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_A DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.395 55.300 0.159 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 R N 2.533 123.083 120.500 0.084 0.000 2.393 2 R HA 0.831 5.172 4.340 0.000 0.000 0.310 2 R C -1.675 174.635 176.300 0.016 0.000 0.968 2 R CA -0.576 55.554 56.100 0.050 0.000 0.867 2 R CB 2.101 32.420 30.300 0.031 0.000 1.124 2 R HN 0.592 nan 8.270 nan 0.000 0.450 3 V N 2.769 122.679 119.914 -0.006 0.000 2.459 3 V HA 0.681 4.801 4.120 0.000 0.000 0.295 3 V C 0.295 176.341 176.094 -0.079 0.000 1.029 3 V CA -0.717 61.556 62.300 -0.045 0.000 0.874 3 V CB 1.822 33.612 31.823 -0.055 0.000 0.985 3 V HN 0.927 nan 8.190 nan 0.000 0.438 4 G N 3.854 112.585 108.800 -0.115 0.000 2.542 4 G HA2 0.772 4.732 3.960 0.000 0.000 0.311 4 G HA3 0.772 4.732 3.960 0.000 0.000 0.311 4 G C -1.533 173.234 174.900 -0.222 0.000 1.298 4 G CA -0.512 44.489 45.100 -0.165 0.000 0.973 4 G HN 0.513 nan 8.290 nan 0.000 0.487 5 I N 3.294 123.725 120.570 -0.231 0.000 2.468 5 I HA 0.366 4.536 4.170 0.000 0.000 0.284 5 I C -2.239 173.745 176.117 -0.222 0.000 1.038 5 I CA -2.000 59.159 61.300 -0.236 0.000 1.083 5 I CB 2.805 40.664 38.000 -0.234 0.000 1.223 5 I HN 0.242 nan 8.210 nan 0.000 0.443 6 P HA 0.278 nan 4.420 nan 0.000 0.282 6 P C -0.436 176.835 177.300 -0.049 0.000 1.259 6 P CA -0.460 62.560 63.100 -0.134 0.000 0.826 6 P CB 0.773 32.374 31.700 -0.165 0.000 1.064 7 T N 2.094 116.651 114.554 0.005 0.000 2.934 7 T HA 0.030 4.380 4.350 0.000 0.000 0.306 7 T C 0.476 175.199 174.700 0.038 0.000 1.042 7 T CA 0.078 62.196 62.100 0.029 0.000 1.145 7 T CB -0.172 68.721 68.868 0.042 0.000 0.982 7 T HN 0.323 nan 8.240 nan 0.000 0.544 8 E N 2.440 122.657 120.200 0.029 0.000 2.366 8 E HA 0.042 4.392 4.350 0.000 0.000 0.266 8 E C 1.372 177.971 176.600 -0.001 0.000 1.015 8 E CA 0.114 56.527 56.400 0.021 0.000 0.906 8 E CB 0.958 30.662 29.700 0.008 0.000 0.979 8 E HN 0.844 nan 8.360 nan 0.000 0.443 9 T N 0.121 114.681 114.554 0.011 0.000 3.040 9 T HA 0.067 4.418 4.350 0.000 0.000 0.252 9 T C 0.837 175.512 174.700 -0.042 0.000 1.064 9 T CA -0.060 62.034 62.100 -0.009 0.000 1.110 9 T CB 0.317 69.189 68.868 0.006 0.000 0.921 9 T HN 0.123 nan 8.240 nan 0.000 0.480 10 K N 2.950 123.325 120.400 -0.041 0.000 2.527 10 K HA 0.063 4.383 4.320 0.000 0.000 0.278 10 K C 0.069 176.607 176.600 -0.102 0.000 0.981 10 K CA -0.013 56.241 56.287 -0.055 0.000 1.009 10 K CB 0.192 32.672 32.500 -0.032 0.000 0.895 10 K HN 0.553 nan 8.250 nan 0.000 0.493 11 N N 3.921 122.573 118.700 -0.079 0.000 2.454 11 N HA -0.091 4.649 4.740 0.000 0.000 0.260 11 N C -0.529 174.899 175.510 -0.137 0.000 1.218 11 N CA -0.180 52.816 53.050 -0.090 0.000 0.904 11 N CB 0.271 38.746 38.487 -0.021 0.000 1.065 11 N HN 0.566 nan 8.380 nan 0.000 0.462 12 N N 0.011 118.527 118.700 -0.306 0.000 2.721 12 N HA -0.199 4.541 4.740 0.000 0.000 0.249 12 N C -0.905 174.282 175.510 -0.539 0.000 1.072 12 N CA 1.085 53.859 53.050 -0.460 0.000 0.710 12 N CB -0.673 37.954 38.487 0.233 0.000 0.993 12 N HN 0.730 nan 8.380 nan 0.000 0.547 13 E N -0.092 119.712 120.200 -0.659 0.000 2.114 13 E HA 0.401 4.751 4.350 0.000 0.000 0.266 13 E C -0.176 176.090 176.600 -0.557 0.000 0.896 13 E CA -0.537 55.639 56.400 -0.373 0.000 0.750 13 E CB 0.156 29.781 29.700 -0.126 0.000 1.121 13 E HN 0.161 nan 8.360 nan 0.000 0.413 14 F N 2.273 122.243 119.950 0.033 0.000 2.678 14 F HA 0.378 4.905 4.527 0.000 0.000 0.305 14 F C 1.010 176.841 175.800 0.051 0.000 1.090 14 F CA -0.516 57.499 58.000 0.026 0.000 1.272 14 F CB 0.328 39.322 39.000 -0.010 0.000 1.060 14 F HN 0.103 nan 8.300 nan 0.000 0.576 15 R N 0.360 120.978 120.500 0.197 0.000 2.583 15 R HA 0.542 4.882 4.340 0.000 0.000 0.268 15 R C -0.702 175.675 176.300 0.128 0.000 1.101 15 R CA -0.484 55.716 56.100 0.166 0.000 1.180 15 R CB 1.581 31.980 30.300 0.165 0.000 1.128 15 R HN -0.008 nan 8.270 nan 0.000 0.568 16 V N -0.062 119.923 119.914 0.118 0.000 3.007 16 V HA 0.483 4.603 4.120 0.000 0.000 0.311 16 V C -0.223 175.910 176.094 0.065 0.000 1.120 16 V CA -0.379 61.981 62.300 0.099 0.000 0.980 16 V CB 2.047 33.964 31.823 0.158 0.000 1.033 16 V HN 0.889 nan 8.190 nan 0.000 0.429 17 A N 5.661 128.498 122.820 0.028 0.000 2.276 17 A HA 0.550 4.870 4.320 0.000 0.000 0.212 17 A C 0.290 177.862 177.584 -0.019 0.000 1.230 17 A CA 0.535 52.577 52.037 0.008 0.000 0.844 17 A CB -0.641 18.363 19.000 0.007 0.000 0.860 17 A HN 0.903 nan 8.150 nan 0.000 0.486 18 I N -1.571 118.998 120.570 -0.002 0.000 2.947 18 I HA 0.361 4.532 4.170 0.000 0.000 0.301 18 I C -0.454 175.724 176.117 0.101 0.000 1.453 18 I CA -0.373 60.926 61.300 -0.001 0.000 0.984 18 I CB 2.298 40.273 38.000 -0.042 0.000 1.333 18 I HN 0.158 nan 8.210 nan 0.000 0.475 19 T N 1.363 115.936 114.554 0.032 0.000 2.940 19 T HA 0.572 4.922 4.350 0.000 0.000 0.288 19 T C -2.424 172.381 174.700 0.175 0.000 1.045 19 T CA -1.794 60.305 62.100 -0.003 0.000 1.018 19 T CB 1.854 70.426 68.868 -0.494 0.000 1.151 19 T HN 0.295 nan 8.240 nan 0.000 0.529 20 P HA -0.085 nan 4.420 nan 0.000 0.216 20 P C 1.716 179.071 177.300 0.093 0.000 1.153 20 P CA 1.828 65.009 63.100 0.135 0.000 0.858 20 P CB -0.335 31.374 31.700 0.015 0.000 0.789 21 A N -0.186 122.666 122.820 0.054 0.000 1.892 21 A HA -0.181 4.140 4.320 0.000 0.000 0.218 21 A C 2.511 180.120 177.584 0.041 0.000 1.188 21 A CA 2.361 54.429 52.037 0.052 0.000 0.631 21 A CB -1.934 17.104 19.000 0.063 0.000 0.822 21 A HN 0.303 nan 8.150 nan 0.000 0.447 22 G N -0.988 107.828 108.800 0.027 0.000 2.408 22 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 22 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 22 G C 1.503 176.422 174.900 0.031 0.000 1.150 22 G CA 1.097 46.209 45.100 0.020 0.000 0.776 22 G HN 0.325 nan 8.290 nan 0.000 0.542 23 V N 1.637 121.588 119.914 0.061 0.000 2.295 23 V HA -0.173 3.947 4.120 0.000 0.000 0.246 23 V C 3.354 179.480 176.094 0.055 0.000 1.049 23 V CA 2.119 64.454 62.300 0.058 0.000 1.024 23 V CB -0.927 30.968 31.823 0.121 0.000 0.648 23 V HN 0.471 nan 8.190 nan 0.000 0.447 24 A N -0.557 122.300 122.820 0.062 0.000 1.892 24 A HA -0.251 4.069 4.320 0.000 0.000 0.218 24 A C 2.204 179.814 177.584 0.043 0.000 1.188 24 A CA 1.920 53.987 52.037 0.051 0.000 0.631 24 A CB -0.493 18.537 19.000 0.050 0.000 0.822 24 A HN 0.548 nan 8.150 nan 0.000 0.447 25 E N -0.600 119.623 120.200 0.039 0.000 2.077 25 E HA -0.157 4.193 4.350 0.000 0.000 0.193 25 E C 1.974 178.603 176.600 0.048 0.000 0.989 25 E CA 0.916 57.337 56.400 0.035 0.000 0.800 25 E CB -0.393 29.321 29.700 0.024 0.000 0.746 25 E HN 0.437 nan 8.360 nan 0.000 0.452 26 L N 0.852 122.104 121.223 0.048 0.000 2.056 26 L HA -0.096 4.244 4.340 0.000 0.000 0.207 26 L C 2.384 179.339 176.870 0.141 0.000 1.078 26 L CA 1.617 56.506 54.840 0.081 0.000 0.749 26 L CB -1.220 40.852 42.059 0.021 0.000 0.901 26 L HN 0.083 nan 8.230 nan 0.000 0.433 27 T N -0.898 113.704 114.554 0.080 0.000 2.674 27 T HA -0.242 4.108 4.350 0.000 0.000 0.265 27 T C 2.019 176.743 174.700 0.041 0.000 1.039 27 T CA 1.401 63.535 62.100 0.058 0.000 1.150 27 T CB -0.182 68.712 68.868 0.042 0.000 0.864 27 T HN 0.239 nan 8.240 nan 0.000 0.427 28 R N 0.966 121.490 120.500 0.040 0.000 2.200 28 R HA -0.034 4.306 4.340 0.000 0.000 0.234 28 R C 1.706 178.018 176.300 0.020 0.000 1.127 28 R CA 1.170 57.285 56.100 0.025 0.000 0.989 28 R CB -0.018 30.297 30.300 0.026 0.000 0.869 28 R HN 0.316 nan 8.270 nan 0.000 0.459 29 R N -0.931 119.600 120.500 0.052 0.000 2.356 29 R HA 0.124 4.464 4.340 0.000 0.000 0.234 29 R C 0.657 176.886 176.300 -0.119 0.000 0.929 29 R CA 0.492 56.612 56.100 0.034 0.000 1.084 29 R CB 0.674 31.076 30.300 0.169 0.000 1.105 29 R HN 0.400 nan 8.270 nan 0.000 0.515 30 G N 1.240 109.982 108.800 -0.097 0.000 2.160 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 30 G C -0.440 174.297 174.900 -0.272 0.000 1.022 30 G CA 0.059 45.056 45.100 -0.172 0.000 0.741 30 G HN 0.467 nan 8.290 nan 0.000 0.508 31 H N -0.044 119.014 119.070 -0.020 0.000 2.496 31 H HA 0.677 5.233 4.556 0.000 0.000 0.342 31 H C 0.541 175.858 175.328 -0.018 0.000 1.170 31 H CA 0.557 56.592 56.048 -0.021 0.000 1.274 31 H CB 0.998 30.746 29.762 -0.025 0.000 1.538 31 H HN 0.560 nan 8.280 nan 0.000 0.542 32 E N 1.158 121.418 120.200 0.100 0.000 2.191 32 E HA 0.549 4.899 4.350 0.000 0.000 0.278 32 E C -1.027 175.589 176.600 0.027 0.000 0.972 32 E CA -0.939 55.487 56.400 0.044 0.000 0.804 32 E CB 1.208 30.920 29.700 0.020 0.000 1.110 32 E HN 0.438 nan 8.360 nan 0.000 0.394 33 V N 3.173 123.087 119.914 0.000 0.000 2.357 33 V HA 0.441 4.561 4.120 0.000 0.000 0.284 33 V C -0.083 175.971 176.094 -0.067 0.000 1.018 33 V CA -0.624 61.651 62.300 -0.041 0.000 0.841 33 V CB 0.889 32.678 31.823 -0.056 0.000 0.991 33 V HN 0.763 nan 8.190 nan 0.000 0.437 34 L N 6.236 127.407 121.223 -0.086 0.000 2.287 34 L HA 0.621 4.961 4.340 0.000 0.000 0.287 34 L C -0.601 176.179 176.870 -0.151 0.000 1.022 34 L CA -0.282 54.503 54.840 -0.092 0.000 0.814 34 L CB 1.466 43.485 42.059 -0.066 0.000 1.217 34 L HN 0.481 nan 8.230 nan 0.000 0.420 35 I N 3.127 123.595 120.570 -0.170 0.000 2.465 35 I HA 0.230 4.400 4.170 0.000 0.000 0.291 35 I C -0.033 176.003 176.117 -0.136 0.000 1.014 35 I CA -0.603 60.554 61.300 -0.239 0.000 1.093 35 I CB 2.298 40.027 38.000 -0.452 0.000 1.267 35 I HN 0.663 nan 8.210 nan 0.000 0.431 36 Q N 4.347 124.083 119.800 -0.107 0.000 2.271 36 Q HA 0.274 4.614 4.340 0.000 0.000 0.273 36 Q C 0.115 176.112 176.000 -0.005 0.000 1.051 36 Q CA -0.405 55.376 55.803 -0.036 0.000 0.901 36 Q CB 1.019 29.749 28.738 -0.014 0.000 1.174 36 Q HN 0.777 nan 8.270 nan 0.000 0.385 37 A N 3.499 126.331 122.820 0.019 0.000 2.598 37 A HA 0.271 4.591 4.320 0.000 0.000 0.239 37 A C 1.270 178.892 177.584 0.065 0.000 1.032 37 A CA 0.923 52.990 52.037 0.050 0.000 0.760 37 A CB -0.567 18.460 19.000 0.044 0.000 0.946 37 A HN 1.316 nan 8.150 nan 0.000 0.512 38 G N 1.034 109.892 108.800 0.097 0.000 2.217 38 G HA2 -0.034 3.926 3.960 0.000 0.000 0.246 38 G HA3 -0.034 3.926 3.960 0.000 0.000 0.246 38 G C 1.307 176.279 174.900 0.120 0.000 0.990 38 G CA 1.133 46.292 45.100 0.098 0.000 0.627 38 G HN 2.092 nan 8.290 nan 0.000 0.522 39 A N 0.353 123.249 122.820 0.126 0.000 2.024 39 A HA 0.334 4.654 4.320 0.000 0.000 0.220 39 A C 2.504 180.214 177.584 0.210 0.000 1.164 39 A CA 2.320 54.431 52.037 0.124 0.000 0.643 39 A CB -0.594 18.433 19.000 0.046 0.000 0.806 39 A HN 1.674 nan 8.150 nan 0.000 0.451 40 G N -1.521 107.478 108.800 0.331 0.000 3.088 40 G HA2 0.188 4.148 3.960 0.000 0.000 0.217 40 G HA3 0.188 4.148 3.960 0.000 0.000 0.217 40 G C 1.064 176.042 174.900 0.131 0.000 1.159 40 G CA 0.516 45.786 45.100 0.283 0.000 0.760 40 G HN 0.588 nan 8.290 nan 0.000 0.550 41 E N 0.359 120.633 120.200 0.124 0.000 2.072 41 E HA -0.046 4.305 4.350 0.000 0.000 0.191 41 E C 2.648 179.306 176.600 0.097 0.000 0.985 41 E CA 0.836 57.289 56.400 0.088 0.000 0.801 41 E CB -0.110 29.641 29.700 0.084 0.000 0.750 41 E HN 0.347 nan 8.360 nan 0.000 0.452 42 G N -0.310 108.580 108.800 0.149 0.000 2.470 42 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 42 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 42 G C 1.361 176.347 174.900 0.144 0.000 1.121 42 G CA 0.744 45.972 45.100 0.213 0.000 0.766 42 G HN 0.128 nan 8.290 nan 0.000 0.553 43 S N -0.148 115.626 115.700 0.124 0.000 2.575 43 S HA 0.502 4.972 4.470 0.000 0.000 0.237 43 S C 1.297 175.937 174.600 0.067 0.000 0.975 43 S CA 0.493 58.756 58.200 0.104 0.000 0.960 43 S CB 0.369 63.649 63.200 0.134 0.000 0.822 43 S HN 1.241 nan 8.310 nan 0.000 0.472 44 A N 0.986 123.828 122.820 0.036 0.000 2.860 44 A HA -0.195 4.125 4.320 0.000 0.000 0.267 44 A C 0.149 177.719 177.584 -0.023 0.000 1.421 44 A CA 0.626 52.665 52.037 0.005 0.000 0.831 44 A CB -2.368 16.629 19.000 -0.005 0.000 1.041 44 A HN 0.534 nan 8.150 nan 0.000 0.623 45 I N 1.787 122.323 120.570 -0.057 0.000 2.330 45 I HA 0.372 4.542 4.170 0.000 0.000 0.289 45 I C 1.062 177.059 176.117 -0.200 0.000 1.001 45 I CA 0.178 61.351 61.300 -0.210 0.000 1.193 45 I CB 1.626 39.369 38.000 -0.429 0.000 1.345 45 I HN 0.479 nan 8.210 nan 0.000 0.461 46 T N 0.138 114.594 114.554 -0.164 0.000 2.849 46 T HA 0.172 4.522 4.350 0.000 0.000 0.284 46 T C 0.808 175.486 174.700 -0.037 0.000 1.004 46 T CA -0.680 61.382 62.100 -0.064 0.000 1.021 46 T CB 1.374 70.221 68.868 -0.034 0.000 1.013 46 T HN 0.439 nan 8.240 nan 0.000 0.527 47 D N 0.864 121.311 120.400 0.078 0.000 2.144 47 D HA -0.073 4.567 4.640 0.000 0.000 0.199 47 D C 2.353 178.726 176.300 0.122 0.000 0.984 47 D CA 1.615 55.715 54.000 0.166 0.000 0.834 47 D CB -0.763 40.114 40.800 0.128 0.000 0.955 47 D HN 0.747 nan 8.370 nan 0.000 0.465 48 A N 1.511 124.364 122.820 0.055 0.000 1.883 48 A HA -0.230 4.090 4.320 0.000 0.000 0.217 48 A C 1.870 179.470 177.584 0.026 0.000 1.186 48 A CA 1.925 53.985 52.037 0.038 