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 2vhv_1_A 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 GAVLVDIAIN 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.394 55.300 0.157 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 R N 0.983 121.500 120.500 0.027 0.000 2.265 2 R HA 0.717 5.064 4.340 0.012 0.000 0.319 2 R C -1.325 174.945 176.300 -0.049 0.000 1.006 2 R CA -0.759 55.340 56.100 -0.003 0.000 0.880 2 R CB 1.784 32.082 30.300 -0.003 0.000 1.077 2 R HN 0.480 nan 8.270 nan 0.000 0.454 3 V N 2.534 122.408 119.914 -0.067 0.000 2.378 3 V HA 0.491 4.618 4.120 0.012 0.000 0.288 3 V C 0.422 176.447 176.094 -0.114 0.000 1.016 3 V CA -0.805 61.435 62.300 -0.101 0.000 0.840 3 V CB 1.702 33.456 31.823 -0.115 0.000 0.994 3 V HN 0.942 nan 8.190 nan 0.000 0.431 4 G N 4.366 113.079 108.800 -0.145 0.000 2.415 4 G HA2 0.750 4.717 3.960 0.012 0.000 0.327 4 G HA3 0.750 4.717 3.960 0.012 0.000 0.327 4 G C -1.170 173.589 174.900 -0.235 0.000 1.182 4 G CA -0.484 44.505 45.100 -0.186 0.000 0.924 4 G HN 0.559 nan 8.290 nan 0.000 0.470 5 I N 3.681 124.111 120.570 -0.233 0.000 2.476 5 I HA 0.317 4.494 4.170 0.012 0.000 0.281 5 I C -2.155 173.843 176.117 -0.197 0.000 1.040 5 I CA -2.039 59.127 61.300 -0.224 0.000 1.094 5 I CB 2.450 40.324 38.000 -0.210 0.000 1.219 5 I HN 0.264 nan 8.210 nan 0.000 0.450 6 P HA 0.199 nan 4.420 nan 0.000 0.276 6 P C -0.275 177.017 177.300 -0.014 0.000 1.252 6 P CA -0.319 62.721 63.100 -0.099 0.000 0.802 6 P CB 0.534 32.171 31.700 -0.105 0.000 1.035 7 T N 1.830 116.409 114.554 0.041 0.000 2.930 7 T HA 0.071 4.428 4.350 0.012 0.000 0.306 7 T C 0.452 175.194 174.700 0.070 0.000 1.045 7 T CA -0.085 62.051 62.100 0.061 0.000 1.134 7 T CB -0.030 68.879 68.868 0.068 0.000 0.961 7 T HN 0.318 nan 8.240 nan 0.000 0.545 8 E N 1.937 122.172 120.200 0.058 0.000 2.392 8 E HA 0.119 4.476 4.350 0.012 0.000 0.264 8 E C 1.111 177.726 176.600 0.025 0.000 1.024 8 E CA 0.149 56.579 56.400 0.051 0.000 0.903 8 E CB 1.049 30.773 29.700 0.040 0.000 0.963 8 E HN 0.860 nan 8.360 nan 0.000 0.432 9 T N -1.241 113.332 114.554 0.031 0.000 2.986 9 T HA 0.149 4.506 4.350 0.012 0.000 0.264 9 T C 0.724 175.413 174.700 -0.019 0.000 0.964 9 T CA -0.359 61.745 62.100 0.007 0.000 0.895 9 T CB 0.519 69.406 68.868 0.031 0.000 1.163 9 T HN 0.093 nan 8.240 nan 0.000 0.517 10 K N 2.267 122.663 120.400 -0.008 0.000 2.402 10 K HA 0.091 4.418 4.320 0.012 0.000 0.265 10 K C 0.226 176.793 176.600 -0.055 0.000 0.978 10 K CA -0.062 56.214 56.287 -0.017 0.000 0.913 10 K CB 0.124 32.630 32.500 0.010 0.000 0.954 10 K HN 0.287 nan 8.250 nan 0.000 0.511 11 N N 1.494 120.171 118.700 -0.039 0.000 2.359 11 N HA -0.121 4.626 4.740 0.012 0.000 0.261 11 N C -0.577 174.885 175.510 -0.080 0.000 1.267 11 N CA 0.600 53.623 53.050 -0.046 0.000 0.864 11 N CB -0.045 38.439 38.487 -0.004 0.000 1.063 11 N HN 0.493 nan 8.380 nan 0.000 0.474 12 N N 0.086 118.665 118.700 -0.203 0.000 2.678 12 N HA -0.267 4.480 4.740 0.012 0.000 0.249 12 N C -1.241 173.897 175.510 -0.619 0.000 1.119 12 N CA 0.759 53.532 53.050 -0.462 0.000 0.718 12 N CB -0.669 37.786 38.487 -0.052 0.000 1.060 12 N HN 0.616 nan 8.380 nan 0.000 0.552 13 E N 0.084 120.025 120.200 -0.433 0.000 1.932 13 E HA 0.151 4.509 4.350 0.012 0.000 0.275 13 E C -0.176 176.247 176.600 -0.295 0.000 1.159 13 E CA 0.077 56.339 56.400 -0.229 0.000 0.905 13 E CB -0.340 29.317 29.700 -0.073 0.000 1.059 13 E HN 0.344 nan 8.360 nan 0.000 0.400 14 F N 2.433 122.404 119.950 0.034 0.000 2.765 14 F HA 0.248 4.780 4.527 0.009 0.000 0.302 14 F C 1.252 177.068 175.800 0.027 0.000 1.111 14 F CA -0.261 57.751 58.000 0.020 0.000 1.359 14 F CB 0.294 39.288 39.000 -0.009 0.000 1.097 14 F HN 0.106 nan 8.300 nan 0.000 0.577 15 R N 0.011 120.610 120.500 0.165 0.000 2.580 15 R HA 0.567 4.914 4.340 0.012 0.000 0.267 15 R C -0.741 175.618 176.300 0.099 0.000 1.125 15 R CA -0.489 55.682 56.100 0.119 0.000 1.188 15 R CB 1.610 31.980 30.300 0.116 0.000 1.155 15 R HN -0.027 nan 8.270 nan 0.000 0.586 16 V N -0.498 119.459 119.914 0.073 0.000 3.114 16 V HA 0.499 4.626 4.120 0.012 0.000 0.308 16 V C -0.529 175.599 176.094 0.056 0.000 1.168 16 V CA -0.290 62.060 62.300 0.083 0.000 1.015 16 V CB 2.149 34.058 31.823 0.144 0.000 1.050 16 V HN 0.871 nan 8.190 nan 0.000 0.433 17 A N 4.569 127.419 122.820 0.050 0.000 2.275 17 A HA 0.590 4.917 4.320 0.012 0.000 0.212 17 A C 0.298 177.896 177.584 0.024 0.000 1.201 17 A CA 0.515 52.576 52.037 0.040 0.000 0.843 17 A CB -0.288 18.737 19.000 0.042 0.000 0.873 17 A HN 0.851 nan 8.150 nan 0.000 0.492 18 I N -0.856 119.742 120.570 0.045 0.000 2.918 18 I HA 0.396 4.573 4.170 0.012 0.000 0.301 18 I C -0.565 175.660 176.117 0.180 0.000 1.312 18 I CA -0.346 60.996 61.300 0.070 0.000 1.007 18 I CB 2.431 40.443 38.000 0.020 0.000 1.281 18 I HN 0.140 nan 8.210 nan 0.000 0.440 19 T N 1.877 116.527 114.554 0.160 0.000 2.942 19 T HA 0.553 4.910 4.350 0.012 0.000 0.289 19 T C -2.317 172.553 174.700 0.284 0.000 1.044 19 T CA -1.863 60.345 62.100 0.181 0.000 1.023 19 T CB 1.778 70.679 68.868 0.055 0.000 1.123 19 T HN 0.280 nan 8.240 nan 0.000 0.512 20 P HA -0.246 nan 4.420 nan 0.000 0.219 20 P C 1.729 179.126 177.300 0.160 0.000 1.161 20 P CA 2.369 65.596 63.100 0.212 0.000 0.909 20 P CB -0.379 31.373 31.700 0.087 0.000 0.793 21 A N -0.800 122.100 122.820 0.134 0.000 1.940 21 A HA -0.135 4.192 4.320 0.012 0.000 0.219 21 A C 2.489 180.132 177.584 0.099 0.000 1.176 21 A CA 2.232 54.333 52.037 0.106 0.000 0.631 21 A CB -1.781 17.281 19.000 0.104 0.000 0.814 21 A HN 0.336 nan 8.150 nan 0.000 0.446 22 G N -0.949 107.917 108.800 0.110 0.000 2.403 22 G HA2 0.005 3.972 3.960 0.012 0.000 0.216 22 G HA3 0.005 3.972 3.960 0.012 0.000 0.216 22 G C 1.472 176.419 174.900 0.079 0.000 1.154 22 G CA 1.012 46.165 45.100 0.088 0.000 0.784 22 G HN 0.301 nan 8.290 nan 0.000 0.538 23 V N 1.662 121.636 119.914 0.100 0.000 2.295 23 V HA -0.151 3.976 4.120 0.012 0.000 0.246 23 V C 3.336 179.473 176.094 0.073 0.000 1.049 23 V CA 2.066 64.413 62.300 0.077 0.000 1.024 23 V CB -0.856 31.039 31.823 0.122 0.000 0.648 23 V HN 0.447 nan 8.190 nan 0.000 0.447 24 A N -0.198 122.672 122.820 0.084 0.000 1.933 24 A HA -0.260 4.067 4.320 0.012 0.000 0.218 24 A C 2.188 179.805 177.584 0.055 0.000 1.175 24 A CA 2.152 54.228 52.037 0.066 0.000 0.628 24 A CB -0.451 18.588 19.000 0.065 0.000 0.814 24 A HN 0.574 nan 8.150 nan 0.000 0.444 25 E N 0.094 120.329 120.200 0.059 0.000 2.076 25 E HA -0.038 4.319 4.350 0.012 0.000 0.190 25 E C 1.855 178.493 176.600 0.064 0.000 0.979 25 E CA 0.816 57.248 56.400 0.053 0.000 0.807 25 E CB -0.395 29.336 29.700 0.052 0.000 0.761 25 E HN 0.564 nan 8.360 nan 0.000 0.454 26 L N 0.550 121.818 121.223 0.075 0.000 1.990 26 L HA -0.235 4.112 4.340 0.012 0.000 0.213 26 L C 2.614 179.553 176.870 0.116 0.000 1.072 26 L CA 2.148 57.058 54.840 0.117 0.000 0.755 26 L CB -1.120 40.983 42.059 0.074 0.000 0.889 26 L HN 0.376 nan 8.230 nan 0.000 0.432 27 T N -3.133 111.462 114.554 0.068 0.000 2.881 27 T HA -0.192 4.165 4.350 0.012 0.000 0.270 27 T C 1.958 176.665 174.700 0.012 0.000 1.068 27 T CA 0.693 62.816 62.100 0.039 0.000 1.131 27 T CB -0.311 68.577 68.868 0.033 0.000 0.871 27 T HN 0.247 nan 8.240 nan 0.000 0.479 28 R N 1.111 121.621 120.500 0.017 0.000 2.081 28 R HA 0.065 4.412 4.340 0.012 0.000 0.235 28 R C 2.278 178.561 176.300 -0.028 0.000 1.131 28 R CA 1.124 57.224 56.100 -0.000 0.000 0.960 28 R CB -0.165 30.140 30.300 0.010 0.000 0.856 28 R HN 0.420 nan 8.270 nan 0.000 0.436 29 R N -0.063 120.419 120.500 -0.030 0.000 2.346 29 R HA 0.072 4.419 4.340 0.012 0.000 0.225 29 R C 0.533 176.672 176.300 -0.268 0.000 0.987 29 R CA 0.458 56.497 56.100 -0.101 0.000 1.106 29 R CB 0.333 30.615 30.300 -0.030 0.000 1.090 29 R HN 0.329 nan 8.270 nan 0.000 0.502 30 G N 1.563 110.251 108.800 -0.186 0.000 2.295 30 G HA2 -0.299 3.668 3.960 0.012 0.000 0.287 30 G HA3 -0.299 3.668 3.960 0.012 0.000 0.287 30 G C -0.541 174.176 174.900 -0.305 0.000 1.055 30 G CA 0.200 45.173 45.100 -0.211 0.000 0.922 30 G HN 0.546 nan 8.290 nan 0.000 0.503 31 H N -0.823 118.230 119.070 -0.027 0.000 2.573 31 H HA 0.584 5.147 4.556 0.011 0.000 0.351 31 H C 0.111 175.425 175.328 -0.025 0.000 1.163 31 H CA -0.574 55.457 56.048 -0.029 0.000 1.205 31 H CB 1.512 31.253 29.762 -0.035 0.000 1.605 31 H HN 0.321 nan 8.280 nan 0.000 0.525 32 E N 2.287 122.560 120.200 0.122 0.000 2.115 32 E HA 0.313 4.670 4.350 0.012 0.000 0.282 32 E C -1.286 175.325 176.600 0.017 0.000 0.987 32 E CA -0.648 55.780 56.400 0.047 0.000 0.797 32 E CB 0.712 30.430 29.700 0.030 0.000 1.086 32 E HN 0.258 nan 8.360 nan 0.000 0.397 33 V N 6.605 126.516 119.914 -0.004 0.000 2.370 33 V HA 0.315 4.442 4.120 0.012 0.000 0.283 33 V C -0.276 175.774 176.094 -0.073 0.000 1.023 33 V CA -0.687 61.584 62.300 -0.048 0.000 0.857 33 V CB 0.975 32.765 31.823 -0.055 0.000 0.985 33 V HN 0.639 nan 8.190 nan 0.000 0.443 34 L N 6.674 127.840 121.223 -0.095 0.000 2.313 34 L HA 0.662 5.009 4.340 0.012 0.000 0.283 34 L C -0.569 176.208 176.870 -0.155 0.000 1.013 34 L CA -0.138 54.643 54.840 -0.099 0.000 0.816 34 L CB 1.587 43.604 42.059 -0.070 0.000 1.236 34 L HN 0.468 nan 8.230 nan 0.000 0.419 35 I N 2.598 123.069 120.570 -0.165 0.000 2.478 35 I HA 0.225 4.402 4.170 0.012 0.000 0.287 35 I C -0.182 175.870 176.117 -0.108 0.000 1.042 35 I CA -0.559 60.608 61.300 -0.222 0.000 1.067 35 I CB 2.018 39.733 38.000 -0.475 0.000 1.233 35 I HN 0.642 nan 8.210 nan 0.000 0.431 36 Q N 4.593 124.350 119.800 -0.071 0.000 2.269 36 Q HA 0.202 4.549 4.340 0.012 0.000 0.300 36 Q C 0.203 176.221 176.000 0.031 0.000 1.070 36 Q CA -0.241 55.560 55.803 -0.004 0.000 0.957 36 Q CB 0.865 29.613 28.738 0.017 0.000 1.131 36 Q HN 0.767 nan 8.270 nan 0.000 0.377 37 A N 3.564 126.413 122.820 0.048 0.000 2.567 37 A HA 0.363 4.690 4.320 0.012 0.000 0.240 37 A C 1.252 178.889 177.584 0.088 0.000 1.053 37 A CA 0.662 52.744 52.037 0.076 0.000 0.755 37 A CB -0.464 18.573 19.000 0.062 0.000 0.978 37 A HN 1.368 nan 8.150 nan 0.000 0.507 38 G N 0.920 109.790 108.800 0.116 0.000 2.199 38 G HA2 -0.050 3.917 3.960 0.012 0.000 0.254 38 G HA3 -0.050 3.917 3.960 0.012 0.000 0.254 38 G C 1.242 176.224 174.900 0.136 0.000 0.982 38 G CA 1.109 46.277 45.100 0.113 0.000 0.632 38 G HN 2.049 nan 8.290 nan 0.000 0.529 39 A N 0.117 123.030 122.820 0.156 0.000 2.024 39 A HA 0.353 4.680 4.320 0.012 0.000 0.220 39 A C 2.448 180.162 177.584 0.218 0.000 1.164 39 A CA 2.289 54.418 52.037 0.154 0.000 0.643 39 A CB -0.454 18.604 19.000 0.097 0.000 0.806 39 A HN 1.684 nan 8.150 nan 0.000 0.451 40 G N -1.776 107.202 108.800 0.297 0.000 3.192 40 G HA2 0.239 4.206 3.960 0.012 0.000 0.239 40 G HA3 0.239 4.206 3.960 0.012 0.000 0.239 40 G C 0.984 175.929 174.900 0.074 0.000 1.084 40 G CA 0.540 45.763 45.100 0.205 0.000 0.784 40 G HN 0.524 nan 8.290 nan 0.000 0.540 41 E N 0.361 120.619 120.200 0.097 0.000 2.204 41 E HA -0.014 4.343 4.350 0.012 0.000 0.194 41 E C 2.572 179.218 176.600 0.077 0.000 0.989 41 E CA 0.921 57.361 56.400 0.065 0.000 0.824 41 E CB -0.055 29.691 29.700 0.076 0.000 0.756 41 E HN 0.340 nan 8.360 nan 0.000 0.477 42 G N -0.510 108.383 108.800 0.155 0.000 2.422 42 G HA2 -0.185 3.782 3.960 0.012 0.000 0.218 42 G HA3 -0.185 3.782 3.960 0.012 0.000 0.218 42 G C 1.455 176.411 174.900 0.093 0.000 1.140 42 G CA 0.634 45.868 45.100 0.224 0.000 0.775 42 G HN 0.143 nan 8.290 nan 0.000 0.545 43 S N 0.164 115.911 115.700 0.078 0.000 2.634 43 S HA 0.454 4.931 4.470 0.012 0.000 0.221 43 S C 1.466 176.075 174.600 0.014 0.000 0.952 43 S CA 0.619 58.839 58.200 0.033 0.000 0.930 43 S CB 0.076 63.273 63.200 -0.006 0.000 0.780 43 S HN 1.216 nan 8.310 nan 0.000 0.498 44 A N 0.860 123.676 122.820 -0.006 0.000 2.860 44 A HA -0.202 4.125 4.320 0.012 0.000 0.267 44 A C 0.215 177.767 177.584 -0.052 0.000 1.421 44 A CA 0.605 52.629 52.037 -0.021 0.000 0.831 44 A CB -2.351 16.642 19.000 -0.011 0.000 1.041 44 A HN 0.529 nan 8.150 nan 0.000 0.623 45 I N 2.091 122.592 120.570 -0.116 0.000 2.306 45 I HA 0.275 4.452 4.170 0.012 0.000 0.288 45 I C 1.261 177.209 176.117 -0.281 0.000 1.036 45 I CA 0.263 61.394 61.300 -0.282 0.000 1.221 45 I CB 1.277 38.942 38.000 -0.557 0.000 1.385 45 I HN 0.510 nan 8.210 nan 0.000 0.472 46 T N 0.478 114.917 114.554 -0.192 0.000 2.802 46 T HA 0.060 4.417 4.350 0.012 0.000 0.305 46 T C 0.898 175.560 174.700 -0.064 0.000 1.053 46 T CA -0.530 61.515 62.100 -0.091 0.000 1.058 46 T CB 1.058 69.899 68.868 -0.045 0.000 0.988 46 T HN 0.438 nan 8.240 nan 0.000 0.539 47 D N 1.019 121.453 120.400 0.056 0.000 2.123 47 D HA -0.063 4.584 4.640 0.012 0.000 0.196 47 D C 2.380 178.753 176.300 0.121 0.000 0.992 47 D CA 1.738 55.826 54.000 0.147 0.000 0.833 47 D CB -0.858 40.011 40.800 0.115 0.000 0.954 47 D HN 0.752 nan 8.370 nan 0.000 0.455 48 A N 1.311 124.165 122.820 0.057 0.000 1.883 48 A HA -0.220 4.107 4.320 0.012 