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 2voe_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.437 176.300 0.228 0.000 1.140 1 M CA 0.000 55.435 55.300 0.224 0.000 0.988 1 M CB 0.000 32.711 32.600 0.185 0.000 1.302 2 R N 2.360 122.911 120.500 0.085 0.000 2.494 2 R HA 0.855 5.215 4.340 0.034 0.000 0.305 2 R C -1.870 174.422 176.300 -0.013 0.000 0.959 2 R CA -0.635 55.491 56.100 0.043 0.000 0.864 2 R CB 2.103 32.419 30.300 0.027 0.000 1.159 2 R HN 0.566 nan 8.270 nan 0.000 0.446 3 V N 2.612 122.507 119.914 -0.032 0.000 2.495 3 V HA 0.682 4.823 4.120 0.034 0.000 0.298 3 V C 0.240 176.278 176.094 -0.092 0.000 1.031 3 V CA -0.768 61.489 62.300 -0.072 0.000 0.871 3 V CB 1.870 33.641 31.823 -0.086 0.000 0.988 3 V HN 0.929 nan 8.190 nan 0.000 0.432 4 G N 3.544 112.268 108.800 -0.127 0.000 2.542 4 G HA2 0.775 4.756 3.960 0.034 0.000 0.311 4 G HA3 0.775 4.756 3.960 0.034 0.000 0.311 4 G C -1.532 173.231 174.900 -0.228 0.000 1.298 4 G CA -0.516 44.481 45.100 -0.171 0.000 0.973 4 G HN 0.509 nan 8.290 nan 0.000 0.487 5 I N 3.201 123.626 120.570 -0.243 0.000 2.476 5 I HA 0.328 4.518 4.170 0.034 0.000 0.281 5 I C -2.215 173.753 176.117 -0.248 0.000 1.040 5 I CA -2.002 59.144 61.300 -0.257 0.000 1.094 5 I CB 2.678 40.528 38.000 -0.250 0.000 1.219 5 I HN 0.236 nan 8.210 nan 0.000 0.450 6 P HA 0.204 nan 4.420 nan 0.000 0.277 6 P C -0.308 176.946 177.300 -0.077 0.000 1.240 6 P CA -0.311 62.686 63.100 -0.172 0.000 0.798 6 P CB 0.541 32.099 31.700 -0.238 0.000 0.979 7 T N 2.033 116.581 114.554 -0.009 0.000 2.937 7 T HA 0.026 4.397 4.350 0.034 0.000 0.316 7 T C 0.506 175.233 174.700 0.044 0.000 1.079 7 T CA 0.010 62.127 62.100 0.027 0.000 1.131 7 T CB -0.037 68.860 68.868 0.048 0.000 1.000 7 T HN 0.342 nan 8.240 nan 0.000 0.549 8 E N 2.172 122.397 120.200 0.042 0.000 2.290 8 E HA 0.109 4.480 4.350 0.034 0.000 0.277 8 E C 1.306 177.925 176.600 0.032 0.000 1.035 8 E CA 0.004 56.430 56.400 0.042 0.000 0.873 8 E CB 1.150 30.870 29.700 0.035 0.000 1.029 8 E HN 0.841 nan 8.360 nan 0.000 0.419 9 T N 0.178 114.760 114.554 0.047 0.000 3.039 9 T HA 0.052 4.423 4.350 0.034 0.000 0.250 9 T C 0.967 175.663 174.700 -0.007 0.000 1.052 9 T CA -0.082 62.034 62.100 0.028 0.000 1.125 9 T CB 0.303 69.200 68.868 0.048 0.000 0.908 9 T HN 0.154 nan 8.240 nan 0.000 0.473 10 K N 3.476 123.873 120.400 -0.004 0.000 2.524 10 K HA 0.008 4.348 4.320 0.034 0.000 0.279 10 K C 0.313 176.874 176.600 -0.065 0.000 0.993 10 K CA -0.064 56.211 56.287 -0.020 0.000 1.030 10 K CB 0.153 32.655 32.500 0.003 0.000 0.891 10 K HN 0.661 nan 8.250 nan 0.000 0.488 11 N N 3.215 121.881 118.700 -0.056 0.000 2.492 11 N HA -0.063 4.698 4.740 0.034 0.000 0.260 11 N C -0.590 174.846 175.510 -0.123 0.000 1.215 11 N CA -0.607 52.394 53.050 -0.083 0.000 0.923 11 N CB 0.378 38.847 38.487 -0.030 0.000 1.092 11 N HN 0.547 nan 8.380 nan 0.000 0.448 12 N N -0.530 117.999 118.700 -0.284 0.000 2.725 12 N HA -0.209 4.552 4.740 0.034 0.000 0.249 12 N C -1.201 174.071 175.510 -0.397 0.000 1.103 12 N CA 1.150 53.947 53.050 -0.422 0.000 0.707 12 N CB -0.842 37.702 38.487 0.096 0.000 1.043 12 N HN 0.810 nan 8.380 nan 0.000 0.553 13 E N -0.341 119.593 120.200 -0.443 0.000 2.129 13 E HA 0.408 4.778 4.350 0.034 0.000 0.268 13 E C -0.154 176.239 176.600 -0.344 0.000 0.900 13 E CA -0.444 55.813 56.400 -0.239 0.000 0.755 13 E CB 0.087 29.747 29.700 -0.066 0.000 1.117 13 E HN 0.102 nan 8.360 nan 0.000 0.410 14 F N 2.331 122.311 119.950 0.050 0.000 2.704 14 F HA 0.369 4.916 4.527 0.033 0.000 0.304 14 F C 1.008 176.837 175.800 0.049 0.000 1.094 14 F CA -0.260 57.760 58.000 0.033 0.000 1.275 14 F CB 0.295 39.295 39.000 -0.001 0.000 1.073 14 F HN 0.211 nan 8.300 nan 0.000 0.586 15 R N -0.232 120.388 120.500 0.200 0.000 2.574 15 R HA 0.551 4.911 4.340 0.034 0.000 0.266 15 R C -0.896 175.474 176.300 0.117 0.000 1.157 15 R CA -0.489 55.703 56.100 0.154 0.000 1.187 15 R CB 1.211 31.597 30.300 0.143 0.000 1.179 15 R HN -0.093 nan 8.270 nan 0.000 0.600 16 V N -0.227 119.740 119.914 0.088 0.000 2.888 16 V HA 0.436 4.577 4.120 0.034 0.000 0.309 16 V C -0.315 175.796 176.094 0.029 0.000 1.114 16 V CA -0.357 61.984 62.300 0.068 0.000 0.940 16 V CB 2.030 33.928 31.823 0.125 0.000 1.021 16 V HN 0.881 nan 8.190 nan 0.000 0.426 17 A N 5.555 128.373 122.820 -0.003 0.000 2.276 17 A HA 0.514 4.855 4.320 0.034 0.000 0.212 17 A C 0.225 177.783 177.584 -0.043 0.000 1.230 17 A CA 0.704 52.728 52.037 -0.023 0.000 0.844 17 A CB -0.553 18.431 19.000 -0.026 0.000 0.860 17 A HN 0.948 nan 8.150 nan 0.000 0.486 18 I N -1.648 118.910 120.570 -0.020 0.000 2.908 18 I HA 0.430 4.621 4.170 0.034 0.000 0.300 18 I C -0.288 175.891 176.117 0.105 0.000 1.385 18 I CA 0.037 61.339 61.300 0.002 0.000 1.004 18 I CB 2.307 40.293 38.000 -0.023 0.000 1.309 18 I HN 0.118 nan 8.210 nan 0.000 0.449 19 T N 1.938 116.526 114.554 0.057 0.000 2.926 19 T HA 0.602 4.972 4.350 0.034 0.000 0.289 19 T C -2.436 172.360 174.700 0.159 0.000 1.054 19 T CA -1.842 60.265 62.100 0.011 0.000 1.015 19 T CB 1.763 70.434 68.868 -0.329 0.000 1.167 19 T HN 0.319 nan 8.240 nan 0.000 0.526 20 P HA -0.106 nan 4.420 nan 0.000 0.215 20 P C 1.758 179.112 177.300 0.089 0.000 1.157 20 P CA 1.943 65.097 63.100 0.090 0.000 0.874 20 P CB -0.413 31.271 31.700 -0.027 0.000 0.790 21 A N -0.181 122.682 122.820 0.072 0.000 1.903 21 A HA -0.200 4.141 4.320 0.034 0.000 0.219 21 A C 2.528 180.147 177.584 0.058 0.000 1.191 21 A CA 2.449 54.528 52.037 0.070 0.000 0.638 21 A CB -1.942 17.114 19.000 0.093 0.000 0.823 21 A HN 0.316 nan 8.150 nan 0.000 0.451 22 G N -1.045 107.786 108.800 0.053 0.000 2.408 22 G HA2 -0.030 3.951 3.960 0.034 0.000 0.217 22 G HA3 -0.030 3.951 3.960 0.034 0.000 0.217 22 G C 1.493 176.423 174.900 0.050 0.000 1.150 22 G CA 1.103 46.227 45.100 0.039 0.000 0.776 22 G HN 0.340 nan 8.290 nan 0.000 0.542 23 V N 1.659 121.624 119.914 0.085 0.000 2.295 23 V HA -0.152 3.988 4.120 0.034 0.000 0.246 23 V C 3.344 179.479 176.094 0.069 0.000 1.049 23 V CA 2.017 64.366 62.300 0.082 0.000 1.024 23 V CB -0.939 30.971 31.823 0.144 0.000 0.648 23 V HN 0.467 nan 8.190 nan 0.000 0.447 24 A N -0.299 122.563 122.820 0.070 0.000 1.892 24 A HA -0.257 4.083 4.320 0.034 0.000 0.218 24 A C 2.193 179.803 177.584 0.044 0.000 1.188 24 A CA 1.941 54.010 52.037 0.053 0.000 0.631 24 A CB -0.517 18.512 19.000 0.048 0.000 0.822 24 A HN 0.547 nan 8.150 nan 0.000 0.447 25 E N -0.634 119.591 120.200 0.041 0.000 2.085 25 E HA -0.172 4.198 4.350 0.034 0.000 0.194 25 E C 1.940 178.569 176.600 0.048 0.000 0.994 25 E CA 0.937 57.357 56.400 0.034 0.000 0.801 25 E CB -0.399 29.315 29.700 0.024 0.000 0.743 25 E HN 0.445 nan 8.360 nan 0.000 0.453 26 L N 0.797 122.054 121.223 0.057 0.000 2.072 26 L HA -0.063 4.298 4.340 0.034 0.000 0.205 26 L C 2.354 179.295 176.870 0.118 0.000 1.079 26 L CA 1.568 56.464 54.840 0.093 0.000 0.752 26 L CB -1.208 40.884 42.059 0.055 0.000 0.906 26 L HN 0.066 nan 8.230 nan 0.000 0.436 27 T N -0.692 113.906 114.554 0.073 0.000 2.622 27 T HA -0.266 4.105 4.350 0.034 0.000 0.266 27 T C 2.005 176.723 174.700 0.031 0.000 1.047 27 T CA 1.705 63.835 62.100 0.051 0.000 1.159 27 T CB -0.149 68.745 68.868 0.044 0.000 0.863 27 T HN 0.228 nan 8.240 nan 0.000 0.422 28 R N 0.741 121.258 120.500 0.029 0.000 2.249 28 R HA -0.011 4.350 4.340 0.034 0.000 0.230 28 R C 1.858 178.160 176.300 0.004 0.000 1.121 28 R CA 1.139 57.248 56.100 0.014 0.000 0.997 28 R CB 0.003 30.312 30.300 0.016 0.000 0.867 28 R HN 0.280 nan 8.270 nan 0.000 0.465 29 R N -0.793 119.717 120.500 0.017 0.000 2.356 29 R HA 0.112 4.473 4.340 0.034 0.000 0.234 29 R C 0.527 176.752 176.300 -0.125 0.000 0.929 29 R CA 0.525 56.619 56.100 -0.011 0.000 1.084 29 R CB 0.724 31.064 30.300 0.066 0.000 1.105 29 R HN 0.417 nan 8.270 nan 0.000 0.515 30 G N 1.385 110.128 108.800 -0.096 0.000 2.176 30 G HA2 -0.289 3.691 3.960 0.034 0.000 0.252 30 G HA3 -0.289 3.691 3.960 0.034 0.000 0.252 30 G C -0.369 174.393 174.900 -0.231 0.000 1.024 30 G CA 0.148 45.160 45.100 -0.147 0.000 0.755 30 G HN 0.484 nan 8.290 nan 0.000 0.507 31 H N -0.179 118.886 119.070 -0.008 0.000 2.508 31 H HA 0.597 5.174 4.556 0.034 0.000 0.344 31 H C -0.127 175.195 175.328 -0.010 0.000 1.192 31 H CA -0.421 55.621 56.048 -0.010 0.000 1.290 31 H CB 0.923 30.676 29.762 -0.015 0.000 1.571 31 H HN 0.299 nan 8.280 nan 0.000 0.555 32 E N 0.848 121.128 120.200 0.134 0.000 2.156 32 E HA 0.351 4.721 4.350 0.034 0.000 0.279 32 E C -1.073 175.546 176.600 0.031 0.000 0.965 32 E CA -0.565 55.869 56.400 0.057 0.000 0.789 32 E CB 1.671 31.393 29.700 0.036 0.000 1.098 32 E HN 0.161 nan 8.360 nan 0.000 0.397 33 V N 4.654 124.572 119.914 0.007 0.000 2.357 33 V HA 0.305 4.446 4.120 0.034 0.000 0.284 33 V C -0.544 175.514 176.094 -0.061 0.000 1.018 33 V CA -0.731 61.549 62.300 -0.033 0.000 0.841 33 V CB 0.674 32.477 31.823 -0.033 0.000 0.991 33 V HN 0.570 nan 8.190 nan 0.000 0.437 34 L N 6.793 127.966 121.223 -0.083 0.000 2.265 34 L HA 0.598 4.959 4.340 0.034 0.000 0.289 34 L C -0.411 176.365 176.870 -0.157 0.000 1.033 34 L CA 0.071 54.855 54.840 -0.093 0.000 0.814 34 L CB 1.071 43.086 42.059 -0.073 0.000 1.203 34 L HN 0.462 nan 8.230 nan 0.000 0.423 35 I N 2.868 123.330 120.570 -0.180 0.000 2.465 35 I HA 0.254 4.444 4.170 0.034 0.000 0.291 35 I C -0.117 175.902 176.117 -0.164 0.000 1.014 35 I CA -0.628 60.512 61.300 -0.266 0.000 1.093 35 I CB 2.145 39.830 38.000 -0.527 0.000 1.267 35 I HN 0.619 nan 8.210 nan 0.000 0.431 36 Q N 4.815 124.534 119.800 -0.135 0.000 2.297 36 Q HA 0.374 4.735 4.340 0.034 0.000 0.267 36 Q C -0.051 175.933 176.000 -0.027 0.000 1.006 36 Q CA -0.545 55.224 55.803 -0.056 0.000 0.896 36 Q CB 1.190 29.911 28.738 -0.028 0.000 1.186 36 Q HN 0.776 nan 8.270 nan 0.000 0.392 37 A N 3.328 126.151 122.820 0.005 0.000 2.584 37 A HA 0.325 4.666 4.320 0.034 0.000 0.239 37 A C 1.235 178.851 177.584 0.054 0.000 1.043 37 A CA 0.853 52.913 52.037 0.037 0.000 0.756 37 A CB -0.579 18.445 19.000 0.039 0.000 0.963 37 A HN 1.362 nan 8.150 nan 0.000 0.511 38 G N 0.979 109.831 108.800 0.087 0.000 2.225 38 G HA2 -0.036 3.944 3.960 0.034 0.000 0.254 38 G HA3 -0.036 3.944 3.960 0.034 0.000 0.254 38 G C 1.292 176.261 174.900 0.116 0.000 0.988 38 G CA 1.107 46.265 45.100 0.096 0.000 0.625 38 G HN 2.094 nan 8.290 nan 0.000 0.527 39 A N 0.232 123.114 122.820 0.103 0.000 2.084 39 A HA 0.320 4.660 4.320 0.034 0.000 0.221 39 A C 2.473 180.165 177.584 0.181 0.000 1.161 39 A CA 2.315 54.409 52.037 0.094 0.000 0.653 39 A CB -0.524 18.468 19.000 -0.013 0.000 0.802 39 A HN 1.698 nan 8.150 nan 0.000 0.457 40 G N -1.769 107.208 108.800 0.295 0.000 3.159 40 G HA2 0.238 4.219 3.960 0.034 0.000 0.232 40 G HA3 0.238 4.219 3.960 0.034 0.000 0.232 40 G C 1.046 176.037 174.900 0.151 0.000 1.116 40 G CA 0.694 45.976 45.100 0.303 0.000 0.767 40 G HN 0.466 nan 8.290 nan 0.000 0.547 41 E N 0.964 121.247 120.200 0.137 0.000 2.038 41 E HA -0.070 4.301 4.350 0.034 0.000 0.195 41 E C 2.655 179.305 176.600 0.082 0.000 1.000 41 E CA 1.585 58.041 56.400 0.093 0.000 0.803 41 E CB -0.507 29.250 29.700 0.095 0.000 0.750 41 E HN 0.247 nan 8.360 nan 0.000 0.448 42 G N -0.909 107.981 108.800 0.149 0.000 2.475 42 G HA2 -0.237 3.743 3.960 0.034 0.000 0.220 42 G HA3 -0.237 3.743 3.960 0.034 0.000 0.220 42 G C 1.429 176.365 174.900 0.060 0.000 1.125 42 G CA 1.092 46.297 45.100 0.175 0.000 0.755 42 G HN 0.234 nan 8.290 nan 0.000 0.565 43 S N 0.302 116.058 115.700 0.092 0.000 2.622 43 S HA 0.481 4.972 4.470 0.034 0.000 0.236 43 S C 1.364 175.993 174.600 0.047 0.000 0.956 43 S CA 0.472 58.716 58.200 0.073 0.000 0.971 43 S CB 0.064 63.318 63.200 0.090 0.000 0.782 43 S HN 1.185 nan 8.310 nan 0.000 0.468 44 A N 0.962 123.790 122.820 0.014 0.000 2.771 44 A HA -0.217 4.123 4.320 0.034 0.000 0.294 44 A C 0.180 177.754 177.584 -0.017 0.000 1.500 44 A CA 0.709 52.744 52.037 -0.004 0.000 0.829 44 A CB -2.175 16.817 19.000 -0.014 0.000 0.998 44 A HN 0.557 nan 8.150 nan 0.000 0.526 45 I N 1.345 121.890 120.570 -0.041 0.000 2.330 45 I HA 0.372 4.563 4.170 0.034 0.000 0.289 45 I C 1.045 177.079 176.117 -0.140 0.000 1.001 45 I CA 0.213 61.410 61.300 -0.171 0.000 1.193 45 I CB 1.716 39.493 38.000 -0.372 0.000 1.345 45 I HN 0.485 nan 8.210 nan 0.000 0.461 46 T N -0.096 114.383 114.554 -0.126 0.000 2.849 46 T HA 0.195 4.565 4.350 0.034 0.000 0.284 46 T C 0.657 175.361 174.700 0.007 0.000 1.004 46 T CA -0.466 61.614 62.100 -0.033 0.000 1.021 46 T CB 1.121 69.977 68.868 -0.020 0.000 1.013 46 T HN 0.561 nan 8.240 nan 0.000 0.527 47 D N 0.928 121.390 120.400 0.104 0.000 2.178 47 D HA 0.033 4.694 4.640 0.034 0.000 0.201 47 D C 2.319 178.697 176.300 0.129 0.000 0.980 47 D CA 1.418 55.530 54.000 0.187 0.000 0.842 47 D CB -0.385 40.497 40.800 0.138 0.000 0.948 47 D HN 0.705 nan 8.370 nan 0.000 0.472 48 A N 1.307 124.162 122.820 0.059 0.000 1.865 48 A HA -0.260 4.081 4.320 0.034 0.000 