REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2voj_1_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 GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 R N 2.607 123.146 120.500 0.065 0.000 2.343 2 R HA 0.703 5.045 4.340 0.003 0.000 0.320 2 R C -1.478 174.817 176.300 -0.008 0.000 0.956 2 R CA -0.741 55.380 56.100 0.033 0.000 0.836 2 R CB 2.059 32.374 30.300 0.025 0.000 1.151 2 R HN 0.481 nan 8.270 nan 0.000 0.450 3 V N 2.320 122.219 119.914 -0.026 0.000 2.370 3 V HA 0.536 4.658 4.120 0.003 0.000 0.283 3 V C 0.512 176.556 176.094 -0.085 0.000 1.023 3 V CA -0.748 61.516 62.300 -0.061 0.000 0.857 3 V CB 1.695 33.476 31.823 -0.069 0.000 0.985 3 V HN 0.927 nan 8.190 nan 0.000 0.443 4 G N 4.170 112.899 108.800 -0.118 0.000 2.452 4 G HA2 0.765 4.727 3.960 0.003 0.000 0.324 4 G HA3 0.765 4.727 3.960 0.003 0.000 0.324 4 G C -1.308 173.466 174.900 -0.211 0.000 1.214 4 G CA -0.519 44.482 45.100 -0.164 0.000 0.947 4 G HN 0.543 nan 8.290 nan 0.000 0.478 5 I N 3.389 123.827 120.570 -0.219 0.000 2.439 5 I HA 0.363 4.535 4.170 0.003 0.000 0.283 5 I C -2.236 173.754 176.117 -0.210 0.000 1.023 5 I CA -1.952 59.215 61.300 -0.223 0.000 1.100 5 I CB 2.809 40.678 38.000 -0.218 0.000 1.238 5 I HN 0.262 nan 8.210 nan 0.000 0.445 6 P HA 0.326 nan 4.420 nan 0.000 0.283 6 P C -0.497 176.777 177.300 -0.044 0.000 1.271 6 P CA -0.561 62.462 63.100 -0.127 0.000 0.841 6 P CB 0.748 32.352 31.700 -0.161 0.000 1.122 7 T N 1.848 116.410 114.554 0.013 0.000 2.888 7 T HA 0.072 4.424 4.350 0.003 0.000 0.301 7 T C 0.385 175.111 174.700 0.044 0.000 1.001 7 T CA 0.004 62.124 62.100 0.034 0.000 1.147 7 T CB -0.166 68.730 68.868 0.046 0.000 0.931 7 T HN 0.298 nan 8.240 nan 0.000 0.541 8 E N 2.327 122.546 120.200 0.032 0.000 2.384 8 E HA 0.086 4.438 4.350 0.003 0.000 0.266 8 E C 1.179 177.785 176.600 0.009 0.000 1.012 8 E CA 0.106 56.524 56.400 0.030 0.000 0.901 8 E CB 1.002 30.715 29.700 0.022 0.000 0.967 8 E HN 0.829 nan 8.360 nan 0.000 0.435 9 T N -0.784 113.783 114.554 0.022 0.000 2.985 9 T HA 0.129 4.481 4.350 0.003 0.000 0.254 9 T C 0.722 175.408 174.700 -0.023 0.000 1.021 9 T CA -0.252 61.849 62.100 0.002 0.000 0.957 9 T CB 0.514 69.396 68.868 0.023 0.000 1.047 9 T HN 0.092 nan 8.240 nan 0.000 0.511 10 K N 2.526 122.916 120.400 -0.016 0.000 2.336 10 K HA 0.136 4.458 4.320 0.003 0.000 0.262 10 K C 0.128 176.697 176.600 -0.053 0.000 0.992 10 K CA -0.268 56.006 56.287 -0.022 0.000 0.927 10 K CB 0.221 32.722 32.500 0.003 0.000 0.956 10 K HN 0.226 nan 8.250 nan 0.000 0.495 11 N N 2.721 121.398 118.700 -0.037 0.000 2.374 11 N HA -0.144 4.598 4.740 0.003 0.000 0.269 11 N C -0.448 175.028 175.510 -0.056 0.000 1.310 11 N CA 0.649 53.676 53.050 -0.038 0.000 0.877 11 N CB -0.048 38.439 38.487 0.000 0.000 1.096 11 N HN 0.517 nan 8.380 nan 0.000 0.484 12 N N 0.407 119.001 118.700 -0.176 0.000 2.747 12 N HA -0.243 4.499 4.740 0.003 0.000 0.249 12 N C -1.166 174.050 175.510 -0.491 0.000 1.107 12 N CA 0.637 53.474 53.050 -0.355 0.000 0.707 12 N CB -0.812 37.725 38.487 0.084 0.000 1.054 12 N HN 0.706 nan 8.380 nan 0.000 0.555 13 E N 0.105 120.049 120.200 -0.426 0.000 1.996 13 E HA 0.251 4.602 4.350 0.003 0.000 0.280 13 E C 0.156 176.560 176.600 -0.327 0.000 1.092 13 E CA -0.198 56.063 56.400 -0.231 0.000 0.862 13 E CB -0.209 29.444 29.700 -0.077 0.000 1.066 13 E HN 0.182 nan 8.360 nan 0.000 0.396 14 F N 2.383 122.364 119.950 0.052 0.000 2.721 14 F HA 0.298 4.826 4.527 0.003 0.000 0.301 14 F C 1.032 176.854 175.800 0.035 0.000 1.096 14 F CA -0.276 57.744 58.000 0.033 0.000 1.308 14 F CB 0.218 39.223 39.000 0.008 0.000 1.086 14 F HN 0.142 nan 8.300 nan 0.000 0.587 15 R N 0.248 120.854 120.500 0.177 0.000 2.707 15 R HA 0.417 4.759 4.340 0.003 0.000 0.270 15 R C -0.651 175.704 176.300 0.091 0.000 1.083 15 R CA -0.261 55.911 56.100 0.119 0.000 1.182 15 R CB 1.213 31.581 30.300 0.114 0.000 1.084 15 R HN -0.050 nan 8.270 nan 0.000 0.528 16 V N 0.564 120.516 119.914 0.065 0.000 2.789 16 V HA 0.426 4.548 4.120 0.003 0.000 0.311 16 V C 0.248 176.364 176.094 0.035 0.000 1.073 16 V CA -0.285 62.054 62.300 0.066 0.000 0.921 16 V CB 1.928 33.828 31.823 0.129 0.000 1.009 16 V HN 0.910 nan 8.190 nan 0.000 0.426 17 A N 5.939 128.770 122.820 0.019 0.000 2.239 17 A HA 0.379 4.701 4.320 0.003 0.000 0.209 17 A C 0.553 178.131 177.584 -0.010 0.000 1.171 17 A CA 0.972 53.013 52.037 0.006 0.000 0.768 17 A CB -0.394 18.607 19.000 0.002 0.000 0.790 17 A HN 0.809 nan 8.150 nan 0.000 0.478 18 I N -1.401 119.174 120.570 0.008 0.000 3.004 18 I HA 0.353 4.525 4.170 0.003 0.000 0.305 18 I C -0.501 175.710 176.117 0.156 0.000 1.312 18 I CA -0.529 60.792 61.300 0.035 0.000 0.992 18 I CB 2.439 40.433 38.000 -0.010 0.000 1.282 18 I HN 0.154 nan 8.210 nan 0.000 0.449 19 T N 1.323 115.970 114.554 0.157 0.000 2.942 19 T HA 0.535 4.886 4.350 0.003 0.000 0.289 19 T C -2.363 172.517 174.700 0.300 0.000 1.044 19 T CA -1.829 60.389 62.100 0.198 0.000 1.023 19 T CB 1.779 70.686 68.868 0.064 0.000 1.123 19 T HN 0.282 nan 8.240 nan 0.000 0.512 20 P HA -0.080 nan 4.420 nan 0.000 0.216 20 P C 1.627 179.021 177.300 0.155 0.000 1.150 20 P CA 1.588 64.817 63.100 0.216 0.000 0.843 20 P CB -0.282 31.462 31.700 0.073 0.000 0.787 21 A N -0.300 122.599 122.820 0.131 0.000 1.933 21 A HA -0.089 4.233 4.320 0.003 0.000 0.218 21 A C 2.487 180.128 177.584 0.095 0.000 1.175 21 A CA 2.055 54.154 52.037 0.103 0.000 0.628 21 A CB -1.818 17.243 19.000 0.101 0.000 0.814 21 A HN 0.292 nan 8.150 nan 0.000 0.444 22 G N -0.637 108.226 108.800 0.104 0.000 2.402 22 G HA2 -0.071 3.890 3.960 0.003 0.000 0.216 22 G HA3 -0.071 3.890 3.960 0.003 0.000 0.216 22 G C 1.507 176.452 174.900 0.076 0.000 1.162 22 G CA 1.138 46.287 45.100 0.082 0.000 0.777 22 G HN 0.301 nan 8.290 nan 0.000 0.539 23 V N 1.697 121.669 119.914 0.098 0.000 2.287 23 V HA -0.183 3.939 4.120 0.003 0.000 0.248 23 V C 3.355 179.495 176.094 0.077 0.000 1.053 23 V CA 2.138 64.486 62.300 0.080 0.000 1.027 23 V CB -0.948 30.946 31.823 0.119 0.000 0.646 23 V HN 0.472 nan 8.190 nan 0.000 0.447 24 A N -0.801 122.070 122.820 0.086 0.000 1.908 24 A HA -0.235 4.087 4.320 0.003 0.000 0.218 24 A C 2.250 179.869 177.584 0.059 0.000 1.181 24 A CA 1.813 53.891 52.037 0.068 0.000 0.627 24 A CB -0.473 18.566 19.000 0.065 0.000 0.818 24 A HN 0.495 nan 8.150 nan 0.000 0.445 25 E N -0.434 119.803 120.200 0.061 0.000 2.051 25 E HA -0.145 4.207 4.350 0.003 0.000 0.192 25 E C 1.997 178.641 176.600 0.074 0.000 0.991 25 E CA 0.810 57.244 56.400 0.057 0.000 0.799 25 E CB -0.395 29.336 29.700 0.053 0.000 0.748 25 E HN 0.400 nan 8.360 nan 0.000 0.449 26 L N 0.866 122.138 121.223 0.082 0.000 1.989 26 L HA -0.163 4.179 4.340 0.003 0.000 0.211 26 L C 2.414 179.372 176.870 0.148 0.000 1.071 26 L CA 1.797 56.715 54.840 0.129 0.000 0.749 26 L CB -1.440 40.663 42.059 0.074 0.000 0.890 26 L HN 0.127 nan 8.230 nan 0.000 0.431 27 T N -1.045 113.560 114.554 0.085 0.000 2.684 27 T HA -0.252 4.100 4.350 0.003 0.000 0.267 27 T C 2.050 176.766 174.700 0.026 0.000 1.036 27 T CA 1.450 63.582 62.100 0.053 0.000 1.148 27 T CB -0.191 68.704 68.868 0.044 0.000 0.863 27 T HN 0.242 nan 8.240 nan 0.000 0.436 28 R N 0.735 121.253 120.500 0.031 0.000 2.139 28 R HA -0.047 4.295 4.340 0.003 0.000 0.243 28 R C 2.110 178.404 176.300 -0.009 0.000 1.145 28 R CA 1.348 57.455 56.100 0.013 0.000 0.976 28 R CB -0.040 30.273 30.300 0.021 0.000 0.866 28 R HN 0.274 nan 8.270 nan 0.000 0.449 29 R N -1.359 119.141 120.500 0.001 0.000 2.310 29 R HA 0.085 4.427 4.340 0.003 0.000 0.202 29 R C 0.832 176.989 176.300 -0.239 0.000 0.933 29 R CA 0.580 56.645 56.100 -0.059 0.000 1.054 29 R CB 0.632 30.959 30.300 0.045 0.000 0.985 29 R HN 0.497 nan 8.270 nan 0.000 0.489 30 G N 0.254 108.943 108.800 -0.184 0.000 2.141 30 G HA2 -0.264 3.698 3.960 0.003 0.000 0.231 30 G HA3 -0.264 3.698 3.960 0.003 0.000 0.231 30 G C -0.391 174.340 174.900 -0.281 0.000 0.984 30 G CA -0.247 44.718 45.100 -0.225 0.000 0.660 30 G HN 0.459 nan 8.290 nan 0.000 0.525 31 H N 0.382 119.442 119.070 -0.016 0.000 2.488 31 H HA 0.610 5.168 4.556 0.003 0.000 0.347 31 H C 0.284 175.604 175.328 -0.013 0.000 1.174 31 H CA -0.239 55.800 56.048 -0.016 0.000 1.307 31 H CB 0.931 30.682 29.762 -0.018 0.000 1.517 31 H HN 0.327 nan 8.280 nan 0.000 0.554 32 E N 1.087 121.359 120.200 0.118 0.000 2.249 32 E HA 0.316 4.668 4.350 0.003 0.000 0.280 32 E C -0.942 175.678 176.600 0.034 0.000 1.016 32 E CA -0.622 55.811 56.400 0.055 0.000 0.830 32 E CB 1.628 31.349 29.700 0.034 0.000 1.081 32 E HN 0.181 nan 8.360 nan 0.000 0.395 33 V N 5.186 125.104 119.914 0.007 0.000 2.378 33 V HA 0.305 4.427 4.120 0.003 0.000 0.288 33 V C -0.382 175.677 176.094 -0.060 0.000 1.016 33 V CA -0.650 61.630 62.300 -0.034 0.000 0.840 33 V CB 0.918 32.716 31.823 -0.042 0.000 0.994 33 V HN 0.508 nan 8.190 nan 0.000 0.431 34 L N 6.403 127.578 121.223 -0.080 0.000 2.296 34 L HA 0.673 5.015 4.340 0.003 0.000 0.286 34 L C -0.657 176.129 176.870 -0.139 0.000 1.023 34 L CA -0.359 54.430 54.840 -0.084 0.000 0.812 34 L CB 1.662 43.686 42.059 -0.059 0.000 1.223 34 L HN 0.468 nan 8.230 nan 0.000 0.421 35 I N 2.646 123.127 120.570 -0.148 0.000 2.499 35 I HA 0.234 4.405 4.170 0.003 0.000 0.288 35 I C -0.204 175.848 176.117 -0.109 0.000 1.048 35 I CA -0.591 60.585 61.300 -0.207 0.000 1.062 35 I CB 2.213 39.964 38.000 -0.416 0.000 1.238 35 I HN 0.655 nan 8.210 nan 0.000 0.426 36 Q N 4.084 123.834 119.800 -0.083 0.000 2.286 36 Q HA 0.270 4.611 4.340 0.003 0.000 0.290 36 Q C 0.101 176.109 176.000 0.013 0.000 1.049 36 Q CA -0.303 55.489 55.803 -0.019 0.000 0.923 36 Q CB 1.023 29.761 28.738 0.000 0.000 1.183 36 Q HN 0.774 nan 8.270 nan 0.000 0.383 37 A N 3.265 126.107 122.820 0.036 0.000 2.520 37 A HA 0.397 4.719 4.320 0.003 0.000 0.245 37 A C 1.153 178.783 177.584 0.077 0.000 1.072 37 A CA 0.607 52.682 52.037 0.064 0.000 0.761 37 A CB -0.427 18.606 19.000 0.055 0.000 1.004 37 A HN 1.297 nan 8.150 nan 0.000 0.499 38 G N 0.815 109.680 108.800 0.109 0.000 2.159 38 G HA2 -0.030 3.932 3.960 0.003 0.000 0.256 38 G HA3 -0.030 3.932 3.960 0.003 0.000 0.256 38 G C 1.114 176.089 174.900 0.125 0.000 0.977 38 G CA 1.035 46.199 45.100 0.108 0.000 0.652 38 G HN 1.981 nan 8.290 nan 0.000 0.531 39 A N 0.093 122.998 122.820 0.141 0.000 1.972 39 A HA 0.372 4.694 4.320 0.003 0.000 0.219 39 A C 2.510 180.214 177.584 0.200 0.000 1.169 39 A CA 2.240 54.355 52.037 0.129 0.000 0.635 39 A CB -0.504 18.528 19.000 0.053 0.000 0.810 39 A HN 1.595 nan 8.150 nan 0.000 0.446 40 G N -1.259 107.735 108.800 0.323 0.000 3.042 40 G HA2 0.150 4.112 3.960 0.003 0.000 0.212 40 G HA3 0.150 4.112 3.960 0.003 0.000 0.212 40 G C 1.075 176.043 174.900 0.113 0.000 1.166 40 G CA 0.490 45.741 45.100 0.253 0.000 0.767 40 G HN 0.606 nan 8.290 nan 0.000 0.546 41 E N 0.366 120.639 120.200 0.120 0.000 2.106 41 E HA -0.047 4.305 4.350 0.003 0.000 0.192 41 E C 2.674 179.342 176.600 0.114 0.000 0.984 41 E CA 0.721 57.176 56.400 0.092 0.000 0.806 41 E CB -0.109 29.645 29.700 0.089 0.000 0.750 41 E HN 0.360 nan 8.360 nan 0.000 0.458 42 G N 0.194 109.106 108.800 0.187 0.000 2.450 42 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 42 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 42 G C 1.416 176.407 174.900 0.151 0.000 1.130 42 G CA 0.894 46.176 45.100 0.303 0.000 0.760 42 G HN 0.154 nan 8.290 nan 0.000 0.557 43 S N 0.135 115.900 115.700 0.107 0.000 2.582 43 S HA 0.504 4.976 4.470 0.003 0.000 0.234 43 S C 1.247 175.869 174.600 0.038 0.000 0.961 43 S CA 0.518 58.752 58.200 0.057 0.000 0.953 43 S CB 0.299 63.509 63.200 0.018 0.000 0.800 43 S HN 1.324 nan 8.310 nan 0.000 0.471 44 A N 0.937 123.771 122.820 0.023 0.000 2.872 44 A HA -0.196 4.126 4.320 0.003 0.000 0.273 44 A C 0.100 177.667 177.584 -0.028 0.000 1.442 44 A CA 0.560 52.599 52.037 0.003 0.000 0.801 44 A CB -2.353 16.651 19.000 0.007 0.000 1.031 44 A HN 0.536 nan 8.150 nan 0.000 0.582 45 I N 1.700 122.225 120.570 -0.074 0.000 2.354 45 I HA 0.366 4.537 4.170 0.003 0.000 0.286 45 I C 1.036 177.015 176.117 -0.231 0.000 1.007 45 I CA 0.148 61.314 61.300 -0.224 0.000 1.167 45 I CB 1.722 39.475 38.000 -0.412 0.000 1.320 45 I HN 0.470 nan 8.210 nan 0.000 0.458 46 T N 0.086 114.527 114.554 -0.188 0.000 2.868 46 T HA 0.129 4.480 4.350 0.003 0.000 0.292 46 T C 0.828 175.483 174.700 -0.074 0.000 1.028 46 T CA -0.630 61.417 62.100 -0.089 0.000 1.059 46 T CB 1.187 70.026 68.868 -0.048 0.000 0.991 46 T HN 0.444 nan 8.240 nan 0.000 0.531 47 D N 1.289 121.721 120.400 0.052 0.000 2.158 47 D HA -0.103 4.539 4.640 0.003 0.000 0.197 47 D C 2.309 178.674 176.300 0.108 0.000 0.995 47 D CA 1.761 55.846 54.000 0.141 0.000 0.846 47 D CB -0.746 40.123 40.800 0.115 0.000 0.941 47 D HN 0.770 nan 8.370 nan 0.000 0.456 48 A N 1.048 123.894 122.820 0.044 0.000 1.902 48 A HA -0.196 4.126 4.320 0.003 0.000 0.217 48 A C 1.852 179.448 177.584 0.020 0.000 1.181 48 A CA 