0.000 0.217 48 A C 1.866 179.474 177.584 0.039 0.000 1.186 48 A CA 1.921 53.986 52.037 0.045 0.000 0.624 48 A CB -0.546 18.468 19.000 0.023 0.000 0.822 48 A HN 0.061 nan 8.150 nan 0.000 0.444 49 D N -0.798 119.591 120.400 -0.018 0.000 2.133 49 D HA -0.159 4.488 4.640 0.012 0.000 0.195 49 D C 1.732 178.042 176.300 0.017 0.000 0.997 49 D CA 1.214 55.182 54.000 -0.054 0.000 0.840 49 D CB -0.481 40.218 40.800 -0.169 0.000 0.947 49 D HN 0.612 nan 8.370 nan 0.000 0.452 50 F N 1.058 121.023 119.950 0.025 0.000 2.134 50 F HA -0.135 4.398 4.527 0.009 0.000 0.299 50 F C 2.569 178.381 175.800 0.019 0.000 1.097 50 F CA 0.672 58.684 58.000 0.021 0.000 1.264 50 F CB 0.079 39.089 39.000 0.017 0.000 1.001 50 F HN -0.142 nan 8.300 nan 0.000 0.479 51 K N 0.428 120.957 120.400 0.215 0.000 2.020 51 K HA -0.244 4.083 4.320 0.012 0.000 0.212 51 K C 2.260 178.917 176.600 0.096 0.000 1.050 51 K CA 1.357 57.717 56.287 0.122 0.000 0.929 51 K CB -0.515 32.036 32.500 0.086 0.000 0.714 51 K HN 0.224 nan 8.250 nan 0.000 0.443 52 A N 1.124 123.994 122.820 0.084 0.000 1.948 52 A HA -0.199 4.128 4.320 0.012 0.000 0.220 52 A C 2.243 179.868 177.584 0.069 0.000 1.177 52 A CA 2.179 54.253 52.037 0.062 0.000 0.636 52 A CB -0.647 18.381 19.000 0.046 0.000 0.815 52 A HN 0.439 nan 8.150 nan 0.000 0.449 53 A N -2.390 120.490 122.820 0.100 0.000 2.119 53 A HA 0.379 4.706 4.320 0.012 0.000 0.217 53 A C 1.775 179.410 177.584 0.084 0.000 1.153 53 A CA 1.580 53.678 52.037 0.102 0.000 0.692 53 A CB -0.591 18.500 19.000 0.152 0.000 0.799 53 A HN 1.890 nan 8.150 nan 0.000 0.458 54 G N -2.939 105.908 108.800 0.078 0.000 2.173 54 G HA2 0.282 4.249 3.960 0.012 0.000 0.142 54 G HA3 0.282 4.249 3.960 0.012 0.000 0.142 54 G C 0.182 175.104 174.900 0.037 0.000 1.019 54 G CA 0.014 45.144 45.100 0.051 0.000 0.699 54 G HN 1.320 nan 8.290 nan 0.000 0.495 55 A N 0.062 122.908 122.820 0.044 0.000 2.316 55 A HA 0.755 5.082 4.320 0.012 0.000 0.284 55 A C 0.410 177.996 177.584 0.003 0.000 1.115 55 A CA 0.126 52.160 52.037 -0.005 0.000 0.812 55 A CB 0.775 19.735 19.000 -0.066 0.000 1.064 55 A HN 0.641 nan 8.150 nan 0.000 0.489 56 Q N 2.305 122.094 119.800 -0.018 0.000 2.361 56 Q HA 0.333 4.680 4.340 0.012 0.000 0.250 56 Q C -1.144 174.845 176.000 -0.017 0.000 1.023 56 Q CA -0.447 55.351 55.803 -0.008 0.000 0.915 56 Q CB 0.332 29.066 28.738 -0.007 0.000 1.238 56 Q HN 0.612 nan 8.270 nan 0.000 0.451 57 L N 6.185 127.412 121.223 0.007 0.000 2.342 57 L HA 0.206 4.553 4.340 0.012 0.000 0.285 57 L C -0.007 176.871 176.870 0.014 0.000 1.095 57 L CA -0.001 54.847 54.840 0.014 0.000 0.843 57 L CB 0.234 42.323 42.059 0.051 0.000 1.201 57 L HN 0.547 nan 8.230 nan 0.000 0.445 58 V N 0.737 120.654 119.914 0.004 0.000 2.612 58 V HA 0.724 4.851 4.120 0.012 0.000 0.301 58 V C 1.092 177.200 176.094 0.023 0.000 1.046 58 V CA -0.344 61.963 62.300 0.012 0.000 0.946 58 V CB 1.356 33.183 31.823 0.006 0.000 1.003 58 V HN 0.740 nan 8.190 nan 0.000 0.459 59 G N 2.407 111.224 108.800 0.028 0.000 2.511 59 G HA2 0.206 4.173 3.960 0.012 0.000 0.217 59 G HA3 0.206 4.173 3.960 0.012 0.000 0.217 59 G C 0.654 175.577 174.900 0.039 0.000 1.133 59 G CA 0.946 46.066 45.100 0.033 0.000 0.792 59 G HN 1.206 nan 8.290 nan 0.000 0.539 60 T N -3.992 110.588 114.554 0.043 0.000 2.893 60 T HA 0.673 5.030 4.350 0.012 0.000 0.291 60 T C 1.086 175.834 174.700 0.079 0.000 1.028 60 T CA 0.144 62.278 62.100 0.056 0.000 0.995 60 T CB 2.062 70.961 68.868 0.051 0.000 1.051 60 T HN 0.138 nan 8.240 nan 0.000 0.470 61 A N 1.616 124.500 122.820 0.107 0.000 1.930 61 A HA 0.004 4.331 4.320 0.012 0.000 0.217 61 A C 1.684 179.433 177.584 0.275 0.000 1.175 61 A CA 1.761 53.911 52.037 0.189 0.000 0.627 61 A CB -1.062 18.061 19.000 0.206 0.000 0.815 61 A HN 0.898 nan 8.150 nan 0.000 0.443 62 D N -0.771 119.731 120.400 0.171 0.000 2.178 62 D HA -0.165 4.482 4.640 0.012 0.000 0.201 62 D C 1.979 178.376 176.300 0.162 0.000 0.980 62 D CA 1.429 55.518 54.000 0.149 0.000 0.842 62 D CB -0.252 40.587 40.800 0.065 0.000 0.948 62 D HN 0.706 nan 8.370 nan 0.000 0.472 63 Q N 0.410 120.283 119.800 0.122 0.000 2.049 63 Q HA -0.108 4.239 4.340 0.012 0.000 0.198 63 Q C 1.993 178.046 176.000 0.089 0.000 0.971 63 Q CA 0.893 56.750 55.803 0.089 0.000 0.833 63 Q CB 0.094 28.866 28.738 0.057 0.000 0.896 63 Q HN 0.122 nan 8.270 nan 0.000 0.434 64 V N 0.130 120.091 119.914 0.077 0.000 2.231 64 V HA -0.302 3.825 4.120 0.012 0.000 0.248 64 V C 1.838 177.940 176.094 0.014 0.000 1.054 64 V CA 2.281 64.581 62.300 -0.001 0.000 1.015 64 V CB -0.875 30.899 31.823 -0.080 0.000 0.638 64 V HN 0.534 nan 8.190 nan 0.000 0.444 65 W N -0.052 121.247 121.300 -0.001 0.000 2.321 65 W HA -0.200 4.465 4.660 0.009 0.000 0.306 65 W C 2.630 179.152 176.519 0.004 0.000 1.217 65 W CA 1.930 59.276 57.345 0.002 0.000 1.257 65 W CB -0.637 28.827 29.460 0.007 0.000 1.145 65 W HN 0.223 nan 8.180 nan 0.000 0.509 66 A N -0.369 122.592 122.820 0.234 0.000 1.929 66 A HA -0.158 4.169 4.320 0.012 0.000 0.216 66 A C 1.634 179.272 177.584 0.090 0.000 1.176 66 A CA 1.976 54.098 52.037 0.142 0.000 0.628 66 A CB -0.672 18.393 19.000 0.107 0.000 0.816 66 A HN 0.146 nan 8.150 nan 0.000 0.444 67 D N 0.278 120.718 120.400 0.066 0.000 2.120 67 D HA 0.164 4.811 4.640 0.012 0.000 0.202 67 D C 1.234 177.545 176.300 0.018 0.000 0.972 67 D CA 1.127 55.148 54.000 0.036 0.000 0.837 67 D CB -0.623 40.190 40.800 0.021 0.000 0.989 67 D HN 0.367 nan 8.370 nan 0.000 0.469 68 A N 1.487 124.303 122.820 -0.006 0.000 2.548 68 A HA -0.042 4.285 4.320 0.012 0.000 0.247 68 A C 0.924 178.495 177.584 -0.022 0.000 1.067 68 A CA 0.218 52.230 52.037 -0.042 0.000 0.757 68 A CB 0.196 19.128 19.000 -0.114 0.000 0.996 68 A HN 0.026 nan 8.150 nan 0.000 0.504 69 D N 1.321 121.709 120.400 -0.021 0.000 2.106 69 D HA -0.028 4.619 4.640 0.012 0.000 0.203 69 D C 0.691 176.976 176.300 -0.026 0.000 0.977 69 D CA 0.914 54.909 54.000 -0.007 0.000 0.844 69 D CB 0.010 40.812 40.800 0.004 0.000 1.002 69 D HN 0.505 nan 8.370 nan 0.000 0.461 70 L N 1.784 122.974 121.223 -0.055 0.000 2.264 70 L HA 0.364 4.711 4.340 0.012 0.000 0.289 70 L C -0.967 175.844 176.870 -0.098 0.000 1.044 70 L CA -0.401 54.398 54.840 -0.068 0.000 0.807 70 L CB 1.359 43.365 42.059 -0.088 0.000 1.192 70 L HN -0.063 nan 8.230 nan 0.000 0.425 71 L N 5.954 127.108 121.223 -0.116 0.000 2.313 71 L HA 0.469 4.816 4.340 0.012 0.000 0.283 71 L C -1.029 175.743 176.870 -0.163 0.000 1.013 71 L CA -0.358 54.348 54.840 -0.222 0.000 0.816 71 L CB 1.406 43.224 42.059 -0.402 0.000 1.236 71 L HN 0.563 nan 8.230 nan 0.000 0.419 72 L N 6.138 127.264 121.223 -0.162 0.000 2.276 72 L HA 0.519 4.866 4.340 0.012 0.000 0.286 72 L C -0.212 176.579 176.870 -0.132 0.000 1.024 72 L CA -0.418 54.377 54.840 -0.075 0.000 0.826 72 L CB 1.086 43.144 42.059 -0.003 0.000 1.211 72 L HN 0.630 nan 8.230 nan 0.000 0.422 73 K N 1.476 121.790 120.400 -0.144 0.000 2.352 73 K HA 0.511 4.838 4.320 0.012 0.000 0.240 73 K C 0.334 176.921 176.600 -0.022 0.000 1.017 73 K CA -0.790 55.444 56.287 -0.089 0.000 0.851 73 K CB 2.785 35.240 32.500 -0.075 0.000 1.261 73 K HN 0.182 nan 8.250 nan 0.000 0.451 74 V N 0.471 120.434 119.914 0.083 0.000 2.403 74 V HA 0.018 4.145 4.120 0.012 0.000 0.239 74 V C 0.766 177.025 176.094 0.275 0.000 1.041 74 V CA 1.046 63.484 62.300 0.230 0.000 1.051 74 V CB -0.100 31.859 31.823 0.225 0.000 0.704 74 V HN 0.552 nan 8.190 nan 0.000 0.472 75 K N 1.118 121.635 120.400 0.195 0.000 2.177 75 K HA 0.306 4.633 4.320 0.012 0.000 0.238 75 K C 0.127 176.817 176.600 0.149 0.000 1.015 75 K CA -0.534 55.880 56.287 0.213 0.000 0.922 75 K CB 0.753 33.352 32.500 0.165 0.000 1.127 75 K HN 0.409 nan 8.250 nan 0.000 0.469 76 E N 1.566 121.868 120.200 0.170 0.000 2.408 76 E HA 0.165 4.522 4.350 0.012 0.000 0.259 76 E C -2.410 174.292 176.600 0.170 0.000 1.110 76 E CA -1.627 54.858 56.400 0.142 0.000 0.929 76 E CB -0.315 29.483 29.700 0.162 0.000 0.971 76 E HN 0.119 nan 8.360 nan 0.000 0.438 77 P HA 0.142 nan 4.420 nan 0.000 0.269 77 P C -0.384 177.077 177.300 0.269 0.000 1.209 77 P CA 0.078 63.328 63.100 0.250 0.000 0.776 77 P CB 0.392 32.243 31.700 0.251 0.000 0.876 78 I N -1.289 119.350 120.570 0.116 0.000 3.217 78 I HA 0.706 4.883 4.170 0.012 0.000 0.308 78 I C 1.376 177.161 176.117 -0.554 0.000 1.091 78 I CA -1.161 60.088 61.300 -0.085 0.000 1.013 78 I CB 0.860 38.818 38.000 -0.070 0.000 1.250 78 I HN 0.223 nan 8.210 nan 0.000 0.496 79 A N 1.797 124.165 122.820 -0.754 0.000 1.896 79 A HA -0.216 4.111 4.320 0.012 0.000 0.220 79 A C 2.160 179.351 177.584 -0.654 0.000 1.206 79 A CA 2.781 54.203 52.037 -1.025 0.000 0.647 79 A CB -1.451 17.248 19.000 -0.502 0.000 0.828 79 A HN 1.056 nan 8.150 nan 0.000 0.455 80 A N -1.132 121.477 122.820 -0.352 0.000 2.235 80 A HA 0.069 4.396 4.320 0.012 0.000 0.208 80 A C 1.634 179.095 177.584 -0.206 0.000 1.172 80 A CA 1.068 52.975 52.037 -0.217 0.000 0.786 80 A CB -0.316 18.599 19.000 -0.142 0.000 0.804 80 A HN 0.677 nan 8.150 nan 0.000 0.479 81 E N -1.528 118.536 120.200 -0.227 0.000 2.460 81 E HA 0.002 4.359 4.350 0.012 0.000 0.200 81 E C 0.789 177.262 176.600 -0.212 0.000 1.011 81 E CA -0.101 56.136 56.400 -0.272 0.000 0.912 81 E CB -0.074 29.528 29.700 -0.164 0.000 0.953 81 E HN 0.646 nan 8.360 nan 0.000 0.494 82 Y N 1.083 121.239 120.300 -0.240 0.000 2.241 82 Y HA -0.109 4.449 4.550 0.012 0.000 0.286 82 Y C 2.523 178.295 175.900 -0.214 0.000 1.166 82 Y CA 1.277 59.260 58.100 -0.196 0.000 1.203 82 Y CB -1.064 37.326 38.460 -0.118 0.000 0.977 82 Y HN 0.080 nan 8.280 nan 0.000 0.529 83 G N -1.081 107.687 108.800 -0.054 0.000 2.848 83 G HA2 -0.129 3.838 3.960 0.012 0.000 0.208 83 G HA3 -0.129 3.838 3.960 0.012 0.000 0.208 83 G C 1.799 176.588 174.900 -0.186 0.000 1.152 83 G CA 0.099 45.139 45.100 -0.100 0.000 0.789 83 G HN 0.271 nan 8.290 nan 0.000 0.531 84 R N -0.865 119.412 120.500 -0.373 0.000 2.223 84 R HA 0.284 4.631 4.340 0.012 0.000 0.198 84 R C 0.511 176.622 176.300 -0.314 0.000 0.984 84 R CA -0.264 55.519 56.100 -0.528 0.000 1.018 84 R CB -0.034 29.447 30.300 -1.365 0.000 0.945 84 R HN 0.241 nan 8.270 nan 0.000 0.479 85 L N 2.858 123.916 121.223 -0.274 0.000 2.477 85 L HA 0.092 4.439 4.340 0.012 0.000 0.272 85 L C 0.435 177.325 176.870 0.033 0.000 1.157 85 L CA 0.339 55.155 54.840 -0.040 0.000 0.889 85 L CB 0.283 42.306 42.059 -0.060 0.000 1.158 85 L HN 0.145 nan 8.230 nan 0.000 0.473 86 R N 1.984 122.550 120.500 0.110 0.000 2.944 86 R HA 0.524 4.871 4.340 0.012 0.000 0.233 86 R C -0.530 175.839 176.300 0.115 0.000 1.346 86 R CA -1.035 55.128 56.100 0.104 0.000 1.082 86 R CB 0.939 31.309 30.300 0.117 0.000 1.434 86 R HN 0.499 nan 8.270 nan 0.000 0.510 87 H N -0.964 118.119 119.070 0.021 0.000 2.463 87 H HA 0.227 4.790 4.556 0.011 0.000 0.332 87 H C 0.513 175.863 175.328 0.036 0.000 1.127 87 H CA 0.759 56.813 56.048 0.009 0.000 1.238 87 H CB 1.543 31.302 29.762 -0.005 0.000 1.478 87 H HN 0.897 nan 8.280 nan 0.000 0.499 88 G N 3.619 112.117 108.800 -0.503 0.000 2.162 88 G HA2 -0.264 3.703 3.960 0.012 0.000 0.260 88 G HA3 -0.264 3.703 3.960 0.012 0.000 0.260 88 G C 0.239 175.097 174.900 -0.070 0.000 0.976 88 G CA 0.547 45.487 45.100 -0.266 0.000 0.655 88 G HN 0.721 nan 8.290 nan 0.000 0.533 89 Q N -0.184 119.583 119.800 -0.055 0.000 2.245 89 Q HA 0.669 5.016 4.340 0.012 0.000 0.256 89 Q C -0.040 175.928 176.000 -0.055 0.000 0.942 89 Q CA -0.965 54.831 55.803 -0.013 0.000 0.896 89 Q CB 0.783 29.547 28.738 0.044 0.000 1.272 89 Q HN 0.399 nan 8.270 nan 0.000 0.442 90 I N 4.414 124.953 120.570 -0.052 0.000 2.304 90 I HA 0.188 4.365 4.170 0.012 0.000 0.291 90 I C -0.554 175.529 176.117 -0.057 0.000 1.018 90 I CA -0.674 60.570 61.300 -0.094 0.000 1.260 90 I CB 1.002 38.961 38.000 -0.067 0.000 1.390 90 I HN 0.465 nan 8.210 nan 0.000 0.475 91 L N 7.871 129.065 121.223 -0.048 0.000 2.275 91 L HA 0.513 4.860 4.340 0.012 0.000 0.288 91 L C -1.310 175.582 176.870 0.036 0.000 1.046 91 L CA 0.023 54.852 54.840 -0.020 0.000 0.805 91 L CB 0.959 43.026 42.059 0.015 0.000 1.193 91 L HN 0.389 nan 8.230 nan 0.000 0.426 92 F N 5.064 124.881 119.950 -0.222 0.000 2.577 92 F HA 0.703 5.236 4.527 0.011 0.000 0.344 92 F C -0.319 175.104 175.800 -0.627 0.000 1.145 92 F CA -0.111 57.709 58.000 -0.300 0.000 0.996 92 F CB 1.286 40.220 39.000 -0.111 0.000 1.248 92 F HN 0.638 nan 8.300 nan 0.000 0.447 93 T N 4.230 118.040 114.554 -1.239 0.000 2.677 93 T HA 0.420 4.777 4.350 0.012 0.000 0.305 93 T C -1.381 172.522 174.700 -1.328 0.000 1.569 93 T CA -0.531 60.636 62.100 -1.555 0.000 0.984 93 T CB 0.288 68.829 68.868 -0.544 0.000 1.629 93 T HN 0.126 nan 8.240 nan 0.000 0.494 94 F N 2.187 121.760 119.950 -0.629 0.000 2.495 94 F HA 0.377 4.911 4.527 0.011 0.000 0.365 94 F C 1.298 176.873 175.800 -0.375 0.000 1.090 94 F CA 0.008 57.786 58.000 -0.371 0.000 1.235 94 F CB 0.620 39.573 39.000 -0.078 0.000 1.119 94 F HN 0.359 nan 8.300 nan 