0.217 48 A C 1.807 179.404 177.584 0.021 0.000 1.191 48 A CA 1.853 53.912 52.037 0.037 0.000 0.623 48 A CB -0.626 18.384 19.000 0.016 0.000 0.826 48 A HN 0.090 nan 8.150 nan 0.000 0.444 49 D N -0.913 119.462 120.400 -0.042 0.000 2.133 49 D HA -0.172 4.489 4.640 0.034 0.000 0.195 49 D C 1.669 177.925 176.300 -0.073 0.000 0.997 49 D CA 1.384 55.321 54.000 -0.105 0.000 0.840 49 D CB -0.406 40.261 40.800 -0.222 0.000 0.947 49 D HN 0.451 nan 8.370 nan 0.000 0.452 50 F N 1.299 121.257 119.950 0.013 0.000 2.146 50 F HA -0.051 4.497 4.527 0.034 0.000 0.298 50 F C 2.461 178.266 175.800 0.008 0.000 1.096 50 F CA 0.735 58.739 58.000 0.006 0.000 1.275 50 F CB -0.342 38.659 39.000 0.001 0.000 1.008 50 F HN -0.161 nan 8.300 nan 0.000 0.480 51 K N 0.126 120.647 120.400 0.201 0.000 2.025 51 K HA -0.126 4.214 4.320 0.034 0.000 0.207 51 K C 2.306 178.955 176.600 0.082 0.000 1.049 51 K CA 1.062 57.419 56.287 0.117 0.000 0.933 51 K CB -0.380 32.171 32.500 0.085 0.000 0.714 51 K HN 0.177 nan 8.250 nan 0.000 0.438 52 A N 1.088 123.945 122.820 0.063 0.000 1.958 52 A HA -0.211 4.129 4.320 0.034 0.000 0.221 52 A C 2.091 179.705 177.584 0.050 0.000 1.178 52 A CA 2.207 54.270 52.037 0.043 0.000 0.642 52 A CB -0.638 18.376 19.000 0.024 0.000 0.816 52 A HN 0.451 nan 8.150 nan 0.000 0.453 53 A N -2.397 120.467 122.820 0.074 0.000 2.251 53 A HA 0.440 4.781 4.320 0.034 0.000 0.209 53 A C 1.634 179.264 177.584 0.077 0.000 1.187 53 A CA 1.117 53.200 52.037 0.077 0.000 0.823 53 A CB -0.758 18.302 19.000 0.099 0.000 0.846 53 A HN 1.955 nan 8.150 nan 0.000 0.486 54 G N -2.260 106.583 108.800 0.072 0.000 2.168 54 G HA2 0.167 4.148 3.960 0.034 0.000 0.197 54 G HA3 0.167 4.148 3.960 0.034 0.000 0.197 54 G C 0.331 175.262 174.900 0.052 0.000 0.997 54 G CA 0.035 45.167 45.100 0.055 0.000 0.658 54 G HN 1.467 nan 8.290 nan 0.000 0.513 55 A N 0.347 123.210 122.820 0.071 0.000 2.354 55 A HA 0.653 4.993 4.320 0.034 0.000 0.269 55 A C 0.570 178.167 177.584 0.022 0.000 1.109 55 A CA -0.038 52.020 52.037 0.035 0.000 0.800 55 A CB 0.320 19.334 19.000 0.023 0.000 1.045 55 A HN 0.462 nan 8.150 nan 0.000 0.489 56 Q N 2.070 121.867 119.800 -0.005 0.000 2.337 56 Q HA 0.341 4.701 4.340 0.034 0.000 0.255 56 Q C -1.041 174.947 176.000 -0.021 0.000 0.997 56 Q CA -0.059 55.741 55.803 -0.005 0.000 0.925 56 Q CB 0.863 29.598 28.738 -0.006 0.000 1.212 56 Q HN 0.612 nan 8.270 nan 0.000 0.436 57 L N 2.824 124.047 121.223 -0.001 0.000 2.380 57 L HA 0.298 4.658 4.340 0.034 0.000 0.273 57 L C -0.260 176.609 176.870 -0.002 0.000 1.138 57 L CA -0.319 54.520 54.840 -0.003 0.000 0.832 57 L CB 0.821 42.898 42.059 0.029 0.000 1.124 57 L HN 0.329 nan 8.230 nan 0.000 0.454 58 V N 2.044 121.953 119.914 -0.008 0.000 2.686 58 V HA 0.314 4.455 4.120 0.034 0.000 0.306 58 V C 0.793 176.893 176.094 0.010 0.000 1.065 58 V CA -0.329 61.971 62.300 -0.000 0.000 0.894 58 V CB 1.769 33.585 31.823 -0.011 0.000 1.004 58 V HN 0.879 nan 8.190 nan 0.000 0.424 59 G N 2.726 111.538 108.800 0.019 0.000 2.464 59 G HA2 0.079 4.060 3.960 0.034 0.000 0.217 59 G HA3 0.079 4.060 3.960 0.034 0.000 0.217 59 G C 0.631 175.550 174.900 0.031 0.000 1.138 59 G CA 1.161 46.276 45.100 0.025 0.000 0.793 59 G HN 0.769 nan 8.290 nan 0.000 0.539 60 T N -4.187 110.389 114.554 0.037 0.000 2.916 60 T HA 0.679 5.050 4.350 0.034 0.000 0.292 60 T C 1.272 176.021 174.700 0.081 0.000 1.055 60 T CA 0.230 62.361 62.100 0.053 0.000 1.009 60 T CB 1.985 70.884 68.868 0.051 0.000 1.118 60 T HN 0.174 nan 8.240 nan 0.000 0.497 61 A N 1.331 124.220 122.820 0.114 0.000 1.877 61 A HA -0.031 4.309 4.320 0.034 0.000 0.216 61 A C 1.686 179.460 177.584 0.316 0.000 1.186 61 A CA 2.085 54.253 52.037 0.218 0.000 0.620 61 A CB -1.306 17.840 19.000 0.243 0.000 0.822 61 A HN 0.950 nan 8.150 nan 0.000 0.443 62 D N -0.804 119.710 120.400 0.189 0.000 2.218 62 D HA -0.158 4.503 4.640 0.034 0.000 0.204 62 D C 1.995 178.395 176.300 0.168 0.000 0.976 62 D CA 1.319 55.418 54.000 0.166 0.000 0.853 62 D CB -0.235 40.601 40.800 0.060 0.000 0.939 62 D HN 0.635 nan 8.370 nan 0.000 0.481 63 Q N 0.165 120.037 119.800 0.120 0.000 2.119 63 Q HA -0.120 4.241 4.340 0.034 0.000 0.201 63 Q C 1.909 177.957 176.000 0.079 0.000 0.972 63 Q CA 0.877 56.730 55.803 0.082 0.000 0.847 63 Q CB 0.228 28.998 28.738 0.053 0.000 0.903 63 Q HN 0.222 nan 8.270 nan 0.000 0.433 64 V N -0.965 118.999 119.914 0.084 0.000 2.283 64 V HA -0.225 3.916 4.120 0.034 0.000 0.243 64 V C 1.615 177.729 176.094 0.033 0.000 1.039 64 V CA 1.705 64.006 62.300 0.003 0.000 1.016 64 V CB -0.802 30.966 31.823 -0.091 0.000 0.650 64 V HN 0.473 nan 8.190 nan 0.000 0.449 65 W N 0.779 122.075 121.300 -0.007 0.000 2.355 65 W HA 0.151 4.831 4.660 0.034 0.000 0.309 65 W C 1.581 178.103 176.519 0.005 0.000 1.206 65 W CA 1.005 58.349 57.345 -0.001 0.000 1.284 65 W CB -0.570 28.892 29.460 0.004 0.000 1.145 65 W HN 0.159 nan 8.180 nan 0.000 0.502 66 A N 0.580 123.545 122.820 0.241 0.000 2.354 66 A HA 0.409 4.749 4.320 0.034 0.000 0.269 66 A C 0.304 177.944 177.584 0.094 0.000 1.109 66 A CA 0.574 52.696 52.037 0.141 0.000 0.800 66 A CB 0.277 19.343 19.000 0.109 0.000 1.045 66 A HN 0.371 nan 8.150 nan 0.000 0.489 67 D N -1.332 119.109 120.400 0.067 0.000 1.827 67 D HA -0.135 4.526 4.640 0.034 0.000 0.210 67 D C 0.305 176.618 176.300 0.021 0.000 1.216 67 D CA 1.871 55.896 54.000 0.041 0.000 1.334 67 D CB -1.424 39.396 40.800 0.034 0.000 1.400 67 D HN 1.143 nan 8.370 nan 0.000 0.649 68 A N 0.602 123.428 122.820 0.011 0.000 2.274 68 A HA 0.478 4.818 4.320 0.034 0.000 0.309 68 A C 0.746 178.319 177.584 -0.017 0.000 1.226 68 A CA -0.123 51.900 52.037 -0.024 0.000 0.853 68 A CB 0.746 19.699 19.000 -0.077 0.000 1.146 68 A HN 0.102 nan 8.150 nan 0.000 0.518 69 D N 1.013 121.401 120.400 -0.019 0.000 2.162 69 D HA -0.001 4.659 4.640 0.034 0.000 0.205 69 D C 0.170 176.447 176.300 -0.038 0.000 0.964 69 D CA 1.086 55.074 54.000 -0.019 0.000 0.847 69 D CB 0.145 40.945 40.800 -0.000 0.000 0.988 69 D HN 0.400 nan 8.370 nan 0.000 0.480 70 L N 1.276 122.469 121.223 -0.050 0.000 2.305 70 L HA 0.433 4.793 4.340 0.034 0.000 0.284 70 L C -1.260 175.560 176.870 -0.083 0.000 1.013 70 L CA -0.738 54.067 54.840 -0.058 0.000 0.819 70 L CB 1.563 43.591 42.059 -0.053 0.000 1.227 70 L HN -0.205 nan 8.230 nan 0.000 0.417 71 L N 5.828 126.990 121.223 -0.102 0.000 2.287 71 L HA 0.569 4.929 4.340 0.034 0.000 0.287 71 L C -1.245 175.533 176.870 -0.154 0.000 1.022 71 L CA -0.162 54.560 54.840 -0.196 0.000 0.814 71 L CB 1.161 43.035 42.059 -0.308 0.000 1.217 71 L HN 0.610 nan 8.230 nan 0.000 0.420 72 L N 6.003 127.128 121.223 -0.164 0.000 2.272 72 L HA 0.553 4.914 4.340 0.034 0.000 0.289 72 L C -0.168 176.599 176.870 -0.173 0.000 1.032 72 L CA -0.468 54.305 54.840 -0.111 0.000 0.810 72 L CB 1.227 43.253 42.059 -0.055 0.000 1.205 72 L HN 0.644 nan 8.230 nan 0.000 0.422 73 K N 1.689 121.981 120.400 -0.180 0.000 2.372 73 K HA 0.541 4.881 4.320 0.034 0.000 0.251 73 K C 0.065 176.612 176.600 -0.088 0.000 1.055 73 K CA -0.860 55.343 56.287 -0.140 0.000 0.879 73 K CB 2.515 34.935 32.500 -0.134 0.000 1.384 73 K HN 0.175 nan 8.250 nan 0.000 0.465 74 V N 0.135 120.055 119.914 0.009 0.000 2.806 74 V HA 0.081 4.222 4.120 0.034 0.000 0.239 74 V C 0.310 176.522 176.094 0.196 0.000 1.113 74 V CA 0.842 63.222 62.300 0.135 0.000 1.137 74 V CB 0.074 31.992 31.823 0.159 0.000 0.865 74 V HN 0.510 nan 8.190 nan 0.000 0.482 75 K N 1.355 121.841 120.400 0.144 0.000 2.245 75 K HA 0.365 4.706 4.320 0.034 0.000 0.234 75 K C -0.042 176.630 176.600 0.121 0.000 1.021 75 K CA -0.640 55.751 56.287 0.173 0.000 0.898 75 K CB 0.626 33.215 32.500 0.148 0.000 1.163 75 K HN 0.348 nan 8.250 nan 0.000 0.459 76 E N 2.279 122.568 120.200 0.148 0.000 2.415 76 E HA 0.087 4.457 4.350 0.034 0.000 0.262 76 E C -2.206 174.495 176.600 0.168 0.000 1.038 76 E CA -1.499 54.984 56.400 0.139 0.000 0.921 76 E CB -0.516 29.276 29.700 0.154 0.000 0.950 76 E HN 0.178 nan 8.360 nan 0.000 0.438 77 P HA 0.085 nan 4.420 nan 0.000 0.265 77 P C -0.266 177.180 177.300 0.245 0.000 1.193 77 P CA -0.052 63.212 63.100 0.274 0.000 0.765 77 P CB 0.464 32.358 31.700 0.323 0.000 0.823 78 I N 2.395 123.020 120.570 0.092 0.000 2.934 78 I HA 0.305 4.495 4.170 0.034 0.000 0.315 78 I C 1.812 177.628 176.117 -0.501 0.000 0.997 78 I CA -0.382 60.880 61.300 -0.064 0.000 1.184 78 I CB 1.174 39.144 38.000 -0.051 0.000 1.400 78 I HN 0.480 nan 8.210 nan 0.000 0.549 79 A N 4.133 126.532 122.820 -0.702 0.000 1.882 79 A HA -0.315 4.025 4.320 0.034 0.000 0.220 79 A C 2.143 179.208 177.584 -0.866 0.000 1.253 79 A CA 2.706 54.051 52.037 -1.153 0.000 0.664 79 A CB -1.669 17.043 19.000 -0.481 0.000 0.838 79 A HN 0.981 nan 8.150 nan 0.000 0.460 80 A N -1.370 121.186 122.820 -0.440 0.000 2.245 80 A HA -0.150 4.191 4.320 0.034 0.000 0.217 80 A C 1.773 179.179 177.584 -0.297 0.000 1.171 80 A CA 1.975 53.839 52.037 -0.288 0.000 0.688 80 A CB -0.474 18.418 19.000 -0.180 0.000 0.781 80 A HN 0.729 nan 8.150 nan 0.000 0.479 81 E N -2.340 117.641 120.200 -0.365 0.000 2.465 81 E HA 0.058 4.428 4.350 0.034 0.000 0.209 81 E C 1.088 177.480 176.600 -0.345 0.000 0.951 81 E CA -0.120 56.036 56.400 -0.406 0.000 0.997 81 E CB 0.061 29.590 29.700 -0.285 0.000 1.025 81 E HN 0.644 nan 8.360 nan 0.000 0.500 82 Y N 0.470 120.623 120.300 -0.245 0.000 2.193 82 Y HA -0.150 4.420 4.550 0.034 0.000 0.285 82 Y C 2.448 178.226 175.900 -0.204 0.000 1.166 82 Y CA 1.315 59.303 58.100 -0.186 0.000 1.181 82 Y CB -1.372 37.023 38.460 -0.109 0.000 0.976 82 Y HN 0.109 nan 8.280 nan 0.000 0.520 83 G N -0.415 108.352 108.800 -0.054 0.000 2.479 83 G HA2 -0.263 3.718 3.960 0.034 0.000 0.220 83 G HA3 -0.263 3.718 3.960 0.034 0.000 0.220 83 G C 1.807 176.603 174.900 -0.174 0.000 1.115 83 G CA 0.741 45.778 45.100 -0.105 0.000 0.757 83 G HN 0.360 nan 8.290 nan 0.000 0.560 84 R N -1.239 119.051 120.500 -0.350 0.000 2.280 84 R HA 0.222 4.582 4.340 0.034 0.000 0.195 84 R C -0.077 176.108 176.300 -0.193 0.000 0.935 84 R CA -0.552 55.286 56.100 -0.436 0.000 1.033 84 R CB 0.030 29.670 30.300 -1.100 0.000 0.964 84 R HN 0.180 nan 8.270 nan 0.000 0.489 85 L N 1.419 122.558 121.223 -0.140 0.000 2.490 85 L HA 0.095 4.456 4.340 0.034 0.000 0.274 85 L C 0.452 177.368 176.870 0.076 0.000 1.201 85 L CA 1.047 55.918 54.840 0.053 0.000 0.869 85 L CB 0.278 42.355 42.059 0.030 0.000 1.123 85 L HN -0.006 nan 8.230 nan 0.000 0.484 86 R N 0.788 121.363 120.500 0.126 0.000 2.905 86 R HA 0.356 4.717 4.340 0.034 0.000 0.260 86 R C 0.808 177.194 176.300 0.144 0.000 1.086 86 R CA -0.762 55.423 56.100 0.142 0.000 0.978 86 R CB 1.251 31.651 30.300 0.166 0.000 1.215 86 R HN 0.772 nan 8.270 nan 0.000 0.480 87 H N -0.625 118.454 119.070 0.015 0.000 2.329 87 H HA 0.073 4.650 4.556 0.034 0.000 0.306 87 H C 0.871 176.203 175.328 0.007 0.000 1.062 87 H CA 1.337 57.386 56.048 0.002 0.000 1.364 87 H CB -0.245 29.516 29.762 -0.001 0.000 1.409 87 H HN 0.661 nan 8.280 nan 0.000 0.519 88 G N 0.954 109.363 108.800 -0.651 0.000 3.639 88 G HA2 0.164 4.144 3.960 0.034 0.000 0.279 88 G HA3 0.164 4.144 3.960 0.034 0.000 0.279 88 G C -0.224 174.555 174.900 -0.202 0.000 1.312 88 G CA -0.381 44.442 45.100 -0.462 0.000 1.355 88 G HN 0.489 nan 8.290 nan 0.000 0.595 89 Q N 0.502 120.218 119.800 -0.141 0.000 2.323 89 Q HA 0.461 4.821 4.340 0.034 0.000 0.271 89 Q C -1.166 174.759 176.000 -0.124 0.000 1.048 89 Q CA -0.803 54.949 55.803 -0.086 0.000 0.792 89 Q CB 1.846 30.578 28.738 -0.008 0.000 1.280 89 Q HN 0.176 nan 8.270 nan 0.000 0.441 90 I N 4.063 124.556 120.570 -0.127 0.000 2.325 90 I HA 0.234 4.424 4.170 0.034 0.000 0.291 90 I C -0.442 175.623 176.117 -0.086 0.000 1.019 90 I CA -0.501 60.706 61.300 -0.156 0.000 1.302 90 I CB 1.058 38.978 38.000 -0.134 0.000 1.401 90 I HN 0.460 nan 8.210 nan 0.000 0.485 91 L N 7.782 128.959 121.223 -0.075 0.000 2.313 91 L HA 0.583 4.944 4.340 0.034 0.000 0.283 91 L C -1.474 175.409 176.870 0.023 0.000 1.013 91 L CA -0.156 54.665 54.840 -0.032 0.000 0.816 91 L CB 1.104 43.161 42.059 -0.005 0.000 1.236 91 L HN 0.414 nan 8.230 nan 0.000 0.419 92 F N 4.995 124.820 119.950 -0.209 0.000 2.577 92 F HA 0.742 5.290 4.527 0.035 0.000 0.344 92 F C -0.423 175.013 175.800 -0.606 0.000 1.145 92 F CA -0.258 57.571 58.000 -0.285 0.000 0.996 92 F CB 1.290 40.229 39.000 -0.102 0.000 1.248 92 F HN 0.646 nan 8.300 nan 0.000 0.447 93 T N 4.509 118.524 114.554 -0.897 0.000 2.693 93 T HA 0.428 4.799 4.350 0.034 0.000 0.304 93 T C -1.366 172.655 174.700 -1.131 0.000 1.471 93 T CA -0.515 60.767 62.100 -1.365 0.000 0.993 93 T CB 0.466 69.038 68.868 -0.493 0.000 1.554 93 T HN 0.158 nan 8.240 nan 0.000 0.496 94 F N 2.566 122.172 119.950 -0.574 0.000 2.541 94 F HA 0.296 4.845 4.527 0.036 0.000 0.378 94 F C 1.312 176.993 175.800 -0.197 0.000 1.068 94 F CA -0.134 57.722 58.000 -0.239 0.000 1.199 94 F CB 0.491 39.498 39.000 0.012 0.000 1.091 94 F HN 0.363 nan 8.300 nan 