0.000 0.624 48 A CB -0.512 18.498 19.000 0.017 0.000 0.822 48 A HN 0.067 nan 8.150 nan 0.000 0.444 49 D N -0.817 119.563 120.400 -0.034 0.000 2.116 49 D HA -0.160 4.481 4.640 0.000 0.000 0.193 49 D C 1.665 177.949 176.300 -0.026 0.000 0.998 49 D CA 1.304 55.253 54.000 -0.085 0.000 0.836 49 D CB -0.457 40.207 40.800 -0.226 0.000 0.951 49 D HN 0.428 nan 8.370 nan 0.000 0.449 50 F N 1.388 121.348 119.950 0.015 0.000 2.102 50 F HA -0.066 4.461 4.527 0.000 0.000 0.298 50 F C 2.421 178.226 175.800 0.009 0.000 1.105 50 F CA 0.748 58.753 58.000 0.008 0.000 1.239 50 F CB -0.503 38.499 39.000 0.004 0.000 0.991 50 F HN -0.133 nan 8.300 nan 0.000 0.474 51 K N -0.030 120.494 120.400 0.208 0.000 2.009 51 K HA -0.199 4.122 4.320 0.000 0.000 0.210 51 K C 2.282 178.933 176.600 0.086 0.000 1.049 51 K CA 1.351 57.707 56.287 0.115 0.000 0.929 51 K CB -0.545 32.005 32.500 0.083 0.000 0.714 51 K HN 0.210 nan 8.250 nan 0.000 0.440 52 A N 0.987 123.851 122.820 0.073 0.000 1.997 52 A HA -0.190 4.130 4.320 0.000 0.000 0.221 52 A C 2.095 179.713 177.584 0.058 0.000 1.172 52 A CA 2.140 54.208 52.037 0.052 0.000 0.645 52 A CB -0.521 18.500 19.000 0.036 0.000 0.813 52 A HN 0.418 nan 8.150 nan 0.000 0.454 53 A N -2.527 120.343 122.820 0.084 0.000 2.275 53 A HA 0.450 4.770 4.320 0.000 0.000 0.212 53 A C 1.594 179.222 177.584 0.074 0.000 1.201 53 A CA 1.125 53.211 52.037 0.082 0.000 0.843 53 A CB -0.559 18.503 19.000 0.104 0.000 0.873 53 A HN 1.868 nan 8.150 nan 0.000 0.492 54 G N -2.249 106.593 108.800 0.070 0.000 2.175 54 G HA2 0.194 4.154 3.960 0.000 0.000 0.182 54 G HA3 0.194 4.154 3.960 0.000 0.000 0.182 54 G C 0.344 175.268 174.900 0.041 0.000 1.003 54 G CA 0.013 45.142 45.100 0.049 0.000 0.666 54 G HN 1.404 nan 8.290 nan 0.000 0.506 55 A N -0.130 122.722 122.820 0.053 0.000 2.371 55 A HA 0.729 5.049 4.320 0.000 0.000 0.257 55 A C 0.371 177.960 177.584 0.009 0.000 1.089 55 A CA 0.153 52.197 52.037 0.011 0.000 0.794 55 A CB 0.431 19.416 19.000 -0.026 0.000 1.029 55 A HN 0.434 nan 8.150 nan 0.000 0.488 56 Q N 0.982 120.773 119.800 -0.015 0.000 2.331 56 Q HA 0.468 4.808 4.340 0.000 0.000 0.257 56 Q C -0.917 175.070 176.000 -0.021 0.000 0.957 56 Q CA 0.001 55.799 55.803 -0.008 0.000 0.923 56 Q CB 1.197 29.931 28.738 -0.007 0.000 1.212 56 Q HN 0.667 nan 8.270 nan 0.000 0.443 57 L N 2.408 123.631 121.223 0.000 0.000 2.397 57 L HA 0.472 4.812 4.340 0.000 0.000 0.271 57 L C -0.336 176.534 176.870 0.001 0.000 1.148 57 L CA -0.570 54.270 54.840 0.000 0.000 0.825 57 L CB 0.706 42.785 42.059 0.032 0.000 1.117 57 L HN 0.306 nan 8.230 nan 0.000 0.456 58 V N 1.177 121.090 119.914 -0.003 0.000 2.808 58 V HA 0.305 4.425 4.120 0.000 0.000 0.308 58 V C 0.808 176.910 176.094 0.014 0.000 1.099 58 V CA -0.256 62.046 62.300 0.004 0.000 0.920 58 V CB 1.895 33.716 31.823 -0.005 0.000 1.014 58 V HN 0.910 nan 8.190 nan 0.000 0.425 59 G N 2.799 111.611 108.800 0.021 0.000 2.448 59 G HA2 0.064 4.024 3.960 0.000 0.000 0.218 59 G HA3 0.064 4.024 3.960 0.000 0.000 0.218 59 G C 0.573 175.492 174.900 0.032 0.000 1.135 59 G CA 1.231 46.347 45.100 0.026 0.000 0.784 59 G HN 0.784 nan 8.290 nan 0.000 0.543 60 T N -4.168 110.408 114.554 0.037 0.000 2.906 60 T HA 0.680 5.031 4.350 0.000 0.000 0.295 60 T C 1.146 175.891 174.700 0.076 0.000 1.075 60 T CA 0.110 62.240 62.100 0.050 0.000 1.005 60 T CB 1.944 70.841 68.868 0.047 0.000 1.136 60 T HN 0.167 nan 8.240 nan 0.000 0.498 61 A N 1.247 124.131 122.820 0.105 0.000 1.877 61 A HA -0.063 4.257 4.320 0.000 0.000 0.216 61 A C 1.856 179.602 177.584 0.270 0.000 1.186 61 A CA 1.946 54.105 52.037 0.202 0.000 0.620 61 A CB -1.208 17.931 19.000 0.231 0.000 0.822 61 A HN 0.897 nan 8.150 nan 0.000 0.443 62 D N -0.828 119.670 120.400 0.162 0.000 2.149 62 D HA -0.226 4.414 4.640 0.000 0.000 0.194 62 D C 1.986 178.379 176.300 0.154 0.000 1.001 62 D CA 1.790 55.870 54.000 0.134 0.000 0.849 62 D CB -0.376 40.460 40.800 0.060 0.000 0.939 62 D HN 0.719 nan 8.370 nan 0.000 0.449 63 Q N 0.108 119.976 119.800 0.113 0.000 2.297 63 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 63 Q C 1.863 177.911 176.000 0.080 0.000 0.962 63 Q CA 0.503 56.356 55.803 0.083 0.000 0.879 63 Q CB 0.321 29.090 28.738 0.052 0.000 0.947 63 Q HN 0.131 nan 8.270 nan 0.000 0.462 64 V N -0.505 119.461 119.914 0.088 0.000 2.323 64 V HA -0.208 3.913 4.120 0.000 0.000 0.244 64 V C 1.525 177.638 176.094 0.031 0.000 1.041 64 V CA 1.645 63.950 62.300 0.008 0.000 1.025 64 V CB -0.608 31.172 31.823 -0.072 0.000 0.656 64 V HN 0.481 nan 8.190 nan 0.000 0.451 65 W N 0.475 121.774 121.300 -0.003 0.000 2.381 65 W HA 0.180 4.841 4.660 0.000 0.000 0.301 65 W C 1.506 178.030 176.519 0.008 0.000 1.205 65 W CA 0.868 58.215 57.345 0.002 0.000 1.285 65 W CB -0.277 29.185 29.460 0.003 0.000 1.133 65 W HN 0.133 nan 8.180 nan 0.000 0.521 66 A N 0.773 123.743 122.820 0.250 0.000 2.363 66 A HA 0.393 4.713 4.320 0.000 0.000 0.270 66 A C 0.147 177.790 177.584 0.098 0.000 1.121 66 A CA 0.594 52.717 52.037 0.143 0.000 0.800 66 A CB 0.255 19.318 19.000 0.105 0.000 1.052 66 A HN 0.382 nan 8.150 nan 0.000 0.493 67 D N -0.919 119.524 120.400 0.072 0.000 1.959 67 D HA -0.133 4.507 4.640 0.000 0.000 0.238 67 D C 0.395 176.714 176.300 0.031 0.000 1.038 67 D CA 1.798 55.825 54.000 0.045 0.000 1.454 67 D CB -1.492 39.328 40.800 0.035 0.000 1.425 67 D HN 1.151 nan 8.370 nan 0.000 0.702 68 A N 0.747 123.580 122.820 0.021 0.000 2.331 68 A HA 0.465 4.785 4.320 0.000 0.000 0.283 68 A C 0.760 178.354 177.584 0.016 0.000 1.142 68 A CA 0.069 52.102 52.037 -0.006 0.000 0.812 68 A CB 0.621 19.579 19.000 -0.070 0.000 1.074 68 A HN 0.137 nan 8.150 nan 0.000 0.497 69 D N 0.860 121.274 120.400 0.022 0.000 2.162 69 D HA 0.004 4.644 4.640 0.000 0.000 0.205 69 D C 0.054 176.370 176.300 0.027 0.000 0.964 69 D CA 0.975 55.001 54.000 0.043 0.000 0.847 69 D CB 0.132 40.968 40.800 0.059 0.000 0.988 69 D HN 0.359 nan 8.370 nan 0.000 0.480 70 L N 1.414 122.638 121.223 0.001 0.000 2.305 70 L HA 0.409 4.749 4.340 0.000 0.000 0.284 70 L C -1.187 175.647 176.870 -0.060 0.000 1.013 70 L CA -0.741 54.090 54.840 -0.015 0.000 0.819 70 L CB 1.486 43.539 42.059 -0.011 0.000 1.227 70 L HN -0.193 nan 8.230 nan 0.000 0.417 71 L N 5.825 126.994 121.223 -0.091 0.000 2.287 71 L HA 0.556 4.896 4.340 0.000 0.000 0.287 71 L C -1.210 175.569 176.870 -0.151 0.000 1.022 71 L CA -0.168 54.547 54.840 -0.208 0.000 0.814 71 L CB 1.089 42.911 42.059 -0.396 0.000 1.217 71 L HN 0.577 nan 8.230 nan 0.000 0.420 72 L N 5.988 127.122 121.223 -0.148 0.000 2.272 72 L HA 0.540 4.880 4.340 0.000 0.000 0.289 72 L C -0.175 176.613 176.870 -0.138 0.000 1.032 72 L CA -0.435 54.358 54.840 -0.078 0.000 0.810 72 L CB 1.239 43.287 42.059 -0.019 0.000 1.205 72 L HN 0.644 nan 8.230 nan 0.000 0.422 73 K N 1.607 121.922 120.400 -0.142 0.000 2.409 73 K HA 0.524 4.844 4.320 0.000 0.000 0.252 73 K C 0.122 176.700 176.600 -0.037 0.000 1.036 73 K CA -0.856 55.370 56.287 -0.101 0.000 0.871 73 K CB 2.583 35.023 32.500 -0.100 0.000 1.374 73 K HN 0.174 nan 8.250 nan 0.000 0.459 74 V N 0.275 120.223 119.914 0.056 0.000 2.627 74 V HA 0.081 4.202 4.120 0.000 0.000 0.239 74 V C 0.441 176.698 176.094 0.272 0.000 1.077 74 V CA 0.914 63.334 62.300 0.199 0.000 1.103 74 V CB 0.088 32.031 31.823 0.200 0.000 0.802 74 V HN 0.509 nan 8.190 nan 0.000 0.482 75 K N 1.227 121.732 120.400 0.176 0.000 2.210 75 K HA 0.332 4.652 4.320 0.000 0.000 0.236 75 K C -0.006 176.672 176.600 0.130 0.000 1.016 75 K CA -0.539 55.858 56.287 0.185 0.000 0.913 75 K CB 1.017 33.592 32.500 0.126 0.000 1.141 75 K HN 0.355 nan 8.250 nan 0.000 0.462 76 E N 1.671 121.958 120.200 0.147 0.000 2.390 76 E HA 0.160 4.511 4.350 0.000 0.000 0.261 76 E C -2.412 174.263 176.600 0.125 0.000 1.076 76 E CA -1.671 54.806 56.400 0.128 0.000 0.905 76 E CB -0.202 29.587 29.700 0.148 0.000 0.984 76 E HN 0.108 nan 8.360 nan 0.000 0.427 77 P HA 0.093 nan 4.420 nan 0.000 0.264 77 P C -0.240 177.068 177.300 0.013 0.000 1.193 77 P CA 0.309 63.497 63.100 0.147 0.000 0.763 77 P CB 0.365 32.200 31.700 0.225 0.000 0.810 78 I N 1.987 122.481 120.570 -0.128 0.000 2.797 78 I HA 0.162 4.332 4.170 0.000 0.000 0.310 78 I C 1.698 177.382 176.117 -0.721 0.000 0.990 78 I CA -0.463 60.673 61.300 -0.272 0.000 1.228 78 I CB 1.538 39.448 38.000 -0.150 0.000 1.406 78 I HN 0.408 nan 8.210 nan 0.000 0.534 79 A N 4.203 126.554 122.820 -0.782 0.000 1.894 79 A HA -0.319 4.001 4.320 0.000 0.000 0.220 79 A C 2.140 179.329 177.584 -0.658 0.000 1.237 79 A CA 2.537 54.000 52.037 -0.957 0.000 0.660 79 A CB -1.222 17.570 19.000 -0.347 0.000 0.835 79 A HN 0.898 nan 8.150 nan 0.000 0.461 80 A N -1.305 121.298 122.820 -0.362 0.000 2.272 80 A HA -0.091 4.229 4.320 0.000 0.000 0.213 80 A C 1.688 179.116 177.584 -0.261 0.000 1.183 80 A CA 1.734 53.631 52.037 -0.234 0.000 0.719 80 A CB -0.454 18.454 19.000 -0.153 0.000 0.771 80 A HN 0.726 nan 8.150 nan 0.000 0.484 81 E N -2.424 117.559 120.200 -0.361 0.000 2.490 81 E HA 0.063 4.413 4.350 0.000 0.000 0.209 81 E C 0.878 177.263 176.600 -0.358 0.000 0.971 81 E CA -0.217 55.941 56.400 -0.404 0.000 0.988 81 E CB 0.061 29.555 29.700 -0.342 0.000 1.029 81 E HN 0.610 nan 8.360 nan 0.000 0.496 82 Y N 0.887 121.046 120.300 -0.234 0.000 2.139 82 Y HA -0.185 4.366 4.550 0.000 0.000 0.282 82 Y C 2.509 178.280 175.900 -0.214 0.000 1.179 82 Y CA 1.485 59.470 58.100 -0.191 0.000 1.161 82 Y CB -1.229 37.161 38.460 -0.116 0.000 0.970 82 Y HN 0.124 nan 8.280 nan 0.000 0.511 83 G N -0.571 108.204 108.800 -0.043 0.000 2.479 83 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 83 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 83 G C 1.797 176.590 174.900 -0.179 0.000 1.115 83 G CA 0.699 45.740 45.100 -0.097 0.000 0.757 83 G HN 0.359 nan 8.290 nan 0.000 0.560 84 R N -1.176 119.105 120.500 -0.365 0.000 2.280 84 R HA 0.200 4.540 4.340 0.000 0.000 0.195 84 R C -0.060 176.064 176.300 -0.294 0.000 0.935 84 R CA -0.557 55.259 56.100 -0.473 0.000 1.033 84 R CB -0.002 29.658 30.300 -1.067 0.000 0.964 84 R HN 0.185 nan 8.270 nan 0.000 0.489 85 L N 1.325 122.409 121.223 -0.232 0.000 2.456 85 L HA 0.081 4.421 4.340 0.000 0.000 0.272 85 L C 0.653 177.548 176.870 0.043 0.000 1.189 85 L CA 1.012 55.845 54.840 -0.012 0.000 0.846 85 L CB 0.189 42.242 42.059 -0.009 0.000 1.111 85 L HN -0.007 nan 8.230 nan 0.000 0.475 86 R N 0.457 121.020 120.500 0.105 0.000 2.905 86 R HA 0.266 4.606 4.340 0.000 0.000 0.260 86 R C 0.685 177.035 176.300 0.082 0.000 1.086 86 R CA -0.894 55.268 56.100 0.103 0.000 0.978 86 R CB 1.353 31.737 30.300 0.141 0.000 1.215 86 R HN 0.619 nan 8.270 nan 0.000 0.480 87 H N 0.438 119.519 119.070 0.019 0.000 2.306 87 H HA 0.058 4.615 4.556 0.000 0.000 0.307 87 H C 0.825 176.159 175.328 0.010 0.000 1.061 87 H CA 1.797 57.844 56.048 -0.003 0.000 1.359 87 H CB 0.227 29.988 29.762 -0.003 0.000 1.407 87 H HN 0.724 nan 8.280 nan 0.000 0.517 88 G N 0.849 109.799 108.800 0.251 0.000 3.782 88 G HA2 0.144 4.104 3.960 0.000 0.000 0.288 88 G HA3 0.144 4.104 3.960 0.000 0.000 0.288 88 G C -0.148 174.825 174.900 0.122 0.000 1.300 88 G CA -0.280 44.941 45.100 0.203 0.000 1.261 88 G HN 0.385 nan 8.290 nan 0.000 0.591 89 Q N 0.458 120.299 119.800 0.067 0.000 2.337 89 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 89 Q C -0.943 175.047 176.000 -0.017 0.000 1.043 89 Q CA -0.855 54.977 55.803 0.047 0.000 0.794 89 Q CB 1.700 30.489 28.738 0.084 0.000 1.281 89 Q HN 0.203 nan 8.270 nan 0.000 0.446 90 I N 4.456 125.013 120.570 -0.022 0.000 2.325 90 I HA 0.236 4.406 4.170 0.000 0.000 0.291 90 I C -0.591 175.506 176.117 -0.034 0.000 1.019 90 I CA -0.658 60.601 61.300 -0.068 0.000 1.302 90 I CB 0.950 38.928 38.000 -0.037 0.000 1.401 90 I HN 0.492 nan 8.210 nan 0.000 0.485 91 L N 7.877 129.080 121.223 -0.033 0.000 2.313 91 L HA 0.586 4.926 4.340 0.000 0.000 0.283 91 L C -1.493 175.406 176.870 0.049 0.000 1.013 91 L CA -0.084 54.753 54.840 -0.004 0.000 0.816 91 L CB 1.175 43.251 42.059 0.028 0.000 1.236 91 L HN 0.386 nan 8.230 nan 0.000 0.419 92 F N 4.917 124.752 119.950 -0.193 0.000 2.496 92 F HA 0.770 5.297 4.527 0.000 0.000 0.341 92 F C -0.301 175.127 175.800 -0.619 0.000 1.134 92 F CA -0.217 57.617 58.000 -0.277 0.000 0.968 92 F CB 1.363 40.315 39.000 -0.081 0.000 1.205 92 F HN 0.701 nan 8.300 nan 0.000 0.436 93 T N 4.474 118.377 114.554 -1.086 0.000 2.663 93 T HA 0.397 4.748 4.350 0.000 0.000 0.305 93 T C -1.417 172.543 174.700 -1.232 0.000 1.660 93 T CA -0.563 60.625 62.100 -1.520 0.000 0.976 93 T CB 0.326 68.878 68.868 -0.526 0.000 1.705 93 T HN 0.142 nan 8.240 nan 0.000 0.494 94 F N 2.571 122.180 119.950 -0.569 0.000 2.541 94 F HA 0.300 4.827 4.527 0.000 0.000 0.378 94 F C 1.389 177.091 175.800 -0.162 0.000 1.068 94 F CA -0.034 57.839 58.000 -0.211 0.000 1.199 94 F CB 0.461 39.501 39.000 0.068 0.000 1.091 94 F HN 0.356 nan 8.300 nan 0.000 0.555 95 L N 1.748 122.948 121.223 -0.039 0.000 2.347 95 L HA 0.097 4.437 4.340 0.000 