0.000 0.562 95 L N 1.661 122.699 121.223 -0.309 0.000 2.586 95 L HA 0.088 4.435 4.340 0.012 0.000 0.204 95 L C 0.279 177.097 176.870 -0.088 0.000 1.053 95 L CA -0.092 54.648 54.840 -0.167 0.000 0.856 95 L CB -0.097 41.889 42.059 -0.121 0.000 1.192 95 L HN 0.592 nan 8.230 nan 0.000 0.484 96 H N 0.781 119.895 119.070 0.072 0.000 2.677 96 H HA -0.152 4.411 4.556 0.011 0.000 0.321 96 H C 1.135 176.480 175.328 0.029 0.000 1.171 96 H CA 0.531 56.607 56.048 0.046 0.000 1.139 96 H CB -1.849 27.932 29.762 0.031 0.000 1.515 96 H HN 0.318 nan 8.280 nan 0.000 0.423 97 L N -0.332 120.939 121.223 0.080 0.000 2.109 97 L HA -0.081 4.266 4.340 0.012 0.000 0.207 97 L C 2.741 179.642 176.870 0.051 0.000 1.086 97 L CA 1.260 56.131 54.840 0.052 0.000 0.760 97 L CB -0.299 41.773 42.059 0.021 0.000 0.910 97 L HN 0.492 nan 8.230 nan 0.000 0.437 98 A N 0.184 123.035 122.820 0.052 0.000 2.148 98 A HA -0.186 4.141 4.320 0.012 0.000 0.222 98 A C 2.288 179.895 177.584 0.038 0.000 1.161 98 A CA 1.933 53.993 52.037 0.039 0.000 0.662 98 A CB -0.477 18.544 19.000 0.036 0.000 0.799 98 A HN 0.452 nan 8.150 nan 0.000 0.466 99 A N -2.007 120.844 122.820 0.053 0.000 2.252 99 A HA 0.474 4.801 4.320 0.012 0.000 0.213 99 A C 1.037 178.643 177.584 0.036 0.000 1.188 99 A CA 0.872 52.932 52.037 0.037 0.000 0.863 99 A CB 0.069 19.087 19.000 0.031 0.000 0.893 99 A HN 0.601 nan 8.150 nan 0.000 0.495 100 S N -0.928 114.801 115.700 0.048 0.000 2.779 100 S HA 0.481 4.958 4.470 0.012 0.000 0.293 100 S C 0.497 175.117 174.600 0.033 0.000 1.150 100 S CA -0.608 57.619 58.200 0.045 0.000 1.057 100 S CB 1.278 64.519 63.200 0.068 0.000 1.021 100 S HN 0.335 nan 8.310 nan 0.000 0.485 101 R N 4.644 125.159 120.500 0.024 0.000 2.062 101 R HA 0.237 4.584 4.340 0.012 0.000 0.229 101 R C 2.174 178.476 176.300 0.002 0.000 1.128 101 R CA 2.274 58.381 56.100 0.011 0.000 0.960 101 R CB -1.062 29.244 30.300 0.010 0.000 0.855 101 R HN 0.713 nan 8.270 nan 0.000 0.432 102 A N -0.240 122.597 122.820 0.028 0.000 2.024 102 A HA -0.188 4.139 4.320 0.012 0.000 0.220 102 A C 2.605 180.178 177.584 -0.019 0.000 1.164 102 A CA 1.662 53.727 52.037 0.047 0.000 0.643 102 A CB -1.281 17.794 19.000 0.124 0.000 0.806 102 A HN 0.602 nan 8.150 nan 0.000 0.451 103 C N -1.321 117.981 119.300 0.003 0.000 2.500 103 C HA -0.030 4.437 4.460 0.012 0.000 0.279 103 C C 2.941 177.827 174.990 -0.174 0.000 1.288 103 C CA 1.837 60.797 59.018 -0.096 0.000 1.710 103 C CB -1.318 26.459 27.740 0.061 0.000 2.052 103 C HN 0.601 nan 8.230 nan 0.000 0.488 104 T N 0.571 115.076 114.554 -0.082 0.000 2.746 104 T HA -0.155 4.202 4.350 0.012 0.000 0.267 104 T C 1.353 175.994 174.700 -0.099 0.000 1.039 104 T CA 2.008 64.067 62.100 -0.069 0.000 1.142 104 T CB -0.470 68.383 68.868 -0.026 0.000 0.866 104 T HN 0.544 nan 8.240 nan 0.000 0.444 105 D N 1.126 121.462 120.400 -0.107 0.000 2.149 105 D HA -0.020 4.627 4.640 0.012 0.000 0.198 105 D C 2.346 178.546 176.300 -0.167 0.000 0.990 105 D CA 1.210 55.145 54.000 -0.108 0.000 0.839 105 D CB -0.422 40.330 40.800 -0.079 0.000 0.948 105 D HN 0.401 nan 8.370 nan 0.000 0.460 106 A N 0.531 123.170 122.820 -0.302 0.000 1.902 106 A HA -0.128 4.199 4.320 0.012 0.000 0.217 106 A C 2.406 179.839 177.584 -0.251 0.000 1.181 106 A CA 0.941 52.736 52.037 -0.403 0.000 0.623 106 A CB -0.764 17.659 19.000 -0.961 0.000 0.818 106 A HN 0.243 nan 8.150 nan 0.000 0.443 107 L N -0.804 120.294 121.223 -0.207 0.000 2.131 107 L HA -0.144 4.203 4.340 0.012 0.000 0.210 107 L C 2.420 179.237 176.870 -0.088 0.000 1.092 107 L CA 0.826 55.593 54.840 -0.121 0.000 0.759 107 L CB -0.475 41.528 42.059 -0.093 0.000 0.903 107 L HN 0.360 nan 8.230 nan 0.000 0.435 108 L N -0.849 120.321 121.223 -0.089 0.000 2.131 108 L HA -0.110 4.237 4.340 0.012 0.000 0.206 108 L C 2.010 178.841 176.870 -0.065 0.000 1.087 108 L CA 0.712 55.513 54.840 -0.066 0.000 0.767 108 L CB -0.405 41.621 42.059 -0.055 0.000 0.917 108 L HN 0.214 nan 8.230 nan 0.000 0.441 109 D N -0.639 119.715 120.400 -0.077 0.000 2.194 109 D HA -0.114 4.533 4.640 0.012 0.000 0.204 109 D C 2.386 178.652 176.300 -0.058 0.000 0.964 109 D CA 1.511 55.471 54.000 -0.067 0.000 0.846 109 D CB 0.047 40.804 40.800 -0.071 0.000 0.962 109 D HN 0.261 nan 8.370 nan 0.000 0.490 110 S N -0.257 115.407 115.700 -0.060 0.000 2.428 110 S HA 0.087 4.564 4.470 0.012 0.000 0.230 110 S C 1.786 176.392 174.600 0.009 0.000 1.014 110 S CA 1.129 59.310 58.200 -0.032 0.000 0.957 110 S CB -0.115 63.061 63.200 -0.039 0.000 0.784 110 S HN 0.297 nan 8.310 nan 0.000 0.499 111 G N 0.595 109.393 108.800 -0.003 0.000 2.160 111 G HA2 -0.219 3.748 3.960 0.012 0.000 0.244 111 G HA3 -0.219 3.748 3.960 0.012 0.000 0.244 111 G C 0.039 174.961 174.900 0.037 0.000 1.022 111 G CA 0.387 45.509 45.100 0.036 0.000 0.741 111 G HN 0.839 nan 8.290 nan 0.000 0.508 112 T N 0.706 115.250 114.554 -0.017 0.000 2.882 112 T HA 0.561 4.918 4.350 0.012 0.000 0.287 112 T C 0.971 175.609 174.700 -0.103 0.000 0.992 112 T CA 0.619 62.692 62.100 -0.046 0.000 1.076 112 T CB 0.499 69.366 68.868 -0.002 0.000 0.961 112 T HN 0.351 nan 8.240 nan 0.000 0.490 113 T N 4.119 118.572 114.554 -0.170 0.000 2.799 113 T HA 0.409 4.766 4.350 0.012 0.000 0.296 113 T C 0.101 174.647 174.700 -0.257 0.000 0.947 113 T CA -0.506 61.388 62.100 -0.343 0.000 1.141 113 T CB 0.187 68.607 68.868 -0.745 0.000 0.891 113 T HN 0.680 nan 8.240 nan 0.000 0.533 114 S N 3.465 119.032 115.700 -0.221 0.000 2.538 114 S HA 0.733 5.210 4.470 0.012 0.000 0.288 114 S C -0.876 173.667 174.600 -0.094 0.000 1.108 114 S CA -1.066 57.061 58.200 -0.122 0.000 0.971 114 S CB 1.091 64.246 63.200 -0.074 0.000 1.041 114 S HN 0.451 nan 8.310 nan 0.000 0.483 115 I N 1.901 122.468 120.570 -0.005 0.000 2.530 115 I HA 0.703 4.880 4.170 0.012 0.000 0.297 115 I C 0.187 176.356 176.117 0.087 0.000 1.011 115 I CA -1.151 60.202 61.300 0.089 0.000 1.107 115 I CB 1.278 39.375 38.000 0.162 0.000 1.285 115 I HN 0.944 nan 8.210 nan 0.000 0.436 116 A N 4.874 127.706 122.820 0.020 0.000 2.271 116 A HA 0.477 4.804 4.320 0.012 0.000 0.317 116 A C 0.596 178.113 177.584 -0.112 0.000 1.245 116 A CA -0.521 51.437 52.037 -0.132 0.000 0.857 116 A CB 0.327 19.267 19.000 -0.101 0.000 1.175 116 A HN 0.756 nan 8.150 nan 0.000 0.512 117 Y N 1.135 121.156 120.300 -0.465 0.000 2.096 117 Y HA -0.322 4.234 4.550 0.011 0.000 0.278 117 Y C 2.589 178.320 175.900 -0.282 0.000 1.192 117 Y CA 1.533 59.252 58.100 -0.635 0.000 1.143 117 Y CB 0.163 37.811 38.460 -1.354 0.000 0.963 117 Y HN 0.847 nan 8.280 nan 0.000 0.505 118 E N 0.491 120.736 120.200 0.075 0.000 2.482 118 E HA -0.098 4.259 4.350 0.012 0.000 0.196 118 E C 1.204 177.860 176.600 0.093 0.000 1.047 118 E CA 1.480 57.996 56.400 0.193 0.000 0.869 118 E CB -0.438 29.445 29.700 0.306 0.000 0.836 118 E HN 0.526 nan 8.360 nan 0.000 0.520 119 T N -1.994 112.589 114.554 0.049 0.000 3.044 119 T HA 0.267 4.624 4.350 0.012 0.000 0.260 119 T C 0.559 175.285 174.700 0.042 0.000 1.019 119 T CA -0.379 61.748 62.100 0.045 0.000 0.921 119 T CB 0.087 68.978 68.868 0.039 0.000 1.053 119 T HN -0.072 nan 8.240 nan 0.000 0.533 120 V N 2.486 122.415 119.914 0.025 0.000 2.485 120 V HA 0.314 4.441 4.120 0.012 0.000 0.287 120 V C -0.014 176.085 176.094 0.009 0.000 1.022 120 V CA 0.091 62.392 62.300 0.001 0.000 1.067 120 V CB 0.556 32.304 31.823 -0.125 0.000 0.967 120 V HN 0.626 nan 8.190 nan 0.000 0.479 121 Q N 3.716 123.543 119.800 0.045 0.000 2.271 121 Q HA 0.444 4.791 4.340 0.012 0.000 0.268 121 Q C -0.020 176.024 176.000 0.074 0.000 1.021 121 Q CA -0.604 55.231 55.803 0.053 0.000 0.802 121 Q CB 2.092 30.860 28.738 0.049 0.000 1.282 121 Q HN 0.897 nan 8.270 nan 0.000 0.431 122 T N -0.062 114.538 114.554 0.077 0.000 2.753 122 T HA 0.445 4.802 4.350 0.012 0.000 0.309 122 T C 1.187 175.924 174.700 0.061 0.000 1.043 122 T CA 0.139 62.289 62.100 0.083 0.000 0.964 122 T CB 0.546 69.465 68.868 0.084 0.000 1.206 122 T HN 0.661 nan 8.240 nan 0.000 0.528 123 A N 0.800 123.652 122.820 0.053 0.000 1.968 123 A HA 0.008 4.335 4.320 0.012 0.000 0.217 123 A C 1.797 179.402 177.584 0.035 0.000 1.169 123 A CA 1.396 53.458 52.037 0.042 0.000 0.638 123 A CB -1.055 17.966 19.000 0.035 0.000 0.812 123 A HN 0.933 nan 8.150 nan 0.000 0.446 124 D N -1.683 118.738 120.400 0.035 0.000 2.352 124 D HA 0.261 4.908 4.640 0.012 0.000 0.232 124 D C 1.170 177.488 176.300 0.030 0.000 1.055 124 D CA 0.853 54.870 54.000 0.029 0.000 0.891 124 D CB -0.691 40.124 40.800 0.026 0.000 0.897 124 D HN 0.723 nan 8.370 nan 0.000 0.529 125 G N -0.648 108.173 108.800 0.035 0.000 2.179 125 G HA2 -0.205 3.762 3.960 0.012 0.000 0.260 125 G HA3 -0.205 3.762 3.960 0.012 0.000 0.260 125 G C 0.516 175.439 174.900 0.037 0.000 0.977 125 G CA 0.146 45.266 45.100 0.035 0.000 0.641 125 G HN 0.841 nan 8.290 nan 0.000 0.533 126 A N -0.124 122.719 122.820 0.039 0.000 2.386 126 A HA 0.698 5.025 4.320 0.012 0.000 0.248 126 A C 0.519 178.130 177.584 0.045 0.000 1.082 126 A CA 0.100 52.162 52.037 0.040 0.000 0.789 126 A CB 0.347 19.371 19.000 0.039 0.000 1.025 126 A HN 0.937 nan 8.150 nan 0.000 0.490 127 L N 3.613 124.863 121.223 0.046 0.000 2.360 127 L HA 0.306 4.653 4.340 0.012 0.000 0.265 127 L C -1.568 175.325 176.870 0.038 0.000 1.066 127 L CA -1.403 53.463 54.840 0.043 0.000 0.929 127 L CB 1.430 43.524 42.059 0.059 0.000 1.306 127 L HN 0.596 nan 8.230 nan 0.000 0.434 128 P HA -0.045 nan 4.420 nan 0.000 0.233 128 P C 1.219 178.513 177.300 -0.010 0.000 1.167 128 P CA 0.785 63.902 63.100 0.028 0.000 0.770 128 P CB 0.571 32.310 31.700 0.065 0.000 0.837 129 L N -1.546 119.635 121.223 -0.069 0.000 2.298 129 L HA 0.065 4.412 4.340 0.012 0.000 0.209 129 L C 2.432 179.335 176.870 0.056 0.000 1.084 129 L CA 0.297 55.059 54.840 -0.129 0.000 0.816 129 L CB -0.772 41.083 42.059 -0.340 0.000 0.967 129 L HN -0.055 nan 8.230 nan 0.000 0.460 130 L N 0.798 122.113 121.223 0.154 0.000 2.109 130 L HA -0.031 4.316 4.340 0.012 0.000 0.207 130 L C 2.683 179.641 176.870 0.146 0.000 1.086 130 L CA 1.681 56.675 54.840 0.256 0.000 0.760 130 L CB -0.553 41.633 42.059 0.211 0.000 0.910 130 L HN 0.145 nan 8.230 nan 0.000 0.437 131 A N 1.073 123.952 122.820 0.098 0.000 1.894 131 A HA -0.231 4.096 4.320 0.012 0.000 0.220 131 A C -0.020 177.614 177.584 0.083 0.000 1.237 131 A CA 2.568 54.653 52.037 0.080 0.000 0.660 131 A CB -2.415 16.625 19.000 0.066 0.000 0.835 131 A HN 0.522 nan 8.150 nan 0.000 0.461 132 P HA -0.098 nan 4.420 nan 0.000 0.223 132 P C 1.354 178.703 177.300 0.082 0.000 1.151 132 P CA 1.034 64.182 63.100 0.081 0.000 0.787 132 P CB -0.148 31.596 31.700 0.074 0.000 0.788 133 M N -0.456 119.199 119.600 0.091 0.000 2.236 133 M HA 0.003 4.490 4.480 0.012 0.000 0.266 133 M C 2.143 178.455 176.300 0.019 0.000 1.070 133 M CA 1.170 56.498 55.300 0.048 0.000 1.137 133 M CB -1.730 30.865 32.600 -0.008 0.000 1.378 133 M HN -0.098 nan 8.290 nan 0.000 0.426 134 S N 0.754 116.475 115.700 0.034 0.000 2.368 134 S HA -0.148 4.329 4.470 0.012 0.000 0.225 134 S C 1.783 176.411 174.600 0.047 0.000 1.030 134 S CA 1.230 59.449 58.200 0.032 0.000 0.999 134 S CB -0.226 63.004 63.200 0.049 0.000 0.844 134 S HN 0.510 nan 8.310 nan 0.000 0.459 135 E N 0.587 120.828 120.200 0.069 0.000 2.049 135 E HA -0.144 4.213 4.350 0.012 0.000 0.198 135 E C 2.136 178.769 176.600 0.054 0.000 1.007 135 E CA 1.492 57.938 56.400 0.078 0.000 0.809 135 E CB -0.320 29.436 29.700 0.092 0.000 0.749 135 E HN 0.280 nan 8.360 nan 0.000 0.450 136 V N 1.321 121.266 119.914 0.052 0.000 2.343 136 V HA -0.262 3.865 4.120 0.012 0.000 0.247 136 V C 2.311 178.427 176.094 0.036 0.000 1.051 136 V CA 1.789 64.117 62.300 0.047 0.000 1.036 136 V CB -0.750 31.108 31.823 0.058 0.000 0.654 136 V HN 0.328 nan 8.190 nan 0.000 0.451 137 A N 0.659 123.494 122.820 0.025 0.000 1.877 137 A HA -0.090 4.237 4.320 0.012 0.000 0.216 137 A C 2.459 180.040 177.584 -0.004 0.000 1.186 137 A CA 1.972 54.015 52.037 0.011 0.000 0.620 137 A CB -1.362 17.630 19.000 -0.014 0.000 0.822 137 A HN 0.513 nan 8.150 nan 0.000 0.443 138 G N -0.469 108.328 108.800 -0.004 0.000 2.476 138 G HA2 -0.277 3.690 3.960 0.012 0.000 0.218 138 G HA3 -0.277 3.690 3.960 0.012 0.000 0.218 138 G C 1.780 176.658 174.900 -0.036 0.000 1.164 138 G CA 1.032 46.119 45.100 -0.022 0.000 0.768 138 G HN 0.575 nan 8.290 nan 0.000 0.560 139 R N -0.337 120.151 120.500 -0.020 0.000 2.092 139 R HA 0.151 4.498 4.340 0.012 0.000 0.231 139 R C 2.666 178.954 176.300 -0.020 0.000 1.119 139 R CA 0.604 56.689 56.100 -0.024 0.000 0.970 139 R CB -0.419 29.878 30.300 -0.007 0.000 0.864 139 R HN 0.332 nan 8.270 nan 0.000 0.440 140 L N 0.331 121.552 121.223 -0.003 0.000 2.017 140 L HA -0.158 4.189 4.340 0.012 0.000 0.208 140 L C 2.734 179.574 176.870 -0.051 0.000 1.073 140 L CA 1.182 56.023 54.840 0.001 0.000 0.745 140 L CB -0.684 41.409 42.059 0.056 0.000 0.894 140 L HN 0.224 nan 8.230 nan 0.000 0.432 141 A N 0.276 123.056 