0.000 0.555 95 L N 1.918 123.102 121.223 -0.065 0.000 2.379 95 L HA 0.091 4.452 4.340 0.034 0.000 0.190 95 L C 0.244 177.143 176.870 0.048 0.000 1.111 95 L CA -0.049 54.779 54.840 -0.020 0.000 0.820 95 L CB -0.268 41.768 42.059 -0.038 0.000 1.046 95 L HN 0.615 nan 8.230 nan 0.000 0.485 96 H N -0.483 118.638 119.070 0.085 0.000 2.672 96 H HA -0.160 4.417 4.556 0.035 0.000 0.325 96 H C 1.058 176.408 175.328 0.036 0.000 1.158 96 H CA 0.056 56.136 56.048 0.052 0.000 1.134 96 H CB -1.738 28.044 29.762 0.033 0.000 1.553 96 H HN 0.214 nan 8.280 nan 0.000 0.419 97 L N -0.523 120.754 121.223 0.090 0.000 2.083 97 L HA -0.218 4.142 4.340 0.034 0.000 0.209 97 L C 2.774 179.676 176.870 0.053 0.000 1.083 97 L CA 1.226 56.099 54.840 0.055 0.000 0.752 97 L CB -0.591 41.481 42.059 0.023 0.000 0.899 97 L HN 0.726 nan 8.230 nan 0.000 0.433 98 A N 0.485 123.343 122.820 0.063 0.000 1.940 98 A HA -0.295 4.046 4.320 0.034 0.000 0.221 98 A C 2.311 179.923 177.584 0.046 0.000 1.190 98 A CA 2.241 54.309 52.037 0.052 0.000 0.647 98 A CB -0.635 18.402 19.000 0.061 0.000 0.821 98 A HN 0.457 nan 8.150 nan 0.000 0.457 99 A N -1.863 120.994 122.820 0.062 0.000 2.251 99 A HA 0.451 4.791 4.320 0.034 0.000 0.209 99 A C 0.994 178.598 177.584 0.034 0.000 1.187 99 A CA 0.984 53.043 52.037 0.037 0.000 0.823 99 A CB -0.214 18.797 19.000 0.018 0.000 0.846 99 A HN 0.844 nan 8.150 nan 0.000 0.486 100 S N -1.564 114.160 115.700 0.040 0.000 2.673 100 S HA 0.493 4.984 4.470 0.034 0.000 0.256 100 S C 0.975 175.582 174.600 0.013 0.000 1.141 100 S CA 0.445 58.665 58.200 0.034 0.000 1.109 100 S CB 0.728 63.963 63.200 0.058 0.000 1.101 100 S HN 0.689 nan 8.310 nan 0.000 0.471 101 R N 2.824 123.327 120.500 0.004 0.000 2.081 101 R HA 0.130 4.491 4.340 0.034 0.000 0.235 101 R C 2.503 178.780 176.300 -0.037 0.000 1.131 101 R CA 2.425 58.517 56.100 -0.013 0.000 0.960 101 R CB -1.714 28.581 30.300 -0.009 0.000 0.856 101 R HN 1.161 nan 8.270 nan 0.000 0.436 102 A N 0.118 122.925 122.820 -0.023 0.000 1.873 102 A HA -0.213 4.127 4.320 0.034 0.000 0.218 102 A C 2.692 180.153 177.584 -0.205 0.000 1.193 102 A CA 1.662 53.668 52.037 -0.051 0.000 0.629 102 A CB -1.449 17.590 19.000 0.065 0.000 0.826 102 A HN 0.718 nan 8.150 nan 0.000 0.447 103 C N -0.841 118.380 119.300 -0.132 0.000 2.376 103 C HA -0.168 4.313 4.460 0.034 0.000 0.275 103 C C 3.130 178.002 174.990 -0.196 0.000 1.200 103 C CA 2.126 61.032 59.018 -0.186 0.000 1.756 103 C CB -1.570 26.169 27.740 -0.000 0.000 2.050 103 C HN 0.706 nan 8.230 nan 0.000 0.460 104 T N 0.231 114.721 114.554 -0.107 0.000 2.684 104 T HA -0.183 4.188 4.350 0.034 0.000 0.267 104 T C 1.318 175.950 174.700 -0.113 0.000 1.036 104 T CA 1.861 63.912 62.100 -0.082 0.000 1.148 104 T CB -0.506 68.335 68.868 -0.045 0.000 0.863 104 T HN 0.582 nan 8.240 nan 0.000 0.436 105 D N 1.646 121.966 120.400 -0.133 0.000 2.103 105 D HA -0.103 4.558 4.640 0.034 0.000 0.190 105 D C 2.540 178.734 176.300 -0.176 0.000 0.997 105 D CA 1.546 55.466 54.000 -0.133 0.000 0.833 105 D CB -0.592 40.133 40.800 -0.125 0.000 0.961 105 D HN 0.415 nan 8.370 nan 0.000 0.447 106 A N 1.390 124.026 122.820 -0.306 0.000 1.958 106 A HA -0.196 4.144 4.320 0.034 0.000 0.221 106 A C 2.308 179.771 177.584 -0.201 0.000 1.178 106 A CA 1.148 52.971 52.037 -0.356 0.000 0.642 106 A CB -0.665 17.846 19.000 -0.815 0.000 0.816 106 A HN 0.186 nan 8.150 nan 0.000 0.453 107 L N -0.606 120.516 121.223 -0.169 0.000 2.005 107 L HA -0.167 4.193 4.340 0.034 0.000 0.207 107 L C 2.718 179.545 176.870 -0.072 0.000 1.072 107 L CA 2.254 57.038 54.840 -0.093 0.000 0.744 107 L CB -1.379 40.635 42.059 -0.075 0.000 0.895 107 L HN 0.616 nan 8.230 nan 0.000 0.433 108 L N -2.272 118.906 121.223 -0.075 0.000 2.093 108 L HA -0.101 4.260 4.340 0.034 0.000 0.208 108 L C 2.157 178.991 176.870 -0.061 0.000 1.085 108 L CA 1.255 56.058 54.840 -0.062 0.000 0.755 108 L CB -1.121 40.905 42.059 -0.055 0.000 0.904 108 L HN 0.070 nan 8.230 nan 0.000 0.435 109 D N 1.117 121.476 120.400 -0.069 0.000 2.106 109 D HA -0.179 4.481 4.640 0.034 0.000 0.191 109 D C 2.379 178.650 176.300 -0.047 0.000 0.997 109 D CA 2.148 56.112 54.000 -0.060 0.000 0.834 109 D CB -0.199 40.558 40.800 -0.072 0.000 0.956 109 D HN 0.590 nan 8.370 nan 0.000 0.448 110 S N -0.986 114.688 115.700 -0.044 0.000 2.603 110 S HA 0.239 4.730 4.470 0.034 0.000 0.220 110 S C 1.733 176.334 174.600 0.002 0.000 0.967 110 S CA 0.612 58.801 58.200 -0.018 0.000 0.920 110 S CB 0.319 63.512 63.200 -0.012 0.000 0.773 110 S HN 0.379 nan 8.310 nan 0.000 0.529 111 G N 1.474 110.260 108.800 -0.022 0.000 2.179 111 G HA2 -0.293 3.688 3.960 0.034 0.000 0.257 111 G HA3 -0.293 3.688 3.960 0.034 0.000 0.257 111 G C 0.159 175.046 174.900 -0.021 0.000 1.010 111 G CA 0.524 45.605 45.100 -0.031 0.000 0.736 111 G HN 0.772 nan 8.290 nan 0.000 0.513 112 T N 0.179 114.723 114.554 -0.017 0.000 2.916 112 T HA 0.458 4.829 4.350 0.034 0.000 0.303 112 T C 0.915 175.569 174.700 -0.077 0.000 1.025 112 T CA 1.071 63.154 62.100 -0.028 0.000 1.142 112 T CB 0.779 69.649 68.868 0.004 0.000 0.947 112 T HN 0.942 nan 8.240 nan 0.000 0.544 113 T N 3.377 117.835 114.554 -0.159 0.000 2.727 113 T HA 0.506 4.877 4.350 0.034 0.000 0.298 113 T C -0.113 174.416 174.700 -0.286 0.000 0.942 113 T CA -0.640 61.263 62.100 -0.327 0.000 0.997 113 T CB -0.222 68.148 68.868 -0.830 0.000 0.917 113 T HN 0.722 nan 8.240 nan 0.000 0.487 114 S N 5.458 121.045 115.700 -0.189 0.000 2.513 114 S HA 0.762 5.252 4.470 0.034 0.000 0.299 114 S C -0.618 173.927 174.600 -0.092 0.000 1.087 114 S CA -0.928 57.204 58.200 -0.115 0.000 1.012 114 S CB 0.967 64.132 63.200 -0.058 0.000 1.044 114 S HN 0.722 nan 8.310 nan 0.000 0.485 115 I N 2.116 122.652 120.570 -0.056 0.000 2.509 115 I HA 0.629 4.820 4.170 0.034 0.000 0.293 115 I C 0.008 176.191 176.117 0.111 0.000 1.020 115 I CA -1.109 60.181 61.300 -0.017 0.000 1.088 115 I CB 2.034 39.933 38.000 -0.167 0.000 1.267 115 I HN 0.878 nan 8.210 nan 0.000 0.430 116 A N 4.596 127.462 122.820 0.077 0.000 2.276 116 A HA 0.462 4.803 4.320 0.034 0.000 0.316 116 A C 0.129 177.783 177.584 0.117 0.000 1.229 116 A CA -0.383 51.669 52.037 0.024 0.000 0.851 116 A CB 0.326 19.321 19.000 -0.009 0.000 1.165 116 A HN 0.686 nan 8.150 nan 0.000 0.513 117 Y N 1.385 121.613 120.300 -0.121 0.000 2.193 117 Y HA -0.206 4.365 4.550 0.034 0.000 0.285 117 Y C 2.468 178.331 175.900 -0.062 0.000 1.166 117 Y CA 2.028 59.947 58.100 -0.302 0.000 1.181 117 Y CB -0.125 37.719 38.460 -1.025 0.000 0.976 117 Y HN 0.829 nan 8.280 nan 0.000 0.520 118 E N -0.179 120.175 120.200 0.257 0.000 2.478 118 E HA -0.050 4.321 4.350 0.034 0.000 0.194 118 E C 1.162 177.844 176.600 0.137 0.000 1.045 118 E CA 1.302 57.867 56.400 0.276 0.000 0.868 118 E CB -0.725 29.130 29.700 0.259 0.000 0.885 118 E HN 0.533 nan 8.360 nan 0.000 0.505 119 T N -1.884 112.726 114.554 0.094 0.000 3.023 119 T HA 0.219 4.590 4.350 0.034 0.000 0.253 119 T C 0.836 175.562 174.700 0.043 0.000 1.038 119 T CA -0.308 61.829 62.100 0.062 0.000 0.962 119 T CB -0.025 68.871 68.868 0.046 0.000 1.018 119 T HN -0.070 nan 8.240 nan 0.000 0.521 120 V N 2.536 122.470 119.914 0.033 0.000 2.475 120 V HA 0.173 4.313 4.120 0.034 0.000 0.292 120 V C 0.048 176.135 176.094 -0.012 0.000 1.003 120 V CA 0.477 62.755 62.300 -0.036 0.000 1.120 120 V CB 0.167 31.891 31.823 -0.164 0.000 0.937 120 V HN 0.553 nan 8.190 nan 0.000 0.476 121 Q N 3.022 122.826 119.800 0.006 0.000 2.285 121 Q HA 0.410 4.771 4.340 0.034 0.000 0.269 121 Q C -0.202 175.825 176.000 0.045 0.000 1.030 121 Q CA -0.602 55.220 55.803 0.032 0.000 0.788 121 Q CB 2.324 31.084 28.738 0.036 0.000 1.266 121 Q HN 0.889 nan 8.270 nan 0.000 0.438 122 T N -0.738 113.852 114.554 0.060 0.000 2.882 122 T HA 0.415 4.786 4.350 0.034 0.000 0.287 122 T C 1.341 176.071 174.700 0.050 0.000 1.014 122 T CA 0.056 62.197 62.100 0.068 0.000 1.049 122 T CB 1.317 70.233 68.868 0.079 0.000 1.001 122 T HN 0.657 nan 8.240 nan 0.000 0.525 123 A N 1.672 124.519 122.820 0.045 0.000 1.958 123 A HA -0.195 4.146 4.320 0.034 0.000 0.221 123 A C 1.863 179.465 177.584 0.031 0.000 1.178 123 A CA 2.137 54.194 52.037 0.034 0.000 0.642 123 A CB -1.235 17.783 19.000 0.030 0.000 0.816 123 A HN 1.019 nan 8.150 nan 0.000 0.453 124 D N -1.981 118.438 120.400 0.032 0.000 2.352 124 D HA 0.260 4.920 4.640 0.034 0.000 0.232 124 D C 1.176 177.494 176.300 0.031 0.000 1.055 124 D CA 1.082 55.099 54.000 0.029 0.000 0.891 124 D CB -0.766 40.050 40.800 0.027 0.000 0.897 124 D HN 0.918 nan 8.370 nan 0.000 0.529 125 G N -0.637 108.184 108.800 0.034 0.000 2.179 125 G HA2 -0.241 3.739 3.960 0.034 0.000 0.260 125 G HA3 -0.241 3.739 3.960 0.034 0.000 0.260 125 G C 0.586 175.510 174.900 0.040 0.000 0.977 125 G CA 0.294 45.415 45.100 0.035 0.000 0.641 125 G HN 0.900 nan 8.290 nan 0.000 0.533 126 A N -0.173 122.673 122.820 0.042 0.000 2.498 126 A HA 0.594 4.934 4.320 0.034 0.000 0.239 126 A C 0.566 178.183 177.584 0.055 0.000 1.068 126 A CA 0.518 52.584 52.037 0.048 0.000 0.766 126 A CB 0.242 19.271 19.000 0.049 0.000 1.003 126 A HN 0.981 nan 8.150 nan 0.000 0.497 127 L N 4.510 125.769 121.223 0.060 0.000 2.417 127 L HA 0.282 4.643 4.340 0.034 0.000 0.258 127 L C -1.368 175.546 176.870 0.073 0.000 1.088 127 L CA -1.241 53.639 54.840 0.066 0.000 0.975 127 L CB 1.385 43.490 42.059 0.077 0.000 1.341 127 L HN 0.615 nan 8.230 nan 0.000 0.431 128 P HA -0.100 nan 4.420 nan 0.000 0.230 128 P C 1.159 178.501 177.300 0.070 0.000 1.158 128 P CA 0.976 64.128 63.100 0.086 0.000 0.769 128 P CB 0.413 32.194 31.700 0.134 0.000 0.807 129 L N -1.809 119.435 121.223 0.036 0.000 2.477 129 L HA 0.116 4.476 4.340 0.034 0.000 0.220 129 L C 2.574 179.522 176.870 0.131 0.000 1.106 129 L CA 0.245 55.072 54.840 -0.020 0.000 0.851 129 L CB -0.536 41.383 42.059 -0.232 0.000 0.994 129 L HN -0.108 nan 8.230 nan 0.000 0.462 130 L N -0.104 121.232 121.223 0.188 0.000 2.131 130 L HA -0.039 4.321 4.340 0.034 0.000 0.206 130 L C 2.856 179.809 176.870 0.137 0.000 1.087 130 L CA 0.835 55.803 54.840 0.214 0.000 0.767 130 L CB -0.320 41.840 42.059 0.168 0.000 0.917 130 L HN 0.249 nan 8.230 nan 0.000 0.441 131 A N 1.201 124.085 122.820 0.105 0.000 1.881 131 A HA -0.223 4.117 4.320 0.034 0.000 0.219 131 A C -0.259 177.378 177.584 0.089 0.000 1.215 131 A CA 2.374 54.462 52.037 0.086 0.000 0.648 131 A CB -2.060 16.984 19.000 0.073 0.000 0.832 131 A HN 0.315 nan 8.150 nan 0.000 0.455 132 P HA -0.105 nan 4.420 nan 0.000 0.221 132 P C 1.492 178.852 177.300 0.100 0.000 1.150 132 P CA 1.008 64.161 63.100 0.089 0.000 0.800 132 P CB -0.108 31.639 31.700 0.079 0.000 0.787 133 M N -1.096 118.574 119.600 0.118 0.000 2.254 133 M HA -0.035 4.466 4.480 0.034 0.000 0.265 133 M C 2.003 178.349 176.300 0.076 0.000 1.066 133 M CA 1.469 56.833 55.300 0.106 0.000 1.123 133 M CB -1.831 30.837 32.600 0.113 0.000 1.388 133 M HN -0.108 nan 8.290 nan 0.000 0.425 134 S N 0.536 116.280 115.700 0.074 0.000 2.368 134 S HA -0.135 4.355 4.470 0.034 0.000 0.225 134 S C 1.848 176.493 174.600 0.075 0.000 1.030 134 S CA 1.185 59.423 58.200 0.065 0.000 0.999 134 S CB -0.138 63.103 63.200 0.068 0.000 0.844 134 S HN 0.509 nan 8.310 nan 0.000 0.459 135 E N 0.453 120.706 120.200 0.089 0.000 2.051 135 E HA -0.115 4.255 4.350 0.034 0.000 0.192 135 E C 2.119 178.766 176.600 0.078 0.000 0.991 135 E CA 1.232 57.691 56.400 0.099 0.000 0.799 135 E CB -0.205 29.558 29.700 0.105 0.000 0.748 135 E HN 0.229 nan 8.360 nan 0.000 0.449 136 V N 1.354 121.314 119.914 0.076 0.000 2.287 136 V HA -0.314 3.827 4.120 0.034 0.000 0.248 136 V C 2.327 178.456 176.094 0.059 0.000 1.053 136 V CA 1.955 64.297 62.300 0.070 0.000 1.027 136 V CB -0.794 31.078 31.823 0.083 0.000 0.646 136 V HN 0.355 nan 8.190 nan 0.000 0.447 137 A N 0.380 123.235 122.820 0.057 0.000 1.908 137 A HA -0.136 4.204 4.320 0.034 0.000 0.218 137 A C 2.413 180.014 177.584 0.028 0.000 1.181 137 A CA 2.149 54.213 52.037 0.045 0.000 0.627 137 A CB -1.278 17.743 19.000 0.035 0.000 0.818 137 A HN 0.547 nan 8.150 nan 0.000 0.445 138 G N -0.835 107.983 108.800 0.029 0.000 2.404 138 G HA2 -0.205 3.775 3.960 0.034 0.000 0.215 138 G HA3 -0.205 3.775 3.960 0.034 0.000 0.215 138 G C 1.772 176.668 174.900 -0.008 0.000 1.174 138 G CA 0.850 45.957 45.100 0.012 0.000 0.780 138 G HN 0.551 nan 8.290 nan 0.000 0.537 139 R N -0.368 120.135 120.500 0.004 0.000 2.081 139 R HA 0.086 4.447 4.340 0.034 0.000 0.235 139 R C 2.631 178.925 176.300 -0.011 0.000 1.131 139 R CA 0.815 56.910 56.100 -0.007 0.000 0.960 139 R CB -0.472 29.835 30.300 0.011 0.000 0.856 139 R HN 0.307 nan 8.270 nan 0.000 0.436 140 L N 0.140 121.365 121.223 0.003 0.000 2.012 140 L HA -0.218 4.143 4.340 0.034 0.000 0.210 140 L C 2.644 179.489 176.870 -0.043 0.000 1.073 140 L CA 1.332 56.172 54.840 -0.001 0.000 0.748 140 L CB -0.557 41.523 42.059 0.034 0.000 0.891 140 L HN 0.278 nan 8.230 nan 0.000 0.431 141 A N -0.136 