0.000 0.196 95 L C 0.271 177.200 176.870 0.098 0.000 1.072 95 L CA -0.132 54.716 54.840 0.013 0.000 0.817 95 L CB -0.373 41.671 42.059 -0.025 0.000 1.029 95 L HN 0.606 nan 8.230 nan 0.000 0.478 96 H N -0.295 118.826 119.070 0.086 0.000 2.604 96 H HA -0.165 4.391 4.556 0.000 0.000 0.321 96 H C 1.147 176.500 175.328 0.042 0.000 1.132 96 H CA 0.139 56.222 56.048 0.058 0.000 1.129 96 H CB -1.829 27.957 29.762 0.040 0.000 1.526 96 H HN 0.215 nan 8.280 nan 0.000 0.415 97 L N -0.653 120.627 121.223 0.095 0.000 2.079 97 L HA -0.243 4.097 4.340 0.000 0.000 0.210 97 L C 2.753 179.659 176.870 0.059 0.000 1.081 97 L CA 1.308 56.186 54.840 0.064 0.000 0.752 97 L CB -0.537 41.539 42.059 0.029 0.000 0.896 97 L HN 0.703 nan 8.230 nan 0.000 0.433 98 A N 0.266 123.124 122.820 0.063 0.000 1.997 98 A HA -0.250 4.071 4.320 0.000 0.000 0.221 98 A C 2.347 179.960 177.584 0.049 0.000 1.172 98 A CA 2.019 54.087 52.037 0.051 0.000 0.645 98 A CB -0.612 18.421 19.000 0.054 0.000 0.813 98 A HN 0.450 nan 8.150 nan 0.000 0.454 99 A N -1.691 121.169 122.820 0.066 0.000 2.251 99 A HA 0.418 4.738 4.320 0.000 0.000 0.209 99 A C 1.050 178.657 177.584 0.039 0.000 1.187 99 A CA 1.006 53.069 52.037 0.043 0.000 0.823 99 A CB -0.215 18.803 19.000 0.031 0.000 0.846 99 A HN 0.835 nan 8.150 nan 0.000 0.486 100 S N -1.628 114.100 115.700 0.047 0.000 2.609 100 S HA 0.486 4.956 4.470 0.000 0.000 0.250 100 S C 0.959 175.576 174.600 0.028 0.000 1.112 100 S CA 0.468 58.696 58.200 0.045 0.000 1.102 100 S CB 0.665 63.908 63.200 0.072 0.000 1.124 100 S HN 0.698 nan 8.310 nan 0.000 0.460 101 R N 2.691 123.199 120.500 0.012 0.000 2.105 101 R HA 0.099 4.439 4.340 0.000 0.000 0.239 101 R C 2.452 178.733 176.300 -0.031 0.000 1.135 101 R CA 2.481 58.576 56.100 -0.009 0.000 0.967 101 R CB -1.699 28.595 30.300 -0.010 0.000 0.861 101 R HN 1.139 nan 8.270 nan 0.000 0.442 102 A N 0.105 122.917 122.820 -0.014 0.000 1.851 102 A HA -0.204 4.116 4.320 0.000 0.000 0.216 102 A C 2.690 180.180 177.584 -0.157 0.000 1.195 102 A CA 1.700 53.708 52.037 -0.048 0.000 0.622 102 A CB -1.489 17.545 19.000 0.057 0.000 0.831 102 A HN 0.814 nan 8.150 nan 0.000 0.444 103 C N -0.825 118.465 119.300 -0.016 0.000 2.398 103 C HA -0.144 4.316 4.460 0.000 0.000 0.276 103 C C 2.994 177.927 174.990 -0.096 0.000 1.222 103 C CA 2.165 61.176 59.018 -0.012 0.000 1.746 103 C CB -1.652 26.174 27.740 0.145 0.000 2.039 103 C HN 0.648 nan 8.230 nan 0.000 0.470 104 T N 0.108 114.627 114.554 -0.058 0.000 2.746 104 T HA -0.148 4.202 4.350 0.000 0.000 0.267 104 T C 1.435 176.073 174.700 -0.104 0.000 1.039 104 T CA 1.798 63.862 62.100 -0.059 0.000 1.142 104 T CB -0.435 68.413 68.868 -0.034 0.000 0.866 104 T HN 0.630 nan 8.240 nan 0.000 0.444 105 D N 1.332 121.652 120.400 -0.133 0.000 2.084 105 D HA -0.071 4.569 4.640 0.000 0.000 0.194 105 D C 2.500 178.677 176.300 -0.205 0.000 0.990 105 D CA 1.359 55.269 54.000 -0.151 0.000 0.826 105 D CB -0.248 40.467 40.800 -0.141 0.000 0.971 105 D HN 0.384 nan 8.370 nan 0.000 0.453 106 A N 1.096 123.709 122.820 -0.345 0.000 1.948 106 A HA -0.180 4.140 4.320 0.000 0.000 0.220 106 A C 2.415 179.869 177.584 -0.218 0.000 1.177 106 A CA 1.102 52.895 52.037 -0.407 0.000 0.636 106 A CB -0.777 17.679 19.000 -0.907 0.000 0.815 106 A HN 0.197 nan 8.150 nan 0.000 0.449 107 L N -0.868 120.259 121.223 -0.160 0.000 2.044 107 L HA -0.156 4.184 4.340 0.000 0.000 0.205 107 L C 2.544 179.349 176.870 -0.109 0.000 1.075 107 L CA 1.442 56.224 54.840 -0.096 0.000 0.747 107 L CB -0.601 41.422 42.059 -0.060 0.000 0.903 107 L HN 0.584 nan 8.230 nan 0.000 0.435 108 L N -3.336 117.821 121.223 -0.110 0.000 2.156 108 L HA -0.043 4.297 4.340 0.000 0.000 0.208 108 L C 2.015 178.816 176.870 -0.116 0.000 1.095 108 L CA 1.411 56.184 54.840 -0.112 0.000 0.770 108 L CB -1.170 40.835 42.059 -0.091 0.000 0.914 108 L HN 0.070 nan 8.230 nan 0.000 0.439 109 D N 0.969 121.302 120.400 -0.112 0.000 2.106 109 D HA -0.206 4.434 4.640 0.000 0.000 0.191 109 D C 2.268 178.515 176.300 -0.090 0.000 0.997 109 D CA 2.135 56.076 54.000 -0.098 0.000 0.834 109 D CB 0.082 40.814 40.800 -0.112 0.000 0.956 109 D HN 0.606 nan 8.370 nan 0.000 0.448 110 S N -1.027 114.615 115.700 -0.097 0.000 2.561 110 S HA 0.161 4.631 4.470 0.000 0.000 0.225 110 S C 1.669 176.190 174.600 -0.132 0.000 0.977 110 S CA 0.996 59.150 58.200 -0.076 0.000 0.926 110 S CB 0.251 63.416 63.200 -0.058 0.000 0.769 110 S HN 0.382 nan 8.310 nan 0.000 0.533 111 G N 0.909 109.592 108.800 -0.195 0.000 2.179 111 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 111 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 111 G C 0.128 174.792 174.900 -0.393 0.000 1.010 111 G CA 0.487 45.375 45.100 -0.354 0.000 0.736 111 G HN 0.770 nan 8.290 nan 0.000 0.513 112 T N 0.336 114.757 114.554 -0.222 0.000 2.930 112 T HA 0.466 4.816 4.350 0.000 0.000 0.306 112 T C 0.995 175.586 174.700 -0.181 0.000 1.045 112 T CA 1.070 63.077 62.100 -0.156 0.000 1.134 112 T CB 0.693 69.530 68.868 -0.052 0.000 0.961 112 T HN 0.950 nan 8.240 nan 0.000 0.545 113 T N 3.087 117.524 114.554 -0.196 0.000 2.738 113 T HA 0.525 4.875 4.350 0.000 0.000 0.298 113 T C -0.094 174.460 174.700 -0.243 0.000 0.962 113 T CA -0.699 61.226 62.100 -0.290 0.000 0.972 113 T CB -0.161 68.371 68.868 -0.559 0.000 0.928 113 T HN 0.651 nan 8.240 nan 0.000 0.474 114 S N 5.131 120.725 115.700 -0.176 0.000 2.532 114 S HA 0.797 5.267 4.470 0.000 0.000 0.301 114 S C -0.652 173.902 174.600 -0.076 0.000 1.083 114 S CA -0.941 57.199 58.200 -0.099 0.000 1.025 114 S CB 1.097 64.266 63.200 -0.051 0.000 1.056 114 S HN 0.738 nan 8.310 nan 0.000 0.494 115 I N 1.697 122.260 120.570 -0.012 0.000 2.499 115 I HA 0.583 4.753 4.170 0.000 0.000 0.288 115 I C -0.162 176.049 176.117 0.157 0.000 1.048 115 I CA -1.075 60.255 61.300 0.049 0.000 1.062 115 I CB 2.042 40.004 38.000 -0.064 0.000 1.238 115 I HN 0.888 nan 8.210 nan 0.000 0.426 116 A N 4.802 127.671 122.820 0.081 0.000 2.274 116 A HA 0.456 4.776 4.320 0.000 0.000 0.309 116 A C 0.267 177.875 177.584 0.041 0.000 1.226 116 A CA -0.329 51.695 52.037 -0.021 0.000 0.853 116 A CB 0.289 19.265 19.000 -0.040 0.000 1.146 116 A HN 0.683 nan 8.150 nan 0.000 0.518 117 Y N 1.520 121.659 120.300 -0.268 0.000 2.151 117 Y HA -0.250 4.301 4.550 0.000 0.000 0.284 117 Y C 2.550 178.338 175.900 -0.186 0.000 1.166 117 Y CA 2.100 59.928 58.100 -0.453 0.000 1.163 117 Y CB -0.294 37.507 38.460 -1.099 0.000 0.974 117 Y HN 0.852 nan 8.280 nan 0.000 0.511 118 E N -0.225 120.055 120.200 0.133 0.000 2.418 118 E HA -0.110 4.240 4.350 0.000 0.000 0.197 118 E C 1.307 177.953 176.600 0.076 0.000 1.026 118 E CA 1.596 58.098 56.400 0.169 0.000 0.862 118 E CB -0.690 29.074 29.700 0.107 0.000 0.799 118 E HN 0.528 nan 8.360 nan 0.000 0.518 119 T N -1.628 112.953 114.554 0.045 0.000 3.085 119 T HA 0.246 4.596 4.350 0.000 0.000 0.264 119 T C 0.547 175.262 174.700 0.025 0.000 1.019 119 T CA -0.386 61.735 62.100 0.035 0.000 0.910 119 T CB 0.083 68.968 68.868 0.027 0.000 1.059 119 T HN -0.070 nan 8.240 nan 0.000 0.542 120 V N 2.510 122.429 119.914 0.009 0.000 2.493 120 V HA 0.240 4.360 4.120 0.000 0.000 0.292 120 V C 0.038 176.119 176.094 -0.021 0.000 1.016 120 V CA 0.409 62.683 62.300 -0.044 0.000 1.097 120 V CB 0.450 32.164 31.823 -0.182 0.000 0.947 120 V HN 0.590 nan 8.190 nan 0.000 0.479 121 Q N 3.240 123.047 119.800 0.012 0.000 2.263 121 Q HA 0.387 4.728 4.340 0.000 0.000 0.266 121 Q C -0.179 175.855 176.000 0.057 0.000 1.002 121 Q CA -0.585 55.240 55.803 0.036 0.000 0.790 121 Q CB 2.134 30.893 28.738 0.036 0.000 1.272 121 Q HN 0.895 nan 8.270 nan 0.000 0.435 122 T N -0.527 114.068 114.554 0.069 0.000 2.788 122 T HA 0.404 4.754 4.350 0.000 0.000 0.287 122 T C 1.364 176.096 174.700 0.054 0.000 1.007 122 T CA 0.059 62.205 62.100 0.077 0.000 1.005 122 T CB 1.152 70.070 68.868 0.084 0.000 1.012 122 T HN 0.651 nan 8.240 nan 0.000 0.530 123 A N 1.515 124.363 122.820 0.048 0.000 1.917 123 A HA -0.178 4.143 4.320 0.000 0.000 0.219 123 A C 1.977 179.579 177.584 0.031 0.000 1.182 123 A CA 1.941 53.999 52.037 0.035 0.000 0.633 123 A CB -1.151 17.866 19.000 0.029 0.000 0.819 123 A HN 1.011 nan 8.150 nan 0.000 0.448 124 D N -1.484 118.935 120.400 0.031 0.000 2.390 124 D HA 0.151 4.791 4.640 0.000 0.000 0.235 124 D C 1.196 177.514 176.300 0.029 0.000 1.040 124 D CA 1.178 55.194 54.000 0.027 0.000 0.923 124 D CB -0.739 40.076 40.800 0.025 0.000 0.886 124 D HN 0.931 nan 8.370 nan 0.000 0.532 125 G N 0.036 108.856 108.800 0.033 0.000 2.199 125 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 125 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 125 G C 0.564 175.486 174.900 0.037 0.000 0.982 125 G CA 0.321 45.441 45.100 0.034 0.000 0.632 125 G HN 0.861 nan 8.290 nan 0.000 0.529 126 A N -0.006 122.837 122.820 0.040 0.000 2.483 126 A HA 0.604 4.924 4.320 0.000 0.000 0.238 126 A C 0.571 178.183 177.584 0.047 0.000 1.070 126 A CA 0.459 52.522 52.037 0.043 0.000 0.770 126 A CB 0.232 19.259 19.000 0.044 0.000 1.008 126 A HN 0.965 nan 8.150 nan 0.000 0.497 127 L N 4.370 125.622 121.223 0.048 0.000 2.360 127 L HA 0.280 4.620 4.340 0.000 0.000 0.265 127 L C -1.433 175.465 176.870 0.048 0.000 1.066 127 L CA -1.443 53.425 54.840 0.047 0.000 0.929 127 L CB 1.459 43.552 42.059 0.057 0.000 1.306 127 L HN 0.603 nan 8.230 nan 0.000 0.434 128 P HA -0.103 nan 4.420 nan 0.000 0.226 128 P C 1.276 178.591 177.300 0.025 0.000 1.153 128 P CA 0.980 64.113 63.100 0.055 0.000 0.777 128 P CB 0.431 32.194 31.700 0.104 0.000 0.794 129 L N -1.756 119.454 121.223 -0.021 0.000 2.375 129 L HA 0.082 4.422 4.340 0.000 0.000 0.215 129 L C 2.517 179.428 176.870 0.069 0.000 1.108 129 L CA 0.416 55.208 54.840 -0.081 0.000 0.830 129 L CB -0.536 41.355 42.059 -0.279 0.000 0.959 129 L HN -0.092 nan 8.230 nan 0.000 0.457 130 L N -0.255 121.047 121.223 0.131 0.000 2.209 130 L HA 0.003 4.343 4.340 0.000 0.000 0.207 130 L C 2.871 179.811 176.870 0.118 0.000 1.094 130 L CA 0.690 55.637 54.840 0.178 0.000 0.790 130 L CB -0.424 41.727 42.059 0.153 0.000 0.932 130 L HN 0.202 nan 8.230 nan 0.000 0.447 131 A N 1.194 124.066 122.820 0.087 0.000 1.884 131 A HA -0.185 4.136 4.320 0.000 0.000 0.219 131 A C -0.181 177.450 177.584 0.079 0.000 1.197 131 A CA 2.029 54.111 52.037 0.075 0.000 0.637 131 A CB -1.923 17.115 19.000 0.063 0.000 0.827 131 A HN 0.278 nan 8.150 nan 0.000 0.450 132 P HA -0.153 nan 4.420 nan 0.000 0.218 132 P C 1.532 178.886 177.300 0.090 0.000 1.148 132 P CA 1.193 64.342 63.100 0.080 0.000 0.822 132 P CB -0.139 31.604 31.700 0.071 0.000 0.784 133 M N -1.263 118.400 119.600 0.105 0.000 2.254 133 M HA -0.028 4.452 4.480 0.000 0.000 0.265 133 M C 2.014 178.355 176.300 0.068 0.000 1.066 133 M CA 1.479 56.835 55.300 0.094 0.000 1.123 133 M CB -1.783 30.874 32.600 0.095 0.000 1.388 133 M HN -0.107 nan 8.290 nan 0.000 0.425 134 S N 0.603 116.345 115.700 0.069 0.000 2.383 134 S HA -0.117 4.353 4.470 0.000 0.000 0.227 134 S C 1.789 176.429 174.600 0.067 0.000 1.026 134 S CA 1.051 59.287 58.200 0.060 0.000 0.981 134 S CB -0.128 63.109 63.200 0.063 0.000 0.818 134 S HN 0.523 nan 8.310 nan 0.000 0.472 135 E N 0.603 120.851 120.200 0.079 0.000 2.051 135 E HA -0.107 4.243 4.350 0.000 0.000 0.192 135 E C 2.109 178.747 176.600 0.063 0.000 0.991 135 E CA 1.206 57.657 56.400 0.085 0.000 0.799 135 E CB -0.255 29.501 29.700 0.093 0.000 0.748 135 E HN 0.250 nan 8.360 nan 0.000 0.449 136 V N 1.543 121.494 119.914 0.062 0.000 2.261 136 V HA -0.294 3.826 4.120 0.000 0.000 0.246 136 V C 2.364 178.483 176.094 0.042 0.000 1.047 136 V CA 2.010 64.342 62.300 0.053 0.000 1.015 136 V CB -0.753 31.109 31.823 0.066 0.000 0.642 136 V HN 0.344 nan 8.190 nan 0.000 0.446 137 A N 0.294 123.141 122.820 0.044 0.000 1.933 137 A HA -0.069 4.251 4.320 0.000 0.000 0.218 137 A C 2.407 180.001 177.584 0.017 0.000 1.175 137 A CA 1.880 53.938 52.037 0.034 0.000 0.628 137 A CB -1.226 17.793 19.000 0.030 0.000 0.814 137 A HN 0.541 nan 8.150 nan 0.000 0.444 138 G N -0.372 108.439 108.800 0.019 0.000 2.446 138 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 138 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 138 G C 1.783 176.671 174.900 -0.020 0.000 1.168 138 G CA 0.933 46.035 45.100 0.003 0.000 0.771 138 G HN 0.568 nan 8.290 nan 0.000 0.551 139 R N -0.375 120.118 120.500 -0.012 0.000 2.092 139 R HA 0.148 4.488 4.340 0.000 0.000 0.231 139 R C 2.653 178.936 176.300 -0.029 0.000 1.119 139 R CA 0.615 56.699 56.100 -0.026 0.000 0.970 139 R CB -0.501 29.792 30.300 -0.012 0.000 0.864 139 R HN 0.309 nan 8.270 nan 0.000 0.440 140 L N 0.451 121.666 121.223 -0.014 0.000 2.042 140 L HA -0.201 4.139 4.340 0.000 0.000 0.210 140 L C 2.653 179.491 176.870 -0.054 0.000 1.076 140 L CA 1.283 56.111 54.840 -0.020 0.000 0.749 140 L CB -0.512 41.556 42.059 0.014 0.000 0.893 140 L HN 0.250 nan 8.230 nan 0.000 0.432 141 A N -0.220 122.567 122.820 -0.055 0.000 1.917 141 A HA -0.275 4.046 4.320 