122.820 -0.067 0.000 1.903 141 A HA -0.325 4.002 4.320 0.012 0.000 0.219 141 A C 2.512 180.030 177.584 -0.110 0.000 1.191 141 A CA 2.381 54.350 52.037 -0.113 0.000 0.638 141 A CB -0.900 18.050 19.000 -0.083 0.000 0.823 141 A HN 0.457 nan 8.150 nan 0.000 0.451 142 A N 0.052 122.826 122.820 -0.076 0.000 1.858 142 A HA -0.225 4.102 4.320 0.012 0.000 0.216 142 A C 2.254 179.810 177.584 -0.047 0.000 1.190 142 A CA 2.039 54.037 52.037 -0.065 0.000 0.617 142 A CB -0.828 18.134 19.000 -0.063 0.000 0.827 142 A HN 0.817 nan 8.150 nan 0.000 0.443 143 Q N -0.777 119.002 119.800 -0.034 0.000 2.079 143 Q HA -0.078 4.269 4.340 0.012 0.000 0.200 143 Q C 1.860 177.871 176.000 0.019 0.000 0.974 143 Q CA 1.777 57.578 55.803 -0.004 0.000 0.840 143 Q CB -0.717 28.020 28.738 -0.003 0.000 0.898 143 Q HN 0.262 nan 8.270 nan 0.000 0.430 144 V N 1.915 121.809 119.914 -0.035 0.000 2.287 144 V HA -0.233 3.894 4.120 0.012 0.000 0.248 144 V C 2.481 178.575 176.094 -0.000 0.000 1.053 144 V CA 2.165 64.431 62.300 -0.055 0.000 1.027 144 V CB -1.219 30.401 31.823 -0.339 0.000 0.646 144 V HN 0.691 nan 8.190 nan 0.000 0.447 145 G N -0.615 108.125 108.800 -0.099 0.000 2.469 145 G HA2 -0.288 3.679 3.960 0.012 0.000 0.219 145 G HA3 -0.288 3.679 3.960 0.012 0.000 0.219 145 G C 1.778 176.693 174.900 0.024 0.000 1.150 145 G CA 1.194 46.267 45.100 -0.045 0.000 0.763 145 G HN 0.644 nan 8.290 nan 0.000 0.561 146 A N -0.210 122.625 122.820 0.025 0.000 1.908 146 A HA -0.072 4.255 4.320 0.012 0.000 0.218 146 A C 2.246 179.857 177.584 0.045 0.000 1.181 146 A CA 1.819 53.872 52.037 0.027 0.000 0.627 146 A CB -0.662 18.355 19.000 0.030 0.000 0.818 146 A HN 0.482 nan 8.150 nan 0.000 0.445 147 Y N -0.064 120.215 120.300 -0.035 0.000 2.163 147 Y HA -0.183 4.374 4.550 0.012 0.000 0.288 147 Y C 2.456 178.274 175.900 -0.137 0.000 1.136 147 Y CA 2.101 60.144 58.100 -0.094 0.000 1.147 147 Y CB -0.291 38.092 38.460 -0.127 0.000 0.987 147 Y HN 0.491 nan 8.280 nan 0.000 0.509 148 H N -0.381 118.733 119.070 0.074 0.000 2.559 148 H HA 0.006 4.569 4.556 0.011 0.000 0.273 148 H C 1.943 177.250 175.328 -0.036 0.000 1.000 148 H CA 1.026 57.092 56.048 0.030 0.000 1.195 148 H CB 0.062 29.889 29.762 0.108 0.000 1.368 148 H HN 0.385 nan 8.280 nan 0.000 0.592 149 L N 0.514 121.750 121.223 0.022 0.000 2.554 149 L HA 0.035 4.382 4.340 0.012 0.000 0.226 149 L C 0.726 177.556 176.870 -0.066 0.000 1.137 149 L CA 0.037 54.868 54.840 -0.015 0.000 0.863 149 L CB -0.000 42.046 42.059 -0.020 0.000 0.985 149 L HN 0.137 nan 8.230 nan 0.000 0.451 150 M N -0.733 118.782 119.600 -0.142 0.000 2.245 150 M HA -0.013 4.474 4.480 0.012 0.000 0.344 150 M C 1.405 177.632 176.300 -0.121 0.000 1.170 150 M CA 0.195 55.394 55.300 -0.169 0.000 1.135 150 M CB 0.903 33.319 32.600 -0.307 0.000 1.574 150 M HN -0.064 nan 8.290 nan 0.000 0.452 151 R N 1.366 121.813 120.500 -0.088 0.000 2.091 151 R HA -0.144 4.203 4.340 0.012 0.000 0.238 151 R C 2.062 178.326 176.300 -0.060 0.000 1.136 151 R CA 2.554 58.620 56.100 -0.057 0.000 0.959 151 R CB -0.611 29.664 30.300 -0.042 0.000 0.856 151 R HN 0.926 nan 8.270 nan 0.000 0.437 152 T N -1.600 112.901 114.554 -0.087 0.000 2.918 152 T HA -0.126 4.231 4.350 0.012 0.000 0.271 152 T C 1.219 175.874 174.700 -0.076 0.000 1.104 152 T CA 0.991 63.044 62.100 -0.079 0.000 1.114 152 T CB -0.193 68.620 68.868 -0.093 0.000 0.855 152 T HN 0.219 nan 8.240 nan 0.000 0.518 153 Q N 0.453 120.186 119.800 -0.112 0.000 2.280 153 Q HA 0.367 4.714 4.340 0.012 0.000 0.201 153 Q C 1.852 177.879 176.000 0.044 0.000 0.890 153 Q CA 0.641 56.412 55.803 -0.053 0.000 0.947 153 Q CB 0.278 28.914 28.738 -0.169 0.000 1.081 153 Q HN 0.775 nan 8.270 nan 0.000 0.502 154 G N -0.309 108.503 108.800 0.019 0.000 2.258 154 G HA2 -0.248 3.719 3.960 0.012 0.000 0.233 154 G HA3 -0.248 3.719 3.960 0.012 0.000 0.233 154 G C 0.656 175.576 174.900 0.033 0.000 1.006 154 G CA -0.094 45.030 45.100 0.039 0.000 0.620 154 G HN 0.624 nan 8.290 nan 0.000 0.511 155 G N -0.611 108.209 108.800 0.032 0.000 2.631 155 G HA2 0.385 4.352 3.960 0.012 0.000 0.271 155 G HA3 0.385 4.352 3.960 0.012 0.000 0.271 155 G C 0.919 175.818 174.900 -0.001 0.000 1.302 155 G CA 0.668 45.782 45.100 0.024 0.000 1.002 155 G HN 0.532 nan 8.290 nan 0.000 0.519 156 R N -0.812 119.685 120.500 -0.006 0.000 2.152 156 R HA 0.036 4.383 4.340 0.012 0.000 0.232 156 R C 1.766 178.052 176.300 -0.023 0.000 1.117 156 R CA 1.342 57.434 56.100 -0.014 0.000 0.981 156 R CB -0.405 29.885 30.300 -0.017 0.000 0.870 156 R HN 1.190 nan 8.270 nan 0.000 0.451 157 G N -0.191 108.589 108.800 -0.033 0.000 2.204 157 G HA2 -0.200 3.767 3.960 0.012 0.000 0.244 157 G HA3 -0.200 3.767 3.960 0.012 0.000 0.244 157 G C -0.437 174.440 174.900 -0.038 0.000 1.062 157 G CA 0.099 45.175 45.100 -0.041 0.000 0.798 157 G HN 0.196 nan 8.290 nan 0.000 0.496 158 V N 0.615 120.507 119.914 -0.037 0.000 2.483 158 V HA 0.710 4.837 4.120 0.012 0.000 0.295 158 V C 0.558 176.629 176.094 -0.038 0.000 1.035 158 V CA -0.892 61.387 62.300 -0.034 0.000 0.896 158 V CB 1.757 33.561 31.823 -0.032 0.000 0.986 158 V HN 0.554 nan 8.190 nan 0.000 0.447 159 L N 5.413 126.616 121.223 -0.034 0.000 2.326 159 L HA 0.324 4.671 4.340 0.012 0.000 0.278 159 L C 1.218 178.071 176.870 -0.028 0.000 1.092 159 L CA 0.309 55.130 54.840 -0.032 0.000 0.810 159 L CB 1.078 43.120 42.059 -0.027 0.000 1.153 159 L HN 0.619 nan 8.230 nan 0.000 0.439 160 M N 3.365 122.949 119.600 -0.026 0.000 2.226 160 M HA -0.161 4.326 4.480 0.012 0.000 0.257 160 M C 1.420 177.704 176.300 -0.026 0.000 1.070 160 M CA 2.300 57.585 55.300 -0.026 0.000 1.087 160 M CB -1.468 31.119 32.600 -0.022 0.000 1.278 160 M HN 0.880 nan 8.290 nan 0.000 0.426 161 G N -0.925 107.864 108.800 -0.020 0.000 3.371 161 G HA2 0.418 4.385 3.960 0.012 0.000 0.248 161 G HA3 0.418 4.385 3.960 0.012 0.000 0.248 161 G C 0.796 175.687 174.900 -0.015 0.000 1.161 161 G CA 0.430 45.520 45.100 -0.016 0.000 0.796 161 G HN 0.836 nan 8.290 nan 0.000 0.539 162 G N -0.747 108.042 108.800 -0.018 0.000 2.622 162 G HA2 0.080 4.047 3.960 0.012 0.000 0.272 162 G HA3 0.080 4.047 3.960 0.012 0.000 0.272 162 G C 0.122 175.014 174.900 -0.012 0.000 1.308 162 G CA 0.726 45.817 45.100 -0.016 0.000 0.919 162 G HN 1.633 nan 8.290 nan 0.000 0.565 163 V N -3.912 115.996 119.914 -0.010 0.000 3.159 163 V HA 0.842 4.969 4.120 0.012 0.000 0.308 163 V C -2.623 173.467 176.094 -0.005 0.000 1.190 163 V CA -1.718 60.578 62.300 -0.007 0.000 1.037 163 V CB 1.849 33.668 31.823 -0.007 0.000 1.060 163 V HN 0.866 nan 8.190 nan 0.000 0.437 164 P HA 0.350 nan 4.420 nan 0.000 0.261 164 P C 0.924 178.222 177.300 -0.003 0.000 1.183 164 P CA 1.935 65.035 63.100 -0.001 0.000 0.761 164 P CB 0.525 32.225 31.700 0.000 0.000 0.785 165 G N 1.228 110.027 108.800 -0.002 0.000 2.213 165 G HA2 -0.178 3.789 3.960 0.012 0.000 0.236 165 G HA3 -0.178 3.789 3.960 0.012 0.000 0.236 165 G C -0.131 174.766 174.900 -0.006 0.000 0.991 165 G CA -0.081 45.017 45.100 -0.003 0.000 0.629 165 G HN 0.571 nan 8.290 nan 0.000 0.517 166 V N 1.740 121.649 119.914 -0.008 0.000 2.638 166 V HA 0.521 4.648 4.120 0.012 0.000 0.306 166 V C 0.317 176.404 176.094 -0.013 0.000 1.052 166 V CA -0.534 61.760 62.300 -0.011 0.000 0.885 166 V CB 1.775 33.592 31.823 -0.012 0.000 0.999 166 V HN 0.607 nan 8.190 nan 0.000 0.424 167 E N 6.704 126.894 120.200 -0.016 0.000 2.384 167 E HA 0.290 4.647 4.350 0.012 0.000 0.266 167 E C -2.360 174.226 176.600 -0.023 0.000 1.012 167 E CA -1.143 55.245 56.400 -0.019 0.000 0.901 167 E CB 0.590 30.277 29.700 -0.023 0.000 0.967 167 E HN 0.448 nan 8.360 nan 0.000 0.435 168 P HA 0.062 nan 4.420 nan 0.000 0.277 168 P C -0.575 176.704 177.300 -0.036 0.000 1.276 168 P CA -0.497 62.586 63.100 -0.027 0.000 0.788 168 P CB 0.479 32.164 31.700 -0.025 0.000 1.114 169 A N 0.388 123.186 122.820 -0.037 0.000 2.483 169 A HA 0.092 4.419 4.320 0.012 0.000 0.238 169 A C 0.376 177.927 177.584 -0.055 0.000 1.070 169 A CA 0.092 52.102 52.037 -0.044 0.000 0.770 169 A CB -0.503 18.471 19.000 -0.042 0.000 1.008 169 A HN 0.542 nan 8.150 nan 0.000 0.497 170 D N 1.924 122.288 120.400 -0.061 0.000 2.373 170 D HA 0.422 5.069 4.640 0.012 0.000 0.227 170 D C -0.988 175.268 176.300 -0.074 0.000 1.091 170 D CA -0.000 53.954 54.000 -0.075 0.000 0.840 170 D CB 1.061 41.815 40.800 -0.078 0.000 1.060 170 D HN 0.132 nan 8.370 nan 0.000 0.502 171 V N 4.003 123.870 119.914 -0.078 0.000 2.398 171 V HA 0.368 4.495 4.120 0.012 0.000 0.286 171 V C 0.262 176.312 176.094 -0.073 0.000 1.026 171 V CA -0.835 61.420 62.300 -0.073 0.000 0.868 171 V CB 1.878 33.658 31.823 -0.072 0.000 0.982 171 V HN 0.316 nan 8.190 nan 0.000 0.443 172 V N 5.590 125.464 119.914 -0.066 0.000 2.409 172 V HA 0.465 4.592 4.120 0.012 0.000 0.291 172 V C -0.274 175.798 176.094 -0.037 0.000 1.020 172 V CA -0.522 61.745 62.300 -0.055 0.000 0.848 172 V CB 1.957 33.742 31.823 -0.062 0.000 0.990 172 V HN 0.623 nan 8.190 nan 0.000 0.430 173 V N 6.572 126.469 119.914 -0.029 0.000 2.417 173 V HA 0.496 4.623 4.120 0.012 0.000 0.291 173 V C -0.119 175.975 176.094 -0.000 0.000 1.024 173 V CA -0.421 61.870 62.300 -0.015 0.000 0.861 173 V CB 1.861 33.666 31.823 -0.029 0.000 0.985 173 V HN 0.694 nan 8.190 nan 0.000 0.436 174 I N 4.787 125.367 120.570 0.017 0.000 2.307 174 I HA 0.710 4.887 4.170 0.012 0.000 0.287 174 I C 0.661 176.782 176.117 0.008 0.000 1.054 174 I CA -0.040 61.271 61.300 0.018 0.000 1.218 174 I CB 1.033 39.065 38.000 0.053 0.000 1.398 174 I HN 0.863 nan 8.210 nan 0.000 0.475 175 G N 4.193 112.996 108.800 0.005 0.000 3.187 175 G HA2 0.150 4.117 3.960 0.012 0.000 0.682 175 G HA3 0.150 4.117 3.960 0.012 0.000 0.682 175 G C -0.301 174.618 174.900 0.033 0.000 1.266 175 G CA -0.334 44.773 45.100 0.011 0.000 0.902 175 G HN 0.777 nan 8.290 nan 0.000 0.589 176 A N 1.374 124.223 122.820 0.047 0.000 2.545 176 A HA 0.747 5.074 4.320 0.012 0.000 0.277 176 A C 1.589 179.232 177.584 0.098 0.000 1.301 176 A CA 1.314 53.400 52.037 0.083 0.000 0.935 176 A CB -0.194 18.854 19.000 0.080 0.000 1.093 176 A HN 2.053 nan 8.150 nan 0.000 0.519 177 G N -0.575 108.272 108.800 0.078 0.000 2.580 177 G HA2 0.273 4.240 3.960 0.012 0.000 0.225 177 G HA3 0.273 4.240 3.960 0.012 0.000 0.225 177 G C 1.068 176.039 174.900 0.119 0.000 1.521 177 G CA 0.870 46.015 45.100 0.074 0.000 1.068 177 G HN 0.196 nan 8.290 nan 0.000 0.564 178 T N 0.924 115.539 114.554 0.102 0.000 2.701 178 T HA -0.010 4.347 4.350 0.012 0.000 0.263 178 T C 2.776 177.568 174.700 0.154 0.000 1.040 178 T CA 1.831 64.017 62.100 0.143 0.000 1.147 178 T CB -0.560 68.369 68.868 0.103 0.000 0.865 178 T HN 0.544 nan 8.240 nan 0.000 0.426 179 A N 1.541 124.413 122.820 0.086 0.000 1.877 179 A HA 0.121 4.448 4.320 0.012 0.000 0.216 179 A C 2.642 180.250 177.584 0.041 0.000 1.186 179 A CA 1.879 53.944 52.037 0.048 0.000 0.620 179 A CB -1.408 17.598 19.000 0.010 0.000 0.822 179 A HN 0.514 nan 8.150 nan 0.000 0.443 180 G N -1.787 107.045 108.800 0.054 0.000 2.408 180 G HA2 -0.216 3.751 3.960 0.012 0.000 0.217 180 G HA3 -0.216 3.751 3.960 0.012 0.000 0.217 180 G C 1.543 176.474 174.900 0.052 0.000 1.150 180 G CA 1.221 46.342 45.100 0.036 0.000 0.776 180 G HN 0.638 nan 8.290 nan 0.000 0.542 181 Y N 1.845 122.155 120.300 0.017 0.000 2.145 181 Y HA -0.113 4.444 4.550 0.012 0.000 0.286 181 Y C 2.522 178.444 175.900 0.037 0.000 1.145 181 Y CA 2.042 60.166 58.100 0.039 0.000 1.148 181 Y CB -0.360 38.148 38.460 0.081 0.000 0.981 181 Y HN 0.144 nan 8.280 nan 0.000 0.507 182 N N 0.453 119.036 118.700 -0.194 0.000 2.244 182 N HA -0.143 4.604 4.740 0.012 0.000 0.183 182 N C 1.951 177.337 175.510 -0.207 0.000 1.016 182 N CA 1.130 54.018 53.050 -0.270 0.000 0.866 182 N CB -0.296 38.170 38.487 -0.035 0.000 0.980 182 N HN 0.549 nan 8.380 nan 0.000 0.430 183 A N 1.414 124.155 122.820 -0.133 0.000 1.873 183 A HA 0.014 4.341 4.320 0.012 0.000 0.215 183 A C 2.417 179.909 177.584 -0.154 0.000 1.186 183 A CA 1.767 53.737 52.037 -0.113 0.000 0.616 183 A CB -0.796 18.158 19.000 -0.077 0.000 0.823 183 A HN 0.303 nan 8.150 nan 0.000 0.442 184 A N -0.161 122.546 122.820 -0.189 0.000 1.908 184 A HA -0.202 4.125 4.320 0.012 0.000 0.218 184 A C 2.266 179.643 177.584 -0.346 0.000 1.181 184 A CA 1.964 53.855 52.037 -0.243 0.000 0.627 184 A CB -0.511 18.343 19.000 -0.244 0.000 0.818 184 A HN 0.608 nan 8.150 nan 0.000 0.445 185 R N -0.516 119.736 120.500 -0.413 0.000 2.066 185 R HA -0.090 4.257 4.340 0.012 0.000 0.232 185 R C 1.817 178.016 176.300 -0.168 0.000 1.131 185 R CA 1.711 57.600 56.100 -0.352 0.000 0.955 185 R CB -0.302 29.809 30.300 -0.315 0.000 0.851 185 R HN 0.402 nan 8.270 nan 0.000 0.432 186 I N 1.450 121.934 120.570 -0.143 0.000 2.202 186 I HA -0.147 4.030 4.170 0.012 0.000 0.242 186 I C 2.614 178.686 176.117 -0.075 0.000 1.091 186 I CA 1.459 62.712 61.300 -0.079 0.000 1.368 186 I CB -1.672 36.291 38.000 -0.063 0.000 1.058 186 I HN 0.309 nan 