122.653 122.820 -0.050 0.000 1.892 141 A HA -0.299 4.042 4.320 0.034 0.000 0.218 141 A C 2.467 179.989 177.584 -0.103 0.000 1.188 141 A CA 2.134 54.114 52.037 -0.096 0.000 0.631 141 A CB -0.864 18.099 19.000 -0.061 0.000 0.822 141 A HN 0.485 nan 8.150 nan 0.000 0.447 142 A N -0.839 121.939 122.820 -0.070 0.000 1.902 142 A HA -0.216 4.125 4.320 0.034 0.000 0.217 142 A C 2.132 179.687 177.584 -0.049 0.000 1.181 142 A CA 1.686 53.684 52.037 -0.064 0.000 0.623 142 A CB -0.585 18.378 19.000 -0.063 0.000 0.818 142 A HN 0.699 nan 8.150 nan 0.000 0.443 143 Q N -0.258 119.519 119.800 -0.039 0.000 2.046 143 Q HA -0.127 4.233 4.340 0.034 0.000 0.200 143 Q C 2.249 178.249 176.000 0.001 0.000 0.975 143 Q CA 2.037 57.832 55.803 -0.013 0.000 0.836 143 Q CB -0.621 28.110 28.738 -0.012 0.000 0.896 143 Q HN 0.753 nan 8.270 nan 0.000 0.428 144 V N -1.879 117.996 119.914 -0.066 0.000 2.453 144 V HA -0.015 4.126 4.120 0.034 0.000 0.247 144 V C 2.068 178.157 176.094 -0.009 0.000 1.048 144 V CA 1.932 64.184 62.300 -0.079 0.000 1.049 144 V CB -1.440 30.145 31.823 -0.397 0.000 0.672 144 V HN 0.314 nan 8.190 nan 0.000 0.457 145 G N 0.271 109.009 108.800 -0.104 0.000 2.446 145 G HA2 -0.193 3.788 3.960 0.034 0.000 0.217 145 G HA3 -0.193 3.788 3.960 0.034 0.000 0.217 145 G C 1.780 176.697 174.900 0.029 0.000 1.168 145 G CA 1.495 46.570 45.100 -0.042 0.000 0.771 145 G HN 0.918 nan 8.290 nan 0.000 0.551 146 A N -0.069 122.763 122.820 0.020 0.000 1.917 146 A HA -0.125 4.216 4.320 0.034 0.000 0.219 146 A C 2.246 179.851 177.584 0.036 0.000 1.182 146 A CA 1.888 53.937 52.037 0.020 0.000 0.633 146 A CB -0.736 18.275 19.000 0.018 0.000 0.819 146 A HN 0.495 nan 8.150 nan 0.000 0.448 147 Y N -0.200 120.069 120.300 -0.051 0.000 2.163 147 Y HA -0.194 4.376 4.550 0.033 0.000 0.288 147 Y C 2.418 178.211 175.900 -0.179 0.000 1.136 147 Y CA 2.163 60.191 58.100 -0.121 0.000 1.147 147 Y CB -0.213 38.153 38.460 -0.156 0.000 0.987 147 Y HN 0.487 nan 8.280 nan 0.000 0.509 148 H N -0.879 118.284 119.070 0.154 0.000 2.556 148 H HA -0.021 4.554 4.556 0.031 0.000 0.268 148 H C 1.623 176.957 175.328 0.011 0.000 0.996 148 H CA 0.599 56.712 56.048 0.108 0.000 1.157 148 H CB 0.299 30.167 29.762 0.178 0.000 1.355 148 H HN 0.308 nan 8.280 nan 0.000 0.597 149 L N 0.623 121.866 121.223 0.033 0.000 2.492 149 L HA 0.079 4.439 4.340 0.034 0.000 0.223 149 L C 0.732 177.569 176.870 -0.056 0.000 1.132 149 L CA 0.581 55.418 54.840 -0.005 0.000 0.850 149 L CB -0.304 41.744 42.059 -0.018 0.000 0.966 149 L HN 0.070 nan 8.230 nan 0.000 0.454 150 M N -0.834 118.690 119.600 -0.126 0.000 2.228 150 M HA 0.081 4.581 4.480 0.034 0.000 0.351 150 M C 1.489 177.731 176.300 -0.097 0.000 1.233 150 M CA 0.035 55.244 55.300 -0.151 0.000 1.129 150 M CB 0.523 32.960 32.600 -0.272 0.000 1.604 150 M HN -0.023 nan 8.290 nan 0.000 0.457 151 R N 1.020 121.478 120.500 -0.070 0.000 2.117 151 R HA -0.130 4.231 4.340 0.034 0.000 0.243 151 R C 1.735 178.014 176.300 -0.035 0.000 1.143 151 R CA 1.729 57.806 56.100 -0.039 0.000 0.968 151 R CB -0.461 29.819 30.300 -0.033 0.000 0.863 151 R HN 0.792 nan 8.270 nan 0.000 0.444 152 T N 0.998 115.515 114.554 -0.062 0.000 2.897 152 T HA -0.112 4.259 4.350 0.034 0.000 0.271 152 T C 1.220 175.900 174.700 -0.033 0.000 1.084 152 T CA 1.130 63.196 62.100 -0.056 0.000 1.123 152 T CB 0.026 68.837 68.868 -0.095 0.000 0.865 152 T HN 0.261 nan 8.240 nan 0.000 0.496 153 Q N -0.792 118.985 119.800 -0.038 0.000 2.194 153 Q HA 0.351 4.712 4.340 0.034 0.000 0.214 153 Q C 1.561 177.622 176.000 0.101 0.000 0.838 153 Q CA 0.515 56.344 55.803 0.044 0.000 0.972 153 Q CB 0.924 29.670 28.738 0.013 0.000 1.131 153 Q HN 0.558 nan 8.270 nan 0.000 0.498 154 G N 0.226 109.059 108.800 0.056 0.000 2.213 154 G HA2 -0.236 3.745 3.960 0.034 0.000 0.236 154 G HA3 -0.236 3.745 3.960 0.034 0.000 0.236 154 G C 0.565 175.496 174.900 0.051 0.000 0.991 154 G CA -0.158 44.978 45.100 0.061 0.000 0.629 154 G HN 0.584 nan 8.290 nan 0.000 0.517 155 G N -0.302 108.525 108.800 0.045 0.000 2.616 155 G HA2 0.494 4.474 3.960 0.034 0.000 0.268 155 G HA3 0.494 4.474 3.960 0.034 0.000 0.268 155 G C 1.002 175.904 174.900 0.004 0.000 1.213 155 G CA 0.397 45.514 45.100 0.029 0.000 0.926 155 G HN 0.941 nan 8.290 nan 0.000 0.523 156 R N -0.839 119.659 120.500 -0.003 0.000 2.285 156 R HA 0.178 4.539 4.340 0.034 0.000 0.213 156 R C 1.250 177.538 176.300 -0.021 0.000 1.068 156 R CA 0.902 56.995 56.100 -0.011 0.000 1.004 156 R CB -0.251 30.041 30.300 -0.013 0.000 0.873 156 R HN 1.417 nan 8.270 nan 0.000 0.467 157 G N 0.841 109.624 108.800 -0.029 0.000 2.255 157 G HA2 -0.215 3.765 3.960 0.034 0.000 0.239 157 G HA3 -0.215 3.765 3.960 0.034 0.000 0.239 157 G C -0.253 174.622 174.900 -0.040 0.000 1.083 157 G CA 0.088 45.164 45.100 -0.040 0.000 0.826 157 G HN 0.593 nan 8.290 nan 0.000 0.493 158 V N -1.508 118.381 119.914 -0.041 0.000 2.513 158 V HA 0.892 5.032 4.120 0.034 0.000 0.299 158 V C 0.417 176.484 176.094 -0.045 0.000 1.035 158 V CA -1.522 60.754 62.300 -0.040 0.000 0.889 158 V CB 1.877 33.678 31.823 -0.036 0.000 0.988 158 V HN 0.947 nan 8.190 nan 0.000 0.440 159 L N 6.575 127.772 121.223 -0.043 0.000 2.380 159 L HA 0.336 4.696 4.340 0.034 0.000 0.273 159 L C 1.359 178.206 176.870 -0.040 0.000 1.138 159 L CA 0.207 55.021 54.840 -0.043 0.000 0.832 159 L CB 1.166 43.202 42.059 -0.038 0.000 1.124 159 L HN 0.843 nan 8.230 nan 0.000 0.454 160 M N 3.355 122.932 119.600 -0.039 0.000 2.088 160 M HA -0.156 4.344 4.480 0.034 0.000 0.256 160 M C 1.533 177.809 176.300 -0.041 0.000 1.071 160 M CA 2.182 57.457 55.300 -0.041 0.000 1.097 160 M CB -1.531 31.046 32.600 -0.038 0.000 1.315 160 M HN 0.857 nan 8.290 nan 0.000 0.406 161 G N -1.283 107.497 108.800 -0.034 0.000 3.088 161 G HA2 0.405 4.386 3.960 0.034 0.000 0.217 161 G HA3 0.405 4.386 3.960 0.034 0.000 0.217 161 G C 0.840 175.724 174.900 -0.027 0.000 1.159 161 G CA 0.498 45.579 45.100 -0.031 0.000 0.760 161 G HN 0.797 nan 8.290 nan 0.000 0.550 162 G N -0.824 107.960 108.800 -0.028 0.000 2.641 162 G HA2 0.109 4.089 3.960 0.034 0.000 0.254 162 G HA3 0.109 4.089 3.960 0.034 0.000 0.254 162 G C 0.015 174.903 174.900 -0.020 0.000 1.315 162 G CA 0.634 45.719 45.100 -0.024 0.000 0.907 162 G HN 1.573 nan 8.290 nan 0.000 0.572 163 V N -4.472 115.432 119.914 -0.017 0.000 3.181 163 V HA 0.842 4.982 4.120 0.034 0.000 0.308 163 V C -2.664 173.424 176.094 -0.010 0.000 1.214 163 V CA -1.788 60.504 62.300 -0.013 0.000 1.053 163 V CB 1.544 33.359 31.823 -0.013 0.000 1.069 163 V HN 0.853 nan 8.190 nan 0.000 0.441 164 P HA 0.339 nan 4.420 nan 0.000 0.261 164 P C 0.956 178.252 177.300 -0.006 0.000 1.173 164 P CA 2.120 65.217 63.100 -0.006 0.000 0.760 164 P CB 0.516 32.214 31.700 -0.004 0.000 0.783 165 G N 0.985 109.782 108.800 -0.005 0.000 2.217 165 G HA2 -0.184 3.797 3.960 0.034 0.000 0.246 165 G HA3 -0.184 3.797 3.960 0.034 0.000 0.246 165 G C -0.092 174.804 174.900 -0.007 0.000 0.990 165 G CA -0.065 45.032 45.100 -0.005 0.000 0.627 165 G HN 0.569 nan 8.290 nan 0.000 0.522 166 V N 0.762 120.671 119.914 -0.009 0.000 2.588 166 V HA 0.497 4.638 4.120 0.034 0.000 0.304 166 V C 0.422 176.507 176.094 -0.014 0.000 1.042 166 V CA -0.984 61.309 62.300 -0.012 0.000 0.877 166 V CB 1.893 33.708 31.823 -0.014 0.000 0.996 166 V HN 0.391 nan 8.190 nan 0.000 0.425 167 E N 5.985 126.176 120.200 -0.016 0.000 2.502 167 E HA 0.075 4.446 4.350 0.034 0.000 0.261 167 E C -2.046 174.539 176.600 -0.026 0.000 0.974 167 E CA -0.763 55.625 56.400 -0.020 0.000 0.936 167 E CB 0.745 30.433 29.700 -0.020 0.000 0.926 167 E HN 0.484 nan 8.360 nan 0.000 0.459 168 P HA 0.133 nan 4.420 nan 0.000 0.282 168 P C -1.210 176.062 177.300 -0.045 0.000 1.287 168 P CA -0.530 62.548 63.100 -0.038 0.000 0.792 168 P CB 0.585 32.260 31.700 -0.042 0.000 1.163 169 A N 0.103 122.893 122.820 -0.050 0.000 2.445 169 A HA 0.088 4.428 4.320 0.034 0.000 0.242 169 A C 0.378 177.920 177.584 -0.069 0.000 1.075 169 A CA 0.016 52.020 52.037 -0.055 0.000 0.777 169 A CB -0.544 18.424 19.000 -0.054 0.000 1.013 169 A HN 0.563 nan 8.150 nan 0.000 0.493 170 D N 2.023 122.382 120.400 -0.069 0.000 2.359 170 D HA 0.412 5.073 4.640 0.034 0.000 0.230 170 D C -1.025 175.225 176.300 -0.083 0.000 1.118 170 D CA 0.054 54.005 54.000 -0.083 0.000 0.844 170 D CB 0.998 41.756 40.800 -0.069 0.000 1.059 170 D HN 0.151 nan 8.370 nan 0.000 0.493 171 V N 4.171 124.026 119.914 -0.098 0.000 2.459 171 V HA 0.332 4.473 4.120 0.034 0.000 0.295 171 V C 0.265 176.306 176.094 -0.087 0.000 1.029 171 V CA -0.828 61.419 62.300 -0.090 0.000 0.874 171 V CB 1.744 33.510 31.823 -0.094 0.000 0.985 171 V HN 0.434 nan 8.190 nan 0.000 0.438 172 V N 4.318 124.190 119.914 -0.069 0.000 2.540 172 V HA 0.802 4.943 4.120 0.034 0.000 0.302 172 V C -0.766 175.308 176.094 -0.035 0.000 1.035 172 V CA -0.465 61.803 62.300 -0.053 0.000 0.873 172 V CB 1.953 33.751 31.823 -0.041 0.000 0.992 172 V HN 0.517 nan 8.190 nan 0.000 0.428 173 V N 6.969 126.865 119.914 -0.029 0.000 2.384 173 V HA 0.508 4.649 4.120 0.034 0.000 0.287 173 V C 0.052 176.148 176.094 0.004 0.000 1.020 173 V CA -0.383 61.909 62.300 -0.014 0.000 0.850 173 V CB 1.466 33.269 31.823 -0.033 0.000 0.987 173 V HN 0.843 nan 8.190 nan 0.000 0.436 174 I N 4.674 125.257 120.570 0.023 0.000 2.297 174 I HA 0.719 4.910 4.170 0.034 0.000 0.291 174 I C 0.720 176.843 176.117 0.011 0.000 1.033 174 I CA -0.031 61.282 61.300 0.023 0.000 1.253 174 I CB 1.156 39.187 38.000 0.052 0.000 1.396 174 I HN 0.863 nan 8.210 nan 0.000 0.476 175 G N 4.332 113.138 108.800 0.009 0.000 3.226 175 G HA2 0.137 4.117 3.960 0.034 0.000 0.685 175 G HA3 0.137 4.117 3.960 0.034 0.000 0.685 175 G C -0.307 174.615 174.900 0.038 0.000 1.207 175 G CA -0.313 44.795 45.100 0.015 0.000 0.877 175 G HN 0.878 nan 8.290 nan 0.000 0.585 176 A N 1.453 124.304 122.820 0.051 0.000 2.574 176 A HA 0.770 5.111 4.320 0.034 0.000 0.283 176 A C 1.490 179.134 177.584 0.099 0.000 1.270 176 A CA 1.253 53.342 52.037 0.086 0.000 0.945 176 A CB -0.090 18.962 19.000 0.086 0.000 1.127 176 A HN 2.108 nan 8.150 nan 0.000 0.522 177 G N -0.965 107.883 108.800 0.080 0.000 2.494 177 G HA2 0.327 4.307 3.960 0.034 0.000 0.270 177 G HA3 0.327 4.307 3.960 0.034 0.000 0.270 177 G C 1.001 175.971 174.900 0.117 0.000 1.423 177 G CA 0.687 45.833 45.100 0.076 0.000 1.055 177 G HN 0.148 nan 8.290 nan 0.000 0.536 178 T N 0.748 115.361 114.554 0.098 0.000 2.720 178 T HA -0.128 4.243 4.350 0.034 0.000 0.268 178 T C 2.729 177.535 174.700 0.177 0.000 1.037 178 T CA 1.984 64.168 62.100 0.140 0.000 1.144 178 T CB -0.434 68.493 68.868 0.098 0.000 0.864 178 T HN 0.584 nan 8.240 nan 0.000 0.444 179 A N 1.422 124.308 122.820 0.110 0.000 1.873 179 A HA 0.173 4.514 4.320 0.034 0.000 0.215 179 A C 2.666 180.294 177.584 0.073 0.000 1.186 179 A CA 1.760 53.845 52.037 0.079 0.000 0.616 179 A CB -1.376 17.649 19.000 0.041 0.000 0.823 179 A HN 0.507 nan 8.150 nan 0.000 0.442 180 G N -1.456 107.392 108.800 0.080 0.000 2.421 180 G HA2 -0.283 3.697 3.960 0.034 0.000 0.216 180 G HA3 -0.283 3.697 3.960 0.034 0.000 0.216 180 G C 1.565 176.512 174.900 0.078 0.000 1.171 180 G CA 1.299 46.435 45.100 0.061 0.000 0.775 180 G HN 0.646 nan 8.290 nan 0.000 0.543 181 Y N 1.895 122.217 120.300 0.037 0.000 2.165 181 Y HA -0.155 4.416 4.550 0.035 0.000 0.286 181 Y C 2.503 178.442 175.900 0.064 0.000 1.155 181 Y CA 2.251 60.390 58.100 0.066 0.000 1.164 181 Y CB -0.416 38.102 38.460 0.097 0.000 0.978 181 Y HN 0.252 nan 8.280 nan 0.000 0.513 182 N N 0.140 118.806 118.700 -0.056 0.000 2.216 182 N HA -0.068 4.693 4.740 0.034 0.000 0.183 182 N C 1.961 177.379 175.510 -0.154 0.000 1.017 182 N CA 1.183 54.137 53.050 -0.160 0.000 0.861 182 N CB -0.374 38.139 38.487 0.043 0.000 0.986 182 N HN 0.507 nan 8.380 nan 0.000 0.428 183 A N 0.865 123.629 122.820 -0.094 0.000 1.877 183 A HA 0.001 4.342 4.320 0.034 0.000 0.216 183 A C 2.279 179.776 177.584 -0.146 0.000 1.186 183 A CA 1.754 53.735 52.037 -0.093 0.000 0.620 183 A CB -1.095 17.870 19.000 -0.059 0.000 0.822 183 A HN 0.312 nan 8.150 nan 0.000 0.443 184 A N -0.191 122.520 122.820 -0.183 0.000 1.908 184 A HA -0.198 4.142 4.320 0.034 0.000 0.218 184 A C 2.262 179.635 177.584 -0.352 0.000 1.181 184 A CA 1.906 53.795 52.037 -0.248 0.000 0.627 184 A CB -0.542 18.312 19.000 -0.244 0.000 0.818 184 A HN 0.600 nan 8.150 nan 0.000 0.445 185 R N -0.314 119.942 120.500 -0.405 0.000 2.073 185 R HA -0.130 4.231 4.340 0.034 0.000 0.234 185 R C 1.836 178.037 176.300 -0.166 0.000 1.134 185 R CA 1.953 57.863 56.100 -0.316 0.000 0.952 185 R CB -0.333 29.785 30.300 -0.304 0.000 0.850 185 R HN 0.440 nan 8.270 nan 0.000 0.433 186 I N 1.222 121.707 120.570 -0.141 0.000 2.252 186 I HA -0.145 4.045 4.170 0.034 0.000 0.245 186 I C 2.657 178.722 176.117 -0.086 0.000 1.102 186 I CA 1.376 62.627 61.300 -0.083 0.000 1.385 186 I CB -1.693 36.271 38.000 -0.060 0.000 1.064 186 I HN 0.298 