1.675 53.732 52.037 0.033 0.000 0.623 48 A CB -0.381 18.628 19.000 0.014 0.000 0.818 48 A HN 0.058 nan 8.150 nan 0.000 0.443 49 D N -0.802 119.570 120.400 -0.046 0.000 2.123 49 D HA -0.140 4.501 4.640 0.003 0.000 0.196 49 D C 1.602 177.886 176.300 -0.026 0.000 0.992 49 D CA 1.185 55.129 54.000 -0.093 0.000 0.833 49 D CB -0.359 40.303 40.800 -0.230 0.000 0.954 49 D HN 0.429 nan 8.370 nan 0.000 0.455 50 F N 1.439 121.404 119.950 0.024 0.000 2.113 50 F HA -0.033 4.496 4.527 0.003 0.000 0.297 50 F C 2.396 178.208 175.800 0.019 0.000 1.103 50 F CA 0.661 58.674 58.000 0.021 0.000 1.248 50 F CB -0.491 38.519 39.000 0.016 0.000 0.999 50 F HN -0.153 nan 8.300 nan 0.000 0.475 51 K N 0.036 120.562 120.400 0.210 0.000 2.020 51 K HA -0.212 4.110 4.320 0.003 0.000 0.212 51 K C 2.255 178.909 176.600 0.091 0.000 1.050 51 K CA 1.488 57.846 56.287 0.119 0.000 0.929 51 K CB -0.602 31.949 32.500 0.085 0.000 0.714 51 K HN 0.205 nan 8.250 nan 0.000 0.443 52 A N 0.943 123.808 122.820 0.076 0.000 2.032 52 A HA -0.183 4.139 4.320 0.003 0.000 0.221 52 A C 2.122 179.743 177.584 0.063 0.000 1.165 52 A CA 2.055 54.125 52.037 0.055 0.000 0.645 52 A CB -0.524 18.499 19.000 0.037 0.000 0.807 52 A HN 0.421 nan 8.150 nan 0.000 0.453 53 A N -2.480 120.395 122.820 0.092 0.000 2.178 53 A HA 0.439 4.761 4.320 0.003 0.000 0.211 53 A C 1.641 179.273 177.584 0.081 0.000 1.157 53 A CA 1.215 53.309 52.037 0.094 0.000 0.780 53 A CB -0.434 18.648 19.000 0.136 0.000 0.828 53 A HN 1.842 nan 8.150 nan 0.000 0.476 54 G N -2.285 106.560 108.800 0.076 0.000 2.148 54 G HA2 0.238 4.200 3.960 0.003 0.000 0.157 54 G HA3 0.238 4.200 3.960 0.003 0.000 0.157 54 G C 0.215 175.143 174.900 0.047 0.000 1.012 54 G CA 0.012 45.144 45.100 0.054 0.000 0.677 54 G HN 1.363 nan 8.290 nan 0.000 0.506 55 A N 0.069 122.924 122.820 0.059 0.000 2.327 55 A HA 0.740 5.062 4.320 0.003 0.000 0.283 55 A C 0.409 178.005 177.584 0.020 0.000 1.127 55 A CA -0.116 51.934 52.037 0.021 0.000 0.810 55 A CB 0.485 19.485 19.000 -0.001 0.000 1.066 55 A HN 0.417 nan 8.150 nan 0.000 0.492 56 Q N 1.423 121.222 119.800 -0.003 0.000 2.314 56 Q HA 0.400 4.742 4.340 0.003 0.000 0.257 56 Q C -0.944 175.051 176.000 -0.008 0.000 0.975 56 Q CA -0.012 55.793 55.803 0.002 0.000 0.933 56 Q CB 1.049 29.787 28.738 -0.000 0.000 1.195 56 Q HN 0.652 nan 8.270 nan 0.000 0.426 57 L N 2.647 123.878 121.223 0.013 0.000 2.371 57 L HA 0.417 4.759 4.340 0.003 0.000 0.272 57 L C -0.317 176.560 176.870 0.012 0.000 1.124 57 L CA -0.592 54.257 54.840 0.015 0.000 0.816 57 L CB 0.891 42.977 42.059 0.045 0.000 1.129 57 L HN 0.309 nan 8.230 nan 0.000 0.448 58 V N 1.489 121.408 119.914 0.008 0.000 2.656 58 V HA 0.319 4.440 4.120 0.003 0.000 0.307 58 V C 0.896 177.004 176.094 0.024 0.000 1.051 58 V CA -0.289 62.019 62.300 0.014 0.000 0.893 58 V CB 1.740 33.566 31.823 0.006 0.000 0.999 58 V HN 0.926 nan 8.190 nan 0.000 0.426 59 G N 2.777 111.594 108.800 0.028 0.000 2.422 59 G HA2 0.021 3.983 3.960 0.003 0.000 0.218 59 G HA3 0.021 3.983 3.960 0.003 0.000 0.218 59 G C 0.643 175.566 174.900 0.037 0.000 1.140 59 G CA 1.276 46.395 45.100 0.032 0.000 0.775 59 G HN 0.788 nan 8.290 nan 0.000 0.545 60 T N -4.446 110.133 114.554 0.043 0.000 2.906 60 T HA 0.675 5.027 4.350 0.003 0.000 0.295 60 T C 1.242 175.990 174.700 0.080 0.000 1.075 60 T CA 0.275 62.408 62.100 0.055 0.000 1.005 60 T CB 1.936 70.834 68.868 0.050 0.000 1.136 60 T HN 0.243 nan 8.240 nan 0.000 0.498 61 A N 1.217 124.102 122.820 0.108 0.000 1.908 61 A HA -0.070 4.252 4.320 0.003 0.000 0.218 61 A C 1.939 179.695 177.584 0.286 0.000 1.181 61 A CA 1.897 54.053 52.037 0.199 0.000 0.627 61 A CB -1.139 17.998 19.000 0.228 0.000 0.818 61 A HN 0.931 nan 8.150 nan 0.000 0.445 62 D N -0.895 119.615 120.400 0.184 0.000 2.158 62 D HA -0.204 4.438 4.640 0.003 0.000 0.197 62 D C 1.985 178.391 176.300 0.177 0.000 0.995 62 D CA 1.697 55.796 54.000 0.165 0.000 0.846 62 D CB -0.299 40.546 40.800 0.074 0.000 0.941 62 D HN 0.714 nan 8.370 nan 0.000 0.456 63 Q N 0.213 120.087 119.800 0.124 0.000 2.311 63 Q HA -0.061 4.281 4.340 0.003 0.000 0.203 63 Q C 2.061 178.107 176.000 0.078 0.000 0.954 63 Q CA 0.381 56.236 55.803 0.088 0.000 0.885 63 Q CB 0.406 29.178 28.738 0.057 0.000 0.963 63 Q HN 0.089 nan 8.270 nan 0.000 0.471 64 V N -0.654 119.307 119.914 0.078 0.000 2.323 64 V HA -0.214 3.908 4.120 0.003 0.000 0.244 64 V C 1.518 177.600 176.094 -0.020 0.000 1.041 64 V CA 1.608 63.898 62.300 -0.017 0.000 1.025 64 V CB -0.658 31.104 31.823 -0.101 0.000 0.656 64 V HN 0.478 nan 8.190 nan 0.000 0.451 65 W N 0.694 121.994 121.300 -0.001 0.000 2.355 65 W HA 0.104 4.766 4.660 0.003 0.000 0.309 65 W C 1.611 178.135 176.519 0.008 0.000 1.206 65 W CA 1.043 58.390 57.345 0.002 0.000 1.284 65 W CB -0.566 28.896 29.460 0.004 0.000 1.145 65 W HN 0.149 nan 8.180 nan 0.000 0.502 66 A N 0.788 123.757 122.820 0.249 0.000 2.371 66 A HA 0.347 4.669 4.320 0.003 0.000 0.257 66 A C 0.449 178.089 177.584 0.094 0.000 1.089 66 A CA 0.624 52.746 52.037 0.142 0.000 0.794 66 A CB 0.175 19.241 19.000 0.111 0.000 1.029 66 A HN 0.402 nan 8.150 nan 0.000 0.488 67 D N -1.180 119.261 120.400 0.069 0.000 2.476 67 D HA -0.154 4.488 4.640 0.003 0.000 0.227 67 D C 0.517 176.834 176.300 0.028 0.000 1.160 67 D CA 2.075 56.101 54.000 0.043 0.000 1.763 67 D CB -1.636 39.184 40.800 0.033 0.000 1.373 67 D HN 1.247 nan 8.370 nan 0.000 0.624 68 A N 1.080 123.907 122.820 0.012 0.000 2.409 68 A HA 0.346 4.667 4.320 0.003 0.000 0.267 68 A C 0.910 178.496 177.584 0.003 0.000 1.127 68 A CA 0.394 52.420 52.037 -0.018 0.000 0.795 68 A CB 0.381 19.332 19.000 -0.082 0.000 1.061 68 A HN 0.187 nan 8.150 nan 0.000 0.502 69 D N 1.055 121.461 120.400 0.010 0.000 2.162 69 D HA -0.029 4.613 4.640 0.003 0.000 0.203 69 D C 0.173 176.480 176.300 0.011 0.000 0.967 69 D CA 1.148 55.166 54.000 0.029 0.000 0.840 69 D CB 0.093 40.919 40.800 0.043 0.000 0.972 69 D HN 0.389 nan 8.370 nan 0.000 0.482 70 L N 1.253 122.465 121.223 -0.019 0.000 2.319 70 L HA 0.400 4.742 4.340 0.003 0.000 0.281 70 L C -1.317 175.510 176.870 -0.071 0.000 1.005 70 L CA -0.761 54.059 54.840 -0.032 0.000 0.828 70 L CB 1.518 43.557 42.059 -0.033 0.000 1.227 70 L HN -0.218 nan 8.230 nan 0.000 0.415 71 L N 5.870 127.035 121.223 -0.098 0.000 2.276 71 L HA 0.520 4.862 4.340 0.003 0.000 0.286 71 L C -1.101 175.678 176.870 -0.151 0.000 1.024 71 L CA -0.071 54.647 54.840 -0.203 0.000 0.826 71 L CB 1.025 42.872 42.059 -0.353 0.000 1.211 71 L HN 0.573 nan 8.230 nan 0.000 0.422 72 L N 5.933 127.074 121.223 -0.136 0.000 2.264 72 L HA 0.479 4.821 4.340 0.003 0.000 0.289 72 L C -0.056 176.732 176.870 -0.136 0.000 1.044 72 L CA -0.293 54.501 54.840 -0.077 0.000 0.807 72 L CB 1.043 43.090 42.059 -0.020 0.000 1.192 72 L HN 0.652 nan 8.230 nan 0.000 0.425 73 K N 1.604 121.915 120.400 -0.150 0.000 2.349 73 K HA 0.524 4.845 4.320 0.003 0.000 0.243 73 K C 0.155 176.727 176.600 -0.047 0.000 1.058 73 K CA -0.844 55.378 56.287 -0.108 0.000 0.871 73 K CB 2.447 34.882 32.500 -0.108 0.000 1.337 73 K HN 0.174 nan 8.250 nan 0.000 0.469 74 V N 0.112 120.053 119.914 0.044 0.000 2.743 74 V HA 0.103 4.225 4.120 0.003 0.000 0.237 74 V C 0.302 176.537 176.094 0.235 0.000 1.113 74 V CA 0.789 63.199 62.300 0.183 0.000 1.141 74 V CB 0.069 32.004 31.823 0.187 0.000 0.873 74 V HN 0.494 nan 8.190 nan 0.000 0.486 75 K N 1.506 122.001 120.400 0.158 0.000 2.132 75 K HA 0.348 4.670 4.320 0.003 0.000 0.241 75 K C 0.091 176.764 176.600 0.121 0.000 1.000 75 K CA -0.544 55.845 56.287 0.171 0.000 0.911 75 K CB 0.672 33.251 32.500 0.132 0.000 1.093 75 K HN 0.385 nan 8.250 nan 0.000 0.460 76 E N 1.462 121.747 120.200 0.141 0.000 2.390 76 E HA 0.166 4.518 4.350 0.003 0.000 0.261 76 E C -2.357 174.333 176.600 0.150 0.000 1.076 76 E CA -1.733 54.743 56.400 0.127 0.000 0.905 76 E CB -0.428 29.356 29.700 0.141 0.000 0.984 76 E HN 0.113 nan 8.360 nan 0.000 0.427 77 P HA 0.074 nan 4.420 nan 0.000 0.264 77 P C -0.177 177.221 177.300 0.163 0.000 1.193 77 P CA 0.224 63.462 63.100 0.229 0.000 0.763 77 P CB 0.218 32.095 31.700 0.294 0.000 0.810 78 I N -0.296 120.277 120.570 0.005 0.000 3.078 78 I HA 0.575 4.747 4.170 0.003 0.000 0.318 78 I C 1.340 177.097 176.117 -0.600 0.000 1.016 78 I CA -0.918 60.276 61.300 -0.178 0.000 1.130 78 I CB 0.973 38.901 38.000 -0.121 0.000 1.397 78 I HN 0.233 nan 8.210 nan 0.000 0.570 79 A N 2.861 125.198 122.820 -0.804 0.000 1.892 79 A HA -0.168 4.154 4.320 0.003 0.000 0.218 79 A C 2.260 179.422 177.584 -0.703 0.000 1.188 79 A CA 2.387 53.698 52.037 -1.210 0.000 0.631 79 A CB -1.399 17.237 19.000 -0.606 0.000 0.822 79 A HN 1.078 nan 8.150 nan 0.000 0.447 80 A N -0.827 121.760 122.820 -0.389 0.000 2.234 80 A HA -0.131 4.191 4.320 0.003 0.000 0.216 80 A C 1.701 179.129 177.584 -0.260 0.000 1.167 80 A CA 1.630 53.518 52.037 -0.250 0.000 0.698 80 A CB -0.432 18.468 19.000 -0.166 0.000 0.779 80 A HN 0.706 nan 8.150 nan 0.000 0.475 81 E N -2.021 117.987 120.200 -0.319 0.000 2.473 81 E HA 0.038 4.390 4.350 0.003 0.000 0.204 81 E C 0.878 177.300 176.600 -0.297 0.000 0.994 81 E CA -0.212 55.967 56.400 -0.368 0.000 0.945 81 E CB 0.018 29.552 29.700 -0.276 0.000 0.990 81 E HN 0.654 nan 8.360 nan 0.000 0.493 82 Y N 0.792 120.946 120.300 -0.243 0.000 2.193 82 Y HA -0.132 4.420 4.550 0.003 0.000 0.285 82 Y C 2.505 178.274 175.900 -0.218 0.000 1.166 82 Y CA 1.352 59.333 58.100 -0.198 0.000 1.181 82 Y CB -1.133 37.253 38.460 -0.123 0.000 0.976 82 Y HN 0.102 nan 8.280 nan 0.000 0.520 83 G N -0.748 108.013 108.800 -0.066 0.000 2.598 83 G HA2 -0.172 3.790 3.960 0.003 0.000 0.215 83 G HA3 -0.172 3.790 3.960 0.003 0.000 0.215 83 G C 1.801 176.594 174.900 -0.178 0.000 1.131 83 G CA 0.182 45.220 45.100 -0.104 0.000 0.785 83 G HN 0.319 nan 8.290 nan 0.000 0.539 84 R N -1.132 119.151 120.500 -0.361 0.000 2.246 84 R HA 0.182 4.524 4.340 0.003 0.000 0.199 84 R C -0.074 176.081 176.300 -0.243 0.000 0.984 84 R CA -0.486 55.327 56.100 -0.479 0.000 1.015 84 R CB -0.030 29.532 30.300 -1.230 0.000 0.930 84 R HN 0.173 nan 8.270 nan 0.000 0.475 85 L N 1.942 123.047 121.223 -0.197 0.000 2.513 85 L HA 0.033 4.375 4.340 0.003 0.000 0.272 85 L C 0.448 177.322 176.870 0.006 0.000 1.187 85 L CA 1.128 55.962 54.840 -0.010 0.000 0.895 85 L CB 0.168 42.196 42.059 -0.052 0.000 1.147 85 L HN 0.000 nan 8.230 nan 0.000 0.483 86 R N 2.004 122.542 120.500 0.062 0.000 2.892 86 R HA 0.329 4.671 4.340 0.003 0.000 0.265 86 R C 0.791 177.095 176.300 0.006 0.000 1.025 86 R CA -0.977 55.157 56.100 0.058 0.000 0.982 86 R CB 1.456 31.829 30.300 0.121 0.000 1.185 86 R HN 0.562 nan 8.270 nan 0.000 0.484 87 H N 0.513 119.597 119.070 0.024 0.000 2.326 87 H HA -0.032 4.526 4.556 0.003 0.000 0.301 87 H C 1.052 176.398 175.328 0.030 0.000 1.081 87 H CA 1.841 57.894 56.048 0.007 0.000 1.334 87 H CB 0.333 30.096 29.762 0.002 0.000 1.385 87 H HN 0.707 nan 8.280 nan 0.000 0.504 88 G N 0.615 109.524 108.800 0.181 0.000 4.084 88 G HA2 0.181 4.143 3.960 0.003 0.000 0.293 88 G HA3 0.181 4.143 3.960 0.003 0.000 0.293 88 G C -0.145 174.830 174.900 0.125 0.000 1.303 88 G CA -0.248 44.947 45.100 0.159 0.000 1.289 88 G HN 0.264 nan 8.290 nan 0.000 0.609 89 Q N 0.520 120.372 119.800 0.086 0.000 2.347 89 Q HA 0.547 4.889 4.340 0.003 0.000 0.271 89 Q C -1.204 174.796 176.000 -0.001 0.000 1.064 89 Q CA -0.879 54.957 55.803 0.056 0.000 0.800 89 Q CB 1.941 30.723 28.738 0.073 0.000 1.304 89 Q HN 0.189 nan 8.270 nan 0.000 0.438 90 I N 3.889 124.450 120.570 -0.014 0.000 2.315 90 I HA 0.255 4.427 4.170 0.003 0.000 0.291 90 I C -0.663 175.422 176.117 -0.054 0.000 1.006 90 I CA -0.756 60.501 61.300 -0.073 0.000 1.265 90 I CB 1.177 39.148 38.000 -0.048 0.000 1.387 90 I HN 0.477 nan 8.210 nan 0.000 0.475 91 L N 7.923 129.108 121.223 -0.064 0.000 2.287 91 L HA 0.542 4.884 4.340 0.003 0.000 0.287 91 L C -1.431 175.443 176.870 0.007 0.000 1.022 91 L CA -0.069 54.749 54.840 -0.037 0.000 0.814 91 L CB 0.948 42.998 42.059 -0.015 0.000 1.217 91 L HN 0.383 nan 8.230 nan 0.000 0.420 92 F N 5.044 124.857 119.950 -0.229 0.000 2.500 92 F HA 0.750 5.278 4.527 0.003 0.000 0.349 92 F C -0.256 175.165 175.800 -0.633 0.000 1.127 92 F CA -0.214 57.590 58.000 -0.326 0.000 0.998 92 F CB 1.286 40.201 39.000 -0.141 0.000 1.237 92 F HN 0.641 nan 8.300 nan 0.000 0.439 93 T N 4.405 118.336 114.554 -1.038 0.000 2.677 93 T HA 0.420 4.772 4.350 0.003 0.000 0.305 93 T C -1.443 172.514 174.700 -1.239 0.000 1.569 93 T CA -0.517 60.778 62.100 -1.341 0.000 0.984 93 T CB 0.406 68.985 68.868 -0.483 0.000 1.629 93 T HN 0.122 nan 8.240 nan 0.000 0.494 94 F N 2.375 121.994 119.950 -0.552 0.000 2.467 94 F HA 0.366 4.895 4.527 0.003 0.000 0.362 94 F C 1.280 176.918 175.800 -0.269 0.000 1.090 94 F CA -0.094 57.725 58.000 -0.302 0.000 1.202 94 F CB 0.602 39.569 39.000 -0.056 0.000 1.113 94 F HN 0.348 nan 8.300 nan 0.000 0.541 95 L N 1.587 122.717 121.223 -0.155 0.000 2.433 95 L HA 0.124 