8.210 nan 0.000 0.410 187 A N 1.192 123.953 122.820 -0.099 0.000 1.908 187 A HA -0.295 4.032 4.320 0.012 0.000 0.218 187 A C 2.165 179.699 177.584 -0.083 0.000 1.181 187 A CA 2.418 54.404 52.037 -0.085 0.000 0.627 187 A CB -1.159 17.784 19.000 -0.095 0.000 0.818 187 A HN 0.552 nan 8.150 nan 0.000 0.445 188 N N -0.272 118.357 118.700 -0.118 0.000 2.270 188 N HA 0.002 4.749 4.740 0.012 0.000 0.181 188 N C 1.662 177.148 175.510 -0.039 0.000 1.016 188 N CA 1.655 54.644 53.050 -0.100 0.000 0.870 188 N CB -0.544 37.827 38.487 -0.194 0.000 0.979 188 N HN 0.263 nan 8.380 nan 0.000 0.431 189 G N -0.038 108.746 108.800 -0.028 0.000 2.448 189 G HA2 -0.156 3.811 3.960 0.012 0.000 0.219 189 G HA3 -0.156 3.811 3.960 0.012 0.000 0.219 189 G C 1.275 176.174 174.900 -0.001 0.000 1.127 189 G CA 0.519 45.623 45.100 0.007 0.000 0.766 189 G HN 0.367 nan 8.290 nan 0.000 0.552 190 M N 0.141 119.731 119.600 -0.016 0.000 2.561 190 M HA 0.263 4.750 4.480 0.012 0.000 0.238 190 M C 1.794 178.086 176.300 -0.012 0.000 1.131 190 M CA 0.672 55.965 55.300 -0.012 0.000 1.046 190 M CB 0.647 33.237 32.600 -0.017 0.000 1.532 190 M HN 0.325 nan 8.290 nan 0.000 0.497 191 G N 0.549 109.342 108.800 -0.012 0.000 2.175 191 G HA2 -0.202 3.765 3.960 0.012 0.000 0.244 191 G HA3 -0.202 3.765 3.960 0.012 0.000 0.244 191 G C 0.250 175.139 174.900 -0.018 0.000 0.982 191 G CA -0.047 45.048 45.100 -0.009 0.000 0.641 191 G HN 0.670 nan 8.290 nan 0.000 0.527 192 A N 0.245 123.047 122.820 -0.031 0.000 2.425 192 A HA 0.608 4.935 4.320 0.012 0.000 0.242 192 A C 0.810 178.367 177.584 -0.045 0.000 1.077 192 A CA 1.245 53.257 52.037 -0.041 0.000 0.781 192 A CB 0.237 19.207 19.000 -0.051 0.000 1.020 192 A HN 0.855 nan 8.150 nan 0.000 0.494 193 T N 1.864 116.384 114.554 -0.056 0.000 2.749 193 T HA 0.452 4.809 4.350 0.012 0.000 0.295 193 T C -0.142 174.504 174.700 -0.091 0.000 0.936 193 T CA -0.159 61.897 62.100 -0.074 0.000 1.060 193 T CB 0.313 69.114 68.868 -0.112 0.000 0.904 193 T HN 0.424 nan 8.240 nan 0.000 0.500 194 V N 4.097 123.970 119.914 -0.069 0.000 2.513 194 V HA 0.563 4.690 4.120 0.012 0.000 0.299 194 V C 0.231 176.305 176.094 -0.034 0.000 1.035 194 V CA -0.810 61.448 62.300 -0.071 0.000 0.889 194 V CB 1.945 33.707 31.823 -0.102 0.000 0.988 194 V HN 0.935 nan 8.190 nan 0.000 0.440 195 T N 3.670 118.198 114.554 -0.043 0.000 2.841 195 T HA 0.606 4.963 4.350 0.012 0.000 0.285 195 T C -0.548 174.152 174.700 -0.000 0.000 0.991 195 T CA -0.455 61.648 62.100 0.004 0.000 0.966 195 T CB 1.737 70.589 68.868 -0.028 0.000 0.962 195 T HN 0.349 nan 8.240 nan 0.000 0.438 196 V N 4.547 124.475 119.914 0.024 0.000 2.459 196 V HA 0.555 4.682 4.120 0.012 0.000 0.295 196 V C -0.517 175.594 176.094 0.029 0.000 1.029 196 V CA -0.808 61.502 62.300 0.017 0.000 0.874 196 V CB 1.354 33.190 31.823 0.022 0.000 0.985 196 V HN 0.680 nan 8.190 nan 0.000 0.438 197 L N 4.173 125.402 121.223 0.010 0.000 2.330 197 L HA 0.805 5.152 4.340 0.012 0.000 0.271 197 L C -0.278 176.580 176.870 -0.020 0.000 1.013 197 L CA -0.040 54.796 54.840 -0.006 0.000 0.816 197 L CB 1.707 43.749 42.059 -0.029 0.000 1.287 197 L HN 0.638 nan 8.230 nan 0.000 0.435 198 D N -0.114 120.253 120.400 -0.055 0.000 2.685 198 D HA 0.221 4.868 4.640 0.012 0.000 0.236 198 D C -0.216 175.996 176.300 -0.148 0.000 1.233 198 D CA -0.402 53.562 54.000 -0.060 0.000 0.760 198 D CB 1.823 42.627 40.800 0.007 0.000 1.410 198 D HN 0.411 nan 8.370 nan 0.000 0.439 199 I N -0.127 120.362 120.570 -0.135 0.000 3.684 199 I HA 0.283 4.460 4.170 0.012 0.000 0.304 199 I C 0.499 176.663 176.117 0.078 0.000 1.278 199 I CA -0.030 61.177 61.300 -0.156 0.000 1.272 199 I CB -0.342 37.585 38.000 -0.121 0.000 1.029 199 I HN 0.022 nan 8.210 nan 0.000 0.458 200 N N 1.394 120.140 118.700 0.076 0.000 2.558 200 N HA 0.275 5.022 4.740 0.012 0.000 0.242 200 N C 0.586 176.171 175.510 0.125 0.000 0.979 200 N CA -0.469 52.643 53.050 0.105 0.000 0.931 200 N CB 0.788 39.313 38.487 0.063 0.000 1.122 200 N HN 0.080 nan 8.380 nan 0.000 0.508 201 I N 1.700 122.368 120.570 0.164 0.000 2.264 201 I HA -0.205 3.972 4.170 0.012 0.000 0.248 201 I C 1.819 177.991 176.117 0.091 0.000 1.111 201 I CA 0.878 62.266 61.300 0.147 0.000 1.382 201 I CB -0.289 37.774 38.000 0.106 0.000 1.060 201 I HN 0.430 nan 8.210 nan 0.000 0.418 202 D N 1.081 121.523 120.400 0.070 0.000 2.106 202 D HA -0.218 4.429 4.640 0.012 0.000 0.191 202 D C 2.202 178.532 176.300 0.050 0.000 0.997 202 D CA 1.351 55.381 54.000 0.050 0.000 0.834 202 D CB -0.131 40.693 40.800 0.040 0.000 0.956 202 D HN 0.168 nan 8.370 nan 0.000 0.448 203 K N 0.106 120.539 120.400 0.056 0.000 2.074 203 K HA -0.073 4.254 4.320 0.012 0.000 0.209 203 K C 2.188 178.832 176.600 0.073 0.000 1.048 203 K CA 0.638 56.958 56.287 0.056 0.000 0.926 203 K CB -0.357 32.177 32.500 0.056 0.000 0.713 203 K HN 0.199 nan 8.250 nan 0.000 0.444 204 L N -0.599 120.673 121.223 0.083 0.000 2.109 204 L HA -0.036 4.311 4.340 0.012 0.000 0.207 204 L C 2.499 179.420 176.870 0.085 0.000 1.086 204 L CA 0.937 55.832 54.840 0.092 0.000 0.760 204 L CB -0.355 41.765 42.059 0.102 0.000 0.910 204 L HN 0.112 nan 8.230 nan 0.000 0.437 205 R N 0.236 120.778 120.500 0.071 0.000 2.105 205 R HA -0.209 4.138 4.340 0.012 0.000 0.239 205 R C 2.357 178.691 176.300 0.056 0.000 1.135 205 R CA 1.638 57.772 56.100 0.056 0.000 0.967 205 R CB -0.071 30.254 30.300 0.043 0.000 0.861 205 R HN 0.444 nan 8.270 nan 0.000 0.442 206 Q N 0.086 119.919 119.800 0.054 0.000 2.020 206 Q HA -0.167 4.180 4.340 0.012 0.000 0.202 206 Q C 2.255 178.315 176.000 0.100 0.000 0.982 206 Q CA 1.567 57.397 55.803 0.046 0.000 0.838 206 Q CB -0.133 28.613 28.738 0.013 0.000 0.899 206 Q HN 0.359 nan 8.270 nan 0.000 0.423 207 L N 0.652 121.967 121.223 0.153 0.000 2.187 207 L HA -0.243 4.104 4.340 0.012 0.000 0.213 207 L C 1.950 178.977 176.870 0.261 0.000 1.100 207 L CA 1.225 56.229 54.840 0.273 0.000 0.765 207 L CB -0.193 41.997 42.059 0.219 0.000 0.904 207 L HN 0.302 nan 8.230 nan 0.000 0.437 208 D N -0.764 119.725 120.400 0.150 0.000 2.194 208 D HA -0.107 4.540 4.640 0.012 0.000 0.204 208 D C 2.088 178.449 176.300 0.101 0.000 0.964 208 D CA 1.067 55.134 54.000 0.111 0.000 0.846 208 D CB 0.249 41.088 40.800 0.065 0.000 0.962 208 D HN 0.256 nan 8.370 nan 0.000 0.490 209 A N 0.415 123.284 122.820 0.082 0.000 1.854 209 A HA -0.113 4.214 4.320 0.012 0.000 0.214 209 A C 2.161 179.759 177.584 0.023 0.000 1.192 209 A CA 1.561 53.623 52.037 0.041 0.000 0.611 209 A CB -0.856 18.156 19.000 0.019 0.000 0.832 209 A HN 0.353 nan 8.150 nan 0.000 0.442 210 E N -1.179 119.034 120.200 0.023 0.000 2.085 210 E HA -0.189 4.168 4.350 0.012 0.000 0.194 210 E C 0.798 177.200 176.600 -0.331 0.000 0.994 210 E CA 1.425 57.733 56.400 -0.155 0.000 0.801 210 E CB -0.180 29.419 29.700 -0.168 0.000 0.743 210 E HN 0.604 nan 8.360 nan 0.000 0.453 211 F N -0.537 119.449 119.950 0.060 0.000 2.641 211 F HA 0.245 4.779 4.527 0.011 0.000 0.302 211 F C 0.334 176.147 175.800 0.021 0.000 1.098 211 F CA -0.430 57.597 58.000 0.045 0.000 1.318 211 F CB 0.189 39.220 39.000 0.052 0.000 1.035 211 F HN -0.031 nan 8.300 nan 0.000 0.551 212 C N 2.160 121.529 119.300 0.116 0.000 3.409 212 C HA -0.084 4.383 4.460 0.012 0.000 0.273 212 C C 1.818 176.845 174.990 0.062 0.000 1.375 212 C CA 0.585 59.643 59.018 0.066 0.000 2.175 212 C CB -2.028 25.732 27.740 0.033 0.000 1.410 212 C HN 1.091 nan 8.230 nan 0.000 0.550 213 G N -0.079 108.759 108.800 0.063 0.000 2.212 213 G HA2 -0.391 3.576 3.960 0.012 0.000 0.266 213 G HA3 -0.391 3.576 3.960 0.012 0.000 0.266 213 G C 1.020 175.884 174.900 -0.060 0.000 0.978 213 G CA 0.868 45.958 45.100 -0.016 0.000 0.632 213 G HN 0.749 nan 8.290 nan 0.000 0.537 214 R N 0.015 120.545 120.500 0.049 0.000 2.115 214 R HA 0.190 4.537 4.340 0.012 0.000 0.230 214 R C 0.918 177.249 176.300 0.051 0.000 1.111 214 R CA 0.723 56.858 56.100 0.059 0.000 0.976 214 R CB -0.141 30.233 30.300 0.124 0.000 0.870 214 R HN 0.493 nan 8.270 nan 0.000 0.445 215 I N 1.798 122.378 120.570 0.016 0.000 2.315 215 I HA 0.099 4.276 4.170 0.012 0.000 0.291 215 I C -0.477 175.663 176.117 0.038 0.000 1.006 215 I CA -0.663 60.626 61.300 -0.018 0.000 1.265 215 I CB 1.170 39.032 38.000 -0.231 0.000 1.387 215 I HN 0.111 nan 8.210 nan 0.000 0.475 216 H N 3.482 122.538 119.070 -0.022 0.000 2.732 216 H HA 0.257 4.820 4.556 0.012 0.000 0.351 216 H C 0.180 175.516 175.328 0.012 0.000 1.090 216 H CA -0.061 55.990 56.048 0.005 0.000 1.431 216 H CB 0.677 30.439 29.762 0.000 0.000 1.447 216 H HN 0.527 nan 8.280 nan 0.000 0.582 217 T N 2.001 116.625 114.554 0.117 0.000 2.824 217 T HA 0.671 5.028 4.350 0.012 0.000 0.282 217 T C -0.229 174.538 174.700 0.112 0.000 0.993 217 T CA -1.291 60.869 62.100 0.099 0.000 0.967 217 T CB 1.548 70.466 68.868 0.085 0.000 0.960 217 T HN 0.369 nan 8.240 nan 0.000 0.441 218 R N 1.967 122.532 120.500 0.107 0.000 2.621 218 R HA 0.285 4.632 4.340 0.012 0.000 0.292 218 R C -1.303 175.082 176.300 0.141 0.000 0.969 218 R CA -0.853 55.322 56.100 0.125 0.000 0.887 218 R CB 1.927 32.285 30.300 0.097 0.000 1.180 218 R HN 0.878 nan 8.270 nan 0.000 0.450 219 Y N 1.341 121.675 120.300 0.056 0.000 2.569 219 Y HA -0.054 4.503 4.550 0.012 0.000 0.332 219 Y C 0.987 176.920 175.900 0.054 0.000 1.120 219 Y CA 0.679 58.809 58.100 0.051 0.000 1.416 219 Y CB 0.829 39.319 38.460 0.049 0.000 1.210 219 Y HN 0.582 nan 8.280 nan 0.000 0.528 220 S N 5.264 120.666 115.700 -0.497 0.000 3.988 220 S HA 0.026 4.503 4.470 0.012 0.000 0.180 220 S C -0.085 174.290 174.600 -0.374 0.000 1.242 220 S CA -0.071 57.916 58.200 -0.356 0.000 0.947 220 S CB -1.472 61.554 63.200 -0.290 0.000 1.519 220 S HN 0.709 nan 8.310 nan 0.000 0.439 221 S N 1.662 117.278 115.700 -0.140 0.000 2.617 221 S HA 0.638 5.115 4.470 0.012 0.000 0.269 221 S C 1.580 176.212 174.600 0.054 0.000 1.292 221 S CA -0.376 57.855 58.200 0.052 0.000 1.010 221 S CB 1.339 64.691 63.200 0.252 0.000 0.944 221 S HN 0.530 nan 8.310 nan 0.000 0.536 222 A N 1.343 124.206 122.820 0.071 0.000 1.892 222 A HA -0.130 4.197 4.320 0.012 0.000 0.218 222 A C 1.906 179.538 177.584 0.080 0.000 1.188 222 A CA 2.042 54.114 52.037 0.059 0.000 0.631 222 A CB -1.619 17.420 19.000 0.066 0.000 0.822 222 A HN 1.067 nan 8.150 nan 0.000 0.447 223 Y N 0.519 120.833 120.300 0.023 0.000 2.070 223 Y HA -0.233 4.325 4.550 0.012 0.000 0.280 223 Y C 2.473 178.386 175.900 0.021 0.000 1.148 223 Y CA 2.396 60.510 58.100 0.024 0.000 1.125 223 Y CB -0.161 38.321 38.460 0.037 0.000 0.975 223 Y HN 0.326 nan 8.280 nan 0.000 0.492 224 E N 0.002 120.257 120.200 0.091 0.000 2.106 224 E HA -0.185 4.172 4.350 0.012 0.000 0.192 224 E C 2.219 178.775 176.600 -0.073 0.000 0.984 224 E CA 1.107 57.510 56.400 0.003 0.000 0.806 224 E CB -0.548 29.228 29.700 0.127 0.000 0.750 224 E HN 0.493 nan 8.360 nan 0.000 0.458 225 L N 1.618 122.808 121.223 -0.054 0.000 2.005 225 L HA -0.167 4.180 4.340 0.012 0.000 0.207 225 L C 2.079 178.893 176.870 -0.093 0.000 1.072 225 L CA 1.738 56.540 54.840 -0.063 0.000 0.744 225 L CB -0.265 41.767 42.059 -0.045 0.000 0.895 225 L HN 0.040 nan 8.230 nan 0.000 0.433 226 E N -0.781 119.352 120.200 -0.111 0.000 2.085 226 E HA -0.212 4.145 4.350 0.012 0.000 0.194 226 E C 2.024 178.530 176.600 -0.157 0.000 0.994 226 E CA 1.084 57.408 56.400 -0.127 0.000 0.801 226 E CB -0.508 29.119 29.700 -0.121 0.000 0.743 226 E HN 0.698 nan 8.360 nan 0.000 0.453 227 G N 1.222 109.880 108.800 -0.236 0.000 2.402 227 G HA2 -0.199 3.768 3.960 0.012 0.000 0.216 227 G HA3 -0.199 3.768 3.960 0.012 0.000 0.216 227 G C 1.716 176.532 174.900 -0.141 0.000 1.162 227 G CA 0.835 45.797 45.100 -0.229 0.000 0.777 227 G HN 0.343 nan 8.290 nan 0.000 0.539 228 A N 0.250 122.997 122.820 -0.121 0.000 1.858 228 A HA 0.035 4.362 4.320 0.012 0.000 0.216 228 A C 2.623 180.153 177.584 -0.090 0.000 1.190 228 A CA 1.977 53.960 52.037 -0.090 0.000 0.617 228 A CB -0.801 18.157 19.000 -0.070 0.000 0.827 228 A HN 0.253 nan 8.150 nan 0.000 0.443 229 V N 0.417 120.274 119.914 -0.094 0.000 2.261 229 V HA -0.284 3.843 4.120 0.012 0.000 0.246 229 V C 2.416 178.459 176.094 -0.086 0.000 1.047 229 V CA 2.305 64.545 62.300 -0.101 0.000 1.015 229 V CB -0.730 31.024 31.823 -0.114 0.000 0.642 229 V HN 0.522 nan 8.190 nan 0.000 0.446 230 K N -0.404 119.951 120.400 -0.075 0.000 2.218 230 K HA -0.190 4.137 4.320 0.012 0.000 0.205 230 K C 2.226 178.794 176.600 -0.053 0.000 1.046 230 K CA 1.318 57.577 56.287 -0.048 0.000 0.933 230 K CB -0.196 32.285 32.500 -0.033 0.000 0.728 230 K HN 0.380 nan 8.250 nan 0.000 0.454 231 R N -0.190 120.271 120.500 -0.066 0.000 2.290 231 R HA 0.147 4.494 4.340 0.012 0.000 0.197 231 R C 0.314 176.574 176.300 -0.066 0.000 0.913 231 R CA -0.113 55.949 56.100 -0.064 0.000 1.040 231 R CB 0.537 30.795 30.300 -0.070 0.000 0.992 231 R HN 0.006 nan 8.270 nan 0.000 0.500 232 A N 1.022 123.799 122.820 -0.073 0.000 2.388 232 A HA 0.086 