nan 8.210 nan 0.000 0.414 187 A N 1.329 124.083 122.820 -0.109 0.000 1.892 187 A HA -0.316 4.025 4.320 0.034 0.000 0.218 187 A C 2.201 179.719 177.584 -0.110 0.000 1.188 187 A CA 2.570 54.544 52.037 -0.104 0.000 0.631 187 A CB -1.191 17.738 19.000 -0.118 0.000 0.822 187 A HN 0.512 nan 8.150 nan 0.000 0.447 188 N N -0.296 118.311 118.700 -0.154 0.000 2.120 188 N HA -0.054 4.706 4.740 0.034 0.000 0.188 188 N C 1.754 177.221 175.510 -0.072 0.000 1.024 188 N CA 1.887 54.850 53.050 -0.144 0.000 0.852 188 N CB -0.617 37.722 38.487 -0.247 0.000 1.003 188 N HN 0.317 nan 8.380 nan 0.000 0.424 189 G N 0.004 108.774 108.800 -0.051 0.000 2.485 189 G HA2 -0.217 3.763 3.960 0.034 0.000 0.221 189 G HA3 -0.217 3.763 3.960 0.034 0.000 0.221 189 G C 1.198 176.087 174.900 -0.018 0.000 1.115 189 G CA 0.800 45.894 45.100 -0.011 0.000 0.751 189 G HN 0.378 nan 8.290 nan 0.000 0.567 190 M N 0.227 119.807 119.600 -0.034 0.000 2.494 190 M HA 0.280 4.780 4.480 0.034 0.000 0.232 190 M C 1.732 178.013 176.300 -0.031 0.000 1.137 190 M CA 0.608 55.891 55.300 -0.028 0.000 1.012 190 M CB 0.615 33.196 32.600 -0.031 0.000 1.567 190 M HN 0.326 nan 8.290 nan 0.000 0.486 191 G N 0.685 109.464 108.800 -0.035 0.000 2.175 191 G HA2 -0.193 3.788 3.960 0.034 0.000 0.244 191 G HA3 -0.193 3.788 3.960 0.034 0.000 0.244 191 G C 0.203 175.075 174.900 -0.047 0.000 0.982 191 G CA -0.016 45.065 45.100 -0.032 0.000 0.641 191 G HN 0.663 nan 8.290 nan 0.000 0.527 192 A N 0.100 122.883 122.820 -0.063 0.000 2.332 192 A HA 0.741 5.081 4.320 0.034 0.000 0.258 192 A C 0.865 178.387 177.584 -0.104 0.000 1.087 192 A CA 1.093 53.084 52.037 -0.078 0.000 0.802 192 A CB 0.513 19.464 19.000 -0.081 0.000 1.042 192 A HN 1.707 nan 8.150 nan 0.000 0.489 193 T N 0.490 114.970 114.554 -0.123 0.000 2.749 193 T HA 0.509 4.880 4.350 0.034 0.000 0.295 193 T C -0.559 174.005 174.700 -0.227 0.000 0.936 193 T CA -0.415 61.570 62.100 -0.191 0.000 1.060 193 T CB -0.209 68.534 68.868 -0.209 0.000 0.904 193 T HN 0.580 nan 8.240 nan 0.000 0.500 194 V N 5.246 125.003 119.914 -0.262 0.000 2.540 194 V HA 0.551 4.691 4.120 0.034 0.000 0.302 194 V C 0.267 176.246 176.094 -0.192 0.000 1.035 194 V CA -0.798 61.380 62.300 -0.204 0.000 0.873 194 V CB 2.118 33.825 31.823 -0.194 0.000 0.992 194 V HN 1.068 nan 8.190 nan 0.000 0.428 195 T N 3.922 118.403 114.554 -0.122 0.000 2.824 195 T HA 0.571 4.941 4.350 0.034 0.000 0.282 195 T C -0.608 174.079 174.700 -0.022 0.000 0.993 195 T CA -0.401 61.677 62.100 -0.037 0.000 0.967 195 T CB 1.757 70.614 68.868 -0.019 0.000 0.960 195 T HN 0.668 nan 8.240 nan 0.000 0.441 196 V N 4.588 124.508 119.914 0.010 0.000 2.513 196 V HA 0.804 4.944 4.120 0.034 0.000 0.299 196 V C -1.507 174.605 176.094 0.030 0.000 1.035 196 V CA -0.866 61.441 62.300 0.012 0.000 0.889 196 V CB 1.167 32.997 31.823 0.011 0.000 0.988 196 V HN 0.735 nan 8.190 nan 0.000 0.440 197 L N 6.319 127.552 121.223 0.015 0.000 2.322 197 L HA 0.756 5.117 4.340 0.034 0.000 0.281 197 L C -0.220 176.640 176.870 -0.016 0.000 1.014 197 L CA 0.122 54.962 54.840 0.000 0.000 0.815 197 L CB 1.627 43.679 42.059 -0.013 0.000 1.247 197 L HN 0.822 nan 8.230 nan 0.000 0.421 198 D N 1.347 121.724 120.400 -0.039 0.000 2.599 198 D HA 0.318 4.979 4.640 0.034 0.000 0.252 198 D C 0.247 176.461 176.300 -0.144 0.000 1.232 198 D CA -0.425 53.544 54.000 -0.053 0.000 0.819 198 D CB 2.274 43.080 40.800 0.011 0.000 1.401 198 D HN 0.499 nan 8.370 nan 0.000 0.429 199 I N -0.611 119.876 120.570 -0.139 0.000 3.728 199 I HA 0.283 4.474 4.170 0.034 0.000 0.307 199 I C 0.302 176.477 176.117 0.097 0.000 1.276 199 I CA -0.087 61.100 61.300 -0.187 0.000 1.285 199 I CB -0.059 37.846 38.000 -0.159 0.000 1.038 199 I HN 0.075 nan 8.210 nan 0.000 0.445 200 N N 2.003 120.751 118.700 0.080 0.000 2.469 200 N HA 0.341 5.102 4.740 0.034 0.000 0.239 200 N C 0.946 176.531 175.510 0.125 0.000 1.053 200 N CA -0.296 52.818 53.050 0.106 0.000 0.937 200 N CB 0.739 39.266 38.487 0.067 0.000 1.163 200 N HN 0.227 nan 8.380 nan 0.000 0.509 201 I N 1.982 122.646 120.570 0.156 0.000 2.454 201 I HA -0.235 3.955 4.170 0.034 0.000 0.254 201 I C 1.400 177.570 176.117 0.088 0.000 1.156 201 I CA 0.704 62.085 61.300 0.135 0.000 1.433 201 I CB -0.105 37.962 38.000 0.112 0.000 1.082 201 I HN 0.580 nan 8.210 nan 0.000 0.432 202 D N 1.294 121.736 120.400 0.070 0.000 2.117 202 D HA -0.180 4.480 4.640 0.034 0.000 0.197 202 D C 2.157 178.491 176.300 0.056 0.000 0.987 202 D CA 1.331 55.363 54.000 0.053 0.000 0.829 202 D CB -0.087 40.737 40.800 0.041 0.000 0.961 202 D HN 0.292 nan 8.370 nan 0.000 0.460 203 K N 0.211 120.649 120.400 0.063 0.000 2.097 203 K HA 0.008 4.349 4.320 0.034 0.000 0.205 203 K C 2.247 178.899 176.600 0.088 0.000 1.050 203 K CA 0.365 56.692 56.287 0.067 0.000 0.938 203 K CB -0.020 32.517 32.500 0.062 0.000 0.718 203 K HN 0.107 nan 8.250 nan 0.000 0.442 204 L N 0.133 121.412 121.223 0.094 0.000 2.131 204 L HA -0.164 4.197 4.340 0.034 0.000 0.210 204 L C 2.405 179.334 176.870 0.100 0.000 1.092 204 L CA 1.184 56.087 54.840 0.104 0.000 0.759 204 L CB -0.386 41.740 42.059 0.111 0.000 0.903 204 L HN 0.162 nan 8.230 nan 0.000 0.435 205 R N -0.173 120.376 120.500 0.081 0.000 2.081 205 R HA -0.161 4.199 4.340 0.034 0.000 0.235 205 R C 2.394 178.739 176.300 0.074 0.000 1.131 205 R CA 1.366 57.507 56.100 0.068 0.000 0.960 205 R CB -0.204 30.126 30.300 0.049 0.000 0.856 205 R HN 0.474 nan 8.270 nan 0.000 0.436 206 Q N 0.092 119.934 119.800 0.071 0.000 2.096 206 Q HA -0.176 4.184 4.340 0.034 0.000 0.204 206 Q C 2.021 178.101 176.000 0.133 0.000 0.982 206 Q CA 1.147 56.992 55.803 0.069 0.000 0.850 206 Q CB -0.070 28.693 28.738 0.042 0.000 0.901 206 Q HN 0.164 nan 8.270 nan 0.000 0.422 207 L N 0.958 122.295 121.223 0.190 0.000 2.083 207 L HA -0.192 4.168 4.340 0.034 0.000 0.209 207 L C 1.907 178.963 176.870 0.311 0.000 1.083 207 L CA 1.840 56.871 54.840 0.320 0.000 0.752 207 L CB -0.873 41.354 42.059 0.280 0.000 0.899 207 L HN 0.227 nan 8.230 nan 0.000 0.433 208 D N -0.896 119.618 120.400 0.190 0.000 2.144 208 D HA -0.131 4.530 4.640 0.034 0.000 0.200 208 D C 2.115 178.497 176.300 0.137 0.000 0.978 208 D CA 1.199 55.291 54.000 0.153 0.000 0.833 208 D CB 0.250 41.108 40.800 0.096 0.000 0.961 208 D HN 0.256 nan 8.370 nan 0.000 0.470 209 A N 0.064 122.946 122.820 0.103 0.000 1.903 209 A HA -0.036 4.305 4.320 0.034 0.000 0.213 209 A C 2.121 179.720 177.584 0.026 0.000 1.185 209 A CA 1.311 53.380 52.037 0.053 0.000 0.628 209 A CB -0.669 18.349 19.000 0.028 0.000 0.830 209 A HN 0.322 nan 8.150 nan 0.000 0.446 210 E N -1.137 119.075 120.200 0.019 0.000 2.118 210 E HA -0.164 4.207 4.350 0.034 0.000 0.195 210 E C 0.449 176.836 176.600 -0.355 0.000 0.992 210 E CA 1.282 57.570 56.400 -0.186 0.000 0.804 210 E CB -0.141 29.427 29.700 -0.221 0.000 0.741 210 E HN 0.616 nan 8.360 nan 0.000 0.458 211 F N -0.716 119.277 119.950 0.072 0.000 2.708 211 F HA 0.247 4.795 4.527 0.036 0.000 0.300 211 F C 1.141 176.969 175.800 0.046 0.000 1.118 211 F CA -0.548 57.488 58.000 0.059 0.000 1.307 211 F CB -0.148 38.890 39.000 0.063 0.000 0.986 211 F HN 0.104 nan 8.300 nan 0.000 0.522 212 C N 0.839 120.224 119.300 0.141 0.000 0.606 212 C HA -0.363 4.117 4.460 0.034 0.000 0.037 212 C C 2.910 177.966 174.990 0.111 0.000 0.295 212 C CA 1.383 60.460 59.018 0.099 0.000 0.542 212 C CB -1.158 26.619 27.740 0.061 0.000 3.212 212 C HN 0.688 nan 8.230 nan 0.000 1.113 213 G N -0.453 108.397 108.800 0.084 0.000 2.534 213 G HA2 -0.087 3.894 3.960 0.034 0.000 0.217 213 G HA3 -0.087 3.894 3.960 0.034 0.000 0.217 213 G C 1.395 176.356 174.900 0.101 0.000 1.128 213 G CA 1.129 46.263 45.100 0.056 0.000 0.784 213 G HN 0.802 nan 8.290 nan 0.000 0.542 214 R N -0.362 120.235 120.500 0.162 0.000 2.097 214 R HA 0.015 4.375 4.340 0.034 0.000 0.236 214 R C 0.508 176.901 176.300 0.156 0.000 1.135 214 R CA 0.786 56.984 56.100 0.163 0.000 0.934 214 R CB -0.282 30.129 30.300 0.185 0.000 0.846 214 R HN 0.286 nan 8.270 nan 0.000 0.431 215 I N 1.766 122.384 120.570 0.079 0.000 2.337 215 I HA 0.037 4.228 4.170 0.034 0.000 0.291 215 I C -0.394 175.833 176.117 0.184 0.000 1.046 215 I CA -0.472 60.833 61.300 0.008 0.000 1.324 215 I CB 0.943 38.761 38.000 -0.303 0.000 1.409 215 I HN 0.219 nan 8.210 nan 0.000 0.494 216 H N 3.689 122.741 119.070 -0.031 0.000 2.790 216 H HA 0.291 4.868 4.556 0.035 0.000 0.358 216 H C 0.252 175.586 175.328 0.009 0.000 1.103 216 H CA -0.515 55.533 56.048 0.001 0.000 1.426 216 H CB 0.457 30.218 29.762 -0.002 0.000 1.424 216 H HN 0.540 nan 8.280 nan 0.000 0.599 217 T N 0.186 114.825 114.554 0.142 0.000 2.876 217 T HA 0.727 5.098 4.350 0.034 0.000 0.289 217 T C -0.261 174.503 174.700 0.107 0.000 1.014 217 T CA -1.174 60.990 62.100 0.108 0.000 0.986 217 T CB 2.367 71.295 68.868 0.100 0.000 1.021 217 T HN 0.481 nan 8.240 nan 0.000 0.458 218 R N 1.042 121.604 120.500 0.104 0.000 2.621 218 R HA 0.498 4.859 4.340 0.034 0.000 0.284 218 R C -1.845 174.537 176.300 0.136 0.000 0.998 218 R CA -0.944 55.227 56.100 0.119 0.000 0.895 218 R CB 1.248 31.607 30.300 0.099 0.000 1.195 218 R HN 0.794 nan 8.270 nan 0.000 0.450 219 Y N 2.384 122.713 120.300 0.048 0.000 2.526 219 Y HA 0.098 4.669 4.550 0.035 0.000 0.330 219 Y C 0.532 176.464 175.900 0.052 0.000 1.156 219 Y CA 0.763 58.890 58.100 0.045 0.000 1.419 219 Y CB 1.177 39.659 38.460 0.037 0.000 1.250 219 Y HN 0.615 nan 8.280 nan 0.000 0.540 220 S N 4.923 120.250 115.700 -0.621 0.000 3.456 220 S HA 0.086 4.577 4.470 0.034 0.000 0.229 220 S C -0.220 174.169 174.600 -0.351 0.000 1.416 220 S CA -0.155 57.811 58.200 -0.389 0.000 1.197 220 S CB -1.520 61.501 63.200 -0.298 0.000 1.201 220 S HN 0.710 nan 8.310 nan 0.000 0.479 221 S N 1.007 116.615 115.700 -0.153 0.000 2.592 221 S HA 0.549 5.040 4.470 0.034 0.000 0.271 221 S C 1.567 176.206 174.600 0.065 0.000 1.326 221 S CA -0.293 57.925 58.200 0.030 0.000 1.024 221 S CB 1.295 64.612 63.200 0.196 0.000 0.921 221 S HN 0.498 nan 8.310 nan 0.000 0.527 222 A N 1.322 124.189 122.820 0.078 0.000 1.940 222 A HA -0.105 4.236 4.320 0.034 0.000 0.219 222 A C 1.849 179.492 177.584 0.098 0.000 1.176 222 A CA 1.714 53.793 52.037 0.070 0.000 0.631 222 A CB -1.395 17.643 19.000 0.064 0.000 0.814 222 A HN 1.024 nan 8.150 nan 0.000 0.446 223 Y N 0.167 120.475 120.300 0.012 0.000 2.181 223 Y HA -0.216 4.357 4.550 0.038 0.000 0.288 223 Y C 2.426 178.334 175.900 0.012 0.000 1.146 223 Y CA 2.354 60.461 58.100 0.012 0.000 1.164 223 Y CB -0.089 38.386 38.460 0.025 0.000 0.982 223 Y HN 0.405 nan 8.280 nan 0.000 0.515 224 E N 0.072 120.421 120.200 0.248 0.000 2.107 224 E HA -0.157 4.214 4.350 0.034 0.000 0.191 224 E C 2.025 178.652 176.600 0.045 0.000 0.982 224 E CA 1.033 57.531 56.400 0.164 0.000 0.809 224 E CB -0.472 29.339 29.700 0.186 0.000 0.756 224 E HN 0.521 nan 8.360 nan 0.000 0.459 225 L N 0.741 121.979 121.223 0.026 0.000 2.017 225 L HA -0.150 4.210 4.340 0.034 0.000 0.208 225 L C 2.009 178.859 176.870 -0.033 0.000 1.073 225 L CA 1.899 56.737 54.840 -0.004 0.000 0.745 225 L CB -0.332 41.726 42.059 -0.000 0.000 0.894 225 L HN 0.085 nan 8.230 nan 0.000 0.432 226 E N -0.350 119.813 120.200 -0.062 0.000 2.049 226 E HA -0.233 4.137 4.350 0.034 0.000 0.198 226 E C 2.053 178.579 176.600 -0.123 0.000 1.007 226 E CA 1.597 57.931 56.400 -0.110 0.000 0.809 226 E CB -0.700 28.897 29.700 -0.172 0.000 0.749 226 E HN 0.687 nan 8.360 nan 0.000 0.450 227 G N 0.346 109.057 108.800 -0.149 0.000 2.440 227 G HA2 -0.287 3.693 3.960 0.034 0.000 0.218 227 G HA3 -0.287 3.693 3.960 0.034 0.000 0.218 227 G C 1.623 176.487 174.900 -0.060 0.000 1.154 227 G CA 1.019 46.049 45.100 -0.117 0.000 0.767 227 G HN 0.394 nan 8.290 nan 0.000 0.552 228 A N -0.041 122.756 122.820 -0.038 0.000 1.873 228 A HA 0.135 4.475 4.320 0.034 0.000 0.215 228 A C 2.592 180.152 177.584 -0.040 0.000 1.186 228 A CA 1.704 53.726 52.037 -0.026 0.000 0.616 228 A CB -0.670 18.323 19.000 -0.011 0.000 0.823 228 A HN 0.247 nan 8.150 nan 0.000 0.442 229 V N 0.147 120.033 119.914 -0.047 0.000 2.407 229 V HA -0.263 3.878 4.120 0.034 0.000 0.248 229 V C 2.431 178.492 176.094 -0.054 0.000 1.055 229 V CA 2.344 64.609 62.300 -0.059 0.000 1.049 229 V CB -0.629 31.155 31.823 -0.064 0.000 0.662 229 V HN 0.545 nan 8.190 nan 0.000 0.455 230 K N -0.423 119.949 120.400 -0.047 0.000 2.147 230 K HA -0.126 4.214 4.320 0.034 0.000 0.205 230 K C 2.180 178.763 176.600 -0.028 0.000 1.049 230 K CA 1.272 57.541 56.287 -0.030 0.000 0.936 230 K CB -0.131 32.348 32.500 -0.036 0.000 0.722 230 K HN 0.349 nan 8.250 nan 0.000 0.446 231 R N -0.220 120.259 120.500 -0.035 0.000 2.334 231 R HA 0.193 4.553 4.340 0.034 0.000 0.216 231 R C -0.021 176.255 176.300 -0.040 0.000 0.905 231 R CA -0.200 55.880 56.100 -0.032 0.000 1.064 231 R CB 0.706 30.989 30.300 -0.028 0.000 1.046 231 R HN 0.033 nan 8.270 nan 0.000 0.508 232 A N 0.685 123.476 122.820 -0.049 0.000 2.340 232 A HA 0.128 