4.465 4.340 0.003 0.000 0.200 95 L C 0.203 177.071 176.870 -0.004 0.000 1.059 95 L CA -0.134 54.663 54.840 -0.073 0.000 0.835 95 L CB -0.311 41.703 42.059 -0.075 0.000 1.076 95 L HN 0.634 nan 8.230 nan 0.000 0.481 96 H N -0.470 118.648 119.070 0.081 0.000 2.692 96 H HA -0.163 4.395 4.556 0.003 0.000 0.316 96 H C 1.171 176.517 175.328 0.031 0.000 1.176 96 H CA 0.102 56.181 56.048 0.050 0.000 1.142 96 H CB -1.814 27.969 29.762 0.034 0.000 1.475 96 H HN 0.217 nan 8.280 nan 0.000 0.423 97 L N -0.774 120.496 121.223 0.077 0.000 2.083 97 L HA -0.176 4.166 4.340 0.003 0.000 0.209 97 L C 2.651 179.549 176.870 0.045 0.000 1.083 97 L CA 1.315 56.183 54.840 0.046 0.000 0.752 97 L CB -0.443 41.623 42.059 0.010 0.000 0.899 97 L HN 0.673 nan 8.230 nan 0.000 0.433 98 A N -0.177 122.674 122.820 0.052 0.000 2.225 98 A HA -0.007 4.315 4.320 0.003 0.000 0.215 98 A C 2.162 179.769 177.584 0.039 0.000 1.164 98 A CA 1.493 53.554 52.037 0.040 0.000 0.710 98 A CB -0.410 18.615 19.000 0.040 0.000 0.780 98 A HN 0.420 nan 8.150 nan 0.000 0.473 99 A N -1.762 121.091 122.820 0.054 0.000 2.390 99 A HA 0.491 4.813 4.320 0.003 0.000 0.232 99 A C 0.901 178.507 177.584 0.035 0.000 1.233 99 A CA 0.717 52.776 52.037 0.038 0.000 0.907 99 A CB 0.078 19.096 19.000 0.030 0.000 0.967 99 A HN 0.459 nan 8.150 nan 0.000 0.512 100 S N -0.506 115.219 115.700 0.042 0.000 2.620 100 S HA 0.320 4.792 4.470 0.003 0.000 0.244 100 S C 0.676 175.288 174.600 0.021 0.000 1.192 100 S CA -0.580 57.644 58.200 0.039 0.000 1.148 100 S CB 0.497 63.735 63.200 0.063 0.000 1.106 100 S HN 0.484 nan 8.310 nan 0.000 0.474 101 R N 3.284 123.790 120.500 0.010 0.000 2.103 101 R HA -0.133 4.209 4.340 0.003 0.000 0.242 101 R C 2.003 178.290 176.300 -0.022 0.000 1.142 101 R CA 2.187 58.283 56.100 -0.006 0.000 0.960 101 R CB -0.428 29.869 30.300 -0.005 0.000 0.858 101 R HN 0.687 nan 8.270 nan 0.000 0.439 102 A N 0.092 122.913 122.820 0.002 0.000 1.898 102 A HA -0.197 4.125 4.320 0.003 0.000 0.216 102 A C 2.498 180.019 177.584 -0.106 0.000 1.181 102 A CA 1.467 53.503 52.037 -0.002 0.000 0.620 102 A CB -1.157 17.907 19.000 0.108 0.000 0.819 102 A HN 0.647 nan 8.150 nan 0.000 0.442 103 C N -1.020 118.266 119.300 -0.024 0.000 2.446 103 C HA -0.053 4.409 4.460 0.003 0.000 0.277 103 C C 2.943 177.838 174.990 -0.159 0.000 1.275 103 C CA 1.916 60.886 59.018 -0.079 0.000 1.727 103 C CB -1.481 26.309 27.740 0.082 0.000 2.010 103 C HN 0.606 nan 8.230 nan 0.000 0.486 104 T N 0.802 115.303 114.554 -0.089 0.000 2.635 104 T HA -0.173 4.178 4.350 0.003 0.000 0.267 104 T C 1.368 175.989 174.700 -0.131 0.000 1.040 104 T CA 2.161 64.208 62.100 -0.088 0.000 1.156 104 T CB -0.513 68.326 68.868 -0.049 0.000 0.863 104 T HN 0.575 nan 8.240 nan 0.000 0.430 105 D N 1.189 121.505 120.400 -0.140 0.000 2.123 105 D HA -0.057 4.585 4.640 0.003 0.000 0.196 105 D C 2.372 178.537 176.300 -0.225 0.000 0.992 105 D CA 1.350 55.259 54.000 -0.151 0.000 0.833 105 D CB -0.488 40.239 40.800 -0.120 0.000 0.954 105 D HN 0.412 nan 8.370 nan 0.000 0.455 106 A N 0.522 123.113 122.820 -0.380 0.000 1.972 106 A HA -0.125 4.197 4.320 0.003 0.000 0.219 106 A C 2.420 179.806 177.584 -0.330 0.000 1.169 106 A CA 0.917 52.648 52.037 -0.510 0.000 0.635 106 A CB -0.648 17.633 19.000 -1.198 0.000 0.810 106 A HN 0.216 nan 8.150 nan 0.000 0.446 107 L N -0.843 120.226 121.223 -0.256 0.000 2.072 107 L HA -0.103 4.239 4.340 0.003 0.000 0.205 107 L C 2.530 179.301 176.870 -0.166 0.000 1.079 107 L CA 0.720 55.456 54.840 -0.174 0.000 0.752 107 L CB -0.518 41.465 42.059 -0.126 0.000 0.906 107 L HN 0.348 nan 8.230 nan 0.000 0.436 108 L N -0.263 120.870 121.223 -0.151 0.000 2.017 108 L HA -0.239 4.103 4.340 0.003 0.000 0.208 108 L C 2.242 179.028 176.870 -0.139 0.000 1.073 108 L CA 1.271 56.033 54.840 -0.129 0.000 0.745 108 L CB -0.630 41.369 42.059 -0.100 0.000 0.894 108 L HN 0.312 nan 8.230 nan 0.000 0.432 109 D N -0.530 119.784 120.400 -0.143 0.000 2.178 109 D HA -0.131 4.511 4.640 0.003 0.000 0.202 109 D C 2.339 178.545 176.300 -0.157 0.000 0.974 109 D CA 1.605 55.531 54.000 -0.124 0.000 0.841 109 D CB -0.024 40.710 40.800 -0.111 0.000 0.953 109 D HN 0.341 nan 8.370 nan 0.000 0.478 110 S N -0.828 114.746 115.700 -0.211 0.000 2.489 110 S HA 0.147 4.619 4.470 0.003 0.000 0.228 110 S C 1.880 176.130 174.600 -0.583 0.000 0.995 110 S CA 0.955 58.984 58.200 -0.284 0.000 0.934 110 S CB 0.147 63.224 63.200 -0.205 0.000 0.771 110 S HN 0.305 nan 8.310 nan 0.000 0.522 111 G N 0.696 109.221 108.800 -0.458 0.000 2.184 111 G HA2 -0.288 3.673 3.960 0.003 0.000 0.264 111 G HA3 -0.288 3.673 3.960 0.003 0.000 0.264 111 G C 0.257 174.947 174.900 -0.351 0.000 0.975 111 G CA 0.523 45.326 45.100 -0.495 0.000 0.642 111 G HN 0.833 nan 8.290 nan 0.000 0.536 112 T N 0.456 114.848 114.554 -0.270 0.000 2.855 112 T HA 0.428 4.780 4.350 0.003 0.000 0.322 112 T C 0.907 175.529 174.700 -0.131 0.000 1.088 112 T CA 1.423 63.435 62.100 -0.148 0.000 1.104 112 T CB 0.657 69.475 68.868 -0.083 0.000 0.996 112 T HN 1.057 nan 8.240 nan 0.000 0.549 113 T N 2.147 116.624 114.554 -0.128 0.000 2.756 113 T HA 0.563 4.915 4.350 0.003 0.000 0.290 113 T C -0.378 174.169 174.700 -0.255 0.000 0.985 113 T CA -0.646 61.308 62.100 -0.245 0.000 0.955 113 T CB 0.184 68.759 68.868 -0.488 0.000 0.930 113 T HN 0.679 nan 8.240 nan 0.000 0.451 114 S N 5.269 120.837 115.700 -0.221 0.000 2.500 114 S HA 0.752 5.224 4.470 0.003 0.000 0.301 114 S C -0.657 173.861 174.600 -0.136 0.000 1.092 114 S CA -0.926 57.186 58.200 -0.148 0.000 1.030 114 S CB 0.913 64.056 63.200 -0.095 0.000 1.031 114 S HN 0.744 nan 8.310 nan 0.000 0.483 115 I N 2.317 122.840 120.570 -0.078 0.000 2.436 115 I HA 0.578 4.750 4.170 0.003 0.000 0.289 115 I C 0.131 176.292 176.117 0.074 0.000 1.010 115 I CA -1.051 60.242 61.300 -0.011 0.000 1.098 115 I CB 1.865 39.809 38.000 -0.093 0.000 1.266 115 I HN 0.876 nan 8.210 nan 0.000 0.434 116 A N 5.005 127.831 122.820 0.010 0.000 2.289 116 A HA 0.400 4.722 4.320 0.003 0.000 0.298 116 A C 0.271 177.842 177.584 -0.021 0.000 1.208 116 A CA -0.260 51.730 52.037 -0.078 0.000 0.845 116 A CB 0.192 19.154 19.000 -0.064 0.000 1.125 116 A HN 0.684 nan 8.150 nan 0.000 0.517 117 Y N 1.446 121.565 120.300 -0.301 0.000 2.165 117 Y HA -0.215 4.337 4.550 0.003 0.000 0.286 117 Y C 2.505 178.303 175.900 -0.169 0.000 1.155 117 Y CA 1.966 59.787 58.100 -0.465 0.000 1.164 117 Y CB -0.221 37.523 38.460 -1.193 0.000 0.978 117 Y HN 0.837 nan 8.280 nan 0.000 0.513 118 E N 0.016 120.313 120.200 0.162 0.000 2.482 118 E HA -0.080 4.272 4.350 0.003 0.000 0.196 118 E C 0.943 177.608 176.600 0.110 0.000 1.047 118 E CA 1.478 58.015 56.400 0.229 0.000 0.869 118 E CB -0.718 29.124 29.700 0.237 0.000 0.836 118 E HN 0.553 nan 8.360 nan 0.000 0.520 119 T N -1.963 112.629 114.554 0.065 0.000 3.040 119 T HA 0.265 4.617 4.350 0.003 0.000 0.266 119 T C 0.624 175.344 174.700 0.033 0.000 1.005 119 T CA -0.390 61.738 62.100 0.046 0.000 0.906 119 T CB 0.136 69.024 68.868 0.033 0.000 1.082 119 T HN -0.069 nan 8.240 nan 0.000 0.531 120 V N 2.668 122.594 119.914 0.020 0.000 2.450 120 V HA 0.255 4.377 4.120 0.003 0.000 0.281 120 V C 0.012 176.099 176.094 -0.012 0.000 1.019 120 V CA 0.205 62.490 62.300 -0.024 0.000 1.062 120 V CB 0.229 31.972 31.823 -0.133 0.000 0.979 120 V HN 0.594 nan 8.190 nan 0.000 0.477 121 Q N 4.015 123.827 119.800 0.019 0.000 2.285 121 Q HA 0.469 4.811 4.340 0.003 0.000 0.269 121 Q C -0.152 175.881 176.000 0.056 0.000 1.030 121 Q CA -0.629 55.197 55.803 0.038 0.000 0.788 121 Q CB 2.105 30.867 28.738 0.039 0.000 1.266 121 Q HN 0.853 nan 8.270 nan 0.000 0.438 122 T N -0.031 114.563 114.554 0.065 0.000 2.816 122 T HA 0.509 4.861 4.350 0.003 0.000 0.282 122 T C 1.274 176.006 174.700 0.053 0.000 0.993 122 T CA 0.006 62.150 62.100 0.073 0.000 0.994 122 T CB 1.170 70.088 68.868 0.084 0.000 1.025 122 T HN 0.677 nan 8.240 nan 0.000 0.529 123 A N 1.269 124.118 122.820 0.048 0.000 1.908 123 A HA -0.134 4.188 4.320 0.003 0.000 0.218 123 A C 1.881 179.484 177.584 0.032 0.000 1.181 123 A CA 1.949 54.008 52.037 0.036 0.000 0.627 123 A CB -1.262 17.756 19.000 0.031 0.000 0.818 123 A HN 0.997 nan 8.150 nan 0.000 0.445 124 D N -2.041 118.378 120.400 0.032 0.000 2.392 124 D HA 0.228 4.870 4.640 0.003 0.000 0.228 124 D C 1.210 177.527 176.300 0.029 0.000 1.003 124 D CA 1.184 55.201 54.000 0.028 0.000 0.917 124 D CB -0.652 40.163 40.800 0.025 0.000 0.890 124 D HN 0.910 nan 8.370 nan 0.000 0.532 125 G N -0.814 108.006 108.800 0.034 0.000 2.194 125 G HA2 -0.157 3.805 3.960 0.003 0.000 0.236 125 G HA3 -0.157 3.805 3.960 0.003 0.000 0.236 125 G C 0.516 175.439 174.900 0.038 0.000 0.987 125 G CA 0.170 45.291 45.100 0.035 0.000 0.635 125 G HN 0.832 nan 8.290 nan 0.000 0.520 126 A N -0.023 122.821 122.820 0.040 0.000 2.425 126 A HA 0.694 5.016 4.320 0.003 0.000 0.242 126 A C 0.497 178.109 177.584 0.048 0.000 1.077 126 A CA 0.336 52.399 52.037 0.043 0.000 0.781 126 A CB 0.304 19.331 19.000 0.044 0.000 1.020 126 A HN 0.955 nan 8.150 nan 0.000 0.494 127 L N 3.135 124.388 121.223 0.050 0.000 2.435 127 L HA 0.288 4.629 4.340 0.003 0.000 0.253 127 L C -1.557 175.343 176.870 0.049 0.000 1.087 127 L CA -1.392 53.478 54.840 0.050 0.000 0.950 127 L CB 1.512 43.610 42.059 0.065 0.000 1.304 127 L HN 0.597 nan 8.230 nan 0.000 0.453 128 P HA -0.112 nan 4.420 nan 0.000 0.222 128 P C 1.285 178.595 177.300 0.016 0.000 1.147 128 P CA 1.063 64.193 63.100 0.049 0.000 0.790 128 P CB 0.534 32.293 31.700 0.098 0.000 0.780 129 L N -1.548 119.652 121.223 -0.039 0.000 2.298 129 L HA 0.079 4.421 4.340 0.003 0.000 0.209 129 L C 2.703 179.626 176.870 0.088 0.000 1.084 129 L CA 0.347 55.124 54.840 -0.105 0.000 0.816 129 L CB -0.707 41.153 42.059 -0.333 0.000 0.967 129 L HN -0.083 nan 8.230 nan 0.000 0.460 130 L N 0.392 121.727 121.223 0.188 0.000 2.056 130 L HA -0.181 4.161 4.340 0.003 0.000 0.207 130 L C 2.852 179.809 176.870 0.145 0.000 1.078 130 L CA 1.367 56.362 54.840 0.259 0.000 0.749 130 L CB -0.316 41.857 42.059 0.191 0.000 0.901 130 L HN 0.268 nan 8.230 nan 0.000 0.433 131 A N 1.072 123.953 122.820 0.102 0.000 1.896 131 A HA -0.217 4.105 4.320 0.003 0.000 0.220 131 A C -0.212 177.421 177.584 0.083 0.000 1.206 131 A CA 2.397 54.484 52.037 0.083 0.000 0.647 131 A CB -2.173 16.869 19.000 0.071 0.000 0.828 131 A HN 0.407 nan 8.150 nan 0.000 0.455 132 P HA -0.135 nan 4.420 nan 0.000 0.220 132 P C 1.402 178.750 177.300 0.079 0.000 1.148 132 P CA 1.178 64.325 63.100 0.078 0.000 0.803 132 P CB -0.231 31.509 31.700 0.068 0.000 0.782 133 M N -0.812 118.841 119.600 0.088 0.000 2.349 133 M HA 0.009 4.491 4.480 0.003 0.000 0.266 133 M C 1.984 178.296 176.300 0.021 0.000 1.076 133 M CA 1.188 56.517 55.300 0.049 0.000 1.126 133 M CB -1.640 30.961 32.600 0.002 0.000 1.392 133 M HN -0.095 nan 8.290 nan 0.000 0.440 134 S N 0.673 116.394 115.700 0.035 0.000 2.406 134 S HA -0.088 4.383 4.470 0.003 0.000 0.228 134 S C 1.768 176.397 174.600 0.048 0.000 1.020 134 S CA 0.908 59.128 58.200 0.033 0.000 0.965 134 S CB -0.105 63.123 63.200 0.048 0.000 0.798 134 S HN 0.528 nan 8.310 nan 0.000 0.488 135 E N 0.888 121.128 120.200 0.066 0.000 2.051 135 E HA -0.115 4.237 4.350 0.003 0.000 0.192 135 E C 2.103 178.732 176.600 0.048 0.000 0.991 135 E CA 1.317 57.760 56.400 0.071 0.000 0.799 135 E CB -0.318 29.433 29.700 0.086 0.000 0.748 135 E HN 0.257 nan 8.360 nan 0.000 0.449 136 V N 1.503 121.446 119.914 0.049 0.000 2.295 136 V HA -0.279 3.843 4.120 0.003 0.000 0.246 136 V C 2.339 178.454 176.094 0.035 0.000 1.049 136 V CA 1.968 64.295 62.300 0.046 0.000 1.024 136 V CB -0.738 31.120 31.823 0.059 0.000 0.648 136 V HN 0.340 nan 8.190 nan 0.000 0.447 137 A N 0.317 123.153 122.820 0.027 0.000 1.929 137 A HA 0.008 4.330 4.320 0.003 0.000 0.216 137 A C 2.390 179.974 177.584 -0.001 0.000 1.176 137 A CA 1.674 53.721 52.037 0.016 0.000 0.628 137 A CB -1.083 17.916 19.000 -0.003 0.000 0.816 137 A HN 0.519 nan 8.150 nan 0.000 0.444 138 G N -0.210 108.589 108.800 -0.001 0.000 2.421 138 G HA2 -0.218 3.744 3.960 0.003 0.000 0.216 138 G HA3 -0.218 3.744 3.960 0.003 0.000 0.216 138 G C 1.771 176.651 174.900 -0.034 0.000 1.171 138 G CA 0.858 45.948 45.100 -0.018 0.000 0.775 138 G HN 0.564 nan 8.290 nan 0.000 0.543 139 R N -0.191 120.296 120.500 -0.022 0.000 2.081 139 R HA 0.109 4.451 4.340 0.003 0.000 0.235 139 R C 2.641 178.927 176.300 -0.023 0.000 1.131 139 R CA 0.776 56.859 56.100 -0.028 0.000 0.960 139 R CB -0.535 29.757 30.300 -0.013 0.000 0.856 139 R HN 0.301 nan 8.270 nan 0.000 0.436 140 L N 0.441 121.660 121.223 -0.006 0.000 2.042 140 L HA -0.205 4.137 4.340 0.003 0.000 0.210 140 L C 2.710 179.551 176.870 -0.048 0.000 1.076 140 L CA 1.292 56.130 54.840 -0.003 0.000 0.749 140 L CB -0.609 41.477 42.059 0.045 0.000 0.893 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 A N -0.125 122.658 122.820 -0.062 0.000 1.940 141 A HA -0.226 4.096 4.320 