4.413 4.320 0.012 0.000 0.257 232 A C 0.210 177.754 177.584 -0.067 0.000 1.095 232 A CA -0.354 51.638 52.037 -0.075 0.000 0.791 232 A CB 0.473 19.421 19.000 -0.087 0.000 1.029 232 A HN 0.094 nan 8.150 nan 0.000 0.489 233 D N -0.026 120.337 120.400 -0.062 0.000 2.213 233 D HA 0.061 4.708 4.640 0.012 0.000 0.205 233 D C -0.025 176.241 176.300 -0.057 0.000 0.961 233 D CA 1.184 55.153 54.000 -0.052 0.000 0.853 233 D CB 0.202 40.974 40.800 -0.046 0.000 0.967 233 D HN 0.363 nan 8.370 nan 0.000 0.496 234 L N 0.524 121.706 121.223 -0.068 0.000 2.505 234 L HA 0.350 4.697 4.340 0.012 0.000 0.266 234 L C -1.563 175.256 176.870 -0.085 0.000 0.954 234 L CA -0.671 54.125 54.840 -0.074 0.000 0.852 234 L CB 2.388 44.411 42.059 -0.060 0.000 1.282 234 L HN -0.357 nan 8.230 nan 0.000 0.403 235 V N 6.094 125.942 119.914 -0.109 0.000 2.495 235 V HA 0.563 4.690 4.120 0.012 0.000 0.298 235 V C -0.137 175.954 176.094 -0.005 0.000 1.031 235 V CA -0.363 61.880 62.300 -0.095 0.000 0.871 235 V CB 1.717 33.409 31.823 -0.218 0.000 0.988 235 V HN 0.654 nan 8.190 nan 0.000 0.432 236 I N 3.376 123.971 120.570 0.041 0.000 2.389 236 I HA 0.576 4.753 4.170 0.012 0.000 0.288 236 I C 0.702 176.884 176.117 0.107 0.000 0.999 236 I CA -0.252 61.087 61.300 0.065 0.000 1.129 236 I CB 1.884 39.874 38.000 -0.015 0.000 1.288 236 I HN 0.737 nan 8.210 nan 0.000 0.444 237 G N 4.510 113.355 108.800 0.075 0.000 2.329 237 G HA2 0.590 4.558 3.960 0.012 0.000 0.309 237 G HA3 0.590 4.558 3.960 0.012 0.000 0.309 237 G C -0.060 174.745 174.900 -0.158 0.000 1.110 237 G CA -0.274 44.766 45.100 -0.100 0.000 0.923 237 G HN 0.762 nan 8.290 nan 0.000 0.430 238 A N 2.751 125.524 122.820 -0.078 0.000 3.045 238 A HA 0.537 4.864 4.320 0.012 0.000 0.244 238 A C 0.216 177.777 177.584 -0.039 0.000 0.917 238 A CA -0.154 51.847 52.037 -0.061 0.000 1.075 238 A CB 0.013 18.995 19.000 -0.030 0.000 1.202 238 A HN 1.480 nan 8.150 nan 0.000 0.486 239 V N -1.936 117.947 119.914 -0.052 0.000 2.834 239 V HA 0.961 5.088 4.120 0.012 0.000 0.313 239 V C -0.550 175.528 176.094 -0.026 0.000 1.060 239 V CA -1.032 61.250 62.300 -0.029 0.000 0.989 239 V CB 1.564 33.372 31.823 -0.026 0.000 1.041 239 V HN 0.750 nan 8.190 nan 0.000 0.459 240 L N 2.584 123.802 121.223 -0.008 0.000 2.666 240 L HA 0.655 5.002 4.340 0.012 0.000 0.259 240 L C -1.257 175.618 176.870 0.009 0.000 0.919 240 L CA -0.038 54.803 54.840 0.002 0.000 0.927 240 L CB 2.014 44.080 42.059 0.012 0.000 1.423 240 L HN 0.657 nan 8.230 nan 0.000 0.426 241 V N 6.022 125.942 119.914 0.010 0.000 2.370 241 V HA 0.477 4.604 4.120 0.012 0.000 0.283 241 V C -2.043 174.062 176.094 0.019 0.000 1.023 241 V CA -1.738 60.569 62.300 0.012 0.000 0.857 241 V CB 1.584 33.411 31.823 0.006 0.000 0.985 241 V HN 0.686 nan 8.190 nan 0.000 0.443 242 P HA 0.065 nan 4.420 nan 0.000 0.253 242 P C 0.949 178.268 177.300 0.031 0.000 1.159 242 P CA 1.569 64.689 63.100 0.033 0.000 0.779 242 P CB 0.031 31.750 31.700 0.032 0.000 0.745 243 G N 2.348 111.175 108.800 0.045 0.000 2.148 243 G HA2 -0.112 3.855 3.960 0.012 0.000 0.254 243 G HA3 -0.112 3.855 3.960 0.012 0.000 0.254 243 G C 0.301 175.221 174.900 0.033 0.000 0.981 243 G CA -0.057 45.069 45.100 0.045 0.000 0.670 243 G HN 0.845 nan 8.290 nan 0.000 0.528 244 A N -0.486 122.350 122.820 0.026 0.000 2.337 244 A HA 0.800 5.127 4.320 0.012 0.000 0.331 244 A C 0.419 178.014 177.584 0.018 0.000 1.137 244 A CA 0.066 52.112 52.037 0.014 0.000 0.807 244 A CB 0.898 19.900 19.000 0.002 0.000 1.250 244 A HN 0.663 nan 8.150 nan 0.000 0.468 245 K N 1.461 121.869 120.400 0.013 0.000 2.484 245 K HA 0.309 4.636 4.320 0.012 0.000 0.280 245 K C 0.491 177.092 176.600 0.001 0.000 1.013 245 K CA 0.266 56.559 56.287 0.009 0.000 1.029 245 K CB 0.262 32.767 32.500 0.009 0.000 0.902 245 K HN 0.866 nan 8.250 nan 0.000 0.481 246 A N 6.132 128.947 122.820 -0.009 0.000 2.531 246 A HA 0.179 4.506 4.320 0.012 0.000 0.236 246 A C -2.078 175.501 177.584 -0.008 0.000 1.062 246 A CA -0.956 51.069 52.037 -0.019 0.000 0.760 246 A CB -0.363 18.607 19.000 -0.049 0.000 0.995 246 A HN 0.662 nan 8.150 nan 0.000 0.501 247 P HA 0.249 nan 4.420 nan 0.000 0.277 247 P C -1.033 176.279 177.300 0.020 0.000 1.240 247 P CA -0.426 62.678 63.100 0.008 0.000 0.798 247 P CB 0.706 32.409 31.700 0.006 0.000 0.979 248 K N 3.019 123.440 120.400 0.035 0.000 2.263 248 K HA 0.269 4.596 4.320 0.012 0.000 0.282 248 K C 0.737 177.379 176.600 0.070 0.000 1.089 248 K CA -0.283 56.042 56.287 0.064 0.000 0.907 248 K CB 0.608 33.148 32.500 0.067 0.000 1.148 248 K HN 0.496 nan 8.250 nan 0.000 0.470 249 L N 1.111 122.393 121.223 0.098 0.000 2.575 249 L HA 0.167 4.514 4.340 0.012 0.000 0.228 249 L C 0.263 177.183 176.870 0.084 0.000 1.075 249 L CA 0.051 54.938 54.840 0.078 0.000 0.867 249 L CB 0.651 42.751 42.059 0.069 0.000 1.097 249 L HN 0.079 nan 8.230 nan 0.000 0.485 250 V N 0.715 120.715 119.914 0.142 0.000 2.349 250 V HA 0.233 4.360 4.120 0.012 0.000 0.284 250 V C 0.238 176.392 176.094 0.101 0.000 1.014 250 V CA -0.663 61.682 62.300 0.076 0.000 0.826 250 V CB 1.376 33.188 31.823 -0.018 0.000 1.009 250 V HN 0.270 nan 8.190 nan 0.000 0.431 251 S N 3.394 119.124 115.700 0.050 0.000 2.592 251 S HA 0.230 4.707 4.470 0.012 0.000 0.271 251 S C 1.017 175.656 174.600 0.065 0.000 1.326 251 S CA -0.367 57.867 58.200 0.057 0.000 1.024 251 S CB 0.967 64.176 63.200 0.016 0.000 0.921 251 S HN 0.569 nan 8.310 nan 0.000 0.527 252 N N 1.570 120.328 118.700 0.096 0.000 2.205 252 N HA -0.121 4.626 4.740 0.012 0.000 0.186 252 N C 1.914 177.474 175.510 0.083 0.000 1.015 252 N CA 1.502 54.637 53.050 0.142 0.000 0.862 252 N CB -0.707 37.871 38.487 0.152 0.000 0.986 252 N HN 0.773 nan 8.380 nan 0.000 0.429 253 S N -0.059 115.641 115.700 -0.001 0.000 2.368 253 S HA -0.059 4.418 4.470 0.012 0.000 0.224 253 S C 1.858 176.321 174.600 -0.230 0.000 1.029 253 S CA 0.516 58.651 58.200 -0.110 0.000 0.988 253 S CB -0.313 62.826 63.200 -0.102 0.000 0.838 253 S HN 0.233 nan 8.310 nan 0.000 0.462 254 L N 2.172 123.291 121.223 -0.173 0.000 2.017 254 L HA 0.048 4.395 4.340 0.012 0.000 0.208 254 L C 2.376 179.174 176.870 -0.119 0.000 1.073 254 L CA 1.741 56.466 54.840 -0.191 0.000 0.745 254 L CB -1.106 40.883 42.059 -0.117 0.000 0.894 254 L HN 0.258 nan 8.230 nan 0.000 0.432 255 V N 0.410 120.289 119.914 -0.058 0.000 2.546 255 V HA -0.311 3.816 4.120 0.012 0.000 0.254 255 V C 2.748 178.798 176.094 -0.074 0.000 1.076 255 V CA 1.515 63.814 62.300 -0.001 0.000 1.087 255 V CB -1.586 30.327 31.823 0.149 0.000 0.674 255 V HN 0.626 nan 8.190 nan 0.000 0.470 256 A N -1.306 121.358 122.820 -0.260 0.000 2.119 256 A HA -0.157 4.170 4.320 0.012 0.000 0.217 256 A C 1.848 179.445 177.584 0.022 0.000 1.153 256 A CA 1.222 53.043 52.037 -0.360 0.000 0.692 256 A CB -0.589 18.061 19.000 -0.585 0.000 0.799 256 A HN 0.651 nan 8.150 nan 0.000 0.458 257 H N -1.208 117.770 119.070 -0.154 0.000 2.539 257 H HA 0.338 4.901 4.556 0.012 0.000 0.269 257 H C 0.526 175.804 175.328 -0.082 0.000 0.980 257 H CA -0.092 55.893 56.048 -0.104 0.000 1.152 257 H CB -0.178 29.529 29.762 -0.090 0.000 1.407 257 H HN 0.418 nan 8.280 nan 0.000 0.564 258 M N 0.509 120.127 119.600 0.030 0.000 2.247 258 M HA 0.143 4.630 4.480 0.012 0.000 0.326 258 M C 0.400 176.691 176.300 -0.015 0.000 1.134 258 M CA -0.251 55.046 55.300 -0.005 0.000 1.136 258 M CB 1.065 33.656 32.600 -0.015 0.000 1.454 258 M HN -0.069 nan 8.290 nan 0.000 0.467 259 K N 2.641 123.027 120.400 -0.024 0.000 2.484 259 K HA 0.074 4.401 4.320 0.012 0.000 0.280 259 K C -2.223 174.370 176.600 -0.011 0.000 1.013 259 K CA -1.042 55.231 56.287 -0.023 0.000 1.029 259 K CB -0.301 32.182 32.500 -0.028 0.000 0.902 259 K HN 0.281 nan 8.250 nan 0.000 0.481 260 P HA -0.061 nan 4.420 nan 0.000 0.264 260 P C 0.570 177.872 177.300 0.005 0.000 1.193 260 P CA 0.532 63.635 63.100 0.005 0.000 0.763 260 P CB 0.755 32.456 31.700 0.002 0.000 0.810 261 G N 1.791 110.601 108.800 0.016 0.000 2.175 261 G HA2 -0.165 3.802 3.960 0.012 0.000 0.244 261 G HA3 -0.165 3.802 3.960 0.012 0.000 0.244 261 G C 0.417 175.323 174.900 0.011 0.000 0.982 261 G CA 0.032 45.140 45.100 0.015 0.000 0.641 261 G HN 0.868 nan 8.290 nan 0.000 0.527 262 A N -0.288 122.534 122.820 0.004 0.000 2.483 262 A HA 0.584 4.911 4.320 0.012 0.000 0.238 262 A C 0.607 178.190 177.584 -0.002 0.000 1.070 262 A CA 0.821 52.851 52.037 -0.012 0.000 0.770 262 A CB 0.721 19.705 19.000 -0.027 0.000 1.008 262 A HN 1.206 nan 8.150 nan 0.000 0.497 263 V N 2.764 122.664 119.914 -0.024 0.000 2.483 263 V HA 0.458 4.585 4.120 0.012 0.000 0.295 263 V C -0.474 175.554 176.094 -0.109 0.000 1.035 263 V CA -0.340 61.943 62.300 -0.029 0.000 0.896 263 V CB 1.320 33.143 31.823 -0.000 0.000 0.986 263 V HN 0.687 nan 8.190 nan 0.000 0.447 264 L N 5.002 126.111 121.223 -0.191 0.000 2.349 264 L HA 0.573 4.920 4.340 0.012 0.000 0.278 264 L C -0.457 176.320 176.870 -0.155 0.000 0.996 264 L CA -0.204 54.431 54.840 -0.341 0.000 0.825 264 L CB 1.998 43.492 42.059 -0.942 0.000 1.243 264 L HN 0.379 nan 8.230 nan 0.000 0.412 265 V N 1.925 121.853 119.914 0.024 0.000 2.328 265 V HA 0.298 4.425 4.120 0.012 0.000 0.278 265 V C -0.455 175.641 176.094 0.005 0.000 1.021 265 V CA -0.497 61.819 62.300 0.027 0.000 0.838 265 V CB 1.460 33.236 31.823 -0.079 0.000 0.999 265 V HN 0.604 nan 8.190 nan 0.000 0.447 266 D N 4.619 124.919 120.400 -0.167 0.000 2.499 266 D HA 0.335 4.982 4.640 0.012 0.000 0.225 266 D C 1.140 177.254 176.300 -0.310 0.000 1.124 266 D CA -0.195 53.452 54.000 -0.589 0.000 0.938 266 D CB 0.823 41.099 40.800 -0.874 0.000 1.014 266 D HN 0.473 nan 8.370 nan 0.000 0.517 267 I N 1.615 122.046 120.570 -0.232 0.000 2.335 267 I HA -0.245 3.932 4.170 0.012 0.000 0.251 267 I C 2.096 178.108 176.117 -0.175 0.000 1.129 267 I CA 0.805 62.015 61.300 -0.149 0.000 1.402 267 I CB -0.097 37.838 38.000 -0.108 0.000 1.069 267 I HN 0.331 nan 8.210 nan 0.000 0.424 268 A N 0.499 123.184 122.820 -0.224 0.000 2.255 268 A HA -0.079 4.248 4.320 0.012 0.000 0.206 268 A C 2.094 179.564 177.584 -0.190 0.000 1.193 268 A CA 0.451 52.374 52.037 -0.191 0.000 0.794 268 A CB -0.689 18.196 19.000 -0.191 0.000 0.794 268 A HN 0.395 nan 8.150 nan 0.000 0.481 269 I N 1.724 122.173 120.570 -0.201 0.000 2.264 269 I HA -0.315 3.863 4.170 0.012 0.000 0.248 269 I C 2.091 178.115 176.117 -0.156 0.000 1.111 269 I CA 2.188 63.395 61.300 -0.154 0.000 1.382 269 I CB -0.362 37.569 38.000 -0.116 0.000 1.060 269 I HN 0.595 nan 8.210 nan 0.000 0.418 270 N N 0.015 118.580 118.700 -0.225 0.000 2.430 270 N HA -0.216 4.531 4.740 0.012 0.000 0.186 270 N C 1.162 176.507 175.510 -0.275 0.000 1.032 270 N CA 1.287 54.123 53.050 -0.357 0.000 0.893 270 N CB -0.600 37.496 38.487 -0.652 0.000 0.957 270 N HN 0.506 nan 8.380 nan 0.000 0.442 271 Q N -0.980 118.732 119.800 -0.146 0.000 2.186 271 Q HA 0.295 4.642 4.340 0.012 0.000 0.241 271 Q C 0.428 176.409 176.000 -0.033 0.000 0.849 271 Q CA 0.292 56.072 55.803 -0.039 0.000 1.053 271 Q CB 0.690 29.425 28.738 -0.006 0.000 1.146 271 Q HN 0.619 nan 8.270 nan 0.000 0.475 272 G N -0.188 108.582 108.800 -0.049 0.000 2.307 272 G HA2 -0.163 3.804 3.960 0.012 0.000 0.210 272 G HA3 -0.163 3.804 3.960 0.012 0.000 0.210 272 G C 0.426 175.301 174.900 -0.041 0.000 1.005 272 G CA -0.059 45.022 45.100 -0.030 0.000 0.634 272 G HN 0.822 nan 8.290 nan 0.000 0.496 273 G N -1.527 107.222 108.800 -0.086 0.000 2.862 273 G HA2 0.193 4.160 3.960 0.012 0.000 0.686 273 G HA3 0.193 4.160 3.960 0.012 0.000 0.686 273 G C 1.124 175.951 174.900 -0.121 0.000 1.134 273 G CA 0.716 45.735 45.100 -0.136 0.000 0.791 273 G HN 2.116 nan 8.290 nan 0.000 0.592 274 C N 1.060 120.212 119.300 -0.246 0.000 2.906 274 C HA 0.638 5.105 4.460 0.012 0.000 0.274 274 C C 1.173 176.209 174.990 0.078 0.000 1.257 274 C CA -0.850 58.099 59.018 -0.115 0.000 1.695 274 C CB -1.513 26.151 27.740 -0.128 0.000 1.958 274 C HN 0.549 nan 8.230 nan 0.000 0.619 275 F N 1.918 121.891 119.950 0.038 0.000 2.404 275 F HA 0.301 4.835 4.527 0.012 0.000 0.345 275 F C 1.730 177.633 175.800 0.171 0.000 1.110 275 F CA -0.631 57.433 58.000 0.107 0.000 1.130 275 F CB 0.739 39.810 39.000 0.118 0.000 1.129 275 F HN 0.148 nan 8.300 nan 0.000 0.500 276 E N 2.603 123.013 120.200 0.351 0.000 2.085 276 E HA -0.162 4.195 4.350 0.012 0.000 0.194 276 E C 2.093 178.831 176.600 0.230 0.000 0.994 276 E CA 1.275 57.809 56.400 0.223 0.000 0.801 276 E CB -0.076 29.719 29.700 0.159 0.000 0.743 276 E HN 0.925 nan 8.360 nan 0.000 0.453 277 G N -0.165 108.830 108.800 0.325 0.000 2.985 277 G HA2 0.015 3.982 3.960 0.012 0.000 0.209 277 G HA3 0.015 3.982 3.960 0.012 0.000 0.209 277 G C 0.203 175.348 174.900 0.409 0.000 1.165 277 G CA -0.183 45.046 45.100 0.215 0.000 0.776 277 G HN 0.036 nan 8.290 nan 0.000 0.541 278 S N 0.237 116.298 115.700 0.602 0.000 2.572 278 S HA 0.509 4.986 4.470 0.012 0.000 0.279 278 S C 0.291 175.076 174.600 0.308 0.000 1.341 