4.468 4.320 0.034 0.000 0.268 232 A C 0.117 177.666 177.584 -0.058 0.000 1.100 232 A CA -0.475 51.527 52.037 -0.059 0.000 0.803 232 A CB 0.521 19.479 19.000 -0.070 0.000 1.043 232 A HN 0.102 nan 8.150 nan 0.000 0.488 233 D N 0.262 120.627 120.400 -0.058 0.000 2.271 233 D HA 0.102 4.763 4.640 0.034 0.000 0.206 233 D C 0.043 176.306 176.300 -0.062 0.000 0.967 233 D CA 0.909 54.877 54.000 -0.053 0.000 0.867 233 D CB 0.360 41.132 40.800 -0.047 0.000 0.960 233 D HN 0.352 nan 8.370 nan 0.000 0.509 234 L N 1.095 122.275 121.223 -0.072 0.000 2.464 234 L HA 0.357 4.717 4.340 0.034 0.000 0.266 234 L C -1.661 175.156 176.870 -0.089 0.000 0.965 234 L CA -0.564 54.229 54.840 -0.079 0.000 0.833 234 L CB 2.802 44.822 42.059 -0.065 0.000 1.296 234 L HN -0.350 nan 8.230 nan 0.000 0.405 235 V N 5.273 125.120 119.914 -0.112 0.000 2.588 235 V HA 0.506 4.647 4.120 0.034 0.000 0.304 235 V C -0.405 175.682 176.094 -0.011 0.000 1.042 235 V CA -0.397 61.848 62.300 -0.091 0.000 0.877 235 V CB 2.221 33.932 31.823 -0.188 0.000 0.996 235 V HN 0.523 nan 8.190 nan 0.000 0.425 236 I N 3.544 124.139 120.570 0.041 0.000 2.382 236 I HA 0.548 4.738 4.170 0.034 0.000 0.286 236 I C 0.759 176.945 176.117 0.115 0.000 1.002 236 I CA -0.103 61.239 61.300 0.071 0.000 1.135 236 I CB 1.831 39.829 38.000 -0.003 0.000 1.288 236 I HN 0.714 nan 8.210 nan 0.000 0.448 237 G N 4.414 113.290 108.800 0.127 0.000 2.350 237 G HA2 0.527 4.508 3.960 0.034 0.000 0.306 237 G HA3 0.527 4.508 3.960 0.034 0.000 0.306 237 G C 0.247 175.066 174.900 -0.135 0.000 1.094 237 G CA -0.213 44.826 45.100 -0.100 0.000 0.953 237 G HN 0.776 nan 8.290 nan 0.000 0.420 238 A N 2.999 125.778 122.820 -0.068 0.000 2.610 238 A HA 0.446 4.787 4.320 0.034 0.000 0.291 238 A C 0.311 177.874 177.584 -0.035 0.000 1.116 238 A CA -0.126 51.883 52.037 -0.046 0.000 0.963 238 A CB 0.615 19.608 19.000 -0.012 0.000 1.220 238 A HN 0.542 nan 8.150 nan 0.000 0.530 239 V N 1.657 121.537 119.914 -0.055 0.000 2.326 239 V HA 0.167 4.308 4.120 0.034 0.000 0.249 239 V C -0.512 175.557 176.094 -0.041 0.000 1.114 239 V CA 0.228 62.506 62.300 -0.037 0.000 1.028 239 V CB 0.190 31.991 31.823 -0.037 0.000 1.170 239 V HN 0.428 nan 8.190 nan 0.000 0.494 240 L N 6.078 127.289 121.223 -0.021 0.000 2.287 240 L HA 0.337 4.698 4.340 0.034 0.000 0.280 240 L C 0.153 177.023 176.870 -0.000 0.000 1.055 240 L CA 0.194 55.025 54.840 -0.016 0.000 0.863 240 L CB 1.358 43.412 42.059 -0.007 0.000 1.245 240 L HN 0.321 nan 8.230 nan 0.000 0.432 241 V N 5.975 125.888 119.914 -0.003 0.000 2.493 241 V HA 0.086 4.227 4.120 0.034 0.000 0.292 241 V C -0.228 175.877 176.094 0.018 0.000 1.016 241 V CA 0.309 62.614 62.300 0.009 0.000 1.097 241 V CB 0.381 32.208 31.823 0.006 0.000 0.947 241 V HN 0.771 nan 8.190 nan 0.000 0.479 242 P HA -0.287 nan 4.420 nan 0.000 0.221 242 P C 1.005 178.333 177.300 0.046 0.000 0.967 242 P CA 2.534 65.656 63.100 0.037 0.000 1.038 242 P CB -0.161 31.561 31.700 0.037 0.000 0.731 243 G N -4.344 104.483 108.800 0.044 0.000 4.399 243 G HA2 0.573 4.553 3.960 0.034 0.000 0.268 243 G HA3 0.573 4.553 3.960 0.034 0.000 0.268 243 G C 0.546 175.472 174.900 0.043 0.000 1.038 243 G CA 1.355 46.487 45.100 0.054 0.000 0.811 243 G HN 0.808 nan 8.290 nan 0.000 0.408 244 A N 0.711 123.550 122.820 0.030 0.000 3.293 244 A HA 0.715 5.056 4.320 0.034 0.000 0.163 244 A C 1.311 178.903 177.584 0.014 0.000 2.052 244 A CA 0.442 52.493 52.037 0.022 0.000 1.062 244 A CB 0.360 19.371 19.000 0.019 0.000 1.908 244 A HN 0.064 nan 8.150 nan 0.000 0.790 245 K N -1.845 118.559 120.400 0.007 0.000 2.412 245 K HA 0.463 4.803 4.320 0.034 0.000 0.202 245 K C -0.302 176.291 176.600 -0.011 0.000 1.102 245 K CA 0.733 57.020 56.287 -0.001 0.000 1.027 245 K CB 0.644 33.145 32.500 0.003 0.000 0.931 245 K HN 1.449 nan 8.250 nan 0.000 0.557 246 A N 2.127 124.940 122.820 -0.011 0.000 2.302 246 A HA -0.067 4.273 4.320 0.034 0.000 0.634 246 A C -2.784 174.790 177.584 -0.016 0.000 0.278 246 A CA -0.699 51.324 52.037 -0.023 0.000 0.218 246 A CB -1.314 17.658 19.000 -0.047 0.000 3.675 246 A HN 0.114 nan 8.150 nan 0.000 0.507 247 P HA 0.323 nan 4.420 nan 0.000 0.272 247 P C -0.453 176.854 177.300 0.011 0.000 1.223 247 P CA -0.060 63.044 63.100 0.005 0.000 0.784 247 P CB 0.563 32.267 31.700 0.008 0.000 0.923 248 K N 2.805 123.225 120.400 0.034 0.000 2.250 248 K HA 0.214 4.555 4.320 0.034 0.000 0.280 248 K C 0.555 177.206 176.600 0.085 0.000 1.098 248 K CA -0.088 56.239 56.287 0.067 0.000 0.916 248 K CB 0.266 32.813 32.500 0.079 0.000 1.209 248 K HN 0.464 nan 8.250 nan 0.000 0.461 249 L N 1.253 122.540 121.223 0.107 0.000 2.463 249 L HA 0.102 4.463 4.340 0.034 0.000 0.219 249 L C 0.391 177.343 176.870 0.138 0.000 1.088 249 L CA 0.152 55.054 54.840 0.102 0.000 0.849 249 L CB 0.506 42.613 42.059 0.079 0.000 1.012 249 L HN 0.100 nan 8.230 nan 0.000 0.468 250 V N 0.279 120.329 119.914 0.227 0.000 2.378 250 V HA 0.319 4.460 4.120 0.034 0.000 0.288 250 V C 0.183 176.384 176.094 0.180 0.000 1.016 250 V CA -0.676 61.729 62.300 0.174 0.000 0.840 250 V CB 1.344 33.228 31.823 0.101 0.000 0.994 250 V HN 0.246 nan 8.190 nan 0.000 0.431 251 S N 3.408 119.183 115.700 0.126 0.000 2.672 251 S HA 0.353 4.843 4.470 0.034 0.000 0.276 251 S C 0.863 175.554 174.600 0.152 0.000 1.207 251 S CA -0.668 57.612 58.200 0.133 0.000 1.002 251 S CB 1.202 64.460 63.200 0.097 0.000 0.998 251 S HN 0.563 nan 8.310 nan 0.000 0.542 252 N N 1.682 120.479 118.700 0.161 0.000 2.166 252 N HA -0.114 4.646 4.740 0.034 0.000 0.186 252 N C 1.975 177.621 175.510 0.227 0.000 1.019 252 N CA 1.699 54.868 53.050 0.199 0.000 0.856 252 N CB -0.843 37.741 38.487 0.163 0.000 0.993 252 N HN 0.826 nan 8.380 nan 0.000 0.426 253 S N 0.925 116.724 115.700 0.166 0.000 2.383 253 S HA -0.022 4.469 4.470 0.034 0.000 0.227 253 S C 1.925 176.676 174.600 0.252 0.000 1.026 253 S CA 0.353 58.651 58.200 0.163 0.000 0.981 253 S CB -0.488 62.789 63.200 0.129 0.000 0.818 253 S HN 0.188 nan 8.310 nan 0.000 0.472 254 L N 2.464 123.783 121.223 0.160 0.000 2.017 254 L HA -0.026 4.334 4.340 0.034 0.000 0.208 254 L C 2.701 179.668 176.870 0.162 0.000 1.073 254 L CA 2.147 57.062 54.840 0.126 0.000 0.745 254 L CB -1.193 40.890 42.059 0.040 0.000 0.894 254 L HN 0.443 nan 8.230 nan 0.000 0.432 255 V N 0.223 120.230 119.914 0.155 0.000 2.392 255 V HA -0.232 3.909 4.120 0.034 0.000 0.249 255 V C 2.616 178.795 176.094 0.142 0.000 1.059 255 V CA 1.806 64.200 62.300 0.156 0.000 1.051 255 V CB -0.928 31.030 31.823 0.225 0.000 0.658 255 V HN 0.458 nan 8.190 nan 0.000 0.455 256 A N -0.886 121.991 122.820 0.096 0.000 2.076 256 A HA -0.215 4.125 4.320 0.034 0.000 0.220 256 A C 1.954 179.359 177.584 -0.300 0.000 1.160 256 A CA 1.817 53.719 52.037 -0.225 0.000 0.653 256 A CB -0.898 17.771 19.000 -0.551 0.000 0.801 256 A HN 0.875 nan 8.150 nan 0.000 0.455 257 H N -1.746 117.294 119.070 -0.050 0.000 2.551 257 H HA 0.266 4.850 4.556 0.047 0.000 0.271 257 H C 0.392 175.697 175.328 -0.037 0.000 0.984 257 H CA -0.111 55.908 56.048 -0.047 0.000 1.164 257 H CB -0.007 29.726 29.762 -0.049 0.000 1.437 257 H HN 0.467 nan 8.280 nan 0.000 0.550 258 M N 1.142 120.775 119.600 0.055 0.000 2.202 258 M HA 0.129 4.629 4.480 0.034 0.000 0.316 258 M C 0.553 176.854 176.300 0.002 0.000 1.138 258 M CA 0.026 55.338 55.300 0.019 0.000 1.151 258 M CB 1.049 33.651 32.600 0.004 0.000 1.422 258 M HN -0.094 nan 8.290 nan 0.000 0.471 259 K N 2.012 122.407 120.400 -0.008 0.000 2.448 259 K HA 0.166 4.506 4.320 0.034 0.000 0.278 259 K C -2.267 174.329 176.600 -0.006 0.000 1.009 259 K CA -1.296 54.984 56.287 -0.011 0.000 0.995 259 K CB -0.295 32.195 32.500 -0.017 0.000 0.917 259 K HN 0.290 nan 8.250 nan 0.000 0.481 260 P HA -0.051 nan 4.420 nan 0.000 0.268 260 P C 0.597 177.899 177.300 0.003 0.000 1.204 260 P CA 0.486 63.588 63.100 0.003 0.000 0.768 260 P CB 0.694 32.394 31.700 0.000 0.000 0.842 261 G N 1.497 110.304 108.800 0.011 0.000 2.175 261 G HA2 -0.161 3.820 3.960 0.034 0.000 0.244 261 G HA3 -0.161 3.820 3.960 0.034 0.000 0.244 261 G C 0.420 175.322 174.900 0.003 0.000 0.982 261 G CA 0.039 45.145 45.100 0.010 0.000 0.641 261 G HN 0.865 nan 8.290 nan 0.000 0.527 262 A N -0.238 122.578 122.820 -0.008 0.000 2.483 262 A HA 0.615 4.956 4.320 0.034 0.000 0.238 262 A C 0.748 178.311 177.584 -0.036 0.000 1.070 262 A CA 0.783 52.801 52.037 -0.031 0.000 0.770 262 A CB 0.873 19.844 19.000 -0.048 0.000 1.008 262 A HN 1.948 nan 8.150 nan 0.000 0.497 263 V N 3.530 123.409 119.914 -0.058 0.000 2.555 263 V HA 0.725 4.866 4.120 0.034 0.000 0.302 263 V C -0.905 175.090 176.094 -0.165 0.000 1.038 263 V CA -0.901 61.356 62.300 -0.072 0.000 0.887 263 V CB 1.419 33.244 31.823 0.003 0.000 0.991 263 V HN 0.686 nan 8.190 nan 0.000 0.434 264 L N 6.545 127.600 121.223 -0.280 0.000 2.349 264 L HA 0.596 4.957 4.340 0.034 0.000 0.278 264 L C -0.607 176.158 176.870 -0.176 0.000 0.996 264 L CA -0.613 53.957 54.840 -0.449 0.000 0.825 264 L CB 1.684 43.026 42.059 -1.195 0.000 1.243 264 L HN 0.534 nan 8.230 nan 0.000 0.412 265 V N 2.405 122.338 119.914 0.032 0.000 2.384 265 V HA 0.304 4.445 4.120 0.034 0.000 0.287 265 V C -0.313 175.881 176.094 0.167 0.000 1.020 265 V CA -0.510 61.852 62.300 0.102 0.000 0.850 265 V CB 2.190 33.982 31.823 -0.052 0.000 0.987 265 V HN 0.600 nan 8.190 nan 0.000 0.436 266 D N 4.337 124.808 120.400 0.119 0.000 2.454 266 D HA 0.385 5.045 4.640 0.034 0.000 0.225 266 D C 0.726 176.981 176.300 -0.075 0.000 1.081 266 D CA -0.183 53.728 54.000 -0.148 0.000 0.864 266 D CB 1.449 42.127 40.800 -0.204 0.000 1.040 266 D HN 0.458 nan 8.370 nan 0.000 0.517 267 I N 2.063 122.574 120.570 -0.098 0.000 3.059 267 I HA -0.048 4.143 4.170 0.034 0.000 0.270 267 I C 1.873 177.943 176.117 -0.078 0.000 1.238 267 I CA 0.298 61.568 61.300 -0.050 0.000 1.478 267 I CB 0.272 38.248 38.000 -0.041 0.000 1.097 267 I HN 0.361 nan 8.210 nan 0.000 0.455 268 A N 0.262 122.998 122.820 -0.139 0.000 2.327 268 A HA 0.076 4.416 4.320 0.034 0.000 0.228 268 A C 1.847 179.365 177.584 -0.110 0.000 1.275 268 A CA 0.044 52.007 52.037 -0.124 0.000 0.875 268 A CB -0.439 18.472 19.000 -0.147 0.000 0.925 268 A HN 0.299 nan 8.150 nan 0.000 0.493 269 I N 0.650 121.165 120.570 -0.091 0.000 2.099 269 I HA -0.161 4.030 4.170 0.034 0.000 0.239 269 I C 0.461 176.532 176.117 -0.076 0.000 1.066 269 I CA 0.938 62.199 61.300 -0.064 0.000 1.324 269 I CB -0.345 37.637 38.000 -0.030 0.000 1.037 269 I HN 0.340 nan 8.210 nan 0.000 0.401 270 D N 2.094 122.436 120.400 -0.096 0.000 2.478 270 D HA -0.132 4.528 4.640 0.034 0.000 0.234 270 D C 0.819 177.042 176.300 -0.129 0.000 1.154 270 D CA 1.011 54.927 54.000 -0.141 0.000 0.874 270 D CB 0.216 40.912 40.800 -0.173 0.000 1.198 270 D HN 0.524 nan 8.370 nan 0.000 0.455 271 Q N 0.723 120.438 119.800 -0.141 0.000 2.481 271 Q HA -0.300 4.060 4.340 0.034 0.000 0.258 271 Q C 0.609 176.573 176.000 -0.061 0.000 0.961 271 Q CA 1.680 57.430 55.803 -0.089 0.000 1.121 271 Q CB -1.829 26.868 28.738 -0.067 0.000 1.503 271 Q HN 0.955 nan 8.270 nan 0.000 0.544 272 G N -1.581 107.183 108.800 -0.060 0.000 2.391 272 G HA2 0.171 4.151 3.960 0.034 0.000 0.204 272 G HA3 0.171 4.151 3.960 0.034 0.000 0.204 272 G C 1.033 175.912 174.900 -0.035 0.000 1.012 272 G CA 0.484 45.561 45.100 -0.039 0.000 0.651 272 G HN 1.920 nan 8.290 nan 0.000 0.494 273 G N -1.672 107.088 108.800 -0.066 0.000 2.730 273 G HA2 0.225 4.206 3.960 0.034 0.000 0.686 273 G HA3 0.225 4.206 3.960 0.034 0.000 0.686 273 G C 0.963 175.778 174.900 -0.141 0.000 1.343 273 G CA 0.844 45.880 45.100 -0.106 0.000 0.826 273 G HN 2.172 nan 8.290 nan 0.000 0.582 274 C N -1.268 117.851 119.300 -0.303 0.000 3.657 274 C HA 0.719 5.199 4.460 0.034 0.000 0.291 274 C C 0.703 175.615 174.990 -0.131 0.000 1.572 274 C CA -0.982 57.898 59.018 -0.231 0.000 1.818 274 C CB -1.413 26.175 27.740 -0.253 0.000 2.903 274 C HN 0.639 nan 8.230 nan 0.000 0.632 275 F N 1.798 121.792 119.950 0.073 0.000 2.425 275 F HA 0.410 4.962 4.527 0.042 0.000 0.331 275 F C 1.799 177.701 175.800 0.171 0.000 1.085 275 F CA -0.617 57.461 58.000 0.130 0.000 1.028 275 F CB 0.957 40.062 39.000 0.174 0.000 1.177 275 F HN 0.146 nan 8.300 nan 0.000 0.487 276 E N 2.096 122.511 120.200 0.358 0.000 2.051 276 E HA -0.138 4.233 4.350 0.034 0.000 0.192 276 E C 2.110 178.846 176.600 0.226 0.000 0.991 276 E CA 1.283 57.819 56.400 0.227 0.000 0.799 276 E CB -0.268 29.532 29.700 0.166 0.000 0.748 276 E HN 0.933 nan 8.360 nan 0.000 0.449 277 G N 0.510 109.479 108.800 0.281 0.000 2.708 277 G HA2 -0.074 3.907 3.960 0.034 0.000 0.210 277 G HA3 -0.074 3.907 3.960 0.034 0.000 0.210 277 G C 0.411 175.450 174.900 0.233 0.000 1.141 277 G CA 0.076 45.237 45.100 0.101 0.000 0.788 277 G HN 0.089 nan 8.290 nan 0.000 0.531 278 S N 0.027 115.988 115.700 0.435 0.000 2.576 278 S HA 0.541 5.031 4.470 0.034 0.000 0.276 278 S C 0.271 175.034 174.600 0.272 0.000 1.339 278 S CA -0.273 