0.003 0.000 0.219 141 A C 2.494 180.013 177.584 -0.108 0.000 1.176 141 A CA 1.920 53.891 52.037 -0.110 0.000 0.631 141 A CB -0.673 18.279 19.000 -0.080 0.000 0.814 141 A HN 0.444 nan 8.150 nan 0.000 0.446 142 A N -1.125 121.650 122.820 -0.075 0.000 1.898 142 A HA -0.156 4.166 4.320 0.003 0.000 0.216 142 A C 2.127 179.684 177.584 -0.045 0.000 1.181 142 A CA 1.631 53.630 52.037 -0.064 0.000 0.620 142 A CB -0.566 18.394 19.000 -0.066 0.000 0.819 142 A HN 0.613 nan 8.150 nan 0.000 0.442 143 Q N -0.400 119.378 119.800 -0.037 0.000 2.014 143 Q HA -0.192 4.150 4.340 0.003 0.000 0.207 143 Q C 2.283 178.289 176.000 0.009 0.000 0.993 143 Q CA 2.751 58.547 55.803 -0.013 0.000 0.850 143 Q CB -0.502 28.225 28.738 -0.019 0.000 0.916 143 Q HN 0.741 nan 8.270 nan 0.000 0.417 144 V N -2.614 117.274 119.914 -0.042 0.000 2.427 144 V HA -0.034 4.088 4.120 0.003 0.000 0.248 144 V C 1.984 178.114 176.094 0.061 0.000 1.051 144 V CA 1.988 64.275 62.300 -0.021 0.000 1.048 144 V CB -1.471 30.183 31.823 -0.282 0.000 0.666 144 V HN 0.401 nan 8.190 nan 0.000 0.456 145 G N 0.303 109.059 108.800 -0.073 0.000 2.446 145 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 145 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 145 G C 1.775 176.700 174.900 0.042 0.000 1.168 145 G CA 1.570 46.654 45.100 -0.025 0.000 0.771 145 G HN 0.930 nan 8.290 nan 0.000 0.551 146 A N -0.082 122.757 122.820 0.033 0.000 1.883 146 A HA -0.107 4.215 4.320 0.003 0.000 0.217 146 A C 2.247 179.858 177.584 0.045 0.000 1.186 146 A CA 1.857 53.912 52.037 0.030 0.000 0.624 146 A CB -0.762 18.254 19.000 0.027 0.000 0.822 146 A HN 0.464 nan 8.150 nan 0.000 0.444 147 Y N 0.147 120.417 120.300 -0.050 0.000 2.145 147 Y HA -0.228 4.323 4.550 0.003 0.000 0.286 147 Y C 2.445 178.241 175.900 -0.174 0.000 1.145 147 Y CA 2.261 60.289 58.100 -0.121 0.000 1.148 147 Y CB -0.272 38.089 38.460 -0.165 0.000 0.981 147 Y HN 0.505 nan 8.280 nan 0.000 0.507 148 H N -1.074 118.061 119.070 0.109 0.000 2.556 148 H HA -0.030 4.528 4.556 0.003 0.000 0.268 148 H C 1.668 176.989 175.328 -0.013 0.000 0.996 148 H CA 0.539 56.623 56.048 0.060 0.000 1.157 148 H CB 0.270 30.104 29.762 0.120 0.000 1.355 148 H HN 0.297 nan 8.280 nan 0.000 0.597 149 L N 0.551 121.791 121.223 0.028 0.000 2.492 149 L HA 0.045 4.387 4.340 0.003 0.000 0.223 149 L C 0.917 177.753 176.870 -0.057 0.000 1.132 149 L CA 0.669 55.504 54.840 -0.008 0.000 0.850 149 L CB -0.406 41.644 42.059 -0.015 0.000 0.966 149 L HN 0.133 nan 8.230 nan 0.000 0.454 150 M N -0.883 118.639 119.600 -0.131 0.000 2.239 150 M HA 0.005 4.487 4.480 0.003 0.000 0.348 150 M C 1.599 177.836 176.300 -0.104 0.000 1.239 150 M CA 0.284 55.490 55.300 -0.157 0.000 1.114 150 M CB 0.506 32.933 32.600 -0.288 0.000 1.641 150 M HN 0.019 nan 8.290 nan 0.000 0.453 151 R N 1.071 121.526 120.500 -0.075 0.000 2.096 151 R HA -0.117 4.225 4.340 0.003 0.000 0.235 151 R C 1.682 177.957 176.300 -0.042 0.000 1.127 151 R CA 1.689 57.763 56.100 -0.043 0.000 0.968 151 R CB -0.154 30.127 30.300 -0.032 0.000 0.861 151 R HN 0.792 nan 8.270 nan 0.000 0.440 152 T N 0.821 115.333 114.554 -0.069 0.000 2.869 152 T HA -0.119 4.233 4.350 0.003 0.000 0.270 152 T C 1.088 175.757 174.700 -0.051 0.000 1.082 152 T CA 1.178 63.239 62.100 -0.065 0.000 1.123 152 T CB 0.015 68.823 68.868 -0.099 0.000 0.856 152 T HN 0.308 nan 8.240 nan 0.000 0.499 153 Q N -0.886 118.878 119.800 -0.061 0.000 2.179 153 Q HA 0.354 4.696 4.340 0.003 0.000 0.213 153 Q C 1.478 177.526 176.000 0.080 0.000 0.833 153 Q CA 0.492 56.301 55.803 0.011 0.000 0.990 153 Q CB 1.056 29.767 28.738 -0.046 0.000 1.132 153 Q HN 0.550 nan 8.270 nan 0.000 0.493 154 G N 0.272 109.098 108.800 0.043 0.000 2.194 154 G HA2 -0.237 3.725 3.960 0.003 0.000 0.236 154 G HA3 -0.237 3.725 3.960 0.003 0.000 0.236 154 G C 0.558 175.486 174.900 0.046 0.000 0.987 154 G CA -0.175 44.958 45.100 0.054 0.000 0.635 154 G HN 0.573 nan 8.290 nan 0.000 0.520 155 G N -0.259 108.564 108.800 0.039 0.000 2.621 155 G HA2 0.511 4.473 3.960 0.003 0.000 0.271 155 G HA3 0.511 4.473 3.960 0.003 0.000 0.271 155 G C 0.990 175.892 174.900 0.004 0.000 1.236 155 G CA 0.161 45.277 45.100 0.027 0.000 0.958 155 G HN 0.799 nan 8.290 nan 0.000 0.512 156 R N -0.626 119.873 120.500 -0.001 0.000 2.316 156 R HA 0.217 4.558 4.340 0.003 0.000 0.202 156 R C 1.325 177.615 176.300 -0.017 0.000 1.029 156 R CA 0.538 56.633 56.100 -0.008 0.000 1.018 156 R CB -0.130 30.165 30.300 -0.008 0.000 0.888 156 R HN 1.132 nan 8.270 nan 0.000 0.471 157 G N 1.118 109.902 108.800 -0.026 0.000 2.248 157 G HA2 -0.231 3.731 3.960 0.003 0.000 0.263 157 G HA3 -0.231 3.731 3.960 0.003 0.000 0.263 157 G C -0.058 174.822 174.900 -0.033 0.000 1.082 157 G CA 0.095 45.173 45.100 -0.036 0.000 0.863 157 G HN 0.416 nan 8.290 nan 0.000 0.495 158 V N -2.284 117.611 119.914 -0.032 0.000 2.513 158 V HA 0.874 4.996 4.120 0.003 0.000 0.299 158 V C 0.481 176.554 176.094 -0.034 0.000 1.035 158 V CA -1.774 60.509 62.300 -0.029 0.000 0.889 158 V CB 2.002 33.811 31.823 -0.023 0.000 0.988 158 V HN 0.793 nan 8.190 nan 0.000 0.440 159 L N 5.748 126.952 121.223 -0.032 0.000 2.367 159 L HA 0.340 4.682 4.340 0.003 0.000 0.275 159 L C 1.369 178.223 176.870 -0.027 0.000 1.129 159 L CA 0.182 55.003 54.840 -0.032 0.000 0.839 159 L CB 1.008 43.050 42.059 -0.028 0.000 1.133 159 L HN 0.813 nan 8.230 nan 0.000 0.453 160 M N 3.554 123.138 119.600 -0.027 0.000 2.204 160 M HA -0.208 4.274 4.480 0.003 0.000 0.255 160 M C 1.532 177.817 176.300 -0.025 0.000 1.073 160 M CA 2.338 57.622 55.300 -0.026 0.000 1.084 160 M CB -1.587 30.998 32.600 -0.025 0.000 1.289 160 M HN 0.854 nan 8.290 nan 0.000 0.419 161 G N -1.542 107.245 108.800 -0.022 0.000 3.088 161 G HA2 0.395 4.357 3.960 0.003 0.000 0.217 161 G HA3 0.395 4.357 3.960 0.003 0.000 0.217 161 G C 0.867 175.757 174.900 -0.016 0.000 1.159 161 G CA 0.576 45.664 45.100 -0.020 0.000 0.760 161 G HN 0.834 nan 8.290 nan 0.000 0.550 162 G N -0.687 108.103 108.800 -0.016 0.000 2.633 162 G HA2 0.067 4.029 3.960 0.003 0.000 0.263 162 G HA3 0.067 4.029 3.960 0.003 0.000 0.263 162 G C 0.072 174.965 174.900 -0.012 0.000 1.310 162 G CA 0.762 45.854 45.100 -0.014 0.000 0.914 162 G HN 1.533 nan 8.290 nan 0.000 0.569 163 V N -4.275 115.634 119.914 -0.010 0.000 3.159 163 V HA 0.822 4.943 4.120 0.003 0.000 0.308 163 V C -2.624 173.467 176.094 -0.006 0.000 1.190 163 V CA -1.921 60.374 62.300 -0.008 0.000 1.037 163 V CB 1.668 33.486 31.823 -0.009 0.000 1.060 163 V HN 0.827 nan 8.190 nan 0.000 0.437 164 P HA 0.340 nan 4.420 nan 0.000 0.261 164 P C 0.955 178.254 177.300 -0.003 0.000 1.183 164 P CA 1.963 65.061 63.100 -0.002 0.000 0.761 164 P CB 0.492 32.191 31.700 -0.002 0.000 0.785 165 G N 1.165 109.964 108.800 -0.002 0.000 2.213 165 G HA2 -0.177 3.785 3.960 0.003 0.000 0.236 165 G HA3 -0.177 3.785 3.960 0.003 0.000 0.236 165 G C -0.100 174.799 174.900 -0.003 0.000 0.991 165 G CA -0.073 45.026 45.100 -0.002 0.000 0.629 165 G HN 0.565 nan 8.290 nan 0.000 0.517 166 V N 1.697 121.608 119.914 -0.004 0.000 2.656 166 V HA 0.551 4.673 4.120 0.003 0.000 0.307 166 V C 0.402 176.492 176.094 -0.006 0.000 1.051 166 V CA -0.562 61.734 62.300 -0.006 0.000 0.893 166 V CB 1.829 33.647 31.823 -0.008 0.000 0.999 166 V HN 0.616 nan 8.190 nan 0.000 0.426 167 E N 5.355 125.552 120.200 -0.006 0.000 2.413 167 E HA 0.326 4.678 4.350 0.003 0.000 0.263 167 E C -2.502 174.093 176.600 -0.008 0.000 1.015 167 E CA -1.171 55.226 56.400 -0.005 0.000 0.916 167 E CB 0.395 30.092 29.700 -0.005 0.000 0.947 167 E HN 0.434 nan 8.360 nan 0.000 0.440 168 P HA 0.163 nan 4.420 nan 0.000 0.282 168 P C -0.885 176.407 177.300 -0.014 0.000 1.287 168 P CA -0.617 62.476 63.100 -0.012 0.000 0.792 168 P CB 0.511 32.204 31.700 -0.012 0.000 1.163 169 A N 0.170 122.979 122.820 -0.019 0.000 2.445 169 A HA 0.136 4.458 4.320 0.003 0.000 0.242 169 A C 0.252 177.825 177.584 -0.019 0.000 1.075 169 A CA 0.096 52.121 52.037 -0.021 0.000 0.777 169 A CB -0.500 18.485 19.000 -0.026 0.000 1.013 169 A HN 0.539 nan 8.150 nan 0.000 0.493 170 D N 1.809 122.197 120.400 -0.020 0.000 2.329 170 D HA 0.425 5.067 4.640 0.003 0.000 0.232 170 D C -1.143 175.141 176.300 -0.026 0.000 1.088 170 D CA 0.036 54.026 54.000 -0.017 0.000 0.835 170 D CB 1.191 41.982 40.800 -0.016 0.000 1.078 170 D HN 0.132 nan 8.370 nan 0.000 0.495 171 V N 4.425 124.323 119.914 -0.027 0.000 2.417 171 V HA 0.286 4.408 4.120 0.003 0.000 0.291 171 V C 0.175 176.250 176.094 -0.031 0.000 1.024 171 V CA -0.857 61.420 62.300 -0.038 0.000 0.861 171 V CB 1.761 33.554 31.823 -0.050 0.000 0.985 171 V HN 0.424 nan 8.190 nan 0.000 0.436 172 V N 6.298 126.192 119.914 -0.033 0.000 2.459 172 V HA 0.760 4.882 4.120 0.003 0.000 0.295 172 V C -0.711 175.373 176.094 -0.016 0.000 1.029 172 V CA -0.256 62.030 62.300 -0.023 0.000 0.874 172 V CB 1.933 33.743 31.823 -0.021 0.000 0.985 172 V HN 0.555 nan 8.190 nan 0.000 0.438 173 V N 7.706 127.613 119.914 -0.011 0.000 2.384 173 V HA 0.512 4.633 4.120 0.003 0.000 0.287 173 V C 0.020 176.120 176.094 0.011 0.000 1.020 173 V CA -0.401 61.897 62.300 -0.003 0.000 0.850 173 V CB 1.518 33.329 31.823 -0.020 0.000 0.987 173 V HN 0.833 nan 8.190 nan 0.000 0.436 174 I N 4.542 125.127 120.570 0.025 0.000 2.307 174 I HA 0.735 4.907 4.170 0.003 0.000 0.289 174 I C 0.687 176.809 176.117 0.009 0.000 1.021 174 I CA -0.119 61.194 61.300 0.022 0.000 1.224 174 I CB 1.235 39.266 38.000 0.051 0.000 1.376 174 I HN 0.857 nan 8.210 nan 0.000 0.470 175 G N 4.399 113.204 108.800 0.008 0.000 3.363 175 G HA2 0.141 4.103 3.960 0.003 0.000 0.685 175 G HA3 0.141 4.103 3.960 0.003 0.000 0.685 175 G C -0.345 174.577 174.900 0.037 0.000 1.199 175 G CA -0.354 44.755 45.100 0.014 0.000 0.946 175 G HN 0.901 nan 8.290 nan 0.000 0.558 176 A N 1.631 124.482 122.820 0.051 0.000 2.708 176 A HA 0.776 5.098 4.320 0.003 0.000 0.293 176 A C 1.416 179.060 177.584 0.099 0.000 1.303 176 A CA 1.161 53.250 52.037 0.086 0.000 0.949 176 A CB -0.179 18.874 19.000 0.088 0.000 1.121 176 A HN 2.034 nan 8.150 nan 0.000 0.542 177 G N -0.919 107.931 108.800 0.084 0.000 2.531 177 G HA2 0.341 4.303 3.960 0.003 0.000 0.253 177 G HA3 0.341 4.303 3.960 0.003 0.000 0.253 177 G C 1.018 175.993 174.900 0.124 0.000 1.439 177 G CA 0.695 45.843 45.100 0.081 0.000 1.056 177 G HN 0.160 nan 8.290 nan 0.000 0.555 178 T N 0.895 115.514 114.554 0.108 0.000 2.635 178 T HA -0.150 4.202 4.350 0.003 0.000 0.267 178 T C 2.726 177.523 174.700 0.161 0.000 1.040 178 T CA 2.205 64.395 62.100 0.150 0.000 1.156 178 T CB -0.515 68.416 68.868 0.106 0.000 0.863 178 T HN 0.570 nan 8.240 nan 0.000 0.430 179 A N 1.285 124.160 122.820 0.092 0.000 1.898 179 A HA 0.198 4.520 4.320 0.003 0.000 0.216 179 A C 2.659 180.270 177.584 0.046 0.000 1.181 179 A CA 1.754 53.823 52.037 0.054 0.000 0.620 179 A CB -1.351 17.660 19.000 0.018 0.000 0.819 179 A HN 0.512 nan 8.150 nan 0.000 0.442 180 G N -1.330 107.506 108.800 0.060 0.000 2.421 180 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 180 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 180 G C 1.561 176.501 174.900 0.067 0.000 1.171 180 G CA 1.322 46.450 45.100 0.048 0.000 0.775 180 G HN 0.642 nan 8.290 nan 0.000 0.543 181 Y N 1.987 122.308 120.300 0.036 0.000 2.165 181 Y HA -0.157 4.395 4.550 0.003 0.000 0.286 181 Y C 2.487 178.428 175.900 0.069 0.000 1.155 181 Y CA 2.218 60.360 58.100 0.070 0.000 1.164 181 Y CB -0.570 37.948 38.460 0.096 0.000 0.978 181 Y HN 0.258 nan 8.280 nan 0.000 0.513 182 N N 0.212 118.795 118.700 -0.197 0.000 2.188 182 N HA -0.106 4.636 4.740 0.003 0.000 0.184 182 N C 2.006 177.398 175.510 -0.197 0.000 1.018 182 N CA 1.377 54.265 53.050 -0.270 0.000 0.858 182 N CB -0.425 38.033 38.487 -0.048 0.000 0.989 182 N HN 0.516 nan 8.380 nan 0.000 0.426 183 A N 0.755 123.503 122.820 -0.120 0.000 1.902 183 A HA 0.001 4.323 4.320 0.003 0.000 0.217 183 A C 2.262 179.759 177.584 -0.145 0.000 1.181 183 A CA 1.740 53.714 52.037 -0.105 0.000 0.623 183 A CB -0.985 17.974 19.000 -0.068 0.000 0.818 183 A HN 0.330 nan 8.150 nan 0.000 0.443 184 A N -0.246 122.469 122.820 -0.175 0.000 1.902 184 A HA -0.154 4.168 4.320 0.003 0.000 0.217 184 A C 2.248 179.634 177.584 -0.330 0.000 1.181 184 A CA 1.770 53.669 52.037 -0.230 0.000 0.623 184 A CB -0.496 18.373 19.000 -0.218 0.000 0.818 184 A HN 0.578 nan 8.150 nan 0.000 0.443 185 R N -0.449 119.831 120.500 -0.366 0.000 2.073 185 R HA -0.116 4.226 4.340 0.003 0.000 0.234 185 R C 1.781 177.975 176.300 -0.176 0.000 1.134 185 R CA 1.836 57.757 56.100 -0.299 0.000 0.952 185 R CB -0.287 29.848 30.300 -0.275 0.000 0.850 185 R HN 0.418 nan 8.270 nan 0.000 0.433 186 I N 1.109 121.588 120.570 -0.151 0.000 2.286 186 I HA -0.117 4.055 4.170 0.003 0.000 0.245 186 I C 2.562 178.622 176.117 -0.095 0.000 1.104 186 I CA 1.347 62.590 61.300 -0.095 0.000 1.397 186 I CB -1.634 36.321 38.000 -0.074 0.000 1.072 186 I HN 0.285 nan 8.210 nan 0.000 