REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2voj_1_E 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 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.409 55.300 0.182 0.000 0.988 1 M CB 0.000 32.701 32.600 0.169 0.000 1.302 2 R N 2.941 123.477 120.500 0.060 0.000 2.288 2 R HA 0.780 5.123 4.340 0.006 0.000 0.326 2 R C -1.928 174.362 176.300 -0.017 0.000 0.959 2 R CA -0.515 55.602 56.100 0.028 0.000 0.834 2 R CB 1.586 31.900 30.300 0.022 0.000 1.157 2 R HN 0.595 nan 8.270 nan 0.000 0.470 3 V N 3.609 123.502 119.914 -0.034 0.000 2.370 3 V HA 0.613 4.736 4.120 0.006 0.000 0.283 3 V C 0.503 176.540 176.094 -0.094 0.000 1.023 3 V CA -0.675 61.582 62.300 -0.072 0.000 0.857 3 V CB 1.623 33.395 31.823 -0.084 0.000 0.985 3 V HN 0.893 nan 8.190 nan 0.000 0.443 4 G N 4.348 113.070 108.800 -0.130 0.000 2.461 4 G HA2 0.761 4.724 3.960 0.006 0.000 0.323 4 G HA3 0.761 4.724 3.960 0.006 0.000 0.323 4 G C -1.288 173.483 174.900 -0.215 0.000 1.229 4 G CA -0.489 44.508 45.100 -0.171 0.000 0.941 4 G HN 0.545 nan 8.290 nan 0.000 0.477 5 I N 3.666 124.109 120.570 -0.212 0.000 2.468 5 I HA 0.364 4.538 4.170 0.006 0.000 0.284 5 I C -2.222 173.786 176.117 -0.180 0.000 1.038 5 I CA -1.925 59.250 61.300 -0.208 0.000 1.083 5 I CB 2.943 40.826 38.000 -0.195 0.000 1.223 5 I HN 0.277 nan 8.210 nan 0.000 0.443 6 P HA 0.301 nan 4.420 nan 0.000 0.283 6 P C -0.565 176.745 177.300 0.016 0.000 1.271 6 P CA -0.495 62.581 63.100 -0.040 0.000 0.841 6 P CB 0.904 32.623 31.700 0.031 0.000 1.122 7 T N 1.854 116.446 114.554 0.063 0.000 2.888 7 T HA 0.067 4.420 4.350 0.006 0.000 0.301 7 T C 0.421 175.170 174.700 0.082 0.000 1.001 7 T CA -0.026 62.116 62.100 0.071 0.000 1.147 7 T CB -0.144 68.769 68.868 0.074 0.000 0.931 7 T HN 0.304 nan 8.240 nan 0.000 0.541 8 E N 2.448 122.688 120.200 0.066 0.000 2.376 8 E HA 0.066 4.420 4.350 0.006 0.000 0.266 8 E C 1.213 177.833 176.600 0.034 0.000 1.009 8 E CA 0.137 56.573 56.400 0.059 0.000 0.902 8 E CB 0.932 30.662 29.700 0.049 0.000 0.972 8 E HN 0.834 nan 8.360 nan 0.000 0.439 9 T N -0.386 114.191 114.554 0.037 0.000 2.985 9 T HA 0.122 4.476 4.350 0.006 0.000 0.254 9 T C 0.805 175.494 174.700 -0.020 0.000 1.021 9 T CA -0.318 61.786 62.100 0.007 0.000 0.957 9 T CB 0.465 69.340 68.868 0.012 0.000 1.047 9 T HN 0.090 nan 8.240 nan 0.000 0.511 10 K N 2.804 123.196 120.400 -0.013 0.000 2.336 10 K HA 0.083 4.407 4.320 0.006 0.000 0.262 10 K C 0.490 177.056 176.600 -0.056 0.000 0.992 10 K CA -0.327 55.946 56.287 -0.023 0.000 0.927 10 K CB 0.277 32.778 32.500 0.001 0.000 0.956 10 K HN 0.245 nan 8.250 nan 0.000 0.495 11 N N 3.355 122.027 118.700 -0.046 0.000 2.411 11 N HA -0.141 4.602 4.740 0.006 0.000 0.265 11 N C -0.763 174.690 175.510 -0.095 0.000 1.266 11 N CA 0.652 53.669 53.050 -0.056 0.000 0.889 11 N CB 0.038 38.516 38.487 -0.015 0.000 1.069 11 N HN 0.631 nan 8.380 nan 0.000 0.476 12 N N 0.851 119.417 118.700 -0.223 0.000 2.725 12 N HA -0.220 4.524 4.740 0.006 0.000 0.249 12 N C -1.073 174.042 175.510 -0.659 0.000 1.103 12 N CA 0.673 53.430 53.050 -0.488 0.000 0.707 12 N CB -0.699 37.726 38.487 -0.104 0.000 1.043 12 N HN 0.684 nan 8.380 nan 0.000 0.553 13 E N 0.135 120.048 