58.216 58.200 0.481 0.000 1.039 278 S CB 1.308 64.721 63.200 0.354 0.000 0.902 278 S HN 0.481 nan 8.310 nan 0.000 0.516 279 R N 2.402 123.077 120.500 0.292 0.000 2.563 279 R HA 0.262 4.622 4.340 0.034 0.000 0.262 279 R C -3.445 172.906 176.300 0.084 0.000 1.128 279 R CA -1.683 54.459 56.100 0.069 0.000 0.969 279 R CB 1.335 31.531 30.300 -0.172 0.000 1.251 279 R HN 0.333 nan 8.270 nan 0.000 0.442 280 P HA 0.046 nan 4.420 nan 0.000 0.264 280 P C -0.431 176.841 177.300 -0.046 0.000 1.193 280 P CA 0.342 63.427 63.100 -0.026 0.000 0.763 280 P CB 0.844 32.508 31.700 -0.061 0.000 0.810 281 T N -0.433 114.089 114.554 -0.054 0.000 2.905 281 T HA 0.787 5.158 4.350 0.034 0.000 0.283 281 T C -0.013 174.585 174.700 -0.169 0.000 1.031 281 T CA -0.655 61.400 62.100 -0.075 0.000 1.002 281 T CB 1.342 70.201 68.868 -0.016 0.000 1.200 281 T HN 0.421 nan 8.240 nan 0.000 0.560 282 T N -2.013 112.459 114.554 -0.136 0.000 2.926 282 T HA 0.464 4.835 4.350 0.034 0.000 0.289 282 T C 0.358 174.965 174.700 -0.156 0.000 1.054 282 T CA -0.877 61.114 62.100 -0.181 0.000 1.015 282 T CB 0.845 69.695 68.868 -0.030 0.000 1.167 282 T HN 0.561 nan 8.240 nan 0.000 0.526 283 Y N 0.687 120.988 120.300 0.002 0.000 2.274 283 Y HA -0.082 4.489 4.550 0.035 0.000 0.290 283 Y C 2.262 178.153 175.900 -0.014 0.000 1.145 283 Y CA 1.763 59.869 58.100 0.010 0.000 1.203 283 Y CB -0.486 38.008 38.460 0.056 0.000 0.984 283 Y HN 0.819 nan 8.280 nan 0.000 0.533 284 D N -2.510 117.949 120.400 0.098 0.000 2.249 284 D HA -0.100 4.561 4.640 0.034 0.000 0.205 284 D C 0.373 176.478 176.300 -0.323 0.000 0.962 284 D CA 1.006 54.945 54.000 -0.100 0.000 0.860 284 D CB -0.224 40.494 40.800 -0.137 0.000 0.955 284 D HN 0.299 nan 8.370 nan 0.000 0.505 285 H N 0.424 119.523 119.070 0.049 0.000 2.340 285 H HA 0.185 4.760 4.556 0.032 0.000 0.233 285 H C -1.704 173.618 175.328 -0.010 0.000 1.435 285 H CA -1.400 54.668 56.048 0.033 0.000 1.389 285 H CB 1.162 30.938 29.762 0.023 0.000 1.491 285 H HN 0.186 nan 8.280 nan 0.000 0.518 286 P HA -0.084 nan 4.420 nan 0.000 0.220 286 P C 0.865 178.021 177.300 -0.240 0.000 1.152 286 P CA 0.887 63.860 63.100 -0.212 0.000 0.812 286 P CB 0.488 32.049 31.700 -0.231 0.000 0.792 287 T N -1.922 112.602 114.554 -0.049 0.000 2.942 287 T HA 0.661 5.032 4.350 0.034 0.000 0.289 287 T C -0.532 174.275 174.700 0.177 0.000 1.044 287 T CA -0.835 61.253 62.100 -0.020 0.000 1.023 287 T CB 1.635 70.478 68.868 -0.041 0.000 1.123 287 T HN 0.091 nan 8.240 nan 0.000 0.512 288 F N -1.379 118.592 119.950 0.035 0.000 2.654 288 F HA 0.844 5.385 4.527 0.024 0.000 0.308 288 F C -0.503 175.294 175.800 -0.005 0.000 1.108 288 F CA -1.820 56.179 58.000 -0.001 0.000 0.957 288 F CB 0.834 39.801 39.000 -0.054 0.000 1.309 288 F HN 0.873 nan 8.300 nan 0.000 0.446 289 A N 1.336 124.225 122.820 0.116 0.000 2.388 289 A HA 0.693 5.034 4.320 0.034 0.000 0.257 289 A C -0.913 176.635 177.584 -0.060 0.000 1.095 289 A CA -0.539 51.504 52.037 0.011 0.000 0.791 289 A CB 0.747 19.764 19.000 0.029 0.000 1.029 289 A HN 0.982 nan 8.150 nan 0.000 0.489 290 V N 4.354 124.170 119.914 -0.164 0.000 2.498 290 V HA 0.323 4.464 4.120 0.034 0.000 0.283 290 V C -0.608 175.403 176.094 -0.138 0.000 1.015 290 V CA -0.535 61.578 62.300 -0.312 0.000 0.867 290 V CB 0.644 32.070 31.823 -0.662 0.000 1.025 290 V HN 1.029 nan 8.190 nan 0.000 0.441 291 H N 3.997 123.048 119.070 -0.033 0.000 2.591 291 H HA -0.160 4.392 4.556 -0.007 0.000 0.325 291 H C 0.839 176.160 175.328 -0.011 0.000 1.096 291 H CA 1.052 57.087 56.048 -0.022 0.000 1.108 291 H CB -1.107 28.639 29.762 -0.026 0.000 1.590 291 H HN 1.066 nan 8.280 nan 0.000 0.399 292 D N -2.897 117.555 120.400 0.088 0.000 2.978 292 D HA -0.182 4.478 4.640 0.034 0.000 0.205 292 D C 0.820 177.154 176.300 0.057 0.000 1.093 292 D CA 1.751 55.786 54.000 0.058 0.000 1.006 292 D CB -1.527 39.298 40.800 0.041 0.000 1.116 292 D HN 0.744 nan 8.370 nan 0.000 0.419 293 T N -2.264 112.337 114.554 0.079 0.000 2.948 293 T HA 0.646 5.017 4.350 0.034 0.000 0.285 293 T C -0.226 174.531 174.700 0.095 0.000 1.019 293 T CA -1.054 61.097 62.100 0.085 0.000 1.013 293 T CB 2.556 71.501 68.868 0.128 0.000 1.117 293 T HN 0.059 nan 8.240 nan 0.000 0.533 294 L N 1.435 122.711 121.223 0.089 0.000 2.305 294 L HA 0.603 4.964 4.340 0.034 0.000 0.284 294 L C -1.318 175.607 176.870 0.090 0.000 1.013 294 L CA -0.774 54.107 54.840 0.069 0.000 0.819 294 L CB 0.612 42.707 42.059 0.060 0.000 1.227 294 L HN 0.742 nan 8.230 nan 0.000 0.417 295 F N 4.096 123.805 119.950 -0.401 0.000 2.422 295 F HA 0.345 4.891 4.527 0.031 0.000 0.333 295 F C -0.786 174.795 175.800 -0.365 0.000 1.095 295 F CA -0.655 57.070 58.000 -0.459 0.000 1.038 295 F CB 1.398 39.874 39.000 -0.873 0.000 1.156 295 F HN 0.395 nan 8.300 nan 0.000 0.483 296 Y N 2.965 123.187 120.300 -0.131 0.000 2.338 296 Y HA 0.415 4.983 4.550 0.030 0.000 0.328 296 Y C -0.677 175.214 175.900 -0.014 0.000 0.965 296 Y CA -0.748 57.284 58.100 -0.113 0.000 1.208 296 Y CB 1.126 39.488 38.460 -0.163 0.000 1.132 296 Y HN 0.652 nan 8.280 nan 0.000 0.469 297 C N 6.168 125.391 119.300 -0.128 0.000 3.061 297 C HA 0.277 4.758 4.460 0.034 0.000 0.249 297 C C -0.322 174.602 174.990 -0.109 0.000 2.060 297 C CA -0.818 58.221 59.018 0.036 0.000 1.649 297 C CB -1.084 26.788 27.740 0.220 0.000 3.268 297 C HN 0.651 nan 8.230 nan 0.000 0.457 298 V N 2.758 122.483 119.914 -0.315 0.000 2.540 298 V HA 0.282 4.422 4.120 0.034 0.000 0.297 298 V C 1.064 177.043 176.094 -0.192 0.000 1.024 298 V CA 0.526 62.622 62.300 -0.339 0.000 1.105 298 V CB 0.218 31.795 31.823 -0.411 0.000 0.938 298 V HN 0.684 nan 8.190 nan 0.000 0.482 299 A N 4.915 127.597 122.820 -0.230 0.000 2.386 299 A HA 0.354 4.695 4.320 0.034 0.000 0.248 299 A C 1.117 178.613 177.584 -0.146 0.000 1.082 299 A CA 0.040 51.983 52.037 -0.157 0.000 0.789 299 A CB -0.147 18.768 19.000 -0.143 0.000 1.025 299 A HN 1.086 nan 8.150 nan 0.000 0.490 300 N N 0.223 118.884 118.700 -0.064 0.000 2.758 300 N HA -0.161 4.600 4.740 0.034 0.000 0.248 300 N C 0.775 176.358 175.510 0.121 0.000 1.076 300 N CA 0.933 53.990 53.050 0.012 0.000 0.696 300 N CB -0.735 37.771 38.487 0.032 0.000 0.979 300 N HN 0.815 nan 8.380 nan 0.000 0.550 301 M N 0.165 119.827 119.600 0.103 0.000 2.108 301 M HA -0.122 4.378 4.480 0.034 0.000 0.261 301 M C -1.010 175.419 176.300 0.216 0.000 1.066 301 M CA 1.964 57.382 55.300 0.196 0.000 1.107 301 M CB -0.583 32.108 32.600 0.153 0.000 1.356 301 M HN 0.101 nan 8.290 nan 0.000 0.406 302 P HA -0.117 nan 4.420 nan 0.000 0.221 302 P C 0.704 178.110 177.300 0.176 0.000 1.145 302 P CA 1.568 64.755 63.100 0.145 0.000 0.795 302 P CB -0.240 31.532 31.700 0.120 0.000 0.775 303 A N -0.107 122.847 122.820 0.222 0.000 2.121 303 A HA -0.133 4.208 4.320 0.034 0.000 0.218 303 A C 2.185 179.912 177.584 0.238 0.000 1.154 303 A CA 1.773 53.956 52.037 0.242 0.000 0.679 303 A CB -1.273 17.881 19.000 0.256 0.000 0.795 303 A HN 0.346 nan 8.150 nan 0.000 0.458 304 S N -0.475 115.340 115.700 0.193 0.000 2.496 304 S HA 0.086 4.576 4.470 0.034 0.000 0.224 304 S C 0.672 175.287 174.600 0.025 0.000 0.996 304 S CA 0.660 58.895 58.200 0.058 0.000 0.927 304 S CB -0.582 62.676 63.200 0.096 0.000 0.774 304 S HN 0.917 nan 8.310 nan 0.000 0.524 305 V N -1.001 118.954 119.914 0.068 0.000 2.294 305 V HA 0.474 4.615 4.120 0.034 0.000 0.258 305 V C -1.949 174.187 176.094 0.069 0.000 1.080 305 V CA -1.852 60.471 62.300 0.039 0.000 1.128 305 V CB 0.546 32.393 31.823 0.040 0.000 1.323 305 V HN 0.048 nan 8.190 nan 0.000 0.498 306 P HA -0.141 nan 4.420 nan 0.000 0.218 306 P C 1.508 178.882 177.300 0.123 0.000 1.149 306 P CA 1.309 64.480 63.100 0.117 0.000 0.817 306 P CB 0.588 32.368 31.700 0.134 0.000 0.785 307 K N 0.178 120.637 120.400 0.098 0.000 2.057 307 K HA -0.085 4.256 4.320 0.034 0.000 0.207 307 K C 1.980 178.717 176.600 0.228 0.000 1.049 307 K CA 2.029 58.411 56.287 0.159 0.000 0.931 307 K CB -1.044 31.501 32.500 0.074 0.000 0.714 307 K HN -0.000 nan 8.250 nan 0.000 0.440 308 T N -0.258 114.375 114.554 0.132 0.000 2.770 308 T HA -0.097 4.273 4.350 0.034 0.000 0.263 308 T C 1.906 176.709 174.700 0.172 0.000 1.039 308 T CA 1.509 63.685 62.100 0.126 0.000 1.142 308 T CB -0.326 68.582 68.868 0.067 0.000 0.868 308 T HN 0.469 nan 8.240 nan 0.000 0.435 309 S N 0.950 116.738 115.700 0.147 0.000 2.414 309 S HA -0.055 4.436 4.470 0.034 0.000 0.227 309 S C 2.167 176.842 174.600 0.126 0.000 1.022 309 S CA 0.896 59.177 58.200 0.135 0.000 0.958 309 S CB -0.930 62.349 63.200 0.132 0.000 0.797 309 S HN 0.339 nan 8.310 nan 0.000 0.493 310 T N 1.548 116.173 114.554 0.118 0.000 2.635 310 T HA -0.103 4.268 4.350 0.034 0.000 0.267 310 T C 1.374 176.046 174.700 -0.046 0.000 1.040 310 T CA 1.932 64.045 62.100 0.022 0.000 1.156 310 T CB -0.566 68.282 68.868 -0.034 0.000 0.863 310 T HN 0.553 nan 8.240 nan 0.000 0.430 311 Y N 1.140 121.458 120.300 0.030 0.000 2.200 311 Y HA 0.066 4.636 4.550 0.034 0.000 0.290 311 Y C 2.644 178.552 175.900 0.013 0.000 1.137 311 Y CA 0.660 58.770 58.100 0.017 0.000 1.163 311 Y CB -0.801 37.665 38.460 0.010 0.000 0.988 311 Y HN 0.197 nan 8.280 nan 0.000 0.518 312 A N -0.099 122.826 122.820 0.176 0.000 1.877 312 A HA -0.188 4.152 4.320 0.034 0.000 0.216 312 A C 2.182 179.799 177.584 0.055 0.000 1.186 312 A CA 1.769 53.872 52.037 0.109 0.000 0.620 312 A CB -1.098 17.965 19.000 0.104 0.000 0.822 312 A HN 0.410 nan 8.150 nan 0.000 0.443 313 L N 0.493 121.735 121.223 0.032 0.000 1.994 313 L HA -0.127 4.234 4.340 0.034 0.000 0.208 313 L C 2.709 179.504 176.870 -0.125 0.000 1.071 313 L CA 3.171 57.979 54.840 -0.054 0.000 0.745 313 L CB -1.164 40.869 42.059 -0.044 0.000 0.892 313 L HN 0.557 nan 8.230 nan 0.000 0.431 314 T N -3.464 111.032 114.554 -0.097 0.000 2.951 314 T HA -0.077 4.294 4.350 0.034 0.000 0.268 314 T C 1.774 176.438 174.700 -0.059 0.000 1.073 314 T CA 0.945 62.976 62.100 -0.115 0.000 1.134 314 T CB -0.648 68.147 68.868 -0.122 0.000 0.884 314 T HN 0.323 nan 8.240 nan 0.000 0.479 315 N N 2.572 121.267 118.700 -0.008 0.000 2.104 315 N HA 0.010 4.771 4.740 0.034 0.000 0.190 315 N C 2.196 177.708 175.510 0.002 0.000 1.024 315 N CA 1.659 54.721 53.050 0.018 0.000 0.853 315 N CB -0.836 37.684 38.487 0.056 0.000 1.008 315 N HN 0.640 nan 8.380 nan 0.000 0.424 316 A N 0.334 123.150 122.820 -0.007 0.000 1.929 316 A HA -0.098 4.243 4.320 0.034 0.000 0.216 316 A C 2.332 179.947 177.584 0.051 0.000 1.176 316 A CA 2.065 54.112 52.037 0.017 0.000 0.628 316 A CB -0.985 18.019 19.000 0.007 0.000 0.816 316 A HN 0.513 nan 8.150 nan 0.000 0.444 317 T N -3.186 111.334 114.554 -0.056 0.000 2.985 317 T HA -0.051 4.319 4.350 0.034 0.000 0.266 317 T C 1.865 176.644 174.700 0.132 0.000 1.076 317 T CA 1.255 63.357 62.100 0.003 0.000 1.135 317 T CB -0.419 68.237 68.868 -0.353 0.000 0.890 317 T HN 0.328 nan 8.240 nan 0.000 0.480 318 M N 2.206 121.819 119.600 0.022 0.000 2.089 318 M HA -0.057 4.443 4.480 0.034 0.000 0.257 318 M C -0.794 175.490 176.300 -0.026 0.000 1.071 318 M CA 2.179 57.482 55.300 0.006 0.000 1.096 318 M CB -0.754 31.838 32.600 -0.013 0.000 1.330 318 M HN 0.206 nan 8.290 nan 0.000 0.403 319 P HA -0.131 nan 4.420 nan 0.000 0.221 319 P C 0.707 177.838 177.300 -0.282 0.000 1.150 319 P CA 1.483 64.435 63.100 -0.246 0.000 0.800 319 P CB -0.373 31.102 31.700 -0.375 0.000 0.787 320 Y N -0.015 120.329 120.300 0.073 0.000 2.220 320 Y HA -0.110 4.461 4.550 0.034 0.000 0.291 320 Y C 2.686 178.636 175.900 0.084 0.000 1.129 320 Y CA 0.669 58.829 58.100 0.100 0.000 1.161 320 Y CB -1.709 36.898 38.460 0.246 0.000 0.997 320 Y HN -0.277 nan 8.280 nan 0.000 0.522 321 V N 0.414 120.513 119.914 0.309 0.000 2.332 321 V HA -0.318 3.822 4.120 0.034 0.000 0.248 321 V C 2.293 178.398 176.094 0.017 0.000 1.055 321 V CA 1.817 64.231 62.300 0.190 0.000 1.038 321 V CB -0.843 31.077 31.823 0.162 0.000 0.651 321 V HN 0.401 nan 8.190 nan 0.000 0.450 322 L N -0.647 120.564 121.223 -0.021 0.000 2.056 322 L HA -0.182 4.179 4.340 0.034 0.000 0.207 322 L C 2.567 179.347 176.870 -0.149 0.000 1.078 322 L CA 1.683 56.472 54.840 -0.085 0.000 0.749 322 L CB -0.643 41.374 42.059 -0.070 0.000 0.901 322 L HN 0.360 nan 8.230 nan 0.000 0.433 323 E N 0.298 120.425 120.200 -0.122 0.000 2.085 323 E HA -0.223 4.148 4.350 0.034 0.000 0.194 323 E C 2.327 178.840 176.600 -0.144 0.000 0.994 323 E CA 1.178 57.483 56.400 -0.159 0.000 0.801 323 E CB -0.086 29.610 29.700 -0.006 0.000 0.743 323 E HN 0.408 nan 8.360 nan 0.000 0.453 324 L N 0.274 121.453 121.223 -0.073 0.000 2.017 324 L HA -0.190 4.170 4.340 0.034 0.000 0.208 324 L C 2.590 179.400 176.870 -0.100 0.000 1.073 324 L CA 1.205 56.008 54.840 -0.061 0.000 0.745 324 L CB -0.509 41.501 42.059 -0.081 0.000 0.894 324 L HN 0.133 nan 8.230 nan 0.000 0.432 325 A N -0.309 122.395 122.820 -0.194 0.000 1.908 325 A HA -0.236 4.104 4.320 0.034 0.000 0.218 325 A C 1.973 179.408 177.584 -0.248 0.000 