0.417 187 A N 1.115 123.865 122.820 -0.117 0.000 1.908 187 A HA -0.293 4.029 4.320 0.003 0.000 0.218 187 A C 2.202 179.718 177.584 -0.113 0.000 1.181 187 A CA 2.382 54.357 52.037 -0.104 0.000 0.627 187 A CB -1.135 17.800 19.000 -0.108 0.000 0.818 187 A HN 0.507 nan 8.150 nan 0.000 0.445 188 N N -0.253 118.347 118.700 -0.166 0.000 2.120 188 N HA -0.055 4.687 4.740 0.003 0.000 0.188 188 N C 1.738 177.187 175.510 -0.101 0.000 1.024 188 N CA 1.877 54.823 53.050 -0.174 0.000 0.852 188 N CB -0.560 37.740 38.487 -0.311 0.000 1.003 188 N HN 0.302 nan 8.380 nan 0.000 0.424 189 G N -0.123 108.631 108.800 -0.076 0.000 2.448 189 G HA2 -0.187 3.775 3.960 0.003 0.000 0.219 189 G HA3 -0.187 3.775 3.960 0.003 0.000 0.219 189 G C 1.240 176.123 174.900 -0.029 0.000 1.127 189 G CA 0.571 45.653 45.100 -0.030 0.000 0.766 189 G HN 0.355 nan 8.290 nan 0.000 0.552 190 M N 0.304 119.880 119.600 -0.040 0.000 2.561 190 M HA 0.239 4.721 4.480 0.003 0.000 0.238 190 M C 1.789 178.070 176.300 -0.031 0.000 1.131 190 M CA 0.648 55.930 55.300 -0.031 0.000 1.046 190 M CB 0.497 33.078 32.600 -0.031 0.000 1.532 190 M HN 0.338 nan 8.290 nan 0.000 0.497 191 G N 0.630 109.408 108.800 -0.037 0.000 2.175 191 G HA2 -0.207 3.755 3.960 0.003 0.000 0.244 191 G HA3 -0.207 3.755 3.960 0.003 0.000 0.244 191 G C 0.208 175.085 174.900 -0.037 0.000 0.982 191 G CA 0.020 45.101 45.100 -0.033 0.000 0.641 191 G HN 0.670 nan 8.290 nan 0.000 0.527 192 A N 0.120 122.911 122.820 -0.049 0.000 2.386 192 A HA 0.708 5.030 4.320 0.003 0.000 0.248 192 A C 0.898 178.451 177.584 -0.053 0.000 1.082 192 A CA 1.158 53.167 52.037 -0.046 0.000 0.789 192 A CB 0.461 19.430 19.000 -0.052 0.000 1.025 192 A HN 1.740 nan 8.150 nan 0.000 0.490 193 T N 0.636 115.174 114.554 -0.028 0.000 2.743 193 T HA 0.504 4.856 4.350 0.003 0.000 0.293 193 T C -0.555 174.137 174.700 -0.013 0.000 0.945 193 T CA -0.444 61.651 62.100 -0.009 0.000 1.030 193 T CB -0.157 68.744 68.868 0.055 0.000 0.912 193 T HN 0.579 nan 8.240 nan 0.000 0.483 194 V N 5.399 125.276 119.914 -0.062 0.000 2.448 194 V HA 0.519 4.641 4.120 0.003 0.000 0.295 194 V C 0.309 176.387 176.094 -0.027 0.000 1.025 194 V CA -0.781 61.472 62.300 -0.078 0.000 0.859 194 V CB 1.949 33.670 31.823 -0.169 0.000 0.988 194 V HN 1.066 nan 8.190 nan 0.000 0.431 195 T N 4.234 118.800 114.554 0.019 0.000 2.807 195 T HA 0.582 4.934 4.350 0.003 0.000 0.279 195 T C -0.523 174.188 174.700 0.019 0.000 0.993 195 T CA -0.400 61.736 62.100 0.060 0.000 0.970 195 T CB 1.700 70.611 68.868 0.072 0.000 0.950 195 T HN 0.698 nan 8.240 nan 0.000 0.441 196 V N 4.254 124.185 119.914 0.028 0.000 2.555 196 V HA 0.836 4.958 4.120 0.003 0.000 0.302 196 V C -1.510 174.605 176.094 0.034 0.000 1.038 196 V CA -0.883 61.430 62.300 0.022 0.000 0.887 196 V CB 1.248 33.082 31.823 0.018 0.000 0.991 196 V HN 0.714 nan 8.190 nan 0.000 0.434 197 L N 5.541 126.774 121.223 0.017 0.000 2.334 197 L HA 0.804 5.146 4.340 0.003 0.000 0.276 197 L C -0.252 176.608 176.870 -0.017 0.000 1.014 197 L CA 0.067 54.904 54.840 -0.004 0.000 0.815 197 L CB 1.735 43.778 42.059 -0.026 0.000 1.268 197 L HN 0.845 nan 8.230 nan 0.000 0.428 198 D N 0.466 120.839 120.400 -0.044 0.000 2.623 198 D HA 0.320 4.962 4.640 0.003 0.000 0.241 198 D C 0.301 176.517 176.300 -0.140 0.000 1.241 198 D CA -0.426 53.543 54.000 -0.051 0.000 0.788 198 D CB 2.018 42.829 40.800 0.017 0.000 1.413 198 D HN 0.463 nan 8.370 nan 0.000 0.429 199 I N -0.623 119.874 120.570 -0.122 0.000 3.226 199 I HA 0.232 4.403 4.170 0.003 0.000 0.277 199 I C 0.541 176.739 176.117 0.136 0.000 1.243 199 I CA -0.009 61.220 61.300 -0.117 0.000 1.459 199 I CB -0.148 37.813 38.000 -0.065 0.000 1.093 199 I HN 0.067 nan 8.210 nan 0.000 0.453 200 N N 1.871 120.628 118.700 0.095 0.000 2.437 200 N HA 0.334 5.076 4.740 0.003 0.000 0.243 200 N C 0.924 176.514 175.510 0.134 0.000 1.041 200 N CA -0.265 52.853 53.050 0.114 0.000 0.940 200 N CB 0.721 39.251 38.487 0.072 0.000 1.133 200 N HN 0.181 nan 8.380 nan 0.000 0.506 201 I N 2.017 122.685 120.570 0.164 0.000 2.361 201 I HA -0.234 3.938 4.170 0.003 0.000 0.251 201 I C 1.296 177.468 176.117 0.091 0.000 1.133 201 I CA 0.793 62.178 61.300 0.142 0.000 1.413 201 I CB -0.081 37.982 38.000 0.105 0.000 1.073 201 I HN 0.617 nan 8.210 nan 0.000 0.424 202 D N 1.018 121.460 120.400 0.071 0.000 2.178 202 D HA -0.161 4.481 4.640 0.003 0.000 0.202 202 D C 2.141 178.471 176.300 0.050 0.000 0.974 202 D CA 1.155 55.186 54.000 0.051 0.000 0.841 202 D CB -0.041 40.781 40.800 0.038 0.000 0.953 202 D HN 0.260 nan 8.370 nan 0.000 0.478 203 K N 0.311 120.745 120.400 0.058 0.000 2.097 203 K HA -0.009 4.313 4.320 0.003 0.000 0.205 203 K C 2.244 178.890 176.600 0.077 0.000 1.050 203 K CA 0.404 56.725 56.287 0.057 0.000 0.938 203 K CB -0.052 32.483 32.500 0.058 0.000 0.718 203 K HN 0.088 nan 8.250 nan 0.000 0.442 204 L N 0.059 121.335 121.223 0.089 0.000 2.046 204 L HA -0.193 4.149 4.340 0.003 0.000 0.208 204 L C 2.502 179.429 176.870 0.094 0.000 1.077 204 L CA 1.272 56.172 54.840 0.101 0.000 0.747 204 L CB -0.363 41.766 42.059 0.117 0.000 0.896 204 L HN 0.167 nan 8.230 nan 0.000 0.432 205 R N -0.191 120.354 120.500 0.076 0.000 2.091 205 R HA -0.201 4.141 4.340 0.003 0.000 0.238 205 R C 2.390 178.724 176.300 0.057 0.000 1.136 205 R CA 1.626 57.763 56.100 0.062 0.000 0.959 205 R CB -0.169 30.159 30.300 0.045 0.000 0.856 205 R HN 0.456 nan 8.270 nan 0.000 0.437 206 Q N -0.123 119.706 119.800 0.047 0.000 2.084 206 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 206 Q C 1.983 178.021 176.000 0.063 0.000 0.978 206 Q CA 1.124 56.942 55.803 0.025 0.000 0.844 206 Q CB -0.042 28.689 28.738 -0.011 0.000 0.898 206 Q HN 0.161 nan 8.270 nan 0.000 0.426 207 L N 0.736 122.035 121.223 0.126 0.000 2.156 207 L HA -0.149 4.193 4.340 0.003 0.000 0.208 207 L C 1.675 178.702 176.870 0.263 0.000 1.095 207 L CA 1.789 56.781 54.840 0.253 0.000 0.770 207 L CB -0.333 41.873 42.059 0.245 0.000 0.914 207 L HN 0.181 nan 8.230 nan 0.000 0.439 208 D N -1.182 119.315 120.400 0.162 0.000 2.178 208 D HA -0.128 4.514 4.640 0.003 0.000 0.202 208 D C 2.099 178.469 176.300 0.115 0.000 0.974 208 D CA 1.144 55.228 54.000 0.139 0.000 0.841 208 D CB 0.225 41.087 40.800 0.102 0.000 0.953 208 D HN 0.332 nan 8.370 nan 0.000 0.478 209 A N 0.244 123.111 122.820 0.077 0.000 1.874 209 A HA -0.069 4.253 4.320 0.003 0.000 0.214 209 A C 2.143 179.724 177.584 -0.004 0.000 1.189 209 A CA 1.412 53.468 52.037 0.032 0.000 0.615 209 A CB -0.772 18.233 19.000 0.008 0.000 0.830 209 A HN 0.347 nan 8.150 nan 0.000 0.443 210 E N -1.178 118.997 120.200 -0.041 0.000 2.118 210 E HA -0.168 4.184 4.350 0.003 0.000 0.195 210 E C 0.480 176.857 176.600 -0.372 0.000 0.992 210 E CA 1.246 57.500 56.400 -0.243 0.000 0.804 210 E CB -0.161 29.323 29.700 -0.360 0.000 0.741 210 E HN 0.615 nan 8.360 nan 0.000 0.458 211 F N -0.525 119.450 119.950 0.042 0.000 2.708 211 F HA 0.252 4.780 4.527 0.003 0.000 0.300 211 F C 1.057 176.862 175.800 0.008 0.000 1.118 211 F CA -0.558 57.455 58.000 0.023 0.000 1.307 211 F CB -0.114 38.891 39.000 0.010 0.000 0.986 211 F HN 0.098 nan 8.300 nan 0.000 0.522 212 C N 0.745 120.119 119.300 0.124 0.000 0.169 212 C HA -0.335 4.127 4.460 0.003 0.000 0.017 212 C C 2.773 177.826 174.990 0.106 0.000 0.171 212 C CA 1.212 60.285 59.018 0.091 0.000 0.499 212 C CB -1.119 26.660 27.740 0.064 0.000 3.212 212 C HN 0.694 nan 8.230 nan 0.000 1.118 213 G N -0.264 108.586 108.800 0.083 0.000 2.920 213 G HA2 0.014 3.976 3.960 0.003 0.000 0.208 213 G HA3 0.014 3.976 3.960 0.003 0.000 0.208 213 G C 1.341 176.246 174.900 0.008 0.000 1.159 213 G CA 0.973 46.118 45.100 0.076 0.000 0.784 213 G HN 0.807 nan 8.290 nan 0.000 0.535 214 R N -0.328 120.176 120.500 0.007 0.000 2.075 214 R HA 0.107 4.449 4.340 0.003 0.000 0.232 214 R C 0.506 176.598 176.300 -0.347 0.000 1.126 214 R CA 0.523 56.555 56.100 -0.114 0.000 0.963 214 R CB -0.168 30.121 30.300 -0.019 0.000 0.858 214 R HN 0.276 nan 8.270 nan 0.000 0.435 215 I N 2.329 122.732 120.570 -0.278 0.000 2.337 215 I HA 0.066 4.238 4.170 0.003 0.000 0.291 215 I C -0.213 175.762 176.117 -0.236 0.000 1.046 215 I CA -0.557 60.528 61.300 -0.358 0.000 1.324 215 I CB 0.979 38.733 38.000 -0.409 0.000 1.409 215 I HN 0.197 nan 8.210 nan 0.000 0.494 216 H N 4.403 123.460 119.070 -0.022 0.000 2.732 216 H HA 0.217 4.775 4.556 0.003 0.000 0.351 216 H C 0.202 175.540 175.328 0.018 0.000 1.090 216 H CA -0.166 55.886 56.048 0.007 0.000 1.431 216 H CB 0.721 30.483 29.762 0.000 0.000 1.447 216 H HN 0.519 nan 8.280 nan 0.000 0.582 217 T N 0.894 115.549 114.554 0.168 0.000 2.841 217 T HA 0.643 4.994 4.350 0.003 0.000 0.283 217 T C 0.047 174.819 174.700 0.119 0.000 1.000 217 T CA -1.146 61.028 62.100 0.122 0.000 0.977 217 T CB 2.257 71.194 68.868 0.116 0.000 0.979 217 T HN 0.381 nan 8.240 nan 0.000 0.446 218 R N 1.277 121.839 120.500 0.104 0.000 2.575 218 R HA 0.479 4.821 4.340 0.003 0.000 0.293 218 R C -1.695 174.680 176.300 0.126 0.000 0.983 218 R CA -1.065 55.100 56.100 0.110 0.000 0.887 218 R CB 1.000 31.343 30.300 0.072 0.000 1.184 218 R HN 0.783 nan 8.270 nan 0.000 0.445 219 Y N 2.204 122.536 120.300 0.054 0.000 2.526 219 Y HA 0.078 4.630 4.550 0.002 0.000 0.330 219 Y C 0.439 176.372 175.900 0.054 0.000 1.156 219 Y CA 0.690 58.821 58.100 0.052 0.000 1.419 219 Y CB 0.974 39.464 38.460 0.050 0.000 1.250 219 Y HN 0.569 nan 8.280 nan 0.000 0.540 220 S N 5.314 120.613 115.700 -0.668 0.000 4.120 220 S HA 0.157 4.628 4.470 0.003 0.000 0.215 220 S C -0.301 174.066 174.600 -0.388 0.000 1.347 220 S CA -0.181 57.775 58.200 -0.407 0.000 0.889 220 S CB -1.431 61.593 63.200 -0.294 0.000 1.585 220 S HN 0.717 nan 8.310 nan 0.000 0.447 221 S N 2.080 117.692 115.700 -0.146 0.000 2.687 221 S HA 0.711 5.183 4.470 0.003 0.000 0.283 221 S C 1.496 176.127 174.600 0.052 0.000 1.170 221 S CA -0.384 57.835 58.200 0.031 0.000 1.008 221 S CB 1.374 64.702 63.200 0.212 0.000 1.026 221 S HN 0.512 nan 8.310 nan 0.000 0.541 222 A N 0.786 123.650 122.820 0.074 0.000 1.908 222 A HA -0.088 4.234 4.320 0.003 0.000 0.218 222 A C 1.899 179.532 177.584 0.082 0.000 1.181 222 A CA 1.878 53.955 52.037 0.066 0.000 0.627 222 A CB -1.519 17.522 19.000 0.069 0.000 0.818 222 A HN 1.052 nan 8.150 nan 0.000 0.445 223 Y N 0.712 121.022 120.300 0.017 0.000 2.097 223 Y HA -0.212 4.340 4.550 0.003 0.000 0.282 223 Y C 2.359 178.265 175.900 0.010 0.000 1.152 223 Y CA 2.258 60.366 58.100 0.013 0.000 1.136 223 Y CB -0.088 38.385 38.460 0.021 0.000 0.975 223 Y HN 0.321 nan 8.280 nan 0.000 0.498 224 E N 0.017 120.251 120.200 0.056 0.000 2.110 224 E HA -0.178 4.174 4.350 0.003 0.000 0.193 224 E C 2.179 178.728 176.600 -0.085 0.000 0.988 224 E CA 0.975 57.362 56.400 -0.023 0.000 0.804 224 E CB -0.626 29.134 29.700 0.101 0.000 0.745 224 E HN 0.429 nan 8.360 nan 0.000 0.458 225 L N 1.886 123.076 121.223 -0.055 0.000 2.017 225 L HA -0.149 4.192 4.340 0.003 0.000 0.208 225 L C 1.949 178.770 176.870 -0.081 0.000 1.073 225 L CA 1.829 56.637 54.840 -0.053 0.000 0.745 225 L CB -0.810 41.234 42.059 -0.026 0.000 0.894 225 L HN 0.055 nan 8.230 nan 0.000 0.432 226 E N -0.675 119.460 120.200 -0.108 0.000 2.038 226 E HA -0.204 4.148 4.350 0.003 0.000 0.195 226 E C 2.034 178.529 176.600 -0.175 0.000 1.000 226 E CA 1.106 57.428 56.400 -0.130 0.000 0.803 226 E CB -0.537 29.076 29.700 -0.144 0.000 0.750 226 E HN 0.663 nan 8.360 nan 0.000 0.448 227 G N 1.199 109.831 108.800 -0.279 0.000 2.513 227 G HA2 -0.329 3.633 3.960 0.003 0.000 0.219 227 G HA3 -0.329 3.633 3.960 0.003 0.000 0.219 227 G C 1.667 176.477 174.900 -0.149 0.000 1.160 227 G CA 1.260 46.203 45.100 -0.261 0.000 0.767 227 G HN 0.378 nan 8.290 nan 0.000 0.571 228 A N -0.328 122.420 122.820 -0.119 0.000 1.897 228 A HA 0.214 4.536 4.320 0.003 0.000 0.215 228 A C 2.576 180.119 177.584 -0.068 0.000 1.181 228 A CA 1.643 53.634 52.037 -0.076 0.000 0.620 228 A CB -0.433 18.535 19.000 -0.053 0.000 0.821 228 A HN 0.265 nan 8.150 nan 0.000 0.443 229 V N -0.135 119.734 119.914 -0.074 0.000 2.548 229 V HA -0.189 3.933 4.120 0.003 0.000 0.249 229 V C 2.459 178.512 176.094 -0.068 0.000 1.055 229 V CA 2.237 64.492 62.300 -0.076 0.000 1.065 229 V CB -0.553 31.222 31.823 -0.080 0.000 0.681 229 V HN 0.537 nan 8.190 nan 0.000 0.462 230 K N 0.239 120.600 120.400 -0.066 0.000 2.103 230 K HA -0.124 4.198 4.320 0.003 0.000 0.207 230 K C 2.187 178.762 176.600 -0.042 0.000 1.048 230 K CA 1.467 57.725 56.287 -0.048 0.000 0.930 230 K CB -0.132 32.330 32.500 -0.065 0.000 0.716 230 K HN 0.342 nan 8.250 nan 0.000 0.444 231 R N -0.418 120.052 120.500 -0.051 0.000 2.297 231 R HA 0.224 4.566 4.340 0.003 0.000 0.197 231 R C -0.012 176.265 176.300 -0.038 0.000 0.943 231 R CA 0.088 56.163 56.100 -0.041 0.000 1.038 231 R CB 0.526 30.800 30.300 -0.044 0.000 0.957 231 R HN 0.058 nan 8.270 nan 0.000 0.484 232 A N 0.964 123.757 122.820 -0.045 0.000 2.340 232 A HA 0.108 