278 S CA -0.231 58.338 58.200 0.615 0.000 1.043 278 S CB 0.881 64.311 63.200 0.384 0.000 0.887 278 S HN 0.748 nan 8.310 nan 0.000 0.516 279 R N 0.691 121.362 120.500 0.284 0.000 2.604 279 R HA 0.493 4.840 4.340 0.012 0.000 0.270 279 R C -3.654 172.682 176.300 0.059 0.000 1.052 279 R CA -2.120 53.995 56.100 0.024 0.000 0.902 279 R CB 0.423 30.586 30.300 -0.229 0.000 1.233 279 R HN 0.224 nan 8.270 nan 0.000 0.455 280 P HA -0.007 nan 4.420 nan 0.000 0.261 280 P C -0.482 176.808 177.300 -0.017 0.000 1.183 280 P CA 0.405 63.495 63.100 -0.017 0.000 0.761 280 P CB 0.860 32.536 31.700 -0.041 0.000 0.785 281 T N -0.138 114.404 114.554 -0.019 0.000 2.905 281 T HA 0.807 5.164 4.350 0.012 0.000 0.283 281 T C 0.008 174.642 174.700 -0.109 0.000 1.031 281 T CA -0.598 61.480 62.100 -0.036 0.000 1.002 281 T CB 1.425 70.280 68.868 -0.021 0.000 1.200 281 T HN 0.393 nan 8.240 nan 0.000 0.560 282 T N -2.285 112.208 114.554 -0.102 0.000 2.888 282 T HA 0.459 4.816 4.350 0.012 0.000 0.288 282 T C 0.320 174.920 174.700 -0.166 0.000 1.063 282 T CA -0.857 61.178 62.100 -0.109 0.000 1.010 282 T CB 0.856 69.722 68.868 -0.004 0.000 1.214 282 T HN 0.557 nan 8.240 nan 0.000 0.533 283 Y N 0.367 120.634 120.300 -0.055 0.000 2.274 283 Y HA -0.106 4.451 4.550 0.012 0.000 0.290 283 Y C 2.290 178.153 175.900 -0.062 0.000 1.145 283 Y CA 1.412 59.492 58.100 -0.034 0.000 1.203 283 Y CB -0.069 38.409 38.460 0.031 0.000 0.984 283 Y HN 0.657 nan 8.280 nan 0.000 0.533 284 D N -1.360 119.055 120.400 0.025 0.000 2.117 284 D HA -0.127 4.520 4.640 0.012 0.000 0.198 284 D C 0.311 176.336 176.300 -0.457 0.000 0.982 284 D CA 1.505 55.375 54.000 -0.216 0.000 0.828 284 D CB -0.133 40.505 40.800 -0.271 0.000 0.967 284 D HN 0.356 nan 8.370 nan 0.000 0.464 285 H N -0.690 118.395 119.070 0.025 0.000 2.448 285 H HA 0.183 4.746 4.556 0.012 0.000 0.237 285 H C -1.695 173.603 175.328 -0.050 0.000 1.391 285 H CA -1.246 54.811 56.048 0.014 0.000 1.477 285 H CB 1.794 31.567 29.762 0.017 0.000 1.520 285 H HN 0.090 nan 8.280 nan 0.000 0.502 286 P HA -0.057 nan 4.420 nan 0.000 0.221 286 P C 0.652 177.750 177.300 -0.337 0.000 1.155 286 P CA 0.790 63.667 63.100 -0.371 0.000 0.812 286 P CB 0.543 31.965 31.700 -0.463 0.000 0.801 287 T N -1.608 112.900 114.554 -0.076 0.000 2.876 287 T HA 0.656 5.013 4.350 0.012 0.000 0.289 287 T C -0.602 174.175 174.700 0.129 0.000 1.014 287 T CA -0.870 61.207 62.100 -0.039 0.000 0.986 287 T CB 1.460 70.316 68.868 -0.021 0.000 1.021 287 T HN 0.019 nan 8.240 nan 0.000 0.458 288 F N 0.180 120.160 119.950 0.050 0.000 2.588 288 F HA 0.905 5.439 4.527 0.011 0.000 0.314 288 F C -0.186 175.620 175.800 0.010 0.000 1.069 288 F CA -1.932 56.076 58.000 0.014 0.000 0.931 288 F CB 0.938 39.919 39.000 -0.031 0.000 1.260 288 F HN 0.846 nan 8.300 nan 0.000 0.465 289 A N 1.691 124.578 122.820 0.111 0.000 2.401 289 A HA 0.589 4.916 4.320 0.012 0.000 0.259 289 A C -0.603 176.955 177.584 -0.043 0.000 1.103 289 A CA -0.199 51.841 52.037 0.004 0.000 0.789 289 A CB 0.687 19.701 19.000 0.024 0.000 1.035 289 A HN 1.713 nan 8.150 nan 0.000 0.491 290 V N 4.592 124.383 119.914 -0.205 0.000 2.525 290 V HA 0.597 4.724 4.120 0.012 0.000 0.299 290 V C 0.380 176.415 176.094 -0.099 0.000 1.034 290 V CA -0.305 61.818 62.300 -0.294 0.000 0.863 290 V CB 0.258 31.681 31.823 -0.667 0.000 0.999 290 V HN 1.160 nan 8.190 nan 0.000 0.423 291 H N 3.602 122.629 119.070 -0.072 0.000 1.452 291 H HA -0.202 4.361 4.556 0.012 0.000 0.090 291 H C 0.135 175.455 175.328 -0.014 0.000 1.001 291 H CA 1.875 57.906 56.048 -0.029 0.000 1.901 291 H CB -0.750 29.004 29.762 -0.014 0.000 2.257 291 H HN 0.871 nan 8.280 nan 0.000 0.961 292 D N 1.968 122.466 120.400 0.163 0.000 2.358 292 D HA 0.094 4.741 4.640 0.012 0.000 0.224 292 D C 0.988 177.328 176.300 0.067 0.000 1.123 292 D CA 0.805 54.853 54.000 0.081 0.000 0.833 292 D CB 0.105 40.938 40.800 0.055 0.000 0.946 292 D HN 0.435 nan 8.370 nan 0.000 0.505 293 T N -1.923 112.683 114.554 0.086 0.000 2.919 293 T HA 0.597 4.954 4.350 0.012 0.000 0.282 293 T C -0.507 174.250 174.700 0.095 0.000 1.020 293 T CA -0.889 61.269 62.100 0.096 0.000 0.994 293 T CB 2.224 71.181 68.868 0.149 0.000 1.180 293 T HN -0.102 nan 8.240 nan 0.000 0.566 294 L N 0.938 122.233 121.223 0.120 0.000 2.356 294 L HA 0.729 5.076 4.340 0.012 0.000 0.277 294 L C -1.781 175.178 176.870 0.149 0.000 0.996 294 L CA -0.857 54.036 54.840 0.088 0.000 0.822 294 L CB 1.219 43.321 42.059 0.072 0.000 1.256 294 L HN 0.685 nan 8.230 nan 0.000 0.413 295 F N 4.267 123.994 119.950 -0.372 0.000 2.450 295 F HA 0.449 4.983 4.527 0.011 0.000 0.332 295 F C -0.841 174.748 175.800 -0.352 0.000 1.093 295 F CA -0.502 57.231 58.000 -0.444 0.000 1.003 295 F CB 1.567 39.985 39.000 -0.971 0.000 1.151 295 F HN 0.382 nan 8.300 nan 0.000 0.474 296 Y N 2.217 122.390 120.300 -0.211 0.000 2.338 296 Y HA 0.470 5.027 4.550 0.012 0.000 0.333 296 Y C -0.764 175.063 175.900 -0.121 0.000 0.968 296 Y CA -0.778 57.208 58.100 -0.192 0.000 1.123 296 Y CB 1.334 39.650 38.460 -0.240 0.000 1.165 296 Y HN 0.586 nan 8.280 nan 0.000 0.452 297 C N 6.161 125.393 119.300 -0.114 0.000 3.246 297 C HA 0.335 4.802 4.460 0.012 0.000 0.204 297 C C -0.666 174.243 174.990 -0.134 0.000 1.879 297 C CA -0.985 58.016 59.018 -0.028 0.000 1.318 297 C CB -1.208 26.618 27.740 0.142 0.000 2.288 297 C HN 0.578 nan 8.230 nan 0.000 0.530 298 V N 2.003 121.774 119.914 -0.240 0.000 2.455 298 V HA 0.345 4.472 4.120 0.012 0.000 0.273 298 V C 1.313 177.300 176.094 -0.179 0.000 1.045 298 V CA 0.766 62.885 62.300 -0.302 0.000 0.976 298 V CB 1.203 32.676 31.823 -0.583 0.000 0.993 298 V HN 0.737 nan 8.190 nan 0.000 0.475 299 A N 4.563 127.288 122.820 -0.158 0.000 2.123 299 A HA 0.029 4.356 4.320 0.012 0.000 0.214 299 A C 1.151 178.648 177.584 -0.145 0.000 1.152 299 A CA 0.699 52.639 52.037 -0.162 0.000 0.728 299 A CB -0.221 18.684 19.000 -0.159 0.000 0.814 299 A HN 0.875 nan 8.150 nan 0.000 0.464 300 N N -0.562 118.088 118.700 -0.083 0.000 2.660 300 N HA 0.224 4.971 4.740 0.012 0.000 0.316 300 N C 0.444 176.022 175.510 0.112 0.000 1.774 300 N CA -0.340 52.709 53.050 -0.002 0.000 0.946 300 N CB -0.127 38.386 38.487 0.044 0.000 1.322 300 N HN 0.304 nan 8.380 nan 0.000 0.492 301 M N 0.139 119.779 119.600 0.067 0.000 2.082 301 M HA -0.072 4.415 4.480 0.012 0.000 0.258 301 M C -0.768 175.718 176.300 0.310 0.000 1.069 301 M CA 2.081 57.504 55.300 0.206 0.000 1.102 301 M CB -1.321 31.347 32.600 0.113 0.000 1.336 301 M HN 0.123 nan 8.290 nan 0.000 0.404 302 P HA -0.093 nan 4.420 nan 0.000 0.226 302 P C 0.823 178.216 177.300 0.154 0.000 1.146 302 P CA 1.446 64.625 63.100 0.132 0.000 0.773 302 P CB -0.281 31.466 31.700 0.079 0.000 0.772 303 A N 0.197 123.143 122.820 0.211 0.000 2.019 303 A HA -0.167 4.160 4.320 0.012 0.000 0.219 303 A C 2.124 179.796 177.584 0.146 0.000 1.164 303 A CA 1.969 54.121 52.037 0.193 0.000 0.644 303 A CB -1.380 17.744 19.000 0.208 0.000 0.805 303 A HN 0.351 nan 8.150 nan 0.000 0.449 304 S N -0.721 114.971 115.700 -0.015 0.000 2.603 304 S HA 0.183 4.660 4.470 0.012 0.000 0.220 304 S C 0.542 175.089 174.600 -0.089 0.000 0.967 304 S CA 0.598 58.670 58.200 -0.213 0.000 0.920 304 S CB -0.399 62.477 63.200 -0.541 0.000 0.773 304 S HN 1.055 nan 8.310 nan 0.000 0.529 305 V N -2.504 117.412 119.914 0.003 0.000 2.719 305 V HA 0.414 4.541 4.120 0.012 0.000 0.330 305 V C -2.159 173.964 176.094 0.048 0.000 1.224 305 V CA -1.478 60.827 62.300 0.007 0.000 1.314 305 V CB 0.603 32.438 31.823 0.020 0.000 1.416 305 V HN 0.000 nan 8.190 nan 0.000 0.651 306 P HA -0.164 nan 4.420 nan 0.000 0.216 306 P C 1.536 178.894 177.300 0.096 0.000 1.150 306 P CA 1.481 64.632 63.100 0.084 0.000 0.837 306 P CB 0.364 32.126 31.700 0.102 0.000 0.786 307 K N -0.627 119.830 120.400 0.095 0.000 2.113 307 K HA -0.095 4.232 4.320 0.012 0.000 0.208 307 K C 2.059 178.798 176.600 0.231 0.000 1.047 307 K CA 1.823 58.214 56.287 0.174 0.000 0.928 307 K CB -0.613 31.936 32.500 0.082 0.000 0.716 307 K HN 0.228 nan 8.250 nan 0.000 0.446 308 T N 0.271 114.908 114.554 0.139 0.000 2.901 308 T HA -0.058 4.299 4.350 0.012 0.000 0.252 308 T C 2.162 176.952 174.700 0.151 0.000 1.035 308 T CA 1.412 63.590 62.100 0.131 0.000 1.142 308 T CB -0.015 68.897 68.868 0.074 0.000 0.869 308 T HN 0.320 nan 8.240 nan 0.000 0.442 309 S N 1.279 117.049 115.700 0.117 0.000 2.377 309 S HA -0.073 4.404 4.470 0.012 0.000 0.223 309 S C 2.212 176.860 174.600 0.080 0.000 1.030 309 S CA 1.039 59.299 58.200 0.101 0.000 0.970 309 S CB -1.079 62.178 63.200 0.095 0.000 0.830 309 S HN 0.340 nan 8.310 nan 0.000 0.473 310 T N 1.560 116.136 114.554 0.037 0.000 2.665 310 T HA -0.117 4.240 4.350 0.012 0.000 0.268 310 T C 1.422 176.027 174.700 -0.157 0.000 1.035 310 T CA 1.963 64.006 62.100 -0.095 0.000 1.151 310 T CB -0.565 68.166 68.868 -0.228 0.000 0.862 310 T HN 0.564 nan 8.240 nan 0.000 0.438 311 Y N 1.054 121.379 120.300 0.041 0.000 2.286 311 Y HA 0.178 4.735 4.550 0.011 0.000 0.293 311 Y C 2.667 178.585 175.900 0.030 0.000 1.124 311 Y CA 0.398 58.517 58.100 0.032 0.000 1.178 311 Y CB -0.830 37.644 38.460 0.024 0.000 1.010 311 Y HN 0.173 nan 8.280 nan 0.000 0.536 312 A N 0.265 123.192 122.820 0.178 0.000 1.873 312 A HA -0.243 4.084 4.320 0.012 0.000 0.218 312 A C 2.196 179.820 177.584 0.067 0.000 1.193 312 A CA 2.014 54.118 52.037 0.111 0.000 0.629 312 A CB -1.173 17.887 19.000 0.100 0.000 0.826 312 A HN 0.414 nan 8.150 nan 0.000 0.447 313 L N 0.284 121.534 121.223 0.044 0.000 1.994 313 L HA -0.146 4.201 4.340 0.012 0.000 0.208 313 L C 2.788 179.609 176.870 -0.082 0.000 1.071 313 L CA 3.113 57.940 54.840 -0.020 0.000 0.745 313 L CB -0.981 41.075 42.059 -0.006 0.000 0.892 313 L HN 0.597 nan 8.230 nan 0.000 0.431 314 T N -3.928 110.600 114.554 -0.044 0.000 2.942 314 T HA -0.066 4.292 4.350 0.012 0.000 0.265 314 T C 1.819 176.530 174.700 0.018 0.000 1.062 314 T CA 0.786 62.863 62.100 -0.039 0.000 1.139 314 T CB -0.615 68.233 68.868 -0.034 0.000 0.883 314 T HN 0.242 nan 8.240 nan 0.000 0.468 315 N N 2.556 121.291 118.700 0.058 0.000 2.091 315 N HA -0.085 4.662 4.740 0.012 0.000 0.193 315 N C 2.057 177.604 175.510 0.061 0.000 1.021 315 N CA 1.880 54.975 53.050 0.075 0.000 0.862 315 N CB -0.736 37.804 38.487 0.087 0.000 1.018 315 N HN 0.661 nan 8.380 nan 0.000 0.429 316 A N -0.326 122.513 122.820 0.031 0.000 1.935 316 A HA -0.032 4.295 4.320 0.012 0.000 0.214 316 A C 2.295 179.918 177.584 0.064 0.000 1.178 316 A CA 1.801 53.862 52.037 0.040 0.000 0.640 316 A CB -0.812 18.182 19.000 -0.010 0.000 0.825 316 A HN 0.496 nan 8.150 nan 0.000 0.447 317 T N -3.502 111.025 114.554 -0.044 0.000 2.978 317 T HA -0.045 4.312 4.350 0.012 0.000 0.262 317 T C 1.859 176.681 174.700 0.203 0.000 1.063 317 T CA 1.197 63.280 62.100 -0.027 0.000 1.140 317 T CB -0.309 68.326 68.868 -0.390 0.000 0.886 317 T HN 0.081 nan 8.240 nan 0.000 0.470 318 M N 2.146 121.822 119.600 0.126 0.000 2.088 318 M HA -0.006 4.481 4.480 0.012 0.000 0.256 318 M C -0.618 175.761 176.300 0.131 0.000 1.071 318 M CA 1.217 56.592 55.300 0.125 0.000 1.097 318 M CB -2.414 30.236 32.600 0.083 0.000 1.315 318 M HN 0.211 nan 8.290 nan 0.000 0.406 319 P HA -0.175 nan 4.420 nan 0.000 0.217 319 P C 1.251 178.511 177.300 -0.067 0.000 1.148 319 P CA 1.476 64.568 63.100 -0.013 0.000 0.828 319 P CB -0.296 31.349 31.700 -0.090 0.000 0.783 320 Y N -1.520 118.831 120.300 0.085 0.000 2.286 320 Y HA -0.099 4.458 4.550 0.011 0.000 0.293 320 Y C 2.356 178.266 175.900 0.018 0.000 1.124 320 Y CA 0.607 58.756 58.100 0.081 0.000 1.178 320 Y CB -1.264 37.323 38.460 0.212 0.000 1.010 320 Y HN -0.255 nan 8.280 nan 0.000 0.536 321 V N 0.253 120.325 119.914 0.264 0.000 2.295 321 V HA -0.307 3.820 4.120 0.012 0.000 0.246 321 V C 2.251 178.348 176.094 0.005 0.000 1.049 321 V CA 1.700 64.083 62.300 0.139 0.000 1.024 321 V CB -0.858 31.070 31.823 0.175 0.000 0.648 321 V HN 0.387 nan 8.190 nan 0.000 0.447 322 L N -0.346 120.888 121.223 0.018 0.000 2.046 322 L HA -0.214 4.133 4.340 0.012 0.000 0.208 322 L C 2.591 179.437 176.870 -0.041 0.000 1.077 322 L CA 1.791 56.622 54.840 -0.015 0.000 0.747 322 L CB -0.627 41.438 42.059 0.010 0.000 0.896 322 L HN 0.376 nan 8.230 nan 0.000 0.432 323 E N 0.025 120.216 120.200 -0.015 0.000 2.106 323 E HA -0.179 4.178 4.350 0.012 0.000 0.192 323 E C 2.352 178.966 176.600 0.023 0.000 0.984 323 E CA 0.833 57.263 56.400 0.050 0.000 0.806 323 E CB -0.035 29.687 29.700 0.037 0.000 0.750 323 E HN 0.409 nan 8.360 nan 0.000 0.458 324 L N 0.437 121.625 121.223 -0.058 0.000 1.994 324 L HA -0.202 4.145 4.340 0.012 0.000 0.208 324 L C 2.565 179.370 176.870 -0.108 0.000 1.071 324 L CA 1.228 56.013 54.840 -0.092 0.000 0.745 324 L CB -0.452 41.484 42.059 -0.205 0.000 0.892 324 L HN 0.164 nan 8.230 nan 0.000 0.431 325 A N -0.439 122.263 122.820 -0.195 0.000 1.902 325 A HA -0.228 4.099 4.320 0.012 0.000 0.217 325 A C 1.946 179.405 177.584 -0.208 0.000 1.181 325 A CA 1.951 53.755 52.037 -0.389 0.000 0.623 325 A CB -0.555 17.994 19.000 -0.751 0.000 0.818 325 A HN 0.353 nan 8.150 nan 0.000 0.443 326 D N -1.009 119.315 120.400 -0.127 0.000 2.097 326 D HA -0.107 4.540 4.640 0.012 0.000 0.195 326 D C 1.395 177.463 176.300 -0.386 0.000 0.989 326 D CA 1.393 55.249 54.000 -0.239 0.000 0.827 326 D CB -0.223 40.212 40.800 -0.608 0.000 0.966 326 D HN 0.660 nan 8.370 nan 0.000 0.456 327 H N -1.351 117.724 119.070 0.009 0.000 2.986 327 H HA 0.417 4.980 4.556 0.012 0.000 0.267 327 H C 1.137 176.427 175.328 -0.064 0.000 1.072 327 H CA 0.598 56.627 56.048 -0.030 0.000 1.202 327 H CB 0.954 30.686 29.762 -0.050 0.000 1.535 327 H HN 0.103 nan 8.280 nan 0.000 0.522 328 G N 1.669 110.484 108.800 0.025 0.000 2.755 328 G HA2 -0.245 3.722 3.960 0.012 0.000 0.686 328 G HA3 -0.245 3.722 3.960 0.012 0.000 0.686 328 G C 0.877 175.755 174.900 -0.037 0.000 1.427 328 G CA -0.117 44.975 45.100 -0.012 0.000 0.873 328 G HN 0.468 nan 8.290 nan 0.000 0.580 329 W N 1.884 123.135 121.300 -0.081 0.000 2.363 329 W HA -0.071 4.596 4.660 0.012 0.000 0.296 329 W C 1.868 178.328 176.519 -0.097 0.000 1.212 329 W CA 1.339 58.618 57.345 -0.109 0.000 1.260 329 W CB -0.541 28.839 29.460 -0.134 0.000 1.131 329 W HN 0.709 nan 8.180 nan 0.000 0.530 330 R N 1.087 120.934 120.500 -1.088 0.000 2.062 330 R HA -0.059 4.288 4.340 0.012 0.000 0.231 330 R C 2.794 178.825 176.300 -0.448 0.000 1.136 330 R CA 2.060 57.505 56.100 -1.091 0.000 0.948 330 R CB -0.642 28.902 30.300 -1.260 0.000 0.845 330 R HN 0.191 nan 8.270 nan 0.000 0.430 331 A N 0.535 123.163 122.820 -0.320 0.000 1.930 331 A HA -0.059 4.268 4.320 0.012 0.000 0.217 331 A C 2.257 179.763 177.584 -0.130 0.000 1.175 331 A CA 1.533 53.458 52.037 -0.186 0.000 0.627 331 A CB -0.552 18.369 19.000 -0.131 0.000 0.815 331 A HN 0.472 nan 8.150 nan 0.000 0.443 332 A N -0.890 121.888 122.820 -0.072 0.000 1.877 332 A HA -0.184 4.143 4.320 0.012 0.000 0.216 332 A C 2.270 179.844 177.584 -0.015 0.000 1.186 332 A CA 1.724 53.751 52.037 -0.018 0.000 0.620 332 A CB -1.261 17.757 19.000 0.029 0.000 0.822 332 A HN 0.594 nan 8.150 nan 0.000 0.443 333 C N -1.009 118.291 119.300 -0.000 0.000 2.432 333 C HA 0.000 4.467 4.460 0.012 0.000 0.280 333 C C 2.807 177.796 174.990 -0.001 0.000 1.353 333 C CA 0.760 59.800 59.018 0.038 0.000 1.766 333 C CB -1.315 26.491 27.740 0.110 0.000 1.924 333 C HN 0.555 nan 8.230 nan 0.000 0.509 334 R N 0.567 121.034 120.500 -0.055 0.000 2.115 334 R HA -0.064 4.283 4.340 0.012 0.000 0.226 334 R C 2.092 178.359 176.300 -0.055 0.000 1.100 334 R CA 1.358 57.421 56.100 -0.061 0.000 0.980 334 R CB -0.305 29.936 30.300 -0.098 0.000 0.875 334 R HN 0.432 nan 8.270 nan 0.000 0.445 335 S N 0.236 115.893 115.700 -0.071 0.000 2.528 335 S HA 0.026 4.503 4.470 0.012 0.000 0.219 335 S C 0.293 174.867 174.600 -0.044 0.000 0.985 335 S CA 0.119 58.272 58.200 -0.078 0.000 0.914 335 S CB 0.110 63.228 63.200 -0.135 0.000 0.776 335 S HN 0.173 nan 8.310 nan 0.000 0.526 336 N N 0.732 119.425 118.700 -0.012 0.000 2.609 336 N HA 0.335 5.082 4.740 0.012 0.000 0.268 336 N C -2.710 172.836 175.510 0.060 0.000 1.106 336 N CA -1.926 51.138 53.050 0.024 0.000 0.823 336 N CB 1.645 40.151 38.487 0.033 0.000 1.263 336 N HN -0.190 nan 8.380 nan 0.000 0.533 337 P HA -0.036 nan 4.420 nan 0.000 0.221 337 P C 0.794 178.148 177.300 0.091 0.000 1.145 337 P CA 0.846 63.984 63.100 0.063 0.000 0.795 337 P CB 0.436 32.165 31.700 0.049 0.000 0.775 338 A N -0.756 122.137 122.820 0.122 0.000 1.898 338 A HA -0.093 4.234 4.320 0.012 0.000 0.214 338 A C 2.186 179.884 177.584 0.190 0.000 1.183 338 A CA 0.932 53.065 52.037 0.160 0.000 0.622 338 A CB -1.503 17.627 19.000 0.217 0.000 0.824 338 A HN 0.136 nan 8.150 nan 0.000 0.444 339 L N -0.545 120.826 121.223 0.248 0.000 2.017 339 L HA -0.178 4.169 4.340 0.012 0.000 0.208 339 L C 2.988 179.944 176.870 0.144 0.000 1.073 339 L CA 1.266 56.246 54.840 0.233 0.000 0.745 339 L CB -0.422 41.777 42.059 0.234 0.000 0.894 339 L HN 0.432 nan 8.230 nan 0.000 0.432 340 A N -0.167 122.726 122.820 0.121 0.000 1.927 340 A HA -0.302 4.025 4.320 0.012 0.000 0.220 340 A C 2.196 179.842 177.584 0.103 0.000 1.185 340 A CA 2.103 54.205 52.037 0.108 0.000 0.639 340 A CB -0.538 18.516 19.000 0.089 0.000 0.820 340 A HN 0.412 nan 8.150 nan 0.000 0.451 341 K N -0.907 119.550 120.400 0.095 0.000 2.515 341 K HA -0.062 4.265 4.320 0.012 0.000 0.196 341 K C 1.694 178.341 176.600 0.078 0.000 1.038 341 K CA 0.601 56.938 56.287 0.083 0.000 0.967 341 K CB -0.258 32.285 32.500 0.072 0.000 0.780 341 K HN 0.521 nan 8.250 nan 0.000 0.483 342 G N 0.623 109.476 108.800 0.087 0.000 2.683 342 G HA2 -0.001 3.966 3.960 0.012 0.000 0.213 342 G HA3 -0.001 3.966 3.960 0.012 0.000 0.213 342 G C 0.415 175.357 174.900 0.068 0.000 1.142 342 G CA -0.325 44.824 45.100 0.083 0.000 0.793 342 G HN 0.081 nan 8.290 nan 0.000 0.534 343 L N 1.756 123.021 121.223 0.070 0.000 2.640 343 L HA 0.024 4.371 4.340 0.012 0.000 0.280 343 L C 1.319 178.210 176.870 0.035 0.000 1.229 343 L CA -0.124 54.740 54.840 0.039 0.000 0.919 343 L CB 1.064 43.162 42.059 0.065 0.000 1.168 343 L HN 0.076 nan 8.230 nan 0.000 0.496 344 S N -0.321 115.379 115.700 -0.000 0.000 2.891 344 S HA 0.122 4.599 4.470 0.012 0.000 0.247 344 S C 0.408 175.009 174.600 0.003 0.000 1.063 344 S CA 0.425 58.631 58.200 0.010 0.000 0.857 344 S CB 0.772 63.967 63.200 -0.009 0.000 0.800 344 S HN 0.804 nan 8.310 nan 0.000 0.540 345 T N -0.034 114.498 114.554 -0.037 0.000 2.893 345 T HA 0.689 5.046 4.350 0.012 0.000 0.293 345 T C -1.444 173.226 174.700 -0.050 0.000 1.027 345 T CA -0.518 61.561 62.100 -0.036 0.000 0.988 345 T CB 2.085 70.925 68.868 -0.047 0.000 1.043 345 T HN 0.266 nan 8.240 nan 0.000 0.461 346 H N 0.925 119.905 119.070 -0.150 0.000 3.224 346 H HA 0.338 4.901 4.556 0.011 0.000 0.331 346 H C -0.405 174.881 175.328 -0.071 0.000 1.002 346 H CA -0.327 55.605 56.048 -0.194 0.000 1.473 346 H CB 0.722 30.324 29.762 -0.267 0.000 1.830 346 H HN 0.982 nan 8.280 nan 0.000 0.485 347 E N 3.687 123.649 120.200 -0.398 0.000 2.360 347 E HA -0.237 4.120 4.350 0.012 0.000 0.238 347 E C 0.735 177.254 176.600 -0.135 0.000 1.186 347 E CA 0.962 57.202 56.400 -0.267 0.000 0.719 347 E CB -1.394 28.060 29.700 -0.410 0.000 1.236 347 E HN 1.209 nan 8.360 nan 0.000 0.386 348 G N -1.595 107.150 108.800 -0.091 0.000 2.141 348 G HA2 -0.192 3.775 3.960 0.012 0.000 0.242 348 G HA3 -0.192 3.775 3.960 0.012 0.000 0.242 348 G C 0.097 174.968 174.900 -0.047 0.000 0.982 348 G CA 0.082 45.145 45.100 -0.062 0.000 0.662 348 G HN 0.993 nan 8.290 nan 0.000 0.527 349 A N -0.154 122.640 122.820 -0.042 0.000 2.318 349 A HA 0.796 5.123 4.320 0.012 0.000 0.317 349 A C -0.261 177.324 177.584 0.002 0.000 1.159 349 A CA -0.588 51.436 52.037 -0.021 0.000 0.799 349 A CB 1.436 20.427 19.000 -0.015 0.000 1.194 349 A HN 1.464 nan 8.150 nan 0.000 0.479 350 L N 3.724 124.958 121.223 0.019 0.000 2.278 350 L HA 0.438 4.785 4.340 0.012 0.000 0.287 350 L C 0.001 176.944 176.870 0.122 0.000 1.072 350 L CA 0.170 55.048 54.840 0.063 0.000 0.819 350 L CB 0.194 42.300 42.059 0.079 0.000 1.176 350 L HN 0.693 nan 8.230 nan 0.000 0.435 351 L N 3.166 124.466 121.223 0.130 0.000 2.640 351 L HA 0.298 4.645 4.340 0.012 0.000 0.230 351 L C 0.920 177.985 176.870 0.326 0.000 1.123 351 L CA 0.060 55.006 54.840 0.177 0.000 0.900 351 L CB -0.037 42.084 42.059 0.103 0.000 1.146 351 L HN 0.687 nan 8.230 nan 0.000 0.484 352 S N 0.058 115.913 115.700 0.258 0.000 2.499 352 S HA 0.116 4.593 4.470 0.012 0.000 0.279 352 S C 0.995 175.629 174.600 0.057 0.000 1.219 352 S CA -0.510 57.785 58.200 0.158 0.000 1.062 352 S CB 1.647 64.889 63.200 0.069 0.000 0.978 352 S HN 0.337 nan 8.310 nan 0.000 0.489 353 E N 4.183 124.182 120.200 -0.335 0.000 2.046 353 E HA -0.075 4.282 4.350 0.012 0.000 0.190 353 E C 1.942 178.300 176.600 -0.405 0.000 0.982 353 E CA 0.796 56.615 56.400 -0.967 0.000 0.800 353 E CB -0.001 28.983 29.700 -1.192 0.000 0.756 353 E HN 0.703 nan 8.360 nan 0.000 0.449 354 R N 0.089 120.457 120.500 -0.221 0.000 2.091 354 R HA -0.118 4.229 4.340 0.012 0.000 0.238 354 R C 2.432 178.692 176.300 -0.068 0.000 1.136 354 R CA 1.509 57.538 56.100 -0.118 0.000 0.959 354 R CB -0.377 29.883 30.300 -0.067 0.000 0.856 354 R HN 0.155 nan 8.270 nan 0.000 0.437 355 V N 1.045 120.936 119.914 -0.039 0.000 2.490 355 V HA -0.205 3.922 4.120 0.012 0.000 0.250 355 V C 2.407 178.505 176.094 0.007 0.000 1.061 355 V CA 1.815 64.114 62.300 -0.001 0.000 1.064 355 V CB -0.658 31.177 31.823 0.020 0.000 0.670 355 V HN 0.388 nan 8.190 nan 0.000 0.461 356 A N 0.123 122.945 122.820 0.003 0.000 1.968 356 A HA -0.151 4.176 4.320 0.012 0.000 0.217 356 A C 2.380 179.971 177.584 0.011 0.000 1.169 356 A CA 2.172 54.233 52.037 0.039 0.000 0.638 356 A CB -0.682 18.389 19.000 0.118 0.000 0.812 356 A HN 0.516 nan 8.150 nan 0.000 0.446 357 T N -0.216 114.319 114.554 -0.032 0.000 2.896 357 T HA -0.063 4.294 4.350 0.012 0.000 0.263 357 T C 1.365 176.059 174.700 -0.010 0.000 1.050 357 T CA 1.168 63.252 62.100 -0.026 0.000 1.140 357 T CB -0.253 68.583 68.868 -0.054 0.000 0.877 357 T HN 0.375 nan 8.240 nan 0.000 0.457 358 D N 1.094 121.488 120.400 -0.010 0.000 2.183 358 D HA 0.065 4.712 4.640 0.012 0.000 0.203 358 D C 1.890 178.195 176.300 0.007 0.000 0.969 358 D CA 0.699 54.698 54.000 -0.001 0.000 0.842 358 D CB -0.029 40.772 40.800 0.001 0.000 0.957 358 D HN 0.315 nan 8.370 nan 0.000 0.484 359 L N -0.589 120.641 121.223 0.010 0.000 2.477 359 L HA 0.174 4.521 4.340 0.012 0.000 0.220 359 L C 0.945 177.824 176.870 0.015 0.000 1.106 359 L CA 0.292 55.141 54.840 0.014 0.000 0.851 359 L CB 0.094 42.163 42.059 0.017 0.000 0.994 359 L HN 0.043 nan 8.230 nan 0.000 0.462 360 G N 1.321 110.132 108.800 0.017 0.000 2.385 360 G HA2 -0.189 3.778 3.960 0.012 0.000 0.294 360 G HA3 -0.189 3.778 3.960 0.012 0.000 0.294 360 G C -0.531 174.385 174.900 0.026 0.000 1.070 360 G CA 0.118 45.230 45.100 0.020 0.000 1.172 360 G HN 0.098 nan 8.290 nan 0.000 0.516 361 V N 1.024 120.961 119.914 0.038 0.000 3.012 361 V HA 0.581 4.708 4.120 0.012 0.000 0.307 361 V C -2.146 173.991 176.094 0.071 0.000 1.166 361 V CA -1.637 60.688 62.300 0.043 0.000 0.974 361 V CB 2.605 34.448 31.823 0.034 0.000 1.040 361 V HN 0.248 nan 8.190 nan 0.000 0.428 362 P HA 0.100 nan 4.420 nan 0.000 0.262 362 P C -0.965 176.413 177.300 0.129 0.000 1.199 362 P CA 0.385 63.533 63.100 0.080 0.000 0.763 362 P CB -0.070 31.651 31.700 0.035 0.000 0.790 363 F N 3.444 123.400 119.950 0.009 0.000 2.385 363 F HA 0.520 5.054 4.527 0.011 0.000 0.336 363 F C 0.153 175.964 175.800 0.017 0.000 1.100 363 F CA -0.259 57.749 58.000 0.013 0.000 1.116 363 F CB 1.237 40.246 39.000 0.015 0.000 1.166 363 F HN 0.223 nan 8.300 nan 0.000 0.511 364 T N 4.933 119.035 114.554 -0.753 0.000 2.881 364 T HA 0.267 4.624 4.350 0.012 0.000 0.290 364 T C -0.844 173.275 174.700 -0.970 0.000 1.000 364 T CA -0.880 60.752 62.100 -0.780 0.000 0.978 364 T CB 1.091 69.786 68.868 -0.288 0.000 0.997 364 T HN 0.685 nan 8.240 nan 0.000 0.443 365 E N 4.777 124.506 120.200 -0.785 0.000 2.465 365 E HA 0.092 4.449 4.350 0.012 0.000 0.260 365 E C -1.574 174.970 176.600 -0.094 0.000 0.980 365 E CA -1.350 54.837 56.400 -0.355 0.000 0.927 365 E CB 1.403 31.019 29.700 -0.141 0.000 0.934 365 E HN 0.524 nan 8.360 nan 0.000 0.459 366 P HA -0.163 nan 4.420 nan 0.000 0.214 366 P C 1.025 178.370 177.300 0.075 0.000 1.163 366 P CA 1.635 64.790 63.100 0.091 0.000 0.883 366 P CB 0.121 31.901 31.700 0.135 0.000 0.788 367 A N 0.083 122.941 122.820 0.065 0.000 2.131 367 A HA -0.188 4.139 4.320 0.012 0.000 0.220 367 A C 2.288 179.891 177.584 0.031 0.000 1.158 367 A CA 2.082 54.147 52.037 0.046 0.000 0.665 367 A CB -1.569 17.456 19.000 0.042 0.000 0.795 367 A HN 0.373 nan 8.150 nan 0.000 0.460 368 S N -0.307 115.406 115.700 0.023 0.000 2.414 368 S HA -0.054 4.423 4.470 0.012 0.000 0.227 368 S C 1.480 176.107 174.600 0.045 0.000 1.022 368 S CA 1.110 59.319 58.200 0.015 0.000 0.958 368 S CB -0.812 62.378 63.200 -0.017 0.000 0.797 368 S HN 1.069 nan 8.310 nan 0.000 0.493 369 V N -1.351 118.612 119.914 0.083 0.000 3.596 369 V HA 0.500 4.627 4.120 0.012 0.000 0.289 369 V C 0.756 176.921 176.094 0.119 0.000 1.336 369 V CA 0.130 62.522 62.300 0.153 0.000 1.137 369 V CB -0.743 31.240 31.823 0.267 0.000 0.966 369 V HN 0.438 nan 8.190 nan 0.000 0.428 370 L N 1.686 122.939 121.223 0.050 0.000 3.094 370 L HA 0.836 5.183 4.340 0.012 0.000 0.254 370 L C 0.500 177.338 176.870 -0.054 0.000 1.298 370 L CA 0.499 55.321 54.840 -0.030 0.000 1.050 370 L CB 0.066 42.123 42.059 -0.004 0.000 1.420 370 L HN 0.505 nan 8.230 nan 0.000 0.548 371 A N 0.000 122.797 122.820 -0.039 0.000 2.254 371 A HA 0.000 4.327 4.320 0.012 0.000 0.244 371 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 371 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486