0.000 0.000 0.219 141 A C 2.468 179.991 177.584 -0.101 0.000 1.182 141 A CA 1.987 53.969 52.037 -0.091 0.000 0.633 141 A CB -0.807 18.159 19.000 -0.058 0.000 0.819 141 A HN 0.476 nan 8.150 nan 0.000 0.448 142 A N -0.892 121.882 122.820 -0.076 0.000 1.902 142 A HA -0.212 4.108 4.320 0.000 0.000 0.217 142 A C 2.137 179.682 177.584 -0.065 0.000 1.181 142 A CA 1.689 53.683 52.037 -0.073 0.000 0.623 142 A CB -0.560 18.395 19.000 -0.075 0.000 0.818 142 A HN 0.679 nan 8.150 nan 0.000 0.443 143 Q N -0.342 119.421 119.800 -0.062 0.000 2.046 143 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 143 Q C 2.286 178.256 176.000 -0.050 0.000 0.975 143 Q CA 2.092 57.865 55.803 -0.049 0.000 0.836 143 Q CB -0.576 28.132 28.738 -0.051 0.000 0.896 143 Q HN 0.748 nan 8.270 nan 0.000 0.428 144 V N -1.868 117.982 119.914 -0.107 0.000 2.358 144 V HA -0.067 4.053 4.120 0.000 0.000 0.246 144 V C 2.063 178.127 176.094 -0.051 0.000 1.047 144 V CA 2.040 64.259 62.300 -0.135 0.000 1.035 144 V CB -1.557 30.007 31.823 -0.432 0.000 0.658 144 V HN 0.341 nan 8.190 nan 0.000 0.452 145 G N 0.280 109.012 108.800 -0.113 0.000 2.446 145 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 145 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 145 G C 1.777 176.688 174.900 0.018 0.000 1.168 145 G CA 1.597 46.670 45.100 -0.045 0.000 0.771 145 G HN 0.952 nan 8.290 nan 0.000 0.551 146 A N -0.259 122.564 122.820 0.004 0.000 1.908 146 A HA -0.074 4.246 4.320 0.000 0.000 0.218 146 A C 2.242 179.844 177.584 0.030 0.000 1.181 146 A CA 1.798 53.841 52.037 0.009 0.000 0.627 146 A CB -0.647 18.355 19.000 0.002 0.000 0.818 146 A HN 0.502 nan 8.150 nan 0.000 0.445 147 Y N -0.440 119.800 120.300 -0.099 0.000 2.220 147 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 147 Y C 2.326 178.117 175.900 -0.182 0.000 1.129 147 Y CA 2.006 60.004 58.100 -0.170 0.000 1.161 147 Y CB -0.120 38.182 38.460 -0.263 0.000 0.997 147 Y HN 0.462 nan 8.280 nan 0.000 0.522 148 H N -0.800 118.355 119.070 0.142 0.000 2.556 148 H HA 0.011 4.567 4.556 0.000 0.000 0.268 148 H C 1.480 176.814 175.328 0.010 0.000 0.996 148 H CA 0.499 56.606 56.048 0.099 0.000 1.157 148 H CB 0.337 30.192 29.762 0.155 0.000 1.355 148 H HN 0.307 nan 8.280 nan 0.000 0.597 149 L N 0.255 121.508 121.223 0.050 0.000 2.558 149 L HA 0.133 4.473 4.340 0.000 0.000 0.225 149 L C 0.707 177.554 176.870 -0.037 0.000 1.128 149 L CA 0.466 55.312 54.840 0.009 0.000 0.868 149 L CB -0.276 41.779 42.059 -0.006 0.000 1.006 149 L HN 0.064 nan 8.230 nan 0.000 0.454 150 M N -0.819 118.721 119.600 -0.100 0.000 2.238 150 M HA 0.069 4.549 4.480 0.000 0.000 0.347 150 M C 1.545 177.799 176.300 -0.078 0.000 1.173 150 M CA 0.081 55.302 55.300 -0.132 0.000 1.147 150 M CB 0.789 33.228 32.600 -0.268 0.000 1.547 150 M HN -0.028 nan 8.290 nan 0.000 0.455 151 R N 1.151 121.615 120.500 -0.059 0.000 2.096 151 R HA -0.098 4.242 4.340 0.000 0.000 0.235 151 R C 1.588 177.875 176.300 -0.023 0.000 1.127 151 R CA 1.718 57.801 56.100 -0.029 0.000 0.968 151 R CB -0.469 29.816 30.300 -0.026 0.000 0.861 151 R HN 0.799 nan 8.270 nan 0.000 0.440 152 T N 1.357 115.883 114.554 -0.048 0.000 2.848 152 T HA -0.148 4.202 4.350 0.000 0.000 0.269 152 T C 1.186 175.877 174.700 -0.016 0.000 1.081 152 T CA 1.310 63.384 62.100 -0.044 0.000 1.125 152 T CB -0.018 68.797 68.868 -0.089 0.000 0.848 152 T HN 0.300 nan 8.240 nan 0.000 0.503 153 Q N -0.875 118.919 119.800 -0.009 0.000 2.194 153 Q HA 0.358 4.698 4.340 0.000 0.000 0.214 153 Q C 1.549 177.618 176.000 0.116 0.000 0.838 153 Q CA 0.538 56.393 55.803 0.087 0.000 0.972 153 Q CB 0.919 29.743 28.738 0.144 0.000 1.131 153 Q HN 0.575 nan 8.270 nan 0.000 0.498 154 G N 0.219 109.057 108.800 0.063 0.000 2.176 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 154 G C 0.483 175.412 174.900 0.049 0.000 0.986 154 G CA -0.159 44.976 45.100 0.058 0.000 0.643 154 G HN 0.568 nan 8.290 nan 0.000 0.522 155 G N -0.927 107.900 108.800 0.045 0.000 2.547 155 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 155 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 155 G C 0.810 175.716 174.900 0.011 0.000 1.211 155 G CA 0.382 45.502 45.100 0.034 0.000 0.950 155 G HN 0.533 nan 8.290 nan 0.000 0.504 156 R N -0.520 119.983 120.500 0.005 0.000 2.211 156 R HA -0.000 4.340 4.340 0.000 0.000 0.240 156 R C 1.581 177.875 176.300 -0.011 0.000 1.144 156 R CA 1.563 57.661 56.100 -0.003 0.000 0.992 156 R CB -0.430 29.867 30.300 -0.005 0.000 0.869 156 R HN 1.350 nan 8.270 nan 0.000 0.462 157 G N 0.156 108.945 108.800 -0.018 0.000 2.204 157 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 157 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 157 G C -0.240 174.642 174.900 -0.031 0.000 1.062 157 G CA 0.150 45.232 45.100 -0.030 0.000 0.798 157 G HN 0.565 nan 8.290 nan 0.000 0.496 158 V N -1.790 118.107 119.914 -0.029 0.000 2.483 158 V HA 0.883 5.003 4.120 0.000 0.000 0.295 158 V C 0.521 176.595 176.094 -0.033 0.000 1.035 158 V CA -1.588 60.695 62.300 -0.028 0.000 0.896 158 V CB 1.875 33.685 31.823 -0.021 0.000 0.986 158 V HN 0.836 nan 8.190 nan 0.000 0.447 159 L N 6.414 127.618 121.223 -0.032 0.000 2.380 159 L HA 0.334 4.674 4.340 0.000 0.000 0.273 159 L C 1.347 178.199 176.870 -0.030 0.000 1.138 159 L CA 0.188 55.008 54.840 -0.033 0.000 0.832 159 L CB 1.115 43.155 42.059 -0.030 0.000 1.124 159 L HN 0.835 nan 8.230 nan 0.000 0.454 160 M N 3.455 123.037 119.600 -0.031 0.000 2.113 160 M HA -0.171 4.310 4.480 0.000 0.000 0.255 160 M C 1.512 177.794 176.300 -0.031 0.000 1.073 160 M CA 2.211 57.492 55.300 -0.032 0.000 1.091 160 M CB -1.637 30.943 32.600 -0.034 0.000 1.309 160 M HN 0.834 nan 8.290 nan 0.000 0.407 161 G N -1.384 107.399 108.800 -0.028 0.000 3.233 161 G HA2 0.423 4.383 3.960 0.000 0.000 0.234 161 G HA3 0.423 4.383 3.960 0.000 0.000 0.234 161 G C 0.820 175.708 174.900 -0.019 0.000 1.137 161 G CA 0.463 45.548 45.100 -0.025 0.000 0.763 161 G HN 0.823 nan 8.290 nan 0.000 0.549 162 G N -0.730 108.059 108.800 -0.019 0.000 2.633 162 G HA2 0.105 4.065 3.960 0.000 0.000 0.263 162 G HA3 0.105 4.065 3.960 0.000 0.000 0.263 162 G C 0.015 174.906 174.900 -0.014 0.000 1.310 162 G CA 0.579 45.670 45.100 -0.015 0.000 0.914 162 G HN 1.566 nan 8.290 nan 0.000 0.569 163 V N -4.352 115.555 119.914 -0.011 0.000 3.159 163 V HA 0.829 4.949 4.120 0.000 0.000 0.308 163 V C -2.641 173.449 176.094 -0.007 0.000 1.190 163 V CA -1.909 60.385 62.300 -0.010 0.000 1.037 163 V CB 1.705 33.522 31.823 -0.010 0.000 1.060 163 V HN 0.838 nan 8.190 nan 0.000 0.437 164 P HA 0.339 nan 4.420 nan 0.000 0.260 164 P C 0.957 178.255 177.300 -0.003 0.000 1.172 164 P CA 2.036 65.134 63.100 -0.003 0.000 0.760 164 P CB 0.475 32.173 31.700 -0.003 0.000 0.773 165 G N 1.246 110.045 108.800 -0.002 0.000 2.232 165 G HA2 -0.173 3.787 3.960 0.000 0.000 0.226 165 G HA3 -0.173 3.787 3.960 0.000 0.000 0.226 165 G C -0.143 174.755 174.900 -0.003 0.000 0.996 165 G CA -0.103 44.996 45.100 -0.002 0.000 0.626 165 G HN 0.553 nan 8.290 nan 0.000 0.509 166 V N 1.925 121.837 119.914 -0.004 0.000 2.604 166 V HA 0.527 4.647 4.120 0.000 0.000 0.305 166 V C 0.251 176.342 176.094 -0.005 0.000 1.043 166 V CA -0.867 61.430 62.300 -0.005 0.000 0.888 166 V CB 1.739 33.558 31.823 -0.008 0.000 0.995 166 V HN 0.527 nan 8.190 nan 0.000 0.429 167 E N 5.919 126.116 120.200 -0.004 0.000 2.452 167 E HA 0.207 4.557 4.350 0.000 0.000 0.261 167 E C -2.331 174.265 176.600 -0.007 0.000 0.987 167 E CA -1.048 55.350 56.400 -0.003 0.000 0.926 167 E CB -0.017 29.682 29.700 -0.002 0.000 0.934 167 E HN 0.483 nan 8.360 nan 0.000 0.452 168 P HA 0.091 nan 4.420 nan 0.000 0.279 168 P C -0.745 176.546 177.300 -0.014 0.000 1.282 168 P CA -0.568 62.524 63.100 -0.013 0.000 0.788 168 P CB 0.564 32.254 31.700 -0.015 0.000 1.139 169 A N 0.402 123.209 122.820 -0.021 0.000 2.407 169 A HA 0.214 4.534 4.320 0.000 0.000 0.248 169 A C 0.187 177.759 177.584 -0.021 0.000 1.082 169 A CA -0.030 51.994 52.037 -0.022 0.000 0.785 169 A CB -0.466 18.518 19.000 -0.027 0.000 1.020 169 A HN 0.569 nan 8.150 nan 0.000 0.489 170 D N 1.676 122.066 120.400 -0.017 0.000 2.329 170 D HA 0.436 5.076 4.640 0.000 0.000 0.232 170 D C -1.050 175.237 176.300 -0.022 0.000 1.088 170 D CA -0.109 53.884 54.000 -0.011 0.000 0.835 170 D CB 1.109 41.908 40.800 -0.001 0.000 1.078 170 D HN 0.120 nan 8.370 nan 0.000 0.495 171 V N 4.374 124.271 119.914 -0.028 0.000 2.459 171 V HA 0.427 4.547 4.120 0.000 0.000 0.295 171 V C 0.090 176.165 176.094 -0.032 0.000 1.029 171 V CA -0.969 61.308 62.300 -0.039 0.000 0.874 171 V CB 1.645 33.434 31.823 -0.057 0.000 0.985 171 V HN 0.519 nan 8.190 nan 0.000 0.438 172 V N 5.089 124.985 119.914 -0.029 0.000 2.555 172 V HA 0.799 4.919 4.120 0.000 0.000 0.302 172 V C -0.745 175.341 176.094 -0.013 0.000 1.038 172 V CA -0.386 61.904 62.300 -0.018 0.000 0.887 172 V CB 1.993 33.811 31.823 -0.009 0.000 0.991 172 V HN 0.537 nan 8.190 nan 0.000 0.434 173 V N 7.212 127.120 119.914 -0.010 0.000 2.384 173 V HA 0.504 4.624 4.120 0.000 0.000 0.287 173 V C 0.055 176.159 176.094 0.016 0.000 1.020 173 V CA -0.389 61.911 62.300 -0.001 0.000 0.850 173 V CB 1.477 33.287 31.823 -0.021 0.000 0.987 173 V HN 0.835 nan 8.190 nan 0.000 0.436 174 I N 4.761 125.352 120.570 0.035 0.000 2.307 174 I HA 0.719 4.889 4.170 0.000 0.000 0.289 174 I C 0.711 176.843 176.117 0.026 0.000 1.021 174 I CA -0.027 61.295 61.300 0.036 0.000 1.224 174 I CB 1.123 39.164 38.000 0.068 0.000 1.376 174 I HN 0.864 nan 8.210 nan 0.000 0.470 175 G N 4.326 113.138 108.800 0.020 0.000 3.055 175 G HA2 0.144 4.104 3.960 0.000 0.000 0.685 175 G HA3 0.144 4.104 3.960 0.000 0.000 0.685 175 G C -0.347 174.577 174.900 0.041 0.000 1.212 175 G CA -0.301 44.813 45.100 0.023 0.000 0.822 175 G HN 0.862 nan 8.290 nan 0.000 0.610 176 A N 1.241 124.092 122.820 0.051 0.000 2.594 176 A HA 0.778 5.098 4.320 0.000 0.000 0.287 176 A C 1.442 179.081 177.584 0.091 0.000 1.227 176 A CA 1.254 53.339 52.037 0.080 0.000 0.952 176 A CB -0.076 18.970 19.000 0.076 0.000 1.161 176 A HN 2.137 nan 8.150 nan 0.000 0.524 177 G N -1.034 107.811 108.800 0.075 0.000 2.494 177 G HA2 0.331 4.291 3.960 0.000 0.000 0.270 177 G HA3 0.331 4.291 3.960 0.000 0.000 0.270 177 G C 1.004 175.968 174.900 0.108 0.000 1.423 177 G CA 0.691 45.833 45.100 0.070 0.000 1.055 177 G HN 0.117 nan 8.290 nan 0.000 0.536 178 T N 0.703 115.312 114.554 0.092 0.000 2.699 178 T HA -0.170 4.180 4.350 0.000 0.000 0.268 178 T C 2.709 177.505 174.700 0.161 0.000 1.036 178 T CA 2.170 64.348 62.100 0.131 0.000 1.147 178 T CB -0.421 68.501 68.868 0.091 0.000 0.862 178 T HN 0.586 nan 8.240 nan 0.000 0.446 179 A N 1.119 123.999 122.820 0.101 0.000 1.897 179 A HA 0.222 4.543 4.320 0.000 0.000 0.215 179 A C 2.637 180.261 177.584 0.067 0.000 1.181 179 A CA 1.686 53.766 52.037 0.073 0.000 0.620 179 A CB -1.250 17.773 19.000 0.039 0.000 0.821 179 A HN 0.508 nan 8.150 nan 0.000 0.443 180 G N -1.421 107.425 108.800 0.077 0.000 2.404 180 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 180 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 180 G C 1.549 176.495 174.900 0.076 0.000 1.174 180 G CA 1.247 46.383 45.100 0.059 0.000 0.780 180 G HN 0.609 nan 8.290 nan 0.000 0.537 181 Y N 1.989 122.306 120.300 0.027 0.000 2.114 181 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 181 Y C 2.535 178.462 175.900 0.044 0.000 1.165 181 Y CA 2.376 60.506 58.100 0.050 0.000 1.148 181 Y CB -0.552 37.955 38.460 0.079 0.000 0.972 181 Y HN 0.270 nan 8.280 nan 0.000 0.504 182 N N 0.110 118.762 118.700 -0.079 0.000 2.142 182 N HA -0.132 4.609 4.740 0.000 0.000 0.186 182 N C 2.023 177.433 175.510 -0.167 0.000 1.023 182 N CA 1.383 54.327 53.050 -0.177 0.000 0.852 182 N CB -0.444 38.059 38.487 0.026 0.000 0.998 182 N HN 0.517 nan 8.380 nan 0.000 0.424 183 A N 0.903 123.664 122.820 -0.099 0.000 1.877 183 A HA -0.048 4.272 4.320 0.000 0.000 0.216 183 A C 2.289 179.783 177.584 -0.150 0.000 1.186 183 A CA 1.821 53.798 52.037 -0.099 0.000 0.620 183 A CB -1.108 17.857 19.000 -0.060 0.000 0.822 183 A HN 0.336 nan 8.150 nan 0.000 0.443 184 A N -0.122 122.589 122.820 -0.181 0.000 1.883 184 A HA -0.207 4.113 4.320 0.000 0.000 0.217 184 A C 2.257 179.625 177.584 -0.361 0.000 1.186 184 A CA 1.999 53.887 52.037 -0.247 0.000 0.624 184 A CB -0.556 18.303 19.000 -0.234 0.000 0.822 184 A HN 0.604 nan 8.150 nan 0.000 0.444 185 R N -0.460 119.786 120.500 -0.424 0.000 2.091 185 R HA -0.125 4.215 4.340 0.000 0.000 0.238 185 R C 1.765 177.930 176.300 -0.224 0.000 1.136 185 R CA 1.941 57.812 56.100 -0.382 0.000 0.959 185 R CB -0.283 29.803 30.300 -0.357 0.000 0.856 185 R HN 0.453 nan 8.270 nan 0.000 0.437 186 I N 0.854 121.315 120.570 -0.181 0.000 2.333 186 I HA -0.074 4.096 4.170 0.000 0.000 0.246 186 I C 2.554 178.602 176.117 -0.115 0.000 1.106 186 I CA 1.213 62.444 61.300 -0.115 0.000 1.411 186 I CB -1.482 36.465 38.000 -0.088 0.000 1.082 186 I HN 0.297 nan 8.210 