4.430 4.320 0.003 0.000 0.268 232 A C 0.157 177.714 177.584 -0.045 0.000 1.100 232 A CA -0.490 51.519 52.037 -0.046 0.000 0.803 232 A CB 0.509 19.474 19.000 -0.059 0.000 1.043 232 A HN 0.074 nan 8.150 nan 0.000 0.488 233 D N 0.349 120.725 120.400 -0.040 0.000 2.240 233 D HA 0.071 4.713 4.640 0.003 0.000 0.206 233 D C 0.100 176.372 176.300 -0.047 0.000 0.963 233 D CA 0.922 54.900 54.000 -0.037 0.000 0.863 233 D CB 0.309 41.092 40.800 -0.029 0.000 0.973 233 D HN 0.349 nan 8.370 nan 0.000 0.501 234 L N 1.443 122.634 121.223 -0.054 0.000 2.439 234 L HA 0.335 4.677 4.340 0.003 0.000 0.270 234 L C -1.584 175.242 176.870 -0.073 0.000 0.972 234 L CA -0.514 54.289 54.840 -0.063 0.000 0.836 234 L CB 2.464 44.494 42.059 -0.049 0.000 1.255 234 L HN -0.343 nan 8.230 nan 0.000 0.404 235 V N 5.885 125.739 119.914 -0.100 0.000 2.448 235 V HA 0.498 4.620 4.120 0.003 0.000 0.295 235 V C -0.029 176.065 176.094 -0.001 0.000 1.025 235 V CA -0.413 61.837 62.300 -0.083 0.000 0.859 235 V CB 2.070 33.778 31.823 -0.191 0.000 0.988 235 V HN 0.530 nan 8.190 nan 0.000 0.431 236 I N 3.911 124.508 120.570 0.045 0.000 2.382 236 I HA 0.512 4.684 4.170 0.003 0.000 0.286 236 I C 0.745 176.922 176.117 0.101 0.000 1.002 236 I CA -0.361 60.979 61.300 0.067 0.000 1.135 236 I CB 1.795 39.790 38.000 -0.007 0.000 1.288 236 I HN 0.728 nan 8.210 nan 0.000 0.448 237 G N 4.423 113.282 108.800 0.097 0.000 2.327 237 G HA2 0.559 4.521 3.960 0.003 0.000 0.302 237 G HA3 0.559 4.521 3.960 0.003 0.000 0.302 237 G C 0.075 174.896 174.900 -0.133 0.000 1.113 237 G CA -0.256 44.792 45.100 -0.087 0.000 0.921 237 G HN 0.784 nan 8.290 nan 0.000 0.425 238 A N 3.379 126.155 122.820 -0.074 0.000 2.806 238 A HA 0.559 4.880 4.320 0.003 0.000 0.266 238 A C -0.110 177.451 177.584 -0.038 0.000 0.926 238 A CA -0.211 51.793 52.037 -0.055 0.000 1.068 238 A CB 0.470 19.458 19.000 -0.020 0.000 1.189 238 A HN 0.620 nan 8.150 nan 0.000 0.481 239 V N -0.691 119.188 119.914 -0.059 0.000 2.716 239 V HA 0.681 4.803 4.120 0.003 0.000 0.304 239 V C 0.931 177.007 176.094 -0.029 0.000 1.053 239 V CA 0.684 62.962 62.300 -0.036 0.000 0.984 239 V CB 1.648 33.445 31.823 -0.043 0.000 1.021 239 V HN 0.910 nan 8.190 nan 0.000 0.467 240 L N 4.081 125.300 121.223 -0.007 0.000 3.689 240 L HA 0.462 4.804 4.340 0.003 0.000 0.344 240 L C 0.594 177.477 176.870 0.022 0.000 1.221 240 L CA 0.072 54.916 54.840 0.008 0.000 1.171 240 L CB -0.603 41.467 42.059 0.018 0.000 1.540 240 L HN 0.495 nan 8.230 nan 0.000 0.631 241 V N 1.818 121.744 119.914 0.020 0.000 3.014 241 V HA -0.133 3.989 4.120 0.003 0.000 0.287 241 V C -0.159 175.956 176.094 0.035 0.000 1.114 241 V CA 0.539 62.855 62.300 0.027 0.000 1.259 241 V CB -0.334 31.503 31.823 0.023 0.000 0.794 241 V HN 0.611 nan 8.190 nan 0.000 0.438 242 P HA -0.226 nan 4.420 nan 0.000 0.224 242 P C 1.325 178.658 177.300 0.055 0.000 1.153 242 P CA 2.210 65.339 63.100 0.049 0.000 0.947 242 P CB 0.114 31.841 31.700 0.044 0.000 0.790 243 G N -3.139 105.689 108.800 0.046 0.000 3.324 243 G HA2 0.476 4.438 3.960 0.003 0.000 0.251 243 G HA3 0.476 4.438 3.960 0.003 0.000 0.251 243 G C 0.265 175.193 174.900 0.046 0.000 1.072 243 G CA 0.484 45.613 45.100 0.047 0.000 0.787 243 G HN 0.514 nan 8.290 nan 0.000 0.537 244 A N 0.009 122.854 122.820 0.042 0.000 2.248 244 A HA 0.641 4.963 4.320 0.003 0.000 0.316 244 A C 1.330 178.934 177.584 0.033 0.000 1.101 244 A CA -0.384 51.674 52.037 0.034 0.000 0.875 244 A CB 1.008 20.024 19.000 0.027 0.000 1.207 244 A HN 0.082 nan 8.150 nan 0.000 0.504 245 K N -0.422 119.993 120.400 0.025 0.000 2.097 245 K HA 0.153 4.475 4.320 0.003 0.000 0.206 245 K C 0.271 176.875 176.600 0.007 0.000 1.049 245 K CA 1.312 57.611 56.287 0.019 0.000 0.933 245 K CB -0.280 32.230 32.500 0.016 0.000 0.717 245 K HN 1.793 nan 8.250 nan 0.000 0.442 246 A N 1.077 123.900 122.820 0.005 0.000 2.435 246 A HA -0.028 4.294 4.320 0.003 0.000 0.686 246 A C -2.749 174.832 177.584 -0.005 0.000 0.138 246 A CA -0.711 51.320 52.037 -0.010 0.000 0.025 246 A CB -1.271 17.708 19.000 -0.036 0.000 3.974 246 A HN 0.202 nan 8.150 nan 0.000 0.548 247 P HA 0.372 nan 4.420 nan 0.000 0.275 247 P C -0.729 176.583 177.300 0.020 0.000 1.228 247 P CA 0.024 63.132 63.100 0.013 0.000 0.786 247 P CB 0.649 32.357 31.700 0.013 0.000 0.927 248 K N 3.173 123.597 120.400 0.041 0.000 2.292 248 K HA 0.222 4.544 4.320 0.003 0.000 0.290 248 K C 0.848 177.499 176.600 0.086 0.000 1.083 248 K CA -0.195 56.136 56.287 0.073 0.000 0.918 248 K CB 0.517 33.067 32.500 0.083 0.000 1.089 248 K HN 0.509 nan 8.250 nan 0.000 0.473 249 L N 1.381 122.672 121.223 0.112 0.000 2.470 249 L HA 0.115 4.457 4.340 0.003 0.000 0.219 249 L C 0.304 177.252 176.870 0.130 0.000 1.071 249 L CA 0.189 55.092 54.840 0.104 0.000 0.850 249 L CB 0.620 42.733 42.059 0.091 0.000 1.040 249 L HN 0.124 nan 8.230 nan 0.000 0.475 250 V N 0.670 120.707 119.914 0.205 0.000 2.349 250 V HA 0.229 4.351 4.120 0.003 0.000 0.284 250 V C 0.220 176.414 176.094 0.167 0.000 1.014 250 V CA -0.691 61.705 62.300 0.159 0.000 0.826 250 V CB 1.337 33.227 31.823 0.112 0.000 1.009 250 V HN 0.257 nan 8.190 nan 0.000 0.431 251 S N 3.434 119.206 115.700 0.120 0.000 2.617 251 S HA 0.259 4.730 4.470 0.003 0.000 0.269 251 S C 0.978 175.659 174.600 0.135 0.000 1.292 251 S CA -0.517 57.758 58.200 0.124 0.000 1.010 251 S CB 0.929 64.185 63.200 0.094 0.000 0.944 251 S HN 0.571 nan 8.310 nan 0.000 0.536 252 N N 1.533 120.320 118.700 0.145 0.000 2.166 252 N HA -0.118 4.624 4.740 0.003 0.000 0.186 252 N C 1.984 177.558 175.510 0.107 0.000 1.019 252 N CA 1.497 54.650 53.050 0.171 0.000 0.856 252 N CB -0.823 37.767 38.487 0.172 0.000 0.993 252 N HN 0.781 nan 8.380 nan 0.000 0.426 253 S N 0.561 116.302 115.700 0.069 0.000 2.356 253 S HA -0.056 4.415 4.470 0.003 0.000 0.223 253 S C 1.932 176.579 174.600 0.080 0.000 1.032 253 S CA 0.575 58.789 58.200 0.023 0.000 1.005 253 S CB -0.409 62.833 63.200 0.070 0.000 0.867 253 S HN 0.333 nan 8.310 nan 0.000 0.449 254 L N 1.538 122.832 121.223 0.118 0.000 2.012 254 L HA -0.074 4.268 4.340 0.003 0.000 0.210 254 L C 2.736 179.654 176.870 0.080 0.000 1.073 254 L CA 2.242 57.160 54.840 0.130 0.000 0.748 254 L CB -0.704 41.393 42.059 0.064 0.000 0.891 254 L HN 0.495 nan 8.230 nan 0.000 0.431 255 V N -0.428 119.520 119.914 0.056 0.000 2.469 255 V HA -0.241 3.881 4.120 0.003 0.000 0.251 255 V C 2.456 178.538 176.094 -0.020 0.000 1.064 255 V CA 1.776 64.110 62.300 0.056 0.000 1.066 255 V CB -0.698 31.226 31.823 0.170 0.000 0.667 255 V HN 0.464 nan 8.190 nan 0.000 0.461 256 A N -0.838 121.856 122.820 -0.210 0.000 2.070 256 A HA -0.183 4.139 4.320 0.003 0.000 0.220 256 A C 1.881 179.203 177.584 -0.438 0.000 1.159 256 A CA 1.680 53.415 52.037 -0.504 0.000 0.656 256 A CB -0.807 17.667 19.000 -0.877 0.000 0.800 256 A HN 0.852 nan 8.150 nan 0.000 0.453 257 H N -1.504 117.510 119.070 -0.095 0.000 2.520 257 H HA 0.309 4.867 4.556 0.003 0.000 0.284 257 H C 0.161 175.459 175.328 -0.051 0.000 1.037 257 H CA -0.082 55.926 56.048 -0.067 0.000 1.168 257 H CB -0.114 29.611 29.762 -0.061 0.000 1.497 257 H HN 0.457 nan 8.280 nan 0.000 0.547 258 M N 1.096 120.711 119.600 0.025 0.000 2.291 258 M HA 0.180 4.662 4.480 0.003 0.000 0.324 258 M C 0.523 176.824 176.300 0.002 0.000 1.148 258 M CA -0.388 54.917 55.300 0.008 0.000 1.104 258 M CB 1.448 34.044 32.600 -0.008 0.000 1.483 258 M HN -0.075 nan 8.290 nan 0.000 0.467 259 K N 1.655 122.052 120.400 -0.004 0.000 2.489 259 K HA 0.134 4.456 4.320 0.003 0.000 0.278 259 K C -2.410 174.190 176.600 0.000 0.000 1.000 259 K CA -1.223 55.062 56.287 -0.004 0.000 1.012 259 K CB -0.583 31.911 32.500 -0.010 0.000 0.903 259 K HN 0.256 nan 8.250 nan 0.000 0.485 260 P HA -0.086 nan 4.420 nan 0.000 0.264 260 P C 0.726 178.032 177.300 0.010 0.000 1.183 260 P CA 0.777 63.883 63.100 0.010 0.000 0.763 260 P CB 0.473 32.178 31.700 0.008 0.000 0.807 261 G N 1.568 110.378 108.800 0.018 0.000 2.179 261 G HA2 -0.209 3.753 3.960 0.003 0.000 0.260 261 G HA3 -0.209 3.753 3.960 0.003 0.000 0.260 261 G C 0.506 175.413 174.900 0.012 0.000 0.977 261 G CA 0.037 45.148 45.100 0.018 0.000 0.641 261 G HN 0.864 nan 8.290 nan 0.000 0.533 262 A N -0.566 122.255 122.820 0.003 0.000 2.520 262 A HA 0.574 4.896 4.320 0.003 0.000 0.235 262 A C 0.759 178.332 177.584 -0.020 0.000 1.065 262 A CA 0.856 52.882 52.037 -0.017 0.000 0.764 262 A CB 0.862 19.842 19.000 -0.033 0.000 1.002 262 A HN 1.947 nan 8.150 nan 0.000 0.502 263 V N 3.607 123.495 119.914 -0.044 0.000 2.555 263 V HA 0.694 4.816 4.120 0.003 0.000 0.302 263 V C -0.908 175.097 176.094 -0.147 0.000 1.038 263 V CA -0.893 61.371 62.300 -0.061 0.000 0.887 263 V CB 1.389 33.211 31.823 -0.002 0.000 0.991 263 V HN 0.686 nan 8.190 nan 0.000 0.434 264 L N 6.824 127.897 121.223 -0.251 0.000 2.325 264 L HA 0.596 4.938 4.340 0.003 0.000 0.281 264 L C -0.586 176.184 176.870 -0.167 0.000 1.004 264 L CA -0.679 53.925 54.840 -0.392 0.000 0.823 264 L CB 1.644 43.080 42.059 -1.039 0.000 1.236 264 L HN 0.507 nan 8.230 nan 0.000 0.415 265 V N 2.067 121.990 119.914 0.013 0.000 2.347 265 V HA 0.257 4.379 4.120 0.003 0.000 0.280 265 V C -0.150 176.003 176.094 0.098 0.000 1.021 265 V CA -0.476 61.857 62.300 0.054 0.000 0.847 265 V CB 2.014 33.801 31.823 -0.061 0.000 0.990 265 V HN 0.604 nan 8.190 nan 0.000 0.444 266 D N 4.415 124.822 120.400 0.011 0.000 2.499 266 D HA 0.360 5.002 4.640 0.003 0.000 0.225 266 D C 1.043 177.234 176.300 -0.183 0.000 1.124 266 D CA -0.216 53.607 54.000 -0.295 0.000 0.938 266 D CB 0.997 41.530 40.800 -0.445 0.000 1.014 266 D HN 0.486 nan 8.370 nan 0.000 0.517 267 I N 1.534 122.010 120.570 -0.156 0.000 2.454 267 I HA -0.172 4.000 4.170 0.003 0.000 0.254 267 I C 1.938 177.966 176.117 -0.150 0.000 1.156 267 I CA 0.570 61.801 61.300 -0.114 0.000 1.433 267 I CB 0.005 37.956 38.000 -0.082 0.000 1.082 267 I HN 0.317 nan 8.210 nan 0.000 0.432 268 A N 0.330 123.029 122.820 -0.202 0.000 2.359 268 A HA 0.075 4.397 4.320 0.003 0.000 0.240 268 A C 1.901 179.374 177.584 -0.185 0.000 1.306 268 A CA 0.109 52.036 52.037 -0.184 0.000 0.898 268 A CB -0.521 18.367 19.000 -0.186 0.000 0.956 268 A HN 0.321 nan 8.150 nan 0.000 0.497 269 I N 0.815 121.277 120.570 -0.180 0.000 2.252 269 I HA -0.103 4.069 4.170 0.003 0.000 0.245 269 I C 0.834 176.851 176.117 -0.166 0.000 1.102 269 I CA 0.788 62.003 61.300 -0.142 0.000 1.385 269 I CB -0.314 37.629 38.000 -0.094 0.000 1.064 269 I HN 0.526 nan 8.210 nan 0.000 0.414 270 D N -0.085 120.160 120.400 -0.259 0.000 2.378 270 D HA 0.016 4.658 4.640 0.003 0.000 0.238 270 D C 0.764 176.871 176.300 -0.322 0.000 1.180 270 D CA 0.092 53.824 54.000 -0.446 0.000 0.895 270 D CB 0.379 40.630 40.800 -0.915 0.000 1.192 270 D HN 0.210 nan 8.370 nan 0.000 0.438 271 Q N -0.029 119.648 119.800 -0.205 0.000 2.301 271 Q HA -0.175 4.167 4.340 0.003 0.000 0.163 271 Q C 1.214 177.190 176.000 -0.040 0.000 0.576 271 Q CA 2.875 58.652 55.803 -0.044 0.000 1.368 271 Q CB -1.696 27.022 28.738 -0.032 0.000 1.325 271 Q HN 1.391 nan 8.270 nan 0.000 0.946 272 G N -2.277 106.486 108.800 -0.062 0.000 2.380 272 G HA2 0.322 4.284 3.960 0.003 0.000 0.197 272 G HA3 0.322 4.284 3.960 0.003 0.000 0.197 272 G C 0.855 175.730 174.900 -0.042 0.000 1.001 272 G CA 0.501 45.579 45.100 -0.036 0.000 0.668 272 G HN 1.606 nan 8.290 nan 0.000 0.483 273 G N -1.554 107.193 108.800 -0.087 0.000 2.895 273 G HA2 0.235 4.196 3.960 0.003 0.000 0.686 273 G HA3 0.235 4.196 3.960 0.003 0.000 0.686 273 G C 0.975 175.787 174.900 -0.146 0.000 1.108 273 G CA 0.643 45.667 45.100 -0.127 0.000 0.761 273 G HN 2.053 nan 8.290 nan 0.000 0.611 274 C N 0.972 120.080 119.300 -0.320 0.000 2.906 274 C HA 0.706 5.168 4.460 0.003 0.000 0.274 274 C C 0.947 175.901 174.990 -0.060 0.000 1.257 274 C CA -0.963 57.924 59.018 -0.218 0.000 1.695 274 C CB -1.669 25.931 27.740 -0.233 0.000 1.958 274 C HN 0.543 nan 8.230 nan 0.000 0.619 275 F N 1.433 121.416 119.950 0.054 0.000 2.450 275 F HA 0.375 4.903 4.527 0.003 0.000 0.332 275 F C 1.709 177.610 175.800 0.169 0.000 1.093 275 F CA -0.777 57.289 58.000 0.110 0.000 1.003 275 F CB 0.956 40.026 39.000 0.116 0.000 1.151 275 F HN 0.101 nan 8.300 nan 0.000 0.474 276 E N 2.303 122.720 120.200 0.362 0.000 2.070 276 E HA -0.178 4.174 4.350 0.003 0.000 0.197 276 E C 2.060 178.811 176.600 0.252 0.000 1.004 276 E CA 1.516 58.061 56.400 0.241 0.000 0.805 276 E CB -0.186 29.623 29.700 0.181 0.000 0.744 276 E HN 0.935 nan 8.360 nan 0.000 0.451 277 G N 0.171 109.184 108.800 0.355 0.000 2.920 277 G HA2 -0.016 3.946 3.960 0.003 0.000 0.208 277 G HA3 -0.016 3.946 3.960 0.003 0.000 0.208 277 G C 0.363 175.492 174.900 0.382 0.000 1.159 277 G CA -0.086 45.150 45.100 0.226 0.000 0.784 277 G HN 0.069 nan 8.290 nan 0.000 0.535 278 S N 0.196 116.227 115.700 0.552 0.000 2.572 278 S HA 0.475 4.947 4.470 0.003 0.000 0.279 278 S C 0.315 175.088 174.600 0.289 0.000 1.341 278 S CA -0.223 