1.181 325 A CA 2.131 53.932 52.037 -0.394 0.000 0.627 325 A CB -0.513 18.053 19.000 -0.722 0.000 0.818 325 A HN 0.374 nan 8.150 nan 0.000 0.445 326 D N -1.776 118.525 120.400 -0.165 0.000 2.234 326 D HA -0.033 4.628 4.640 0.034 0.000 0.205 326 D C 1.106 177.405 176.300 -0.002 0.000 0.962 326 D CA 1.005 54.964 54.000 -0.068 0.000 0.855 326 D CB -0.088 40.504 40.800 -0.347 0.000 0.951 326 D HN 0.581 nan 8.370 nan 0.000 0.500 327 H N -1.165 117.921 119.070 0.027 0.000 3.170 327 H HA 0.385 4.961 4.556 0.034 0.000 0.264 327 H C 1.171 176.485 175.328 -0.024 0.000 1.113 327 H CA 0.490 56.534 56.048 -0.005 0.000 1.194 327 H CB 0.626 30.369 29.762 -0.031 0.000 1.553 327 H HN 0.051 nan 8.280 nan 0.000 0.538 328 G N 1.428 110.289 108.800 0.102 0.000 2.880 328 G HA2 -0.267 3.714 3.960 0.034 0.000 0.617 328 G HA3 -0.267 3.714 3.960 0.034 0.000 0.617 328 G C 1.143 176.075 174.900 0.053 0.000 1.493 328 G CA 0.036 45.191 45.100 0.091 0.000 0.916 328 G HN 0.430 nan 8.290 nan 0.000 0.553 329 W N 1.537 122.789 121.300 -0.079 0.000 2.380 329 W HA -0.016 4.665 4.660 0.034 0.000 0.317 329 W C 1.405 177.863 176.519 -0.101 0.000 1.196 329 W CA 0.976 58.251 57.345 -0.117 0.000 1.307 329 W CB -0.860 28.499 29.460 -0.167 0.000 1.157 329 W HN 0.889 nan 8.180 nan 0.000 0.483 330 R N 1.662 121.184 120.500 -1.629 0.000 2.570 330 R HA 0.382 4.742 4.340 0.034 0.000 0.277 330 R C 0.611 176.594 176.300 -0.529 0.000 1.039 330 R CA 0.958 56.362 56.100 -1.160 0.000 1.065 330 R CB 0.618 30.181 30.300 -1.228 0.000 0.964 330 R HN 0.399 nan 8.270 nan 0.000 0.428 331 A N 1.891 124.504 122.820 -0.345 0.000 1.528 331 A HA -0.309 4.032 4.320 0.034 0.000 0.214 331 A C 1.836 179.342 177.584 -0.130 0.000 0.567 331 A CA 0.946 52.854 52.037 -0.216 0.000 1.144 331 A CB -2.332 16.552 19.000 -0.194 0.000 1.446 331 A HN 1.113 nan 8.150 nan 0.000 0.716 332 A N -1.191 121.596 122.820 -0.054 0.000 1.873 332 A HA -0.124 4.216 4.320 0.034 0.000 0.218 332 A C 2.343 179.919 177.584 -0.014 0.000 1.193 332 A CA 2.657 54.715 52.037 0.036 0.000 0.629 332 A CB -1.381 17.649 19.000 0.050 0.000 0.826 332 A HN 1.552 nan 8.150 nan 0.000 0.447 333 C N -1.734 117.522 119.300 -0.074 0.000 2.440 333 C HA 0.072 4.552 4.460 0.034 0.000 0.278 333 C C 3.470 178.415 174.990 -0.074 0.000 1.295 333 C CA 1.476 60.458 59.018 -0.060 0.000 1.738 333 C CB -1.490 26.215 27.740 -0.058 0.000 1.987 333 C HN 0.762 nan 8.230 nan 0.000 0.492 334 R N 0.253 120.678 120.500 -0.125 0.000 2.096 334 R HA -0.171 4.190 4.340 0.034 0.000 0.229 334 R C 2.228 178.491 176.300 -0.062 0.000 1.134 334 R CA 2.394 58.433 56.100 -0.101 0.000 0.917 334 R CB -1.711 28.510 30.300 -0.132 0.000 0.832 334 R HN 0.534 nan 8.270 nan 0.000 0.430 335 S N 0.531 116.191 115.700 -0.066 0.000 2.399 335 S HA -0.168 4.323 4.470 0.034 0.000 0.235 335 S C 0.847 175.447 174.600 -0.000 0.000 1.063 335 S CA 1.607 59.785 58.200 -0.037 0.000 1.070 335 S CB -0.266 62.920 63.200 -0.022 0.000 0.904 335 S HN 0.732 nan 8.310 nan 0.000 0.456 336 N N -0.262 118.448 118.700 0.018 0.000 2.664 336 N HA 0.263 5.024 4.740 0.034 0.000 0.257 336 N C -2.283 173.258 175.510 0.051 0.000 1.108 336 N CA -2.137 50.945 53.050 0.054 0.000 0.822 336 N CB 1.554 40.103 38.487 0.102 0.000 1.199 336 N HN -0.042 nan 8.380 nan 0.000 0.529 337 P HA -0.136 nan 4.420 nan 0.000 0.218 337 P C 1.032 178.357 177.300 0.041 0.000 1.148 337 P CA 0.975 64.094 63.100 0.032 0.000 0.822 337 P CB 0.338 32.054 31.700 0.027 0.000 0.784 338 A N 0.220 123.080 122.820 0.067 0.000 1.883 338 A HA -0.172 4.169 4.320 0.034 0.000 0.217 338 A C 2.450 180.040 177.584 0.011 0.000 1.186 338 A CA 1.438 53.511 52.037 0.060 0.000 0.624 338 A CB -1.666 17.411 19.000 0.127 0.000 0.822 338 A HN 0.130 nan 8.150 nan 0.000 0.444 339 L N -0.791 120.453 121.223 0.035 0.000 2.012 339 L HA -0.265 4.096 4.340 0.034 0.000 0.210 339 L C 3.112 179.972 176.870 -0.017 0.000 1.073 339 L CA 1.302 56.127 54.840 -0.025 0.000 0.748 339 L CB -0.452 41.621 42.059 0.023 0.000 0.891 339 L HN 0.470 nan 8.230 nan 0.000 0.431 340 A N -0.491 122.335 122.820 0.011 0.000 1.908 340 A HA -0.233 4.107 4.320 0.034 0.000 0.218 340 A C 2.183 179.782 177.584 0.024 0.000 1.181 340 A CA 1.632 53.681 52.037 0.021 0.000 0.627 340 A CB -0.393 18.616 19.000 0.016 0.000 0.818 340 A HN 0.301 nan 8.150 nan 0.000 0.445 341 K N -0.631 119.780 120.400 0.019 0.000 2.360 341 K HA -0.102 4.238 4.320 0.034 0.000 0.201 341 K C 1.826 178.440 176.600 0.023 0.000 1.046 341 K CA 1.012 57.313 56.287 0.023 0.000 0.945 341 K CB -0.426 32.087 32.500 0.023 0.000 0.750 341 K HN 0.517 nan 8.250 nan 0.000 0.464 342 G N 0.952 109.760 108.800 0.013 0.000 2.623 342 G HA2 -0.025 3.956 3.960 0.034 0.000 0.214 342 G HA3 -0.025 3.956 3.960 0.034 0.000 0.214 342 G C 0.682 175.593 174.900 0.019 0.000 1.138 342 G CA -0.324 44.789 45.100 0.022 0.000 0.794 342 G HN 0.117 nan 8.290 nan 0.000 0.535 343 L N 1.723 122.960 121.223 0.023 0.000 2.601 343 L HA 0.036 4.396 4.340 0.034 0.000 0.277 343 L C 1.076 177.960 176.870 0.024 0.000 1.219 343 L CA -0.090 54.770 54.840 0.034 0.000 0.915 343 L CB 1.125 43.238 42.059 0.090 0.000 1.160 343 L HN 0.107 nan 8.230 nan 0.000 0.494 344 S N 0.065 115.765 115.700 0.001 0.000 2.727 344 S HA 0.156 4.647 4.470 0.034 0.000 0.249 344 S C 0.188 174.785 174.600 -0.006 0.000 1.079 344 S CA -0.128 58.072 58.200 0.001 0.000 0.912 344 S CB 1.104 64.301 63.200 -0.005 0.000 0.861 344 S HN 0.698 nan 8.310 nan 0.000 0.484 345 T N 1.613 116.150 114.554 -0.028 0.000 2.956 345 T HA 0.480 4.851 4.350 0.034 0.000 0.312 345 T C -1.566 173.115 174.700 -0.033 0.000 1.151 345 T CA -0.445 61.638 62.100 -0.029 0.000 1.024 345 T CB 2.158 70.999 68.868 -0.046 0.000 1.140 345 T HN 0.336 nan 8.240 nan 0.000 0.473 346 H N 1.706 120.690 119.070 -0.143 0.000 3.128 346 H HA 0.245 4.821 4.556 0.034 0.000 0.336 346 H C -0.883 174.386 175.328 -0.098 0.000 1.026 346 H CA -0.444 55.481 56.048 -0.205 0.000 1.376 346 H CB 1.009 30.619 29.762 -0.254 0.000 1.882 346 H HN 0.687 nan 8.280 nan 0.000 0.479 347 E N 3.204 123.184 120.200 -0.366 0.000 2.160 347 E HA -0.224 4.146 4.350 0.034 0.000 0.180 347 E C 1.159 177.646 176.600 -0.188 0.000 1.452 347 E CA 1.841 58.046 56.400 -0.325 0.000 0.683 347 E CB -1.425 27.968 29.700 -0.512 0.000 1.072 347 E HN 1.111 nan 8.360 nan 0.000 0.332 348 G N -0.953 107.781 108.800 -0.111 0.000 2.267 348 G HA2 -0.296 3.684 3.960 0.034 0.000 0.257 348 G HA3 -0.296 3.684 3.960 0.034 0.000 0.257 348 G C 0.498 175.365 174.900 -0.055 0.000 0.998 348 G CA 0.237 45.293 45.100 -0.073 0.000 0.620 348 G HN 1.302 nan 8.290 nan 0.000 0.529 349 A N 0.343 123.129 122.820 -0.055 0.000 2.363 349 A HA 0.727 5.068 4.320 0.034 0.000 0.270 349 A C 0.122 177.704 177.584 -0.004 0.000 1.121 349 A CA 0.179 52.205 52.037 -0.019 0.000 0.800 349 A CB 0.895 19.897 19.000 0.003 0.000 1.052 349 A HN 1.699 nan 8.150 nan 0.000 0.493 350 L N 3.560 124.784 121.223 0.001 0.000 2.264 350 L HA 0.432 4.792 4.340 0.034 0.000 0.289 350 L C 0.016 176.898 176.870 0.020 0.000 1.044 350 L CA 0.093 54.936 54.840 0.005 0.000 0.807 350 L CB 0.382 42.440 42.059 -0.003 0.000 1.192 350 L HN 0.649 nan 8.230 nan 0.000 0.425 351 L N 2.925 124.165 121.223 0.028 0.000 2.607 351 L HA 0.236 4.596 4.340 0.034 0.000 0.228 351 L C 0.822 177.713 176.870 0.035 0.000 1.123 351 L CA 0.238 55.104 54.840 0.043 0.000 0.890 351 L CB -0.084 42.012 42.059 0.063 0.000 1.103 351 L HN 0.818 nan 8.230 nan 0.000 0.468 352 S N -0.312 115.404 115.700 0.026 0.000 2.433 352 S HA 0.193 4.683 4.470 0.034 0.000 0.310 352 S C 0.766 175.380 174.600 0.023 0.000 1.097 352 S CA -0.512 57.703 58.200 0.025 0.000 1.103 352 S CB 2.106 65.320 63.200 0.023 0.000 0.992 352 S HN 0.166 nan 8.310 nan 0.000 0.469 353 E N 4.106 124.321 120.200 0.024 0.000 2.017 353 E HA -0.095 4.275 4.350 0.034 0.000 0.193 353 E C 2.700 179.312 176.600 0.021 0.000 0.997 353 E CA 2.196 58.609 56.400 0.021 0.000 0.804 353 E CB -0.276 29.437 29.700 0.022 0.000 0.757 353 E HN 0.812 nan 8.360 nan 0.000 0.448 354 R N 0.178 120.693 120.500 0.024 0.000 2.117 354 R HA -0.131 4.229 4.340 0.034 0.000 0.243 354 R C 2.422 178.737 176.300 0.024 0.000 1.143 354 R CA 1.883 57.998 56.100 0.025 0.000 0.968 354 R CB -1.569 28.749 30.300 0.030 0.000 0.863 354 R HN 0.167 nan 8.270 nan 0.000 0.444 355 V N 0.093 120.021 119.914 0.024 0.000 2.446 355 V HA 0.019 4.160 4.120 0.034 0.000 0.244 355 V C 2.973 179.076 176.094 0.015 0.000 1.039 355 V CA 1.159 63.472 62.300 0.022 0.000 1.045 355 V CB -0.760 31.078 31.823 0.023 0.000 0.681 355 V HN 0.723 nan 8.190 nan 0.000 0.459 356 A N 0.671 123.499 122.820 0.013 0.000 1.859 356 A HA -0.326 4.014 4.320 0.034 0.000 0.218 356 A C 2.484 180.074 177.584 0.009 0.000 1.209 356 A CA 3.498 55.541 52.037 0.010 0.000 0.639 356 A CB -1.557 17.450 19.000 0.011 0.000 0.835 356 A HN 0.548 nan 8.150 nan 0.000 0.450 357 T N -1.762 112.799 114.554 0.012 0.000 2.721 357 T HA -0.252 4.119 4.350 0.034 0.000 0.268 357 T C 1.768 176.475 174.700 0.011 0.000 1.038 357 T CA 2.146 64.253 62.100 0.011 0.000 1.145 357 T CB -0.412 68.464 68.868 0.013 0.000 0.858 357 T HN 0.493 nan 8.240 nan 0.000 0.459 358 D N -0.433 119.975 120.400 0.013 0.000 2.301 358 D HA 0.025 4.685 4.640 0.034 0.000 0.206 358 D C 0.672 176.979 176.300 0.011 0.000 0.979 358 D CA 0.074 54.082 54.000 0.013 0.000 0.874 358 D CB 0.149 40.960 40.800 0.018 0.000 0.968 358 D HN 0.297 nan 8.370 nan 0.000 0.510 359 L N 1.491 122.719 121.223 0.009 0.000 2.923 359 L HA 0.261 4.621 4.340 0.034 0.000 0.231 359 L C 1.071 177.942 176.870 0.002 0.000 1.300 359 L CA 0.388 55.231 54.840 0.006 0.000 1.184 359 L CB -0.737 41.326 42.059 0.005 0.000 1.511 359 L HN 0.126 nan 8.230 nan 0.000 0.448 360 G N 0.804 109.605 108.800 0.002 0.000 2.672 360 G HA2 -0.470 3.511 3.960 0.034 0.000 0.324 360 G HA3 -0.470 3.511 3.960 0.034 0.000 0.324 360 G C 0.924 175.825 174.900 0.000 0.000 1.286 360 G CA 1.419 46.519 45.100 0.001 0.000 1.004 360 G HN 0.532 nan 8.290 nan 0.000 0.548 361 V N 0.073 119.986 119.914 -0.002 0.000 2.239 361 V HA 0.132 4.272 4.120 0.034 0.000 0.236 361 V C 0.941 177.034 176.094 -0.002 0.000 1.040 361 V CA 3.904 66.203 62.300 -0.002 0.000 0.996 361 V CB -1.957 29.864 31.823 -0.004 0.000 0.640 361 V HN 0.649 nan 8.190 nan 0.000 0.456 362 P HA -0.279 nan 4.420 nan 0.000 0.234 362 P C 0.572 177.871 177.300 -0.002 0.000 1.067 362 P CA 3.921 67.017 63.100 -0.007 0.000 1.034 362 P CB -0.669 31.025 31.700 -0.009 0.000 0.739 363 F N -5.519 114.432 119.950 0.002 0.000 2.183 363 F HA -0.008 4.540 4.527 0.034 0.000 0.318 363 F C 0.642 176.447 175.800 0.009 0.000 1.291 363 F CA -1.033 56.970 58.000 0.005 0.000 0.913 363 F CB -2.207 36.796 39.000 0.005 0.000 4.132 363 F HN 0.021 nan 8.300 nan 0.000 0.140 364 T N 2.064 116.626 114.554 0.013 0.000 2.680 364 T HA 0.502 4.873 4.350 0.034 0.000 0.314 364 T C 0.117 174.830 174.700 0.022 0.000 1.045 364 T CA 0.711 62.822 62.100 0.018 0.000 1.025 364 T CB 1.078 69.958 68.868 0.020 0.000 1.000 364 T HN 0.992 nan 8.240 nan 0.000 0.535 365 E N 1.186 121.404 120.200 0.031 0.000 2.759 365 E HA 0.229 4.599 4.350 0.034 0.000 0.318 365 E C -2.146 174.482 176.600 0.047 0.000 1.093 365 E CA -1.832 54.590 56.400 0.037 0.000 0.762 365 E CB 1.373 31.099 29.700 0.043 0.000 1.543 365 E HN 0.210 nan 8.360 nan 0.000 0.381 366 P HA -0.183 nan 4.420 nan 0.000 0.221 366 P C -0.386 176.944 177.300 0.049 0.000 1.160 366 P CA 2.012 65.135 63.100 0.038 0.000 0.933 366 P CB 0.269 31.987 31.700 0.029 0.000 0.793 367 A N -3.590 119.263 122.820 0.055 0.000 0.654 367 A HA 0.383 4.724 4.320 0.034 0.000 0.174 367 A C 0.369 177.978 177.584 0.042 0.000 0.899 367 A CA 0.081 52.155 52.037 0.062 0.000 0.574 367 A CB -0.596 18.432 19.000 0.047 0.000 0.349 367 A HN 0.036 nan 8.150 nan 0.000 0.358 368 S N -0.626 115.106 115.700 0.052 0.000 1.853 368 S HA 0.077 4.568 4.470 0.034 0.000 0.218 368 S C 1.704 176.341 174.600 0.062 0.000 0.823 368 S CA 0.811 59.035 58.200 0.039 0.000 1.614 368 S CB -0.805 62.417 63.200 0.038 0.000 1.088 368 S HN 2.048 nan 8.310 nan 0.000 0.475 369 V N 1.379 121.359 119.914 0.110 0.000 3.140 369 V HA 0.183 4.324 4.120 0.034 0.000 0.269 369 V C 0.975 177.135 176.094 0.110 0.000 1.149 369 V CA 1.768 64.184 62.300 0.195 0.000 1.162 369 V CB -0.728 31.300 31.823 0.341 0.000 0.756 369 V HN 0.377 nan 8.190 nan 0.000 0.523 370 L N 1.454 122.683 121.223 0.009 0.000 3.029 370 L HA 0.668 5.029 4.340 0.034 0.000 0.231 370 L C 1.144 177.972 176.870 -0.070 0.000 1.327 370 L CA 0.141 54.918 54.840 -0.105 0.000 1.166 370 L CB -0.494 41.483 42.059 -0.136 0.000 1.532 370 L HN 0.305 nan 8.230 nan 0.000 0.473 371 A N 0.000 122.800 122.820 -0.033 0.000 2.254 371 A HA 0.000 4.341 4.320 0.034 0.000 0.244 371 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 371 A CB 0.000 19.002 19.000 0.003 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486