nan 0.000 0.420 187 A N 1.339 124.078 122.820 -0.135 0.000 1.883 187 A HA -0.297 4.023 4.320 0.000 0.000 0.217 187 A C 2.171 179.673 177.584 -0.135 0.000 1.186 187 A CA 2.406 54.370 52.037 -0.121 0.000 0.624 187 A CB -1.132 17.794 19.000 -0.124 0.000 0.822 187 A HN 0.482 nan 8.150 nan 0.000 0.444 188 N N -0.162 118.419 118.700 -0.199 0.000 2.061 188 N HA -0.101 4.639 4.740 0.000 0.000 0.193 188 N C 1.734 177.168 175.510 -0.126 0.000 1.030 188 N CA 2.132 55.055 53.050 -0.211 0.000 0.856 188 N CB -0.606 37.657 38.487 -0.374 0.000 1.023 188 N HN 0.329 nan 8.380 nan 0.000 0.424 189 G N -0.279 108.462 108.800 -0.099 0.000 2.448 189 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 189 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 189 G C 1.327 176.201 174.900 -0.042 0.000 1.127 189 G CA 0.563 45.636 45.100 -0.045 0.000 0.766 189 G HN 0.346 nan 8.290 nan 0.000 0.552 190 M N 0.094 119.661 119.600 -0.055 0.000 2.618 190 M HA 0.211 4.691 4.480 0.000 0.000 0.240 190 M C 1.786 178.061 176.300 -0.042 0.000 1.123 190 M CA 0.772 56.046 55.300 -0.043 0.000 1.060 190 M CB 0.478 33.051 32.600 -0.045 0.000 1.535 190 M HN 0.368 nan 8.290 nan 0.000 0.507 191 G N 0.448 109.218 108.800 -0.051 0.000 2.159 191 G HA2 -0.154 3.806 3.960 0.000 0.000 0.227 191 G HA3 -0.154 3.806 3.960 0.000 0.000 0.227 191 G C 0.099 174.970 174.900 -0.048 0.000 0.986 191 G CA -0.044 45.030 45.100 -0.043 0.000 0.651 191 G HN 0.643 nan 8.290 nan 0.000 0.523 192 A N -0.053 122.730 122.820 -0.063 0.000 2.304 192 A HA 0.794 5.114 4.320 0.000 0.000 0.271 192 A C 0.779 178.317 177.584 -0.077 0.000 1.091 192 A CA 0.907 52.908 52.037 -0.061 0.000 0.812 192 A CB 0.724 19.686 19.000 -0.063 0.000 1.056 192 A HN 1.568 nan 8.150 nan 0.000 0.489 193 T N 0.912 115.434 114.554 -0.054 0.000 2.729 193 T HA 0.496 4.846 4.350 0.000 0.000 0.296 193 T C -0.583 174.075 174.700 -0.071 0.000 0.928 193 T CA -0.346 61.718 62.100 -0.059 0.000 1.045 193 T CB -0.437 68.443 68.868 0.020 0.000 0.902 193 T HN 0.523 nan 8.240 nan 0.000 0.500 194 V N 5.604 125.426 119.914 -0.153 0.000 2.495 194 V HA 0.568 4.688 4.120 0.000 0.000 0.298 194 V C 0.269 176.297 176.094 -0.109 0.000 1.031 194 V CA -0.761 61.457 62.300 -0.137 0.000 0.871 194 V CB 2.124 33.824 31.823 -0.206 0.000 0.988 194 V HN 1.046 nan 8.190 nan 0.000 0.432 195 T N 3.821 118.362 114.554 -0.021 0.000 2.848 195 T HA 0.552 4.902 4.350 0.000 0.000 0.285 195 T C -0.653 174.055 174.700 0.012 0.000 0.995 195 T CA -0.415 61.709 62.100 0.041 0.000 0.970 195 T CB 1.780 70.700 68.868 0.087 0.000 0.976 195 T HN 0.640 nan 8.240 nan 0.000 0.441 196 V N 4.836 124.764 119.914 0.023 0.000 2.513 196 V HA 0.767 4.887 4.120 0.000 0.000 0.299 196 V C -1.304 174.811 176.094 0.036 0.000 1.035 196 V CA -0.871 61.442 62.300 0.021 0.000 0.889 196 V CB 1.161 32.995 31.823 0.018 0.000 0.988 196 V HN 0.812 nan 8.190 nan 0.000 0.440 197 L N 6.272 127.509 121.223 0.022 0.000 2.322 197 L HA 0.726 5.066 4.340 0.000 0.000 0.281 197 L C -0.312 176.550 176.870 -0.013 0.000 1.014 197 L CA -0.125 54.718 54.840 0.004 0.000 0.815 197 L CB 1.607 43.664 42.059 -0.003 0.000 1.247 197 L HN 0.777 nan 8.230 nan 0.000 0.421 198 D N 1.810 122.185 120.400 -0.042 0.000 2.599 198 D HA 0.254 4.894 4.640 0.000 0.000 0.252 198 D C 0.088 176.293 176.300 -0.160 0.000 1.232 198 D CA -0.418 53.547 54.000 -0.057 0.000 0.819 198 D CB 2.645 43.448 40.800 0.005 0.000 1.401 198 D HN 0.447 nan 8.370 nan 0.000 0.429 199 I N -0.170 120.309 120.570 -0.152 0.000 3.883 199 I HA 0.226 4.396 4.170 0.000 0.000 0.326 199 I C 0.051 176.201 176.117 0.056 0.000 1.283 199 I CA 0.230 61.400 61.300 -0.217 0.000 1.161 199 I CB -0.943 36.939 38.000 -0.197 0.000 1.012 199 I HN 0.160 nan 8.210 nan 0.000 0.421 200 N N 2.240 120.975 118.700 0.059 0.000 2.469 200 N HA 0.342 5.083 4.740 0.000 0.000 0.239 200 N C 1.145 176.726 175.510 0.117 0.000 1.053 200 N CA -0.303 52.803 53.050 0.094 0.000 0.937 200 N CB 0.697 39.220 38.487 0.060 0.000 1.163 200 N HN 0.165 nan 8.380 nan 0.000 0.509 201 I N 1.285 121.946 120.570 0.152 0.000 2.493 201 I HA -0.164 4.006 4.170 0.000 0.000 0.254 201 I C 0.889 177.059 176.117 0.088 0.000 1.160 201 I CA 0.547 61.929 61.300 0.138 0.000 1.445 201 I CB -0.215 37.856 38.000 0.118 0.000 1.086 201 I HN 0.551 nan 8.210 nan 0.000 0.433 202 D N 1.734 122.176 120.400 0.070 0.000 2.144 202 D HA -0.160 4.480 4.640 0.000 0.000 0.199 202 D C 2.132 178.463 176.300 0.052 0.000 0.984 202 D CA 1.299 55.330 54.000 0.051 0.000 0.834 202 D CB -0.090 40.733 40.800 0.039 0.000 0.955 202 D HN 0.237 nan 8.370 nan 0.000 0.465 203 K N 0.272 120.706 120.400 0.057 0.000 2.057 203 K HA -0.001 4.319 4.320 0.000 0.000 0.207 203 K C 2.224 178.871 176.600 0.078 0.000 1.049 203 K CA 0.473 56.794 56.287 0.058 0.000 0.931 203 K CB -0.161 32.372 32.500 0.056 0.000 0.714 203 K HN 0.102 nan 8.250 nan 0.000 0.440 204 L N 0.084 121.360 121.223 0.088 0.000 2.083 204 L HA -0.156 4.184 4.340 0.000 0.000 0.209 204 L C 2.430 179.359 176.870 0.098 0.000 1.083 204 L CA 1.128 56.029 54.840 0.101 0.000 0.752 204 L CB -0.367 41.760 42.059 0.113 0.000 0.899 204 L HN 0.154 nan 8.230 nan 0.000 0.433 205 R N -0.087 120.461 120.500 0.080 0.000 2.091 205 R HA -0.197 4.144 4.340 0.000 0.000 0.238 205 R C 2.376 178.716 176.300 0.067 0.000 1.136 205 R CA 1.569 57.710 56.100 0.068 0.000 0.959 205 R CB -0.214 30.116 30.300 0.050 0.000 0.856 205 R HN 0.464 nan 8.270 nan 0.000 0.437 206 Q N -0.021 119.815 119.800 0.060 0.000 2.050 206 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 206 Q C 1.991 178.053 176.000 0.103 0.000 0.980 206 Q CA 1.253 57.087 55.803 0.051 0.000 0.840 206 Q CB -0.034 28.716 28.738 0.020 0.000 0.898 206 Q HN 0.147 nan 8.270 nan 0.000 0.424 207 L N 0.564 121.880 121.223 0.154 0.000 2.131 207 L HA -0.178 4.162 4.340 0.000 0.000 0.210 207 L C 1.775 178.804 176.870 0.265 0.000 1.092 207 L CA 1.788 56.787 54.840 0.265 0.000 0.759 207 L CB -0.520 41.679 42.059 0.234 0.000 0.903 207 L HN 0.217 nan 8.230 nan 0.000 0.435 208 D N -1.102 119.400 120.400 0.170 0.000 2.149 208 D HA -0.109 4.532 4.640 0.000 0.000 0.201 208 D C 2.186 178.562 176.300 0.127 0.000 0.972 208 D CA 1.060 55.150 54.000 0.150 0.000 0.835 208 D CB 0.216 41.082 40.800 0.111 0.000 0.966 208 D HN 0.248 nan 8.370 nan 0.000 0.476 209 A N 0.369 123.244 122.820 0.090 0.000 1.872 209 A HA -0.139 4.181 4.320 0.000 0.000 0.214 209 A C 2.144 179.731 177.584 0.006 0.000 1.187 209 A CA 1.678 53.740 52.037 0.042 0.000 0.614 209 A CB -0.795 18.216 19.000 0.019 0.000 0.826 209 A HN 0.384 nan 8.150 nan 0.000 0.442 210 E N -1.399 118.795 120.200 -0.011 0.000 2.150 210 E HA -0.130 4.221 4.350 0.000 0.000 0.193 210 E C 0.653 176.996 176.600 -0.430 0.000 0.985 210 E CA 1.089 57.362 56.400 -0.212 0.000 0.814 210 E CB -0.167 29.415 29.700 -0.198 0.000 0.752 210 E HN 0.595 nan 8.360 nan 0.000 0.466 211 F N -0.324 119.657 119.950 0.051 0.000 2.647 211 F HA 0.248 4.776 4.527 0.000 0.000 0.300 211 F C 1.118 176.930 175.800 0.021 0.000 1.106 211 F CA -0.472 57.544 58.000 0.028 0.000 1.313 211 F CB -0.112 38.894 39.000 0.010 0.000 1.007 211 F HN 0.112 nan 8.300 nan 0.000 0.536 212 C N 0.705 120.075 119.300 0.117 0.000 0.169 212 C HA -0.352 4.108 4.460 0.000 0.000 0.017 212 C C 2.870 177.937 174.990 0.129 0.000 0.171 212 C CA 1.240 60.317 59.018 0.098 0.000 0.499 212 C CB -1.120 26.660 27.740 0.066 0.000 3.212 212 C HN 0.682 nan 8.230 nan 0.000 1.118 213 G N -0.365 108.502 108.800 0.111 0.000 2.534 213 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 213 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 213 G C 1.472 176.439 174.900 0.112 0.000 1.128 213 G CA 1.030 46.206 45.100 0.126 0.000 0.784 213 G HN 0.782 nan 8.290 nan 0.000 0.542 214 R N -0.297 120.255 120.500 0.086 0.000 2.070 214 R HA 0.059 4.399 4.340 0.000 0.000 0.233 214 R C 0.570 176.720 176.300 -0.249 0.000 1.137 214 R CA 0.644 56.727 56.100 -0.028 0.000 0.945 214 R CB -0.254 30.075 30.300 0.047 0.000 0.845 214 R HN 0.277 nan 8.270 nan 0.000 0.430 215 I N 2.397 122.856 120.570 -0.186 0.000 2.337 215 I HA 0.042 4.212 4.170 0.000 0.000 0.291 215 I C -0.174 175.850 176.117 -0.155 0.000 1.046 215 I CA -0.447 60.671 61.300 -0.304 0.000 1.324 215 I CB 0.823 38.610 38.000 -0.354 0.000 1.409 215 I HN 0.180 nan 8.210 nan 0.000 0.494 216 H N 4.312 123.375 119.070 -0.012 0.000 2.707 216 H HA 0.294 4.850 4.556 0.000 0.000 0.359 216 H C 0.264 175.605 175.328 0.022 0.000 1.113 216 H CA -0.322 55.734 56.048 0.014 0.000 1.422 216 H CB 0.839 30.606 29.762 0.008 0.000 1.443 216 H HN 0.539 nan 8.280 nan 0.000 0.591 217 T N 0.354 115.017 114.554 0.181 0.000 2.886 217 T HA 0.730 5.080 4.350 0.000 0.000 0.292 217 T C -0.062 174.710 174.700 0.120 0.000 1.012 217 T CA -1.146 61.030 62.100 0.125 0.000 0.982 217 T CB 2.267 71.206 68.868 0.118 0.000 1.018 217 T HN 0.520 nan 8.240 nan 0.000 0.451 218 R N 0.985 121.549 120.500 0.107 0.000 2.621 218 R HA 0.427 4.767 4.340 0.000 0.000 0.284 218 R C -1.597 174.780 176.300 0.128 0.000 0.998 218 R CA -0.932 55.239 56.100 0.119 0.000 0.895 218 R CB 1.787 32.144 30.300 0.096 0.000 1.195 218 R HN 0.754 nan 8.270 nan 0.000 0.450 219 Y N 1.714 122.040 120.300 0.043 0.000 2.632 219 Y HA -0.031 4.519 4.550 0.001 0.000 0.329 219 Y C 0.507 176.435 175.900 0.047 0.000 1.174 219 Y CA 0.837 58.961 58.100 0.040 0.000 1.469 219 Y CB 0.970 39.448 38.460 0.029 0.000 1.242 219 Y HN 0.449 nan 8.280 nan 0.000 0.540 220 S N 5.166 120.482 115.700 -0.639 0.000 3.983 220 S HA 0.157 4.627 4.470 0.000 0.000 0.194 220 S C -0.319 174.095 174.600 -0.311 0.000 1.464 220 S CA -0.343 57.653 58.200 -0.341 0.000 1.021 220 S CB -1.353 61.715 63.200 -0.221 0.000 1.424 220 S HN 0.721 nan 8.310 nan 0.000 0.473 221 S N 1.680 117.293 115.700 -0.144 0.000 2.585 221 S HA 0.519 4.989 4.470 0.000 0.000 0.273 221 S C 1.613 176.253 174.600 0.067 0.000 1.339 221 S CA -0.278 57.939 58.200 0.028 0.000 1.028 221 S CB 1.257 64.557 63.200 0.167 0.000 0.906 221 S HN 0.591 nan 8.310 nan 0.000 0.528 222 A N 1.542 124.408 122.820 0.077 0.000 1.948 222 A HA -0.142 4.178 4.320 0.000 0.000 0.220 222 A C 1.834 179.481 177.584 0.105 0.000 1.177 222 A CA 1.863 53.944 52.037 0.073 0.000 0.636 222 A CB -1.374 17.667 19.000 0.069 0.000 0.815 222 A HN 1.057 nan 8.150 nan 0.000 0.449 223 Y N -0.141 120.164 120.300 0.008 0.000 2.200 223 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 223 Y C 2.385 178.289 175.900 0.006 0.000 1.137 223 Y CA 2.097 60.201 58.100 0.007 0.000 1.163 223 Y CB -0.057 38.414 38.460 0.019 0.000 0.988 223 Y HN 0.418 nan 8.280 nan 0.000 0.518 224 E N -0.138 120.254 120.200 0.321 0.000 2.158 224 E HA -0.154 4.196 4.350 0.000 0.000 0.191 224 E C 1.938 178.582 176.600 0.074 0.000 0.982 224 E CA 0.818 57.340 56.400 0.204 0.000 0.823 224 E CB -0.317 29.496 29.700 0.188 0.000 0.766 224 E HN 0.434 nan 8.360 nan 0.000 0.468 225 L N 1.457 122.708 121.223 0.047 0.000 1.994 225 L HA -0.170 4.170 4.340 0.000 0.000 0.208 225 L C 1.692 178.552 176.870 -0.017 0.000 1.071 225 L CA 1.979 56.825 54.840 0.010 0.000 0.745 225 L CB -0.895 41.169 42.059 0.009 0.000 0.892 225 L HN 0.166 nan 8.230 nan 0.000 0.431 226 E N -0.311 119.863 120.200 -0.043 0.000 2.070 226 E HA -0.233 4.118 4.350 0.000 0.000 0.197 226 E C 2.018 178.558 176.600 -0.099 0.000 1.004 226 E CA 1.351 57.697 56.400 -0.090 0.000 0.805 226 E CB -0.589 29.015 29.700 -0.161 0.000 0.744 226 E HN 0.697 nan 8.360 nan 0.000 0.451 227 G N 1.073 109.807 108.800 -0.109 0.000 2.418 227 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 227 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 227 G C 1.699 176.573 174.900 -0.042 0.000 1.158 227 G CA 1.038 46.085 45.100 -0.089 0.000 0.771 227 G HN 0.359 nan 8.290 nan 0.000 0.545 228 A N 0.010 122.818 122.820 -0.020 0.000 1.897 228 A HA 0.166 4.487 4.320 0.000 0.000 0.215 228 A C 2.562 180.132 177.584 -0.023 0.000 1.181 228 A CA 1.592 53.624 52.037 -0.009 0.000 0.620 228 A CB -0.569 18.435 19.000 0.007 0.000 0.821 228 A HN 0.229 nan 8.150 nan 0.000 0.443 229 V N -0.017 119.877 119.914 -0.034 0.000 2.515 229 V HA -0.233 3.887 4.120 0.000 0.000 0.250 229 V C 2.470 178.537 176.094 -0.044 0.000 1.058 229 V CA 2.323 64.594 62.300 -0.049 0.000 1.064 229 V CB -0.604 31.183 31.823 -0.062 0.000 0.675 229 V HN 0.561 nan 8.190 nan 0.000 0.461 230 K N -0.045 120.331 120.400 -0.040 0.000 2.103 230 K HA -0.123 4.197 4.320 0.000 0.000 0.207 230 K C 2.130 178.718 176.600 -0.020 0.000 1.048 230 K CA 1.384 57.655 56.287 -0.028 0.000 0.930 230 K CB -0.089 32.384 32.500 -0.044 0.000 0.716 230 K HN 0.351 nan 8.250 nan 0.000 0.444 231 R N -0.564 119.922 120.500 -0.023 0.000 2.334 231 R HA 0.234 4.574 4.340 0.000 0.000 0.216 231 R C -0.111 176.179 176.300 -0.017 0.000 0.905 231 R CA 0.017 56.107 56.100 -0.016 0.000 1.064 231 R CB 0.801 31.093 30.300 -0.012 0.000 1.046 231 R HN 0.032 nan 8.270 nan 0.000 0.508 232 A N 1.071 