58.308 58.200 0.552 0.000 1.043 278 S CB 1.055 64.462 63.200 0.344 0.000 0.887 278 S HN 0.586 nan 8.310 nan 0.000 0.516 279 R N 2.649 123.324 120.500 0.292 0.000 2.561 279 R HA 0.309 4.651 4.340 0.003 0.000 0.266 279 R C -3.457 172.902 176.300 0.097 0.000 1.091 279 R CA -1.844 54.300 56.100 0.074 0.000 0.927 279 R CB 1.403 31.617 30.300 -0.144 0.000 1.240 279 R HN 0.309 nan 8.270 nan 0.000 0.449 280 P HA 0.046 nan 4.420 nan 0.000 0.263 280 P C -0.336 176.963 177.300 -0.001 0.000 1.195 280 P CA 0.313 63.413 63.100 -0.001 0.000 0.762 280 P CB 0.902 32.583 31.700 -0.033 0.000 0.799 281 T N -0.115 114.435 114.554 -0.008 0.000 2.919 281 T HA 0.748 5.100 4.350 0.003 0.000 0.282 281 T C 0.135 174.775 174.700 -0.099 0.000 1.020 281 T CA -0.603 61.483 62.100 -0.024 0.000 0.994 281 T CB 1.356 70.229 68.868 0.009 0.000 1.180 281 T HN 0.469 nan 8.240 nan 0.000 0.566 282 T N -2.217 112.290 114.554 -0.078 0.000 2.926 282 T HA 0.442 4.794 4.350 0.003 0.000 0.289 282 T C 0.333 174.955 174.700 -0.130 0.000 1.054 282 T CA -0.888 61.155 62.100 -0.096 0.000 1.015 282 T CB 0.854 69.725 68.868 0.006 0.000 1.167 282 T HN 0.561 nan 8.240 nan 0.000 0.526 283 Y N 0.195 120.479 120.300 -0.027 0.000 2.403 283 Y HA -0.097 4.455 4.550 0.003 0.000 0.291 283 Y C 2.137 178.009 175.900 -0.047 0.000 1.143 283 Y CA 1.004 59.096 58.100 -0.013 0.000 1.257 283 Y CB -0.017 38.475 38.460 0.053 0.000 0.984 283 Y HN 0.650 nan 8.280 nan 0.000 0.550 284 D N -1.561 118.864 120.400 0.042 0.000 2.162 284 D HA -0.088 4.554 4.640 0.003 0.000 0.203 284 D C 0.315 176.325 176.300 -0.484 0.000 0.967 284 D CA 1.373 55.261 54.000 -0.187 0.000 0.840 284 D CB -0.011 40.663 40.800 -0.210 0.000 0.972 284 D HN 0.380 nan 8.370 nan 0.000 0.482 285 H N -0.511 118.578 119.070 0.032 0.000 2.429 285 H HA 0.164 4.722 4.556 0.003 0.000 0.231 285 H C -1.739 173.566 175.328 -0.038 0.000 1.416 285 H CA -1.088 54.971 56.048 0.018 0.000 1.443 285 H CB 1.734 31.507 29.762 0.019 0.000 1.591 285 H HN 0.066 nan 8.280 nan 0.000 0.507 286 P HA -0.082 nan 4.420 nan 0.000 0.222 286 P C 0.753 177.858 177.300 -0.325 0.000 1.153 286 P CA 0.866 63.770 63.100 -0.327 0.000 0.798 286 P CB 0.519 31.938 31.700 -0.468 0.000 0.796 287 T N -2.009 112.489 114.554 -0.093 0.000 2.924 287 T HA 0.665 5.017 4.350 0.003 0.000 0.291 287 T C -0.537 174.228 174.700 0.108 0.000 1.045 287 T CA -0.816 61.235 62.100 -0.083 0.000 1.015 287 T CB 1.828 70.657 68.868 -0.066 0.000 1.103 287 T HN 0.069 nan 8.240 nan 0.000 0.496 288 F N -1.216 118.755 119.950 0.035 0.000 2.685 288 F HA 0.896 5.424 4.527 0.003 0.000 0.315 288 F C -0.736 175.060 175.800 -0.008 0.000 1.126 288 F CA -1.858 56.140 58.000 -0.004 0.000 0.950 288 F CB 0.862 39.829 39.000 -0.055 0.000 1.360 288 F HN 0.873 nan 8.300 nan 0.000 0.469 289 A N 0.905 123.821 122.820 0.161 0.000 2.303 289 A HA 0.810 5.132 4.320 0.003 0.000 0.317 289 A C -1.271 176.298 177.584 -0.025 0.000 1.149 289 A CA -0.767 51.288 52.037 0.030 0.000 0.822 289 A CB 1.222 20.240 19.000 0.029 0.000 1.131 289 A HN 0.995 nan 8.150 nan 0.000 0.493 290 V N 3.842 123.673 119.914 -0.138 0.000 2.559 290 V HA 0.328 4.450 4.120 0.003 0.000 0.289 290 V C -0.458 175.591 176.094 -0.075 0.000 1.036 290 V CA -0.515 61.634 62.300 -0.251 0.000 0.887 290 V CB 0.830 32.311 31.823 -0.571 0.000 1.022 290 V HN 1.034 nan 8.190 nan 0.000 0.442 291 H N 3.902 122.943 119.070 -0.049 0.000 2.604 291 H HA -0.175 4.383 4.556 0.003 0.000 0.321 291 H C 0.852 176.167 175.328 -0.021 0.000 1.132 291 H CA 1.099 57.125 56.048 -0.037 0.000 1.129 291 H CB -0.922 28.811 29.762 -0.048 0.000 1.526 291 H HN 1.047 nan 8.280 nan 0.000 0.415 292 D N -2.685 117.759 120.400 0.074 0.000 2.911 292 D HA -0.158 4.484 4.640 0.003 0.000 0.199 292 D C 0.891 177.225 176.300 0.057 0.000 1.041 292 D CA 1.800 55.833 54.000 0.055 0.000 1.013 292 D CB -1.236 39.592 40.800 0.047 0.000 1.093 292 D HN 0.726 nan 8.370 nan 0.000 0.431 293 T N -1.845 112.758 114.554 0.081 0.000 2.936 293 T HA 0.642 4.994 4.350 0.003 0.000 0.282 293 T C -0.195 174.570 174.700 0.107 0.000 1.003 293 T CA -0.930 61.226 62.100 0.093 0.000 1.005 293 T CB 2.445 71.388 68.868 0.125 0.000 1.097 293 T HN 0.030 nan 8.240 nan 0.000 0.532 294 L N 1.284 122.569 121.223 0.103 0.000 2.333 294 L HA 0.610 4.952 4.340 0.003 0.000 0.280 294 L C -1.300 175.626 176.870 0.093 0.000 1.004 294 L CA -0.842 54.041 54.840 0.072 0.000 0.820 294 L CB 0.896 42.988 42.059 0.056 0.000 1.247 294 L HN 0.768 nan 8.230 nan 0.000 0.416 295 F N 4.029 123.738 119.950 -0.402 0.000 2.422 295 F HA 0.387 4.916 4.527 0.003 0.000 0.333 295 F C -0.861 174.692 175.800 -0.412 0.000 1.095 295 F CA -0.606 57.104 58.000 -0.484 0.000 1.038 295 F CB 1.483 39.875 39.000 -1.014 0.000 1.156 295 F HN 0.394 nan 8.300 nan 0.000 0.483 296 Y N 2.775 122.943 120.300 -0.220 0.000 2.338 296 Y HA 0.418 4.970 4.550 0.003 0.000 0.333 296 Y C -0.614 175.222 175.900 -0.105 0.000 0.968 296 Y CA -0.691 57.292 58.100 -0.195 0.000 1.123 296 Y CB 1.413 39.726 38.460 -0.245 0.000 1.165 296 Y HN 0.657 nan 8.280 nan 0.000 0.452 297 C N 5.808 125.019 119.300 -0.147 0.000 3.304 297 C HA 0.239 4.700 4.460 0.003 0.000 0.264 297 C C -0.542 174.382 174.990 -0.111 0.000 2.233 297 C CA -0.680 58.333 59.018 -0.008 0.000 1.661 297 C CB -0.881 26.967 27.740 0.180 0.000 3.383 297 C HN 0.646 nan 8.230 nan 0.000 0.427 298 V N 2.888 122.643 119.914 -0.265 0.000 2.434 298 V HA 0.285 4.406 4.120 0.003 0.000 0.281 298 V C 1.167 177.156 176.094 -0.175 0.000 1.005 298 V CA 0.559 62.670 62.300 -0.316 0.000 1.089 298 V CB -0.411 31.069 31.823 -0.572 0.000 0.978 298 V HN 0.648 nan 8.190 nan 0.000 0.474 299 A N 4.472 127.203 122.820 -0.149 0.000 2.346 299 A HA 0.292 4.614 4.320 0.003 0.000 0.255 299 A C 1.293 178.805 177.584 -0.119 0.000 1.113 299 A CA 0.597 52.554 52.037 -0.134 0.000 0.798 299 A CB -0.244 18.687 19.000 -0.114 0.000 1.073 299 A HN 1.100 nan 8.150 nan 0.000 0.502 300 N N -1.787 116.862 118.700 -0.085 0.000 2.936 300 N HA -0.204 4.538 4.740 0.003 0.000 0.236 300 N C 1.188 176.741 175.510 0.072 0.000 0.930 300 N CA 1.043 54.090 53.050 -0.005 0.000 0.966 300 N CB -1.083 37.409 38.487 0.009 0.000 1.090 300 N HN 0.692 nan 8.380 nan 0.000 0.592 301 M N 0.219 119.839 119.600 0.032 0.000 2.113 301 M HA -0.194 4.288 4.480 0.003 0.000 0.255 301 M C -1.126 175.332 176.300 0.263 0.000 1.073 301 M CA 2.310 57.699 55.300 0.148 0.000 1.091 301 M CB -1.292 31.364 32.600 0.094 0.000 1.309 301 M HN 0.125 nan 8.290 nan 0.000 0.407 302 P HA -0.053 nan 4.420 nan 0.000 0.231 302 P C 0.813 178.220 177.300 0.179 0.000 1.158 302 P CA 1.366 64.552 63.100 0.145 0.000 0.763 302 P CB -0.250 31.506 31.700 0.093 0.000 0.805 303 A N 0.312 123.281 122.820 0.247 0.000 2.019 303 A HA -0.165 4.156 4.320 0.003 0.000 0.219 303 A C 2.251 179.989 177.584 0.256 0.000 1.164 303 A CA 1.950 54.148 52.037 0.268 0.000 0.644 303 A CB -1.409 17.762 19.000 0.286 0.000 0.805 303 A HN 0.354 nan 8.150 nan 0.000 0.449 304 S N -0.419 115.348 115.700 0.112 0.000 2.515 304 S HA 0.052 4.524 4.470 0.003 0.000 0.231 304 S C 0.757 175.300 174.600 -0.095 0.000 0.987 304 S CA 0.831 58.939 58.200 -0.153 0.000 0.936 304 S CB -0.653 62.254 63.200 -0.489 0.000 0.766 304 S HN 1.055 nan 8.310 nan 0.000 0.528 305 V N -1.860 118.056 119.914 0.003 0.000 2.592 305 V HA 0.477 4.599 4.120 0.003 0.000 0.278 305 V C -2.033 174.084 176.094 0.037 0.000 1.087 305 V CA -1.681 60.618 62.300 -0.003 0.000 1.282 305 V CB 0.561 32.393 31.823 0.014 0.000 1.543 305 V HN 0.049 nan 8.190 nan 0.000 0.606 306 P HA -0.103 nan 4.420 nan 0.000 0.218 306 P C 1.431 178.785 177.300 0.090 0.000 1.149 306 P CA 1.209 64.356 63.100 0.078 0.000 0.817 306 P CB 0.508 32.267 31.700 0.098 0.000 0.785 307 K N -0.386 120.065 120.400 0.086 0.000 2.160 307 K HA -0.091 4.231 4.320 0.003 0.000 0.206 307 K C 2.072 178.809 176.600 0.228 0.000 1.047 307 K CA 1.958 58.343 56.287 0.163 0.000 0.930 307 K CB -0.942 31.604 32.500 0.077 0.000 0.720 307 K HN 0.148 nan 8.250 nan 0.000 0.450 308 T N -1.016 113.622 114.554 0.140 0.000 2.866 308 T HA -0.063 4.289 4.350 0.003 0.000 0.250 308 T C 1.897 176.691 174.700 0.156 0.000 1.033 308 T CA 1.259 63.441 62.100 0.136 0.000 1.145 308 T CB -0.183 68.730 68.868 0.075 0.000 0.866 308 T HN 0.382 nan 8.240 nan 0.000 0.434 309 S N 1.075 116.843 115.700 0.115 0.000 2.414 309 S HA -0.069 4.403 4.470 0.003 0.000 0.227 309 S C 2.142 176.782 174.600 0.067 0.000 1.022 309 S CA 1.119 59.376 58.200 0.096 0.000 0.958 309 S CB -0.988 62.269 63.200 0.094 0.000 0.797 309 S HN 0.345 nan 8.310 nan 0.000 0.493 310 T N 1.459 116.025 114.554 0.020 0.000 2.684 310 T HA -0.085 4.267 4.350 0.003 0.000 0.267 310 T C 1.363 175.937 174.700 -0.210 0.000 1.036 310 T CA 1.952 63.980 62.100 -0.120 0.000 1.148 310 T CB -0.605 68.118 68.868 -0.241 0.000 0.863 310 T HN 0.580 nan 8.240 nan 0.000 0.436 311 Y N 1.276 121.600 120.300 0.041 0.000 2.200 311 Y HA 0.090 4.642 4.550 0.003 0.000 0.290 311 Y C 2.710 178.626 175.900 0.027 0.000 1.137 311 Y CA 0.546 58.664 58.100 0.031 0.000 1.163 311 Y CB -0.815 37.658 38.460 0.022 0.000 0.988 311 Y HN 0.186 nan 8.280 nan 0.000 0.518 312 A N -0.170 122.749 122.820 0.164 0.000 1.933 312 A HA -0.178 4.144 4.320 0.003 0.000 0.218 312 A C 2.179 179.798 177.584 0.058 0.000 1.175 312 A CA 1.695 53.795 52.037 0.105 0.000 0.628 312 A CB -0.995 18.063 19.000 0.096 0.000 0.814 312 A HN 0.428 nan 8.150 nan 0.000 0.444 313 L N 0.248 121.490 121.223 0.031 0.000 2.005 313 L HA -0.102 4.240 4.340 0.003 0.000 0.207 313 L C 2.770 179.591 176.870 -0.082 0.000 1.072 313 L CA 2.924 57.747 54.840 -0.028 0.000 0.744 313 L CB -0.879 41.170 42.059 -0.016 0.000 0.895 313 L HN 0.539 nan 8.230 nan 0.000 0.433 314 T N -3.675 110.845 114.554 -0.056 0.000 2.951 314 T HA -0.078 4.274 4.350 0.003 0.000 0.268 314 T C 1.782 176.487 174.700 0.007 0.000 1.073 314 T CA 0.959 63.029 62.100 -0.049 0.000 1.134 314 T CB -0.633 68.208 68.868 -0.045 0.000 0.884 314 T HN 0.269 nan 8.240 nan 0.000 0.479 315 N N 2.259 120.985 118.700 0.044 0.000 2.149 315 N HA 0.038 4.779 4.740 0.003 0.000 0.188 315 N C 2.045 177.583 175.510 0.048 0.000 1.019 315 N CA 1.545 54.633 53.050 0.063 0.000 0.857 315 N CB -0.609 37.927 38.487 0.081 0.000 0.997 315 N HN 0.667 nan 8.380 nan 0.000 0.426 316 A N -0.070 122.765 122.820 0.026 0.000 1.911 316 A HA -0.035 4.287 4.320 0.003 0.000 0.212 316 A C 2.316 179.944 177.584 0.074 0.000 1.189 316 A CA 1.721 53.784 52.037 0.044 0.000 0.639 316 A CB -0.885 18.122 19.000 0.010 0.000 0.839 316 A HN 0.456 nan 8.150 nan 0.000 0.449 317 T N -3.220 111.307 114.554 -0.044 0.000 2.942 317 T HA -0.091 4.261 4.350 0.003 0.000 0.265 317 T C 1.882 176.668 174.700 0.142 0.000 1.062 317 T CA 1.356 63.430 62.100 -0.043 0.000 1.139 317 T CB -0.357 68.275 68.868 -0.393 0.000 0.883 317 T HN 0.099 nan 8.240 nan 0.000 0.468 318 M N 2.033 121.681 119.600 0.080 0.000 2.089 318 M HA -0.027 4.455 4.480 0.003 0.000 0.257 318 M C -0.630 175.724 176.300 0.089 0.000 1.071 318 M CA 1.402 56.754 55.300 0.086 0.000 1.096 318 M CB -2.336 30.298 32.600 0.057 0.000 1.330 318 M HN 0.261 nan 8.290 nan 0.000 0.403 319 P HA -0.144 nan 4.420 nan 0.000 0.218 319 P C 1.259 178.513 177.300 -0.077 0.000 1.148 319 P CA 1.429 64.495 63.100 -0.057 0.000 0.822 319 P CB -0.330 31.264 31.700 -0.177 0.000 0.784 320 Y N -1.209 119.151 120.300 0.101 0.000 2.286 320 Y HA -0.098 4.454 4.550 0.003 0.000 0.293 320 Y C 2.414 178.394 175.900 0.134 0.000 1.124 320 Y CA 0.586 58.767 58.100 0.135 0.000 1.178 320 Y CB -1.305 37.301 38.460 0.243 0.000 1.010 320 Y HN -0.276 nan 8.280 nan 0.000 0.536 321 V N 0.318 120.436 119.914 0.340 0.000 2.332 321 V HA -0.315 3.807 4.120 0.003 0.000 0.248 321 V C 2.248 178.380 176.094 0.065 0.000 1.055 321 V CA 1.725 64.160 62.300 0.226 0.000 1.038 321 V CB -0.775 31.166 31.823 0.197 0.000 0.651 321 V HN 0.404 nan 8.190 nan 0.000 0.450 322 L N -0.498 120.754 121.223 0.047 0.000 2.046 322 L HA -0.212 4.130 4.340 0.003 0.000 0.208 322 L C 2.592 179.457 176.870 -0.009 0.000 1.077 322 L CA 1.776 56.614 54.840 -0.003 0.000 0.747 322 L CB -0.592 41.475 42.059 0.013 0.000 0.896 322 L HN 0.370 nan 8.230 nan 0.000 0.432 323 E N 0.031 120.254 120.200 0.040 0.000 2.077 323 E HA -0.219 4.133 4.350 0.003 0.000 0.193 323 E C 2.353 179.021 176.600 0.113 0.000 0.989 323 E CA 1.048 57.523 56.400 0.125 0.000 0.800 323 E CB -0.079 29.683 29.700 0.102 0.000 0.746 323 E HN 0.419 nan 8.360 nan 0.000 0.452 324 L N 0.316 121.555 121.223 0.027 0.000 2.017 324 L HA -0.186 4.156 4.340 0.003 0.000 0.208 324 L C 2.554 179.388 176.870 -0.059 0.000 1.073 324 L CA 1.073 55.903 54.840 -0.017 0.000 0.745 324 L CB -0.407 41.594 42.059 -0.097 0.000 0.894 324 L HN 0.159 nan 8.230 nan 0.000 0.432 325 A N -0.368 122.360 122.820 -0.153 0.000 1.902 325 A HA -0.225 4.097 4.320 0.003 0.000 0.217 325 A C 1.913 179.342 177.584 -0.259 0.000 1.181 