123.875 122.820 -0.026 0.000 2.354 232 A HA 0.129 4.449 4.320 0.000 0.000 0.269 232 A C 0.305 177.870 177.584 -0.032 0.000 1.109 232 A CA -0.445 51.574 52.037 -0.030 0.000 0.800 232 A CB 0.572 19.547 19.000 -0.042 0.000 1.045 232 A HN 0.067 nan 8.150 nan 0.000 0.489 233 D N 0.456 120.838 120.400 -0.029 0.000 2.271 233 D HA 0.088 4.728 4.640 0.000 0.000 0.206 233 D C 0.049 176.327 176.300 -0.038 0.000 0.967 233 D CA 0.980 54.963 54.000 -0.029 0.000 0.867 233 D CB 0.336 41.122 40.800 -0.024 0.000 0.960 233 D HN 0.371 nan 8.370 nan 0.000 0.509 234 L N 1.145 122.341 121.223 -0.045 0.000 2.464 234 L HA 0.348 4.689 4.340 0.000 0.000 0.266 234 L C -1.593 175.239 176.870 -0.063 0.000 0.965 234 L CA -0.555 54.253 54.840 -0.054 0.000 0.833 234 L CB 2.749 44.781 42.059 -0.045 0.000 1.296 234 L HN -0.348 nan 8.230 nan 0.000 0.405 235 V N 5.379 125.242 119.914 -0.086 0.000 2.604 235 V HA 0.522 4.642 4.120 0.000 0.000 0.305 235 V C -0.260 175.832 176.094 -0.003 0.000 1.043 235 V CA -0.422 61.833 62.300 -0.074 0.000 0.888 235 V CB 2.224 33.943 31.823 -0.173 0.000 0.995 235 V HN 0.521 nan 8.190 nan 0.000 0.429 236 I N 3.458 124.055 120.570 0.046 0.000 2.410 236 I HA 0.518 4.688 4.170 0.000 0.000 0.286 236 I C 0.673 176.864 176.117 0.124 0.000 1.009 236 I CA -0.405 60.941 61.300 0.077 0.000 1.111 236 I CB 1.896 39.899 38.000 0.005 0.000 1.262 236 I HN 0.740 nan 8.210 nan 0.000 0.443 237 G N 4.234 113.127 108.800 0.155 0.000 2.327 237 G HA2 0.536 4.496 3.960 0.000 0.000 0.302 237 G HA3 0.536 4.496 3.960 0.000 0.000 0.302 237 G C 0.206 175.056 174.900 -0.083 0.000 1.113 237 G CA -0.197 44.903 45.100 -0.000 0.000 0.921 237 G HN 0.793 nan 8.290 nan 0.000 0.425 238 A N 2.889 125.689 122.820 -0.034 0.000 2.594 238 A HA 0.438 4.759 4.320 0.000 0.000 0.292 238 A C 0.237 177.811 177.584 -0.016 0.000 1.026 238 A CA -0.129 51.892 52.037 -0.026 0.000 0.983 238 A CB 0.589 19.588 19.000 -0.001 0.000 1.233 238 A HN 0.581 nan 8.150 nan 0.000 0.519 239 V N 1.614 121.511 119.914 -0.028 0.000 2.326 239 V HA 0.170 4.290 4.120 0.000 0.000 0.249 239 V C -0.441 175.639 176.094 -0.023 0.000 1.114 239 V CA 0.092 62.382 62.300 -0.016 0.000 1.028 239 V CB 0.148 31.963 31.823 -0.012 0.000 1.170 239 V HN 0.406 nan 8.190 nan 0.000 0.494 240 L N 6.229 127.447 121.223 -0.008 0.000 2.270 240 L HA 0.331 4.672 4.340 0.000 0.000 0.286 240 L C 0.142 177.017 176.870 0.010 0.000 1.059 240 L CA 0.267 55.105 54.840 -0.004 0.000 0.839 240 L CB 1.414 43.476 42.059 0.006 0.000 1.221 240 L HN 0.393 nan 8.230 nan 0.000 0.431 241 V N 6.671 126.590 119.914 0.008 0.000 2.479 241 V HA 0.111 4.231 4.120 0.000 0.000 0.281 241 V C -1.029 175.081 176.094 0.027 0.000 1.031 241 V CA -1.037 61.273 62.300 0.017 0.000 1.038 241 V CB 0.479 32.311 31.823 0.016 0.000 0.981 241 V HN 0.619 nan 8.190 nan 0.000 0.478 242 P HA -0.198 nan 4.420 nan 0.000 0.222 242 P C 1.146 178.477 177.300 0.052 0.000 1.159 242 P CA 2.196 65.322 63.100 0.043 0.000 0.920 242 P CB 0.197 31.921 31.700 0.040 0.000 0.793 243 G N -4.015 104.813 108.800 0.047 0.000 4.000 243 G HA2 0.477 4.437 3.960 0.000 0.000 0.260 243 G HA3 0.477 4.437 3.960 0.000 0.000 0.260 243 G C 0.475 175.403 174.900 0.045 0.000 1.047 243 G CA 0.627 45.760 45.100 0.054 0.000 0.860 243 G HN 0.513 nan 8.290 nan 0.000 0.464 244 A N 0.758 123.599 122.820 0.035 0.000 3.293 244 A HA 0.688 5.008 4.320 0.000 0.000 0.163 244 A C 1.497 179.095 177.584 0.023 0.000 2.052 244 A CA 0.195 52.249 52.037 0.028 0.000 1.062 244 A CB 0.394 19.408 19.000 0.023 0.000 1.908 244 A HN -0.019 nan 8.150 nan 0.000 0.790 245 K N -1.158 119.252 120.400 0.016 0.000 2.399 245 K HA 0.447 4.767 4.320 0.000 0.000 0.196 245 K C -0.065 176.536 176.600 0.001 0.000 1.103 245 K CA 0.796 57.089 56.287 0.010 0.000 0.986 245 K CB 0.695 33.202 32.500 0.012 0.000 0.952 245 K HN 1.467 nan 8.250 nan 0.000 0.541 246 A N 3.159 125.980 122.820 0.001 0.000 2.389 246 A HA -0.068 4.252 4.320 0.000 0.000 0.668 246 A C -2.675 174.908 177.584 -0.002 0.000 0.196 246 A CA -0.721 51.311 52.037 -0.009 0.000 0.132 246 A CB -1.430 17.552 19.000 -0.030 0.000 3.869 246 A HN 0.048 nan 8.150 nan 0.000 0.534 247 P HA 0.299 nan 4.420 nan 0.000 0.272 247 P C -0.643 176.675 177.300 0.029 0.000 1.223 247 P CA 0.012 63.123 63.100 0.019 0.000 0.784 247 P CB 0.633 32.345 31.700 0.020 0.000 0.923 248 K N 3.062 123.491 120.400 0.048 0.000 2.250 248 K HA 0.209 4.529 4.320 0.000 0.000 0.285 248 K C 0.859 177.517 176.600 0.096 0.000 1.097 248 K CA -0.239 56.097 56.287 0.082 0.000 0.913 248 K CB 0.444 33.000 32.500 0.092 0.000 1.179 248 K HN 0.473 nan 8.250 nan 0.000 0.462 249 L N 1.443 122.739 121.223 0.121 0.000 2.416 249 L HA 0.072 4.412 4.340 0.000 0.000 0.216 249 L C 0.460 177.410 176.870 0.133 0.000 1.098 249 L CA 0.273 55.181 54.840 0.112 0.000 0.840 249 L CB 0.458 42.577 42.059 0.100 0.000 0.981 249 L HN 0.145 nan 8.230 nan 0.000 0.462 250 V N 0.266 120.305 119.914 0.208 0.000 2.378 250 V HA 0.282 4.402 4.120 0.000 0.000 0.288 250 V C 0.158 176.352 176.094 0.166 0.000 1.016 250 V CA -0.688 61.700 62.300 0.148 0.000 0.840 250 V CB 1.516 33.373 31.823 0.056 0.000 0.994 250 V HN 0.248 nan 8.190 nan 0.000 0.431 251 S N 3.747 119.516 115.700 0.114 0.000 2.646 251 S HA 0.321 4.791 4.470 0.000 0.000 0.276 251 S C 0.869 175.551 174.600 0.137 0.000 1.222 251 S CA -0.682 57.590 58.200 0.122 0.000 1.014 251 S CB 1.038 64.288 63.200 0.084 0.000 0.991 251 S HN 0.622 nan 8.310 nan 0.000 0.533 252 N N 1.448 120.239 118.700 0.152 0.000 2.223 252 N HA -0.128 4.612 4.740 0.000 0.000 0.185 252 N C 2.018 177.609 175.510 0.134 0.000 1.016 252 N CA 1.571 54.735 53.050 0.190 0.000 0.863 252 N CB -0.475 38.130 38.487 0.196 0.000 0.983 252 N HN 0.848 nan 8.380 nan 0.000 0.429 253 S N 1.201 116.952 115.700 0.085 0.000 2.383 253 S HA -0.017 4.453 4.470 0.000 0.000 0.227 253 S C 2.065 176.725 174.600 0.099 0.000 1.026 253 S CA 0.259 58.483 58.200 0.041 0.000 0.981 253 S CB -0.531 62.703 63.200 0.057 0.000 0.818 253 S HN 0.239 nan 8.310 nan 0.000 0.472 254 L N 1.837 123.110 121.223 0.083 0.000 2.017 254 L HA -0.057 4.283 4.340 0.000 0.000 0.208 254 L C 2.824 179.739 176.870 0.074 0.000 1.073 254 L CA 2.032 56.916 54.840 0.072 0.000 0.745 254 L CB -0.609 41.463 42.059 0.021 0.000 0.894 254 L HN 0.492 nan 8.230 nan 0.000 0.432 255 V N -1.067 118.890 119.914 0.072 0.000 2.469 255 V HA -0.217 3.903 4.120 0.000 0.000 0.251 255 V C 2.406 178.505 176.094 0.010 0.000 1.064 255 V CA 1.689 64.036 62.300 0.079 0.000 1.066 255 V CB -0.962 30.978 31.823 0.194 0.000 0.667 255 V HN 0.414 nan 8.190 nan 0.000 0.461 256 A N -0.994 121.731 122.820 -0.159 0.000 2.125 256 A HA -0.156 4.164 4.320 0.000 0.000 0.219 256 A C 1.955 179.327 177.584 -0.353 0.000 1.156 256 A CA 1.588 53.347 52.037 -0.463 0.000 0.671 256 A CB -0.906 17.587 19.000 -0.845 0.000 0.794 256 A HN 0.849 nan 8.150 nan 0.000 0.459 257 H N -1.475 117.524 119.070 -0.118 0.000 2.551 257 H HA 0.255 4.811 4.556 0.000 0.000 0.271 257 H C 0.376 175.670 175.328 -0.057 0.000 0.984 257 H CA -0.065 55.935 56.048 -0.080 0.000 1.164 257 H CB 0.016 29.732 29.762 -0.076 0.000 1.437 257 H HN 0.473 nan 8.280 nan 0.000 0.550 258 M N 1.717 121.338 119.600 0.035 0.000 2.202 258 M HA 0.111 4.591 4.480 0.000 0.000 0.316 258 M C 0.640 176.941 176.300 0.002 0.000 1.138 258 M CA -0.087 55.220 55.300 0.013 0.000 1.151 258 M CB 0.887 33.486 32.600 -0.002 0.000 1.422 258 M HN 0.005 nan 8.290 nan 0.000 0.471 259 K N 1.484 121.882 120.400 -0.002 0.000 2.436 259 K HA 0.231 4.552 4.320 0.000 0.000 0.275 259 K C -2.583 174.017 176.600 0.000 0.000 0.999 259 K CA -1.428 54.857 56.287 -0.004 0.000 0.980 259 K CB -0.604 31.893 32.500 -0.006 0.000 0.919 259 K HN 0.282 nan 8.250 nan 0.000 0.484 260 P HA -0.073 nan 4.420 nan 0.000 0.265 260 P C 0.747 178.053 177.300 0.009 0.000 1.193 260 P CA 0.808 63.913 63.100 0.008 0.000 0.765 260 P CB 0.491 32.194 31.700 0.005 0.000 0.823 261 G N 1.464 110.274 108.800 0.017 0.000 2.175 261 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 261 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 261 G C 0.432 175.339 174.900 0.012 0.000 0.982 261 G CA 0.080 45.190 45.100 0.016 0.000 0.641 261 G HN 0.874 nan 8.290 nan 0.000 0.527 262 A N -0.447 122.376 122.820 0.004 0.000 2.466 262 A HA 0.671 4.991 4.320 0.000 0.000 0.238 262 A C 0.657 178.231 177.584 -0.016 0.000 1.074 262 A CA 0.716 52.745 52.037 -0.014 0.000 0.774 262 A CB 1.095 20.078 19.000 -0.028 0.000 1.015 262 A HN 1.888 nan 8.150 nan 0.000 0.498 263 V N 3.356 123.248 119.914 -0.037 0.000 2.680 263 V HA 0.696 4.816 4.120 0.000 0.000 0.309 263 V C -1.079 174.937 176.094 -0.129 0.000 1.052 263 V CA -0.917 61.353 62.300 -0.050 0.000 0.908 263 V CB 1.491 33.318 31.823 0.007 0.000 1.001 263 V HN 0.702 nan 8.190 nan 0.000 0.431 264 L N 6.605 127.691 121.223 -0.229 0.000 2.341 264 L HA 0.633 4.973 4.340 0.000 0.000 0.278 264 L C -0.548 176.253 176.870 -0.116 0.000 1.005 264 L CA -0.676 53.951 54.840 -0.354 0.000 0.818 264 L CB 1.676 43.113 42.059 -1.036 0.000 1.259 264 L HN 0.512 nan 8.230 nan 0.000 0.418 265 V N 2.024 121.981 119.914 0.072 0.000 2.384 265 V HA 0.316 4.436 4.120 0.000 0.000 0.287 265 V C -0.327 175.833 176.094 0.109 0.000 1.020 265 V CA -0.544 61.815 62.300 0.099 0.000 0.850 265 V CB 2.147 33.958 31.823 -0.021 0.000 0.987 265 V HN 0.617 nan 8.190 nan 0.000 0.436 266 D N 4.160 124.560 120.400 0.001 0.000 2.473 266 D HA 0.390 5.030 4.640 0.000 0.000 0.226 266 D C 0.857 177.080 176.300 -0.128 0.000 1.089 266 D CA -0.207 53.616 54.000 -0.296 0.000 0.883 266 D CB 1.390 41.924 40.800 -0.444 0.000 1.029 266 D HN 0.469 nan 8.370 nan 0.000 0.517 267 I N 1.948 122.450 120.570 -0.114 0.000 2.830 267 I HA -0.135 4.035 4.170 0.000 0.000 0.263 267 I C 1.945 178.012 176.117 -0.083 0.000 1.230 267 I CA 0.507 61.771 61.300 -0.059 0.000 1.480 267 I CB 0.213 38.187 38.000 -0.043 0.000 1.095 267 I HN 0.352 nan 8.210 nan 0.000 0.455 268 A N 0.057 122.791 122.820 -0.143 0.000 2.327 268 A HA 0.071 4.391 4.320 0.000 0.000 0.228 268 A C 1.891 179.408 177.584 -0.111 0.000 1.275 268 A CA 0.075 52.039 52.037 -0.122 0.000 0.875 268 A CB -0.431 18.483 19.000 -0.143 0.000 0.925 268 A HN 0.321 nan 8.150 nan 0.000 0.493 269 I N 0.552 121.061 120.570 -0.101 0.000 2.202 269 I HA -0.122 4.048 4.170 0.000 0.000 0.242 269 I C 0.396 176.469 176.117 -0.072 0.000 1.091 269 I CA 0.753 62.009 61.300 -0.074 0.000 1.368 269 I CB -0.284 37.690 38.000 -0.044 0.000 1.058 269 I HN 0.316 nan 8.210 nan 0.000 0.410 270 D N 2.259 122.607 120.400 -0.087 0.000 2.449 270 D HA -0.112 4.528 4.640 0.000 0.000 0.236 270 D C 0.714 176.953 176.300 -0.101 0.000 1.149 270 D CA 0.841 54.768 54.000 -0.121 0.000 0.878 270 D CB 0.182 40.882 40.800 -0.166 0.000 1.198 270 D HN 0.506 nan 8.370 nan 0.000 0.446 271 Q N 0.292 120.031 119.800 -0.101 0.000 2.480 271 Q HA -0.297 4.044 4.340 0.000 0.000 0.265 271 Q C 0.626 176.602 176.000 -0.041 0.000 1.072 271 Q CA 1.491 57.261 55.803 -0.054 0.000 1.018 271 Q CB -2.034 26.686 28.738 -0.029 0.000 1.433 271 Q HN 0.989 nan 8.270 nan 0.000 0.513 272 G N -1.508 107.266 108.800 -0.044 0.000 2.313 272 G HA2 0.103 4.063 3.960 0.000 0.000 0.215 272 G HA3 0.103 4.063 3.960 0.000 0.000 0.215 272 G C 1.018 175.900 174.900 -0.030 0.000 1.023 272 G CA 0.532 45.615 45.100 -0.028 0.000 0.626 272 G HN 1.982 nan 8.290 nan 0.000 0.503 273 G N -1.715 107.047 108.800 -0.064 0.000 2.758 273 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 273 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 273 G C 1.050 175.874 174.900 -0.128 0.000 1.389 273 G CA 0.918 45.950 45.100 -0.114 0.000 0.845 273 G HN 2.233 nan 8.290 nan 0.000 0.572 274 C N -1.060 118.078 119.300 -0.270 0.000 3.785 274 C HA 0.719 5.179 4.460 0.000 0.000 0.312 274 C C 0.726 175.685 174.990 -0.051 0.000 1.566 274 C CA -0.851 58.060 59.018 -0.178 0.000 1.837 274 C CB -1.335 26.285 27.740 -0.199 0.000 2.826 274 C HN 0.682 nan 8.230 nan 0.000 0.667 275 F N 2.709 122.703 119.950 0.074 0.000 2.425 275 F HA 0.450 4.977 4.527 0.000 0.000 0.331 275 F C 1.786 177.701 175.800 0.192 0.000 1.085 275 F CA -0.446 57.636 58.000 0.137 0.000 1.028 275 F CB 1.112 40.212 39.000 0.167 0.000 1.177 275 F HN 0.237 nan 8.300 nan 0.000 0.487 276 E N 1.046 121.474 120.200 0.381 0.000 2.107 276 E HA -0.055 4.295 4.350 0.000 0.000 0.191 276 E C 1.957 178.708 176.600 0.251 0.000 0.982 276 E CA 1.046 57.595 56.400 0.248 0.000 0.809 276 E CB -0.395 29.407 29.700 0.170 0.000 0.756 276 E HN 0.844 nan 8.360 nan 0.000 0.459 277 G N 0.758 109.750 108.800 0.320 0.000 2.708 277 G HA2 -0.099 3.861 3.960 0.000 0.000 0.210 277 G HA3 -0.099 3.861 3.960 0.000 0.000 0.210 277 G C 0.377 175.448 174.900 0.285 0.000 1.141 277 G CA 0.043 45.229 45.100 0.143 0.000 0.788 277 G HN 0.170 nan 8.290 nan 0.000 0.531 278 S N 0.092 116.102 115.700 0.516 0.000 2.562 278 S HA 0.499 4.969 4.470 0.000 0.000 0.281 278 S C 0.291 175.064 174.600 0.288 0.000 1.333 278 S CA -0.215 58.303 58.200 0.531 0.000 1.052 278 S CB 1.063 64.464 63.200 0.336 0.000 0.884 278 S HN 0.470 nan 8.310 nan 0.000 0.506 279 R N 3.094 123.781 120.500 0.310 0.000 2.536 279 R HA 0.258 4.598 4.340 0.000 0.000 0.269 279 R C -3.229 173.146 176.300 0.125 0.000 1.113 279 R CA -1.747 54.414 56.100 0.101 0.000 0.948 279 R CB 1.618 31.852 30.300 -0.110 0.000 1.237 279 R HN 0.358 nan 8.270 nan 0.000 0.441 280 P HA 0.004 nan 4.420 nan 0.000 0.264 280 P C -0.277 177.014 177.300 -0.015 0.000 1.193 280 P CA 0.322 63.421 63.100 -0.003 0.000 0.763 280 P CB 0.926 32.601 31.700 -0.042 0.000 0.810 281 T N -0.112 114.420 114.554 -0.037 0.000 2.841 281 T HA 0.741 5.091 4.350 0.000 0.000 0.276 281 T C 0.008 174.609 174.700 -0.165 0.000 1.003 281 T CA -0.557 61.509 62.100 -0.057 0.000 0.995 281 T CB 1.343 70.212 68.868 0.001 0.000 1.260 281 T HN 0.486 nan 8.240 nan 0.000 0.581 282 T N -1.844 112.625 114.554 -0.142 0.000 2.930 282 T HA 0.464 4.814 4.350 0.000 0.000 0.290 282 T C 0.492 175.060 174.700 -0.220 0.000 1.052 282 T CA -0.867 61.108 62.100 -0.209 0.000 1.017 282 T CB 0.880 69.730 68.868 -0.031 0.000 1.137 282 T HN 0.587 nan 8.240 nan 0.000 0.511 283 Y N 1.053 121.352 120.300 -0.002 0.000 2.151 283 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 283 Y C 2.303 178.183 175.900 -0.034 0.000 1.166 283 Y CA 2.037 60.140 58.100 0.005 0.000 1.163 283 Y CB -0.492 38.001 38.460 0.055 0.000 0.974 283 Y HN 0.779 nan 8.280 nan 0.000 0.511 284 D N -2.497 117.927 120.400 0.040 0.000 2.234 284 D HA -0.112 4.528 4.640 0.000 0.000 0.205 284 D C 0.304 176.396 176.300 -0.346 0.000 0.962 284 D CA 1.176 55.071 54.000 -0.176 0.000 0.855 284 D CB -0.321 40.288 40.800 -0.318 0.000 0.951 284 D HN 0.345 nan 8.370 nan 0.000 0.500 285 H N 0.138 119.234 119.070 0.043 0.000 2.317 285 H HA 0.204 4.760 4.556 0.000 0.000 0.231 285 H C -1.727 173.583 175.328 -0.029 0.000 1.442 285 H CA -1.516 54.546 56.048 0.023 0.000 1.336 285 H CB 1.030 30.802 29.762 0.016 0.000 1.533 285 H HN 0.168 nan 8.280 nan 0.000 0.522 286 P HA -0.067 nan 4.420 nan 0.000 0.224 286 P C 0.748 177.870 177.300 -0.295 0.000 1.157 286 P CA 0.785 63.736 63.100 -0.248 0.000 0.799 286 P CB 0.576 32.112 31.700 -0.272 0.000 0.809 287 T N -1.726 112.763 114.554 -0.107 0.000 2.940 287 T HA 0.676 5.026 4.350 0.000 0.000 0.288 287 T C -0.524 174.238 174.700 0.103 0.000 1.045 287 T CA -0.796 61.244 62.100 -0.100 0.000 1.018 287 T CB 1.657 70.450 68.868 -0.126 0.000 1.151 287 T HN 0.095 nan 8.240 nan 0.000 0.529 288 F N -1.666 118.302 119.950 0.030 0.000 2.678 288 F HA 0.828 5.355 4.527 0.000 0.000 0.308 288 F C -0.714 175.087 175.800 0.001 0.000 1.118 288 F CA -1.827 56.171 58.000 -0.003 0.000 0.959 288 F CB 0.769 39.740 39.000 -0.049 0.000 1.305 288 F HN 0.887 nan 8.300 nan 0.000 0.443 289 A N 1.449 124.372 122.820 0.172 0.000 2.316 289 A HA 0.755 5.075 4.320 0.000 0.000 0.284 289 A C -1.069 176.531 177.584 0.027 0.000 1.115 289 A CA -0.647 51.422 52.037 0.055 0.000 0.812 289 A CB 0.954 19.978 19.000 0.041 0.000 1.064 289 A HN 0.972 nan 8.150 nan 0.000 0.489 290 V N 3.960 123.822 119.914 -0.087 0.000 2.482 290 V HA 0.330 4.450 4.120 0.000 0.000 0.295 290 V C -0.347 175.720 176.094 -0.045 0.000 1.026 290 V CA -0.585 61.595 62.300 -0.199 0.000 0.856 290 V CB 0.967 32.520 31.823 -0.449 0.000 1.001 290 V HN 1.017 nan 8.190 nan 0.000 0.424 291 H N 4.178 123.229 119.070 -0.032 0.000 2.394 291 H HA -0.194 4.362 4.556 0.000 0.000 0.322 291 H C 0.916 176.237 175.328 -0.012 0.000 1.012 291 H CA 1.059 57.093 56.048 -0.024 0.000 1.084 291 H CB -0.829 28.916 29.762 -0.028 0.000 1.597 291 H HN 1.022 nan 8.280 nan 0.000 0.375 292 D N -2.117 118.332 120.400 0.081 0.000 2.792 292 D HA -0.161 4.479 4.640 0.000 0.000 0.192 292 D C 0.874 177.210 176.300 0.060 0.000 1.007 292 D CA 1.989 56.025 54.000 0.060 0.000 1.020 292 D CB -0.869 39.961 40.800 0.050 0.000 1.089 292 D HN 0.750 nan 8.370 nan 0.000 0.438 293 T N -1.906 112.699 114.554 0.085 0.000 2.948 293 T HA 0.663 5.013 4.350 0.000 0.000 0.285 293 T C -0.156 174.603 174.700 0.098 0.000 1.019 293 T CA -0.924 61.231 62.100 0.091 0.000 1.013 293 T CB 2.423 71.368 68.868 0.128 0.000 1.117 293 T HN 0.033 nan 8.240 nan 0.000 0.533 294 L N 1.217 122.494 121.223 0.090 0.000 2.305 294 L HA 0.602 4.943 4.340 0.000 0.000 0.284 294 L C -1.258 175.663 176.870 0.084 0.000 1.013 294 L CA -0.780 54.093 54.840 0.055 0.000 0.819 294 L CB 0.775 42.857 42.059 0.038 0.000 1.227 294 L HN 0.744 nan 8.230 nan 0.000 0.417 295 F N 4.021 123.725 119.950 -0.410 0.000 2.422 295 F HA 0.360 4.887 4.527 0.000 0.000 0.333 295 F C -0.817 174.749 175.800 -0.389 0.000 1.095 295 F CA -0.569 57.153 58.000 -0.464 0.000 1.038 295 F CB 1.385 39.816 39.000 -0.949 0.000 1.156 295 F HN 0.395 nan 8.300 nan 0.000 0.483 296 Y N 3.223 123.418 120.300 -0.175 0.000 2.326 296 Y HA 0.424 4.974 4.550 0.000 0.000 0.329 296 Y C -0.782 175.088 175.900 -0.049 0.000 0.973 296 Y CA -0.831 57.184 58.100 -0.142 0.000 1.162 296 Y CB 1.116 39.475 38.460 -0.167 0.000 1.147 296 Y HN 0.648 nan 8.280 nan 0.000 0.456 297 C N 6.084 125.301 119.300 -0.138 0.000 3.025 297 C HA 0.288 4.748 4.460 0.000 0.000 0.240 297 C C -0.325 174.600 174.990 -0.109 0.000 2.061 297 C CA -0.882 58.141 59.018 0.009 0.000 1.571 297 C CB -1.216 26.624 27.740 0.167 0.000 3.075 297 C HN 0.637 nan 8.230 nan 0.000 0.479 298 V N 2.662 122.409 119.914 -0.278 0.000 2.540 298 V HA 0.334 4.455 4.120 0.000 0.000 0.297 298 V C 1.052 177.044 176.094 -0.170 0.000 1.024 298 V CA 0.512 62.622 62.300 -0.316 0.000 1.105 298 V CB 0.406 31.993 31.823 -0.394 0.000 0.938 298 V HN 0.699 nan 8.190 nan 0.000 0.482 299 A N 4.969 127.670 122.820 -0.199 0.000 2.407 299 A HA 0.348 4.668 4.320 0.000 0.000 0.248 299 A C 1.119 178.642 177.584 -0.103 0.000 1.082 299 A CA 0.181 52.140 52.037 -0.131 0.000 0.785 299 A CB -0.176 18.752 19.000 -0.120 0.000 1.020 299 A HN 1.167 nan 8.150 nan 0.000 0.489 300 N N 0.915 119.586 118.700 -0.047 0.000 2.758 300 N HA -0.164 4.576 4.740 0.000 0.000 0.248 300 N C 0.738 176.327 175.510 0.132 0.000 1.076 300 N CA 0.934 53.994 53.050 0.017 0.000 0.696 300 N CB -0.819 37.688 38.487 0.033 0.000 0.979 300 N HN 0.820 nan 8.380 nan 0.000 0.550 301 M N 0.141 119.808 119.600 0.113 0.000 2.108 301 M HA -0.127 4.353 4.480 0.000 0.000 0.261 301 M C -1.017 175.401 176.300 0.197 0.000 1.066 301 M CA 2.005 57.422 55.300 0.196 0.000 1.107 301 M CB -0.620 32.069 32.600 0.149 0.000 1.356 301 M HN 0.144 nan 8.290 nan 0.000 0.406 302 P HA -0.113 nan 4.420 nan 0.000 0.223 302 P C 0.647 178.040 177.300 0.156 0.000 1.144 302 P CA 1.505 64.679 63.100 0.123 0.000 0.783 302 P CB -0.229 31.528 31.700 0.096 0.000 0.771 303 A N -0.177 122.770 122.820 0.212 0.000 2.121 303 A HA -0.108 4.212 4.320 0.000 0.000 0.218 303 A C 2.144 179.871 177.584 0.239 0.000 1.154 303 A CA 1.627 53.827 52.037 0.270 0.000 0.679 303 A CB -1.212 17.983 19.000 0.325 0.000 0.795 303 A HN 0.330 nan 8.150 nan 0.000 0.458 304 S N -0.469 115.314 115.700 0.139 0.000 2.527 304 S HA 0.096 4.566 4.470 0.000 0.000 0.222 304 S C 0.612 175.156 174.600 -0.093 0.000 0.985 304 S CA 0.665 58.824 58.200 -0.067 0.000 0.921 304 S CB -0.512 62.695 63.200 0.012 0.000 0.772 304 S HN 0.848 nan 8.310 nan 0.000 0.529 305 V N -1.071 118.842 119.914 -0.002 0.000 2.326 305 V HA 0.453 4.573 4.120 0.000 0.000 0.254 305 V C -2.136 173.977 176.094 0.031 0.000 1.022 305 V CA -1.771 60.520 62.300 -0.014 0.000 1.074 305 V CB 0.548 32.370 31.823 -0.001 0.000 1.305 305 V HN 0.045 nan 8.190 nan 0.000 0.506 306 P HA -0.112 nan 4.420 nan 0.000 0.219 306 P C 1.502 178.873 177.300 0.118 0.000 1.150 306 P CA 1.226 64.390 63.100 0.106 0.000 0.814 306 P CB 0.585 32.373 31.700 0.147 0.000 0.787 307 K N -0.124 120.321 120.400 0.075 0.000 2.097 307 K HA -0.072 4.248 4.320 0.000 0.000 0.205 307 K C 1.896 178.572 176.600 0.127 0.000 1.050 307 K CA 1.744 58.095 56.287 0.106 0.000 0.938 307 K CB -0.607 31.907 32.500 0.024 0.000 0.718 307 K HN -0.038 nan 8.250 nan 0.000 0.442 308 T N -0.038 114.556 114.554 0.067 0.000 2.732 308 T HA -0.117 4.233 4.350 0.000 0.000 0.261 308 T C 1.945 176.726 174.700 0.134 0.000 1.040 308 T CA 1.594 63.733 62.100 0.065 0.000 1.145 308 T CB -0.273 68.612 68.868 0.028 0.000 0.866 308 T HN 0.490 nan 8.240 nan 0.000 0.427 309 S N 0.906 116.682 115.700 0.127 0.000 2.436 309 S HA -0.064 4.406 4.470 0.000 0.000 0.228 309 S C 2.115 176.804 174.600 0.147 0.000 1.014 309 S CA 1.026 59.305 58.200 0.133 0.000 0.950 309 S CB -0.900 62.373 63.200 0.121 0.000 0.784 309 S HN 0.366 nan 8.310 nan 0.000 0.504 310 T N 1.317 115.969 114.554 0.163 0.000 2.684 310 T HA -0.082 4.268 4.350 0.000 0.000 0.267 310 T C 1.323 176.066 174.700 0.070 0.000 1.036 310 T CA 1.847 64.016 62.100 0.114 0.000 1.148 310 T CB -0.553 68.377 68.868 0.103 0.000 0.863 310 T HN 0.541 nan 8.240 nan 0.000 0.436 311 Y N 1.136 121.459 120.300 0.038 0.000 2.263 311 Y HA 0.106 4.656 4.550 0.000 0.000 0.292 311 Y C 2.643 178.556 175.900 0.022 0.000 1.130 311 Y CA 0.560 58.676 58.100 0.027 0.000 1.179 311 Y CB -0.733 37.738 38.460 0.018 0.000 0.998 311 Y HN 0.189 nan 8.280 nan 0.000 0.532 312 A N -0.285 122.647 122.820 0.186 0.000 1.877 312 A HA -0.190 4.130 4.320 0.000 0.000 0.216 312 A C 2.167 179.789 177.584 0.063 0.000 1.186 312 A CA 1.816 53.921 52.037 0.114 0.000 0.620 312 A CB -1.061 18.001 19.000 0.103 0.000 0.822 312 A HN 0.420 nan 8.150 nan 0.000 0.443 313 L N 0.299 121.550 121.223 0.046 0.000 2.072 313 L HA -0.082 4.258 4.340 0.000 0.000 0.205 313 L C 2.663 179.466 176.870 -0.111 0.000 1.079 313 L CA 2.912 57.730 54.840 -0.036 0.000 0.752 313 L CB -0.873 41.176 42.059 -0.017 0.000 0.906 313 L HN 0.544 nan 8.230 nan 0.000 0.436 314 T N -3.787 110.719 114.554 -0.080 0.000 3.023 314 T HA -0.059 4.292 4.350 0.000 0.000 0.266 314 T C 1.763 176.430 174.700 -0.055 0.000 1.093 314 T CA 0.891 62.929 62.100 -0.104 0.000 1.129 314 T CB -0.593 68.208 68.868 -0.111 0.000 0.899 314 T HN 0.284 nan 8.240 nan 0.000 0.491 315 N N 2.422 121.117 118.700 -0.009 0.000 2.120 315 N HA 0.048 4.788 4.740 0.000 0.000 0.188 315 N C 2.158 177.681 175.510 0.021 0.000 1.024 315 N CA 1.584 54.649 53.050 0.024 0.000 0.852 315 N CB -0.753 37.771 38.487 0.062 0.000 1.003 315 N HN 0.640 nan 8.380 nan 0.000 0.424 316 A N 0.213 123.036 122.820 0.006 0.000 1.929 316 A HA -0.085 4.235 4.320 0.000 0.000 0.216 316 A C 2.312 179.931 177.584 0.058 0.000 1.176 316 A CA 1.987 54.041 52.037 0.029 0.000 0.628 316 A CB -0.969 18.031 19.000 -0.000 0.000 0.816 316 A HN 0.491 nan 8.150 nan 0.000 0.444 317 T N -3.141 111.374 114.554 -0.065 0.000 3.023 317 T HA -0.057 4.293 4.350 0.000 0.000 0.266 317 T C 1.851 176.643 174.700 0.154 0.000 1.093 317 T CA 1.264 63.347 62.100 -0.029 0.000 1.129 317 T CB -0.442 68.196 68.868 -0.384 0.000 0.899 317 T HN 0.328 nan 8.240 nan 0.000 0.491 318 M N 1.894 121.534 119.600 0.066 0.000 2.088 318 M HA -0.067 4.413 4.480 0.000 0.000 0.256 318 M C -1.009 175.323 176.300 0.053 0.000 1.071 318 M CA 2.212 57.544 55.300 0.054 0.000 1.097 318 M CB -0.823 31.788 32.600 0.018 0.000 1.315 318 M HN 0.216 nan 8.290 nan 0.000 0.406 319 P HA -0.139 nan 4.420 nan 0.000 0.217 319 P C 0.722 177.939 177.300 -0.138 0.000 1.150 319 P CA 1.537 64.558 63.100 -0.132 0.000 0.832 319 P CB -0.358 31.155 31.700 -0.311 0.000 0.787 320 Y N -0.936 119.412 120.300 0.080 0.000 2.263 320 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 320 Y C 2.490 178.442 175.900 0.087 0.000 1.130 320 Y CA 0.697 58.859 58.100 0.104 0.000 1.179 320 Y CB -1.481 37.117 38.460 0.230 0.000 0.998 320 Y HN -0.270 nan 8.280 nan 0.000 0.532 321 V N 0.277 120.377 119.914 0.309 0.000 2.287 321 V HA -0.327 3.793 4.120 0.000 0.000 0.248 321 V C 2.263 178.372 176.094 0.025 0.000 1.053 321 V CA 1.894 64.303 62.300 0.181 0.000 1.027 321 V CB -0.760 31.157 31.823 0.157 0.000 0.646 321 V HN 0.395 nan 8.190 nan 0.000 0.447 322 L N -0.717 120.507 121.223 0.002 0.000 2.046 322 L HA -0.190 4.150 4.340 0.000 0.000 0.208 322 L C 2.558 179.389 176.870 -0.066 0.000 1.077 322 L CA 1.702 56.504 54.840 -0.062 0.000 0.747 322 L CB -0.580 41.455 42.059 -0.040 0.000 0.896 322 L HN 0.363 nan 8.230 nan 0.000 0.432 323 E N 0.146 120.345 120.200 -0.001 0.000 2.051 323 E HA -0.217 4.133 4.350 0.000 0.000 0.192 323 E C 2.379 179.019 176.600 0.066 0.000 0.991 323 E CA 1.065 57.516 56.400 0.085 0.000 0.799 323 E CB -0.070 29.681 29.700 0.085 0.000 0.748 323 E HN 0.407 nan 8.360 nan 0.000 0.449 324 L N 0.347 121.576 121.223 0.009 0.000 1.989 324 L HA -0.246 4.094 4.340 0.000 0.000 0.211 324 L C 2.608 179.447 176.870 -0.051 0.000 1.071 324 L CA 1.283 56.114 54.840 -0.015 0.000 0.749 324 L CB -0.505 41.512 42.059 -0.071 0.000 0.890 324 L HN 0.180 nan 8.230 nan 0.000 0.431 325 A N -0.428 122.304 122.820 -0.147 0.000 1.902 325 A HA -0.235 4.085 4.320 0.000 0.000 0.217 325 A C 