325 A CA 1.986 53.807 52.037 -0.360 0.000 0.623 325 A CB -0.469 18.107 19.000 -0.706 0.000 0.818 325 A HN 0.354 nan 8.150 nan 0.000 0.443 326 D N -1.239 119.049 120.400 -0.186 0.000 2.149 326 D HA -0.063 4.579 4.640 0.003 0.000 0.201 326 D C 1.370 177.463 176.300 -0.345 0.000 0.972 326 D CA 1.185 55.053 54.000 -0.220 0.000 0.835 326 D CB -0.220 40.275 40.800 -0.510 0.000 0.966 326 D HN 0.646 nan 8.370 nan 0.000 0.476 327 H N -1.003 118.072 119.070 0.009 0.000 2.827 327 H HA 0.388 4.946 4.556 0.003 0.000 0.269 327 H C 1.210 176.505 175.328 -0.055 0.000 1.031 327 H CA 0.610 56.643 56.048 -0.024 0.000 1.202 327 H CB 1.004 30.741 29.762 -0.043 0.000 1.511 327 H HN 0.074 nan 8.280 nan 0.000 0.517 328 G N 1.635 110.463 108.800 0.046 0.000 2.819 328 G HA2 -0.262 3.700 3.960 0.003 0.000 0.682 328 G HA3 -0.262 3.700 3.960 0.003 0.000 0.682 328 G C 0.945 175.833 174.900 -0.020 0.000 1.481 328 G CA -0.034 45.071 45.100 0.009 0.000 0.904 328 G HN 0.483 nan 8.290 nan 0.000 0.563 329 W N 1.185 122.450 121.300 -0.060 0.000 2.354 329 W HA -0.019 4.642 4.660 0.003 0.000 0.315 329 W C 1.250 177.711 176.519 -0.096 0.000 1.206 329 W CA 1.006 58.291 57.345 -0.101 0.000 1.290 329 W CB -0.501 28.878 29.460 -0.135 0.000 1.152 329 W HN 0.800 nan 8.180 nan 0.000 0.489 330 R N 1.198 120.975 120.500 -1.204 0.000 2.340 330 R HA 0.544 4.886 4.340 0.003 0.000 0.300 330 R C 0.351 176.375 176.300 -0.460 0.000 1.069 330 R CA 0.502 56.055 56.100 -0.911 0.000 0.984 330 R CB 1.302 30.837 30.300 -1.275 0.000 1.003 330 R HN 0.260 nan 8.270 nan 0.000 0.459 331 A N 2.173 124.830 122.820 -0.272 0.000 1.708 331 A HA -0.232 4.090 4.320 0.003 0.000 0.204 331 A C 1.711 179.198 177.584 -0.162 0.000 0.603 331 A CA 0.505 52.426 52.037 -0.193 0.000 1.269 331 A CB -2.172 16.729 19.000 -0.165 0.000 1.398 331 A HN 0.911 nan 8.150 nan 0.000 0.707 332 A N -0.762 121.996 122.820 -0.103 0.000 1.877 332 A HA -0.047 4.275 4.320 0.003 0.000 0.216 332 A C 2.208 179.774 177.584 -0.031 0.000 1.186 332 A CA 2.515 54.525 52.037 -0.045 0.000 0.620 332 A CB -1.278 17.743 19.000 0.035 0.000 0.822 332 A HN 1.427 nan 8.150 nan 0.000 0.443 333 C N -1.328 117.961 119.300 -0.018 0.000 2.446 333 C HA 0.048 4.510 4.460 0.003 0.000 0.279 333 C C 2.828 177.808 174.990 -0.016 0.000 1.366 333 C CA 0.757 59.785 59.018 0.017 0.000 1.763 333 C CB -1.317 26.476 27.740 0.089 0.000 1.929 333 C HN 0.591 nan 8.230 nan 0.000 0.509 334 R N 0.626 121.085 120.500 -0.068 0.000 2.090 334 R HA -0.067 4.275 4.340 0.003 0.000 0.228 334 R C 2.267 178.529 176.300 -0.063 0.000 1.110 334 R CA 1.524 57.583 56.100 -0.069 0.000 0.973 334 R CB -0.238 30.002 30.300 -0.100 0.000 0.869 334 R HN 0.420 nan 8.270 nan 0.000 0.440 335 S N 0.258 115.907 115.700 -0.086 0.000 2.425 335 S HA -0.009 4.463 4.470 0.003 0.000 0.225 335 S C 0.629 175.201 174.600 -0.047 0.000 1.024 335 S CA 0.431 58.578 58.200 -0.089 0.000 0.951 335 S CB 0.056 63.161 63.200 -0.158 0.000 0.796 335 S HN 0.185 nan 8.310 nan 0.000 0.498 336 N N 1.020 119.710 118.700 -0.018 0.000 2.626 336 N HA 0.316 5.058 4.740 0.003 0.000 0.249 336 N C -2.592 172.950 175.510 0.053 0.000 1.021 336 N CA -2.148 50.919 53.050 0.028 0.000 0.886 336 N CB 1.550 40.072 38.487 0.058 0.000 1.149 336 N HN -0.111 nan 8.380 nan 0.000 0.517 337 P HA -0.059 nan 4.420 nan 0.000 0.219 337 P C 0.962 178.302 177.300 0.066 0.000 1.146 337 P CA 0.862 63.989 63.100 0.046 0.000 0.808 337 P CB 0.360 32.081 31.700 0.035 0.000 0.779 338 A N -0.301 122.578 122.820 0.098 0.000 1.877 338 A HA -0.173 4.149 4.320 0.003 0.000 0.216 338 A C 2.274 179.916 177.584 0.096 0.000 1.186 338 A CA 1.343 53.449 52.037 0.114 0.000 0.620 338 A CB -1.622 17.492 19.000 0.190 0.000 0.822 338 A HN 0.134 nan 8.150 nan 0.000 0.443 339 L N -0.875 120.432 121.223 0.139 0.000 2.046 339 L HA -0.202 4.140 4.340 0.003 0.000 0.208 339 L C 3.086 179.988 176.870 0.054 0.000 1.077 339 L CA 1.123 56.019 54.840 0.094 0.000 0.747 339 L CB -0.497 41.642 42.059 0.133 0.000 0.896 339 L HN 0.475 nan 8.230 nan 0.000 0.432 340 A N -0.336 122.520 122.820 0.061 0.000 1.948 340 A HA -0.240 4.082 4.320 0.003 0.000 0.220 340 A C 2.215 179.827 177.584 0.046 0.000 1.177 340 A CA 1.595 53.666 52.037 0.057 0.000 0.636 340 A CB -0.365 18.666 19.000 0.051 0.000 0.815 340 A HN 0.288 nan 8.150 nan 0.000 0.449 341 K N -0.839 119.586 120.400 0.042 0.000 2.283 341 K HA -0.091 4.231 4.320 0.003 0.000 0.202 341 K C 1.845 178.462 176.600 0.029 0.000 1.048 341 K CA 1.012 57.320 56.287 0.035 0.000 0.948 341 K CB -0.399 32.123 32.500 0.037 0.000 0.742 341 K HN 0.505 nan 8.250 nan 0.000 0.458 342 G N 0.876 109.693 108.800 0.029 0.000 2.813 342 G HA2 -0.022 3.939 3.960 0.003 0.000 0.209 342 G HA3 -0.022 3.939 3.960 0.003 0.000 0.209 342 G C 0.615 175.519 174.900 0.007 0.000 1.150 342 G CA -0.283 44.834 45.100 0.029 0.000 0.785 342 G HN 0.108 nan 8.290 nan 0.000 0.535 343 L N 1.500 122.723 121.223 -0.000 0.000 2.534 343 L HA 0.110 4.452 4.340 0.003 0.000 0.271 343 L C 1.160 178.010 176.870 -0.034 0.000 1.178 343 L CA -0.249 54.572 54.840 -0.031 0.000 0.907 343 L CB 1.346 43.405 42.059 0.000 0.000 1.164 343 L HN 0.082 nan 8.230 nan 0.000 0.482 344 S N 0.405 116.068 115.700 -0.063 0.000 2.665 344 S HA 0.140 4.612 4.470 0.003 0.000 0.240 344 S C 0.308 174.874 174.600 -0.057 0.000 1.081 344 S CA 0.017 58.188 58.200 -0.049 0.000 0.887 344 S CB 0.933 64.103 63.200 -0.051 0.000 0.805 344 S HN 0.683 nan 8.310 nan 0.000 0.486 345 T N 1.432 115.933 114.554 -0.088 0.000 2.993 345 T HA 0.426 4.778 4.350 0.003 0.000 0.312 345 T C -1.932 172.716 174.700 -0.087 0.000 1.115 345 T CA -0.386 61.664 62.100 -0.084 0.000 1.027 345 T CB 1.469 70.281 68.868 -0.094 0.000 1.116 345 T HN 0.327 nan 8.240 nan 0.000 0.464 346 H N 2.694 121.651 119.070 -0.188 0.000 3.099 346 H HA 0.162 4.720 4.556 0.003 0.000 0.342 346 H C -0.704 174.564 175.328 -0.101 0.000 1.054 346 H CA -0.514 55.405 56.048 -0.215 0.000 1.328 346 H CB 1.139 30.724 29.762 -0.295 0.000 1.876 346 H HN 0.665 nan 8.280 nan 0.000 0.495 347 E N 3.229 123.103 120.200 -0.544 0.000 2.165 347 E HA -0.225 4.127 4.350 0.003 0.000 0.203 347 E C 1.028 177.523 176.600 -0.174 0.000 1.335 347 E CA 1.414 57.597 56.400 -0.362 0.000 0.708 347 E CB -1.647 27.788 29.700 -0.442 0.000 1.105 347 E HN 1.087 nan 8.360 nan 0.000 0.346 348 G N -1.649 107.064 108.800 -0.144 0.000 2.179 348 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 348 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 348 G C 0.357 175.218 174.900 -0.065 0.000 0.977 348 G CA 0.534 45.579 45.100 -0.092 0.000 0.641 348 G HN 1.053 nan 8.290 nan 0.000 0.533 349 A N -0.148 122.637 122.820 -0.058 0.000 2.292 349 A HA 0.792 5.114 4.320 0.003 0.000 0.319 349 A C -0.131 177.440 177.584 -0.022 0.000 1.206 349 A CA -0.476 51.547 52.037 -0.023 0.000 0.835 349 A CB 1.295 20.301 19.000 0.010 0.000 1.164 349 A HN 1.327 nan 8.150 nan 0.000 0.505 350 L N 3.317 124.530 121.223 -0.017 0.000 2.265 350 L HA 0.428 4.769 4.340 0.003 0.000 0.288 350 L C 0.171 177.040 176.870 -0.003 0.000 1.058 350 L CA 0.128 54.958 54.840 -0.017 0.000 0.809 350 L CB 0.517 42.565 42.059 -0.020 0.000 1.179 350 L HN 0.715 nan 8.230 nan 0.000 0.429 351 L N 3.160 124.380 121.223 -0.003 0.000 2.640 351 L HA 0.283 4.625 4.340 0.003 0.000 0.230 351 L C 0.713 177.589 176.870 0.010 0.000 1.123 351 L CA 0.096 54.942 54.840 0.009 0.000 0.900 351 L CB 0.045 42.109 42.059 0.008 0.000 1.146 351 L HN 0.701 nan 8.230 nan 0.000 0.484 352 S N -0.148 115.554 115.700 0.004 0.000 2.433 352 S HA 0.158 4.629 4.470 0.003 0.000 0.310 352 S C 0.847 175.453 174.600 0.011 0.000 1.097 352 S CA -0.611 57.594 58.200 0.009 0.000 1.103 352 S CB 1.751 64.955 63.200 0.006 0.000 0.992 352 S HN 0.304 nan 8.310 nan 0.000 0.469 353 E N 3.811 124.020 120.200 0.015 0.000 2.072 353 E HA -0.108 4.243 4.350 0.003 0.000 0.191 353 E C 1.863 178.472 176.600 0.015 0.000 0.985 353 E CA 0.855 57.264 56.400 0.015 0.000 0.801 353 E CB 0.056 29.766 29.700 0.017 0.000 0.750 353 E HN 0.694 nan 8.360 nan 0.000 0.452 354 R N -0.203 120.308 120.500 0.018 0.000 2.073 354 R HA -0.096 4.246 4.340 0.003 0.000 0.234 354 R C 2.310 178.620 176.300 0.018 0.000 1.134 354 R CA 1.226 57.337 56.100 0.019 0.000 0.952 354 R CB -0.409 29.905 30.300 0.024 0.000 0.850 354 R HN 0.079 nan 8.270 nan 0.000 0.433 355 V N 0.533 120.457 119.914 0.016 0.000 2.295 355 V HA -0.262 3.860 4.120 0.003 0.000 0.246 355 V C 2.279 178.378 176.094 0.008 0.000 1.049 355 V CA 1.998 64.306 62.300 0.013 0.000 1.024 355 V CB -0.843 30.985 31.823 0.009 0.000 0.648 355 V HN 0.477 nan 8.190 nan 0.000 0.447 356 A N 0.831 123.655 122.820 0.006 0.000 1.883 356 A HA -0.265 4.056 4.320 0.003 0.000 0.217 356 A C 2.543 180.131 177.584 0.006 0.000 1.186 356 A CA 2.860 54.900 52.037 0.004 0.000 0.624 356 A CB -1.161 17.842 19.000 0.004 0.000 0.822 356 A HN 0.646 nan 8.150 nan 0.000 0.444 357 T N -2.425 112.135 114.554 0.009 0.000 2.821 357 T HA -0.153 4.199 4.350 0.003 0.000 0.267 357 T C 1.373 176.080 174.700 0.010 0.000 1.046 357 T CA 1.643 63.749 62.100 0.010 0.000 1.139 357 T CB -0.498 68.377 68.868 0.012 0.000 0.871 357 T HN 0.350 nan 8.240 nan 0.000 0.454 358 D N 1.298 121.705 120.400 0.012 0.000 2.178 358 D HA 0.055 4.697 4.640 0.003 0.000 0.202 358 D C 1.785 178.091 176.300 0.009 0.000 0.974 358 D CA 0.700 54.707 54.000 0.012 0.000 0.841 358 D CB -0.194 40.615 40.800 0.016 0.000 0.953 358 D HN 0.402 nan 8.370 nan 0.000 0.478 359 L N -0.101 121.125 121.223 0.006 0.000 2.612 359 L HA 0.209 4.551 4.340 0.003 0.000 0.230 359 L C 1.280 178.150 176.870 0.001 0.000 1.140 359 L CA -0.092 54.750 54.840 0.002 0.000 0.896 359 L CB -0.461 41.597 42.059 -0.002 0.000 1.065 359 L HN 0.051 nan 8.230 nan 0.000 0.447 360 G N -0.529 108.273 108.800 0.003 0.000 2.645 360 G HA2 -0.335 3.626 3.960 0.003 0.000 0.239 360 G HA3 -0.335 3.626 3.960 0.003 0.000 0.239 360 G C 0.879 175.779 174.900 0.000 0.000 1.331 360 G CA 0.225 45.326 45.100 0.002 0.000 0.890 360 G HN 0.137 nan 8.290 nan 0.000 0.572 361 V N 0.085 119.998 119.914 -0.001 0.000 2.282 361 V HA -0.269 3.853 4.120 0.003 0.000 0.253 361 V C 1.065 177.157 176.094 -0.003 0.000 1.048 361 V CA 5.339 67.638 62.300 -0.002 0.000 1.095 361 V CB -2.320 29.501 31.823 -0.004 0.000 0.742 361 V HN 1.150 nan 8.190 nan 0.000 0.483 362 P HA -0.264 nan 4.420 nan 0.000 0.227 362 P C 0.545 177.841 177.300 -0.006 0.000 0.926 362 P CA 4.426 67.520 63.100 -0.010 0.000 1.077 362 P CB -0.559 31.132 31.700 -0.014 0.000 0.699 363 F N -5.684 114.265 119.950 -0.002 0.000 2.190 363 F HA 0.128 4.657 4.527 0.003 0.000 0.318 363 F C 0.320 176.122 175.800 0.003 0.000 1.077 363 F CA -1.169 56.832 58.000 0.002 0.000 0.906 363 F CB -2.006 36.995 39.000 0.002 0.000 4.103 363 F HN 0.064 nan 8.300 nan 0.000 0.154 364 T N 2.038 116.597 114.554 0.007 0.000 2.899 364 T HA 0.568 4.920 4.350 0.003 0.000 0.295 364 T C -0.397 174.312 174.700 0.015 0.000 1.033 364 T CA 0.387 62.494 62.100 0.011 0.000 1.084 364 T CB 1.695 70.572 68.868 0.014 0.000 0.979 364 T HN 0.833 nan 8.240 nan 0.000 0.532 365 E N 1.663 121.875 120.200 0.020 0.000 2.238 365 E HA 0.376 4.728 4.350 0.003 0.000 0.267 365 E C -1.873 174.747 176.600 0.034 0.000 0.887 365 E CA -2.280 54.138 56.400 0.030 0.000 0.769 365 E CB 1.737 31.461 29.700 0.041 0.000 1.187 365 E HN 0.266 nan 8.360 nan 0.000 0.416 366 P HA 0.131 nan 4.420 nan 0.000 0.216 366 P C -0.461 176.866 177.300 0.046 0.000 1.156 366 P CA 0.861 63.983 63.100 0.035 0.000 0.855 366 P CB 0.499 32.217 31.700 0.030 0.000 0.786 367 A N -1.370 121.484 122.820 0.057 0.000 2.035 367 A HA 0.097 4.419 4.320 0.003 0.000 0.230 367 A C 0.704 178.321 177.584 0.055 0.000 2.884 367 A CA 0.232 52.309 52.037 0.067 0.000 2.002 367 A CB -1.874 17.160 19.000 0.056 0.000 0.218 367 A HN 0.145 nan 8.150 nan 0.000 0.863 368 S N -1.228 114.508 115.700 0.059 0.000 2.572 368 S HA 0.290 4.762 4.470 0.003 0.000 0.228 368 S C 1.044 175.690 174.600 0.075 0.000 0.963 368 S CA 0.638 58.869 58.200 0.052 0.000 0.939 368 S CB 0.497 63.724 63.200 0.045 0.000 0.804 368 S HN 0.857 nan 8.310 nan 0.000 0.480 369 V N 1.193 121.172 119.914 0.110 0.000 3.406 369 V HA 0.288 4.410 4.120 0.003 0.000 0.263 369 V C 1.481 177.651 176.094 0.127 0.000 1.172 369 V CA 0.897 63.302 62.300 0.175 0.000 1.140 369 V CB -0.241 31.733 31.823 0.251 0.000 0.784 369 V HN 0.584 nan 8.190 nan 0.000 0.467 370 L N 0.052 121.313 121.223 0.064 0.000 2.585 370 L HA 0.562 4.904 4.340 0.003 0.000 0.226 370 L C 1.046 177.895 176.870 -0.035 0.000 1.113 370 L CA 0.540 55.371 54.840 -0.016 0.000 0.876 370 L CB -0.433 41.626 42.059 -0.000 0.000 1.072 370 L HN 0.311 nan 8.230 nan 0.000 0.468 371 A N 0.000 122.818 122.820 -0.003 0.000 2.254 371 A HA 0.000 4.322 4.320 0.003 0.000 0.244 371 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 371 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486