1.896 179.355 177.584 -0.208 0.000 1.181 325 A CA 2.086 53.946 52.037 -0.295 0.000 0.623 325 A CB -0.498 18.114 19.000 -0.646 0.000 0.818 325 A HN 0.381 nan 8.150 nan 0.000 0.443 326 D N -1.545 118.719 120.400 -0.226 0.000 2.234 326 D HA -0.039 4.602 4.640 0.000 0.000 0.205 326 D C 1.196 177.280 176.300 -0.360 0.000 0.962 326 D CA 1.052 54.901 54.000 -0.252 0.000 0.855 326 D CB -0.133 40.337 40.800 -0.550 0.000 0.951 326 D HN 0.631 nan 8.370 nan 0.000 0.500 327 H N -1.250 117.826 119.070 0.011 0.000 3.170 327 H HA 0.373 4.929 4.556 0.000 0.000 0.264 327 H C 1.149 176.449 175.328 -0.046 0.000 1.113 327 H CA 0.559 56.594 56.048 -0.021 0.000 1.194 327 H CB 0.928 30.664 29.762 -0.043 0.000 1.553 327 H HN 0.051 nan 8.280 nan 0.000 0.538 328 G N 1.736 110.573 108.800 0.063 0.000 2.856 328 G HA2 -0.273 3.687 3.960 0.000 0.000 0.674 328 G HA3 -0.273 3.687 3.960 0.000 0.000 0.674 328 G C 1.078 175.979 174.900 0.002 0.000 1.519 328 G CA 0.024 45.151 45.100 0.046 0.000 0.940 328 G HN 0.458 nan 8.290 nan 0.000 0.564 329 W N 1.756 123.027 121.300 -0.049 0.000 2.353 329 W HA -0.057 4.603 4.660 0.000 0.000 0.319 329 W C 1.421 177.889 176.519 -0.086 0.000 1.207 329 W CA 1.130 58.422 57.345 -0.089 0.000 1.291 329 W CB -0.772 28.618 29.460 -0.117 0.000 1.159 329 W HN 0.932 nan 8.180 nan 0.000 0.478 330 R N 1.711 121.336 120.500 -1.458 0.000 2.590 330 R HA 0.415 4.755 4.340 0.000 0.000 0.274 330 R C 0.485 176.479 176.300 -0.509 0.000 1.061 330 R CA 0.932 56.411 56.100 -1.035 0.000 1.081 330 R CB 1.055 30.588 30.300 -1.278 0.000 0.984 330 R HN 0.436 nan 8.270 nan 0.000 0.448 331 A N 2.068 124.699 122.820 -0.314 0.000 1.303 331 A HA -0.270 4.050 4.320 0.000 0.000 0.208 331 A C 1.762 179.246 177.584 -0.165 0.000 0.554 331 A CA 0.796 52.706 52.037 -0.211 0.000 1.109 331 A CB -2.325 16.570 19.000 -0.174 0.000 1.465 331 A HN 1.154 nan 8.150 nan 0.000 0.722 332 A N -0.825 121.933 122.820 -0.104 0.000 1.873 332 A HA -0.126 4.194 4.320 0.000 0.000 0.218 332 A C 2.291 179.852 177.584 -0.038 0.000 1.193 332 A CA 2.708 54.722 52.037 -0.038 0.000 0.629 332 A CB -1.464 17.554 19.000 0.031 0.000 0.826 332 A HN 1.534 nan 8.150 nan 0.000 0.447 333 C N -1.326 117.948 119.300 -0.043 0.000 2.435 333 C HA -0.024 4.436 4.460 0.000 0.000 0.279 333 C C 2.874 177.839 174.990 -0.042 0.000 1.321 333 C CA 0.971 59.981 59.018 -0.014 0.000 1.752 333 C CB -1.336 26.421 27.740 0.028 0.000 1.959 333 C HN 0.574 nan 8.230 nan 0.000 0.500 334 R N 0.569 121.013 120.500 -0.094 0.000 2.073 334 R HA -0.077 4.263 4.340 0.000 0.000 0.229 334 R C 2.361 178.617 176.300 -0.073 0.000 1.120 334 R CA 1.486 57.535 56.100 -0.086 0.000 0.967 334 R CB -0.381 29.850 30.300 -0.115 0.000 0.862 334 R HN 0.442 nan 8.270 nan 0.000 0.436 335 S N 0.570 116.213 115.700 -0.094 0.000 2.399 335 S HA -0.080 4.390 4.470 0.000 0.000 0.231 335 S C 0.831 175.402 174.600 -0.048 0.000 1.022 335 S CA 0.808 58.953 58.200 -0.092 0.000 0.983 335 S CB -0.081 63.029 63.200 -0.149 0.000 0.803 335 S HN 0.256 nan 8.310 nan 0.000 0.480 336 N N 0.428 119.117 118.700 -0.019 0.000 2.617 336 N HA 0.263 5.004 4.740 0.000 0.000 0.263 336 N C -2.774 172.769 175.510 0.054 0.000 1.074 336 N CA -1.782 51.285 53.050 0.027 0.000 0.841 336 N CB 1.752 40.273 38.487 0.057 0.000 1.221 336 N HN -0.086 nan 8.380 nan 0.000 0.529 337 P HA 0.027 nan 4.420 nan 0.000 0.223 337 P C 1.039 178.379 177.300 0.067 0.000 1.151 337 P CA 0.613 63.740 63.100 0.045 0.000 0.787 337 P CB 0.417 32.136 31.700 0.032 0.000 0.788 338 A N -0.082 122.800 122.820 0.104 0.000 1.877 338 A HA -0.176 4.144 4.320 0.000 0.000 0.216 338 A C 2.239 179.878 177.584 0.092 0.000 1.186 338 A CA 1.339 53.448 52.037 0.120 0.000 0.620 338 A CB -1.661 17.468 19.000 0.215 0.000 0.822 338 A HN 0.130 nan 8.150 nan 0.000 0.443 339 L N -0.819 120.491 121.223 0.145 0.000 2.042 339 L HA -0.240 4.100 4.340 0.000 0.000 0.210 339 L C 3.067 179.964 176.870 0.045 0.000 1.076 339 L CA 1.267 56.158 54.840 0.085 0.000 0.749 339 L CB -0.418 41.720 42.059 0.131 0.000 0.893 339 L HN 0.470 nan 8.230 nan 0.000 0.432 340 A N -0.580 122.272 122.820 0.055 0.000 1.933 340 A HA -0.196 4.124 4.320 0.000 0.000 0.218 340 A C 2.124 179.734 177.584 0.044 0.000 1.175 340 A CA 1.318 53.385 52.037 0.051 0.000 0.628 340 A CB -0.304 18.722 19.000 0.043 0.000 0.814 340 A HN 0.257 nan 8.150 nan 0.000 0.444 341 K N -0.353 120.071 120.400 0.040 0.000 2.360 341 K HA -0.116 4.204 4.320 0.000 0.000 0.201 341 K C 1.811 178.430 176.600 0.032 0.000 1.046 341 K CA 1.128 57.436 56.287 0.035 0.000 0.940 341 K CB -0.639 31.881 32.500 0.034 0.000 0.748 341 K HN 0.507 nan 8.250 nan 0.000 0.465 342 G N 0.760 109.580 108.800 0.033 0.000 2.551 342 G HA2 -0.010 3.950 3.960 0.000 0.000 0.216 342 G HA3 -0.010 3.950 3.960 0.000 0.000 0.216 342 G C 0.673 175.592 174.900 0.031 0.000 1.137 342 G CA -0.349 44.776 45.100 0.042 0.000 0.798 342 G HN 0.126 nan 8.290 nan 0.000 0.536 343 L N 1.560 122.799 121.223 0.026 0.000 2.578 343 L HA 0.048 4.388 4.340 0.000 0.000 0.279 343 L C 1.164 178.036 176.870 0.003 0.000 1.227 343 L CA -0.085 54.763 54.840 0.012 0.000 0.900 343 L CB 1.208 43.294 42.059 0.046 0.000 1.144 343 L HN 0.099 nan 8.230 nan 0.000 0.496 344 S N 0.069 115.756 115.700 -0.021 0.000 2.818 344 S HA 0.118 4.588 4.470 0.000 0.000 0.251 344 S C 0.290 174.872 174.600 -0.031 0.000 1.083 344 S CA -0.042 58.147 58.200 -0.018 0.000 0.871 344 S CB 1.058 64.246 63.200 -0.019 0.000 0.831 344 S HN 0.707 nan 8.310 nan 0.000 0.470 345 T N 1.429 115.948 114.554 -0.059 0.000 3.041 345 T HA 0.435 4.785 4.350 0.000 0.000 0.321 345 T C -2.136 172.511 174.700 -0.089 0.000 1.184 345 T CA -0.370 61.688 62.100 -0.069 0.000 1.050 345 T CB 1.422 70.243 68.868 -0.078 0.000 1.159 345 T HN 0.338 nan 8.240 nan 0.000 0.469 346 H N 2.864 121.809 119.070 -0.207 0.000 3.154 346 H HA 0.185 4.741 4.556 0.000 0.000 0.330 346 H C -0.770 174.444 175.328 -0.190 0.000 1.033 346 H CA -0.343 55.535 56.048 -0.283 0.000 1.393 346 H CB 1.044 30.582 29.762 -0.374 0.000 1.951 346 H HN 0.903 nan 8.280 nan 0.000 0.466 347 E N 3.324 123.100 120.200 -0.707 0.000 2.202 347 E HA -0.275 4.075 4.350 0.000 0.000 0.169 347 E C 1.061 177.483 176.600 -0.297 0.000 1.536 347 E CA 1.044 57.103 56.400 -0.568 0.000 0.664 347 E CB -1.188 28.129 29.700 -0.639 0.000 1.064 347 E HN 1.085 nan 8.360 nan 0.000 0.327 348 G N -0.621 108.047 108.800 -0.220 0.000 2.267 348 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 348 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 348 G C 0.410 175.253 174.900 -0.094 0.000 0.998 348 G CA 0.205 45.225 45.100 -0.133 0.000 0.620 348 G HN 1.055 nan 8.290 nan 0.000 0.529 349 A N 0.254 123.020 122.820 -0.090 0.000 2.366 349 A HA 0.710 5.030 4.320 0.000 0.000 0.272 349 A C 0.004 177.569 177.584 -0.031 0.000 1.135 349 A CA -0.116 51.897 52.037 -0.039 0.000 0.804 349 A CB 0.970 19.970 19.000 -0.001 0.000 1.064 349 A HN 1.290 nan 8.150 nan 0.000 0.499 350 L N 3.450 124.661 121.223 -0.020 0.000 2.257 350 L HA 0.439 4.779 4.340 0.000 0.000 0.290 350 L C 0.142 177.013 176.870 0.001 0.000 1.044 350 L CA 0.061 54.892 54.840 -0.015 0.000 0.810 350 L CB 0.592 42.642 42.059 -0.016 0.000 1.193 350 L HN 0.689 nan 8.230 nan 0.000 0.425 351 L N 3.087 124.313 121.223 0.005 0.000 2.640 351 L HA 0.306 4.646 4.340 0.000 0.000 0.230 351 L C 0.696 177.577 176.870 0.018 0.000 1.123 351 L CA 0.117 54.968 54.840 0.019 0.000 0.900 351 L CB 0.055 42.131 42.059 0.029 0.000 1.146 351 L HN 0.664 nan 8.230 nan 0.000 0.484 352 S N -0.448 115.259 115.700 0.012 0.000 2.456 352 S HA 0.231 4.701 4.470 0.000 0.000 0.316 352 S C 0.816 175.425 174.600 0.015 0.000 1.089 352 S CA -0.545 57.663 58.200 0.014 0.000 1.101 352 S CB 1.721 64.928 63.200 0.012 0.000 0.995 352 S HN 0.224 nan 8.310 nan 0.000 0.468 353 E N 4.024 124.234 120.200 0.017 0.000 2.031 353 E HA -0.090 4.260 4.350 0.000 0.000 0.193 353 E C 2.672 179.282 176.600 0.016 0.000 0.994 353 E CA 1.987 58.397 56.400 0.016 0.000 0.800 353 E CB -0.182 29.529 29.700 0.018 0.000 0.752 353 E HN 0.776 nan 8.360 nan 0.000 0.447 354 R N 0.235 120.746 120.500 0.019 0.000 2.117 354 R HA -0.134 4.206 4.340 0.000 0.000 0.243 354 R C 2.417 178.729 176.300 0.020 0.000 1.143 354 R CA 1.851 57.964 56.100 0.021 0.000 0.968 354 R CB -1.586 28.729 30.300 0.025 0.000 0.863 354 R HN 0.155 nan 8.270 nan 0.000 0.444 355 V N 0.151 120.076 119.914 0.019 0.000 2.346 355 V HA -0.027 4.093 4.120 0.000 0.000 0.244 355 V C 2.963 179.063 176.094 0.011 0.000 1.037 355 V CA 1.428 63.738 62.300 0.017 0.000 1.029 355 V CB -0.635 31.197 31.823 0.015 0.000 0.663 355 V HN 0.753 nan 8.190 nan 0.000 0.454 356 A N 0.052 122.878 122.820 0.009 0.000 1.834 356 A HA -0.266 4.054 4.320 0.000 0.000 0.216 356 A C 2.476 180.063 177.584 0.006 0.000 1.203 356 A CA 3.347 55.387 52.037 0.005 0.000 0.621 356 A CB -1.578 17.425 19.000 0.005 0.000 0.841 356 A HN 0.538 nan 8.150 nan 0.000 0.446 357 T N -1.004 113.555 114.554 0.009 0.000 2.594 357 T HA -0.360 3.990 4.350 0.000 0.000 0.266 357 T C 1.676 176.381 174.700 0.009 0.000 1.070 357 T CA 2.763 64.868 62.100 0.009 0.000 1.166 357 T CB -0.786 68.089 68.868 0.011 0.000 0.862 357 T HN 0.431 nan 8.240 nan 0.000 0.436 358 D N -0.112 120.295 120.400 0.011 0.000 2.178 358 D HA 0.035 4.675 4.640 0.000 0.000 0.202 358 D C 1.085 177.391 176.300 0.010 0.000 0.974 358 D CA 0.304 54.311 54.000 0.013 0.000 0.841 358 D CB -0.137 40.673 40.800 0.018 0.000 0.953 358 D HN 0.492 nan 8.370 nan 0.000 0.478 359 L N 0.316 121.544 121.223 0.008 0.000 2.990 359 L HA 0.305 4.645 4.340 0.000 0.000 0.231 359 L C 1.172 178.042 176.870 0.000 0.000 1.341 359 L CA -0.240 54.603 54.840 0.005 0.000 1.208 359 L CB -0.486 41.575 42.059 0.005 0.000 1.571 359 L HN 0.222 nan 8.230 nan 0.000 0.453 360 G N 0.081 108.882 108.800 0.001 0.000 2.651 360 G HA2 -0.466 3.494 3.960 0.000 0.000 0.315 360 G HA3 -0.466 3.494 3.960 0.000 0.000 0.315 360 G C 0.855 175.754 174.900 -0.002 0.000 1.258 360 G CA 0.837 45.937 45.100 -0.001 0.000 1.002 360 G HN 0.352 nan 8.290 nan 0.000 0.551 361 V N 0.033 119.944 119.914 -0.005 0.000 2.261 361 V HA 0.160 4.280 4.120 0.000 0.000 0.235 361 V C 0.933 177.024 176.094 -0.006 0.000 1.044 361 V CA 3.745 66.042 62.300 -0.005 0.000 1.007 361 V CB -1.947 29.871 31.823 -0.007 0.000 0.647 361 V HN 0.642 nan 8.190 nan 0.000 0.462 362 P HA -0.259 nan 4.420 nan 0.000 0.234 362 P C 0.513 177.809 177.300 -0.007 0.000 1.067 362 P CA 3.907 66.999 63.100 -0.012 0.000 1.034 362 P CB -0.613 31.077 31.700 -0.017 0.000 0.739 363 F N -5.435 114.513 119.950 -0.003 0.000 2.186 363 F HA 0.044 4.571 4.527 0.000 0.000 0.318 363 F C 0.543 176.345 175.800 0.003 0.000 1.180 363 F CA -1.140 56.861 58.000 0.001 0.000 0.910 363 F CB -2.126 36.875 39.000 0.001 0.000 4.120 363 F HN -0.008 nan 8.300 nan 0.000 0.146 364 T N 1.563 116.121 114.554 0.008 0.000 2.734 364 T HA 0.497 4.847 4.350 0.000 0.000 0.314 364 T C -0.136 174.573 174.700 0.016 0.000 1.057 364 T CA 0.914 63.021 62.100 0.012 0.000 1.047 364 T CB 0.969 69.846 68.868 0.015 0.000 0.991 364 T HN 0.848 nan 8.240 nan 0.000 0.540 365 E N 1.396 121.610 120.200 0.023 0.000 2.502 365 E HA 0.269 4.620 4.350 0.000 0.000 0.261 365 E C -1.878 174.744 176.600 0.037 0.000 0.974 365 E CA -1.561 54.858 56.400 0.031 0.000 0.795 365 E CB 1.574 31.298 29.700 0.040 0.000 1.385 365 E HN 0.239 nan 8.360 nan 0.000 0.400 366 P HA -0.271 nan 4.420 nan 0.000 0.221 366 P C -0.438 176.887 177.300 0.042 0.000 1.160 366 P CA 1.764 64.883 63.100 0.032 0.000 0.933 366 P CB 0.208 31.924 31.700 0.027 0.000 0.793 367 A N -2.643 120.207 122.820 0.050 0.000 0.616 367 A HA 0.397 4.717 4.320 0.000 0.000 0.189 367 A C 0.437 178.049 177.584 0.046 0.000 0.624 367 A CA 0.176 52.250 52.037 0.060 0.000 0.447 367 A CB -0.838 18.194 19.000 0.053 0.000 0.580 367 A HN 0.381 nan 8.150 nan 0.000 0.336 368 S N -0.833 114.900 115.700 0.056 0.000 1.936 368 S HA 0.140 4.610 4.470 0.000 0.000 0.184 368 S C 1.706 176.344 174.600 0.064 0.000 0.757 368 S CA 1.132 59.358 58.200 0.043 0.000 1.740 368 S CB -1.286 61.937 63.200 0.039 0.000 1.156 368 S HN 2.102 nan 8.310 nan 0.000 0.474 369 V N 1.953 121.929 119.914 0.103 0.000 3.140 369 V HA 0.361 4.481 4.120 0.000 0.000 0.269 369 V C 1.386 177.551 176.094 0.118 0.000 1.149 369 V CA 1.904 64.305 62.300 0.167 0.000 1.162 369 V CB -0.813 31.160 31.823 0.249 0.000 0.756 369 V HN 0.562 nan 8.190 nan 0.000 0.523 370 L N 1.359 122.607 121.223 0.041 0.000 3.064 370 L HA 0.644 4.984 4.340 0.000 0.000 0.233 370 L C 1.261 178.101 176.870 -0.050 0.000 1.333 370 L CA 0.037 54.843 54.840 -0.056 0.000 1.140 370 L CB -0.544 41.478 42.059 -0.062 0.000 1.519 370 L HN 0.346 nan 8.230 nan 0.000 0.493 371 A N 0.000 122.807 122.820 -0.022 0.000 2.254 371 A HA 0.000 4.320 4.320 0.000 0.000 0.244 371 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 371 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486