120.200 -0.478 0.000 2.001 13 E HA 0.258 4.612 4.350 0.006 0.000 0.279 13 E C 0.194 176.618 176.600 -0.294 0.000 1.045 13 E CA -0.325 55.920 56.400 -0.258 0.000 0.833 13 E CB -0.248 29.404 29.700 -0.081 0.000 1.077 13 E HN 0.155 nan 8.360 nan 0.000 0.397 14 F N 2.242 122.223 119.950 0.052 0.000 2.749 14 F HA 0.272 4.802 4.527 0.006 0.000 0.300 14 F C 1.069 176.893 175.800 0.041 0.000 1.103 14 F CA -0.144 57.877 58.000 0.036 0.000 1.342 14 F CB 0.125 39.131 39.000 0.010 0.000 1.098 14 F HN 0.125 nan 8.300 nan 0.000 0.586 15 R N 0.091 120.703 120.500 0.187 0.000 2.707 15 R HA 0.450 4.793 4.340 0.006 0.000 0.270 15 R C -0.650 175.713 176.300 0.105 0.000 1.083 15 R CA -0.319 55.859 56.100 0.130 0.000 1.182 15 R CB 1.210 31.582 30.300 0.120 0.000 1.084 15 R HN -0.047 nan 8.270 nan 0.000 0.528 16 V N 0.096 120.056 119.914 0.076 0.000 2.925 16 V HA 0.453 4.577 4.120 0.006 0.000 0.311 16 V C -0.055 176.067 176.094 0.046 0.000 1.104 16 V CA -0.329 62.019 62.300 0.079 0.000 0.954 16 V CB 2.032 33.939 31.823 0.139 0.000 1.022 16 V HN 0.896 nan 8.190 nan 0.000 0.427 17 A N 5.631 128.471 122.820 0.032 0.000 2.238 17 A HA 0.490 4.813 4.320 0.006 0.000 0.208 17 A C 0.388 177.971 177.584 -0.001 0.000 1.177 17 A CA 0.642 52.689 52.037 0.017 0.000 0.804 17 A CB -0.441 18.571 19.000 0.019 0.000 0.823 17 A HN 0.823 nan 8.150 nan 0.000 0.482 18 I N -1.213 119.370 120.570 0.021 0.000 2.918 18 I HA 0.381 4.554 4.170 0.006 0.000 0.301 18 I C -0.361 175.851 176.117 0.158 0.000 1.312 18 I CA -0.412 60.916 61.300 0.047 0.000 1.007 18 I CB 2.392 40.395 38.000 0.006 0.000 1.281 18 I HN 0.165 nan 8.210 nan 0.000 0.440 19 T N 1.463 116.103 114.554 0.143 0.000 2.927 19 T HA 0.565 4.919 4.350 0.006 0.000 0.286 19 T C -2.405 172.451 174.700 0.260 0.000 1.040 19 T CA -1.772 60.431 62.100 0.172 0.000 1.010 19 T CB 1.733 70.618 68.868 0.028 0.000 1.177 19 T HN 0.288 nan 8.240 nan 0.000 0.546 20 P HA -0.021 nan 4.420 nan 0.000 0.216 20 P C 1.668 179.049 177.300 0.135 0.000 1.150 20 P CA 1.542 64.750 63.100 0.181 0.000 0.837 20 P CB -0.347 31.385 31.700 0.053 0.000 0.786 21 A N -0.072 122.813 122.820 0.109 0.000 1.908 21 A HA -0.133 4.190 4.320 0.006 0.000 0.218 21 A C 2.503 180.136 177.584 0.082 0.000 1.181 21 A CA 2.220 54.309 52.037 0.087 0.000 0.627 21 A CB -1.892 17.160 19.000 0.086 0.000 0.818 21 A HN 0.296 nan 8.150 nan 0.000 0.445 22 G N -0.745 108.109 108.800 0.089 0.000 2.402 22 G HA2 -0.051 3.913 3.960 0.006 0.000 0.216 22 G HA3 -0.051 3.913 3.960 0.006 0.000 0.216 22 G C 1.508 176.449 174.900 0.068 0.000 1.162 22 G CA 1.123 46.264 45.100 0.069 0.000 0.777 22 G HN 0.314 nan 8.290 nan 0.000 0.539 23 V N 1.837 121.807 119.914 0.095 0.000 2.252 23 V HA -0.218 3.905 4.120 0.006 0.000 0.249 23 V C 3.369 179.509 176.094 0.076 0.000 1.056 23 V CA 2.218 64.568 62.300 0.084 0.000 1.022 23 V CB -1.108 30.797 31.823 0.137 0.000 0.641 23 V HN 0.479 nan 8.190 nan 0.000 0.445 24 A N -0.676 122.193 122.820 0.082 0.000 1.892 24 A HA -0.279 4.044 4.320 0.006 0.000 0.218 24 A C 2.256 179.873 177.584 0.056 0.000 1.188 24 A CA 2.068 54.144 52.037 0.064 0.000 0.631 24 A CB -0.563 18.473 19.000 0.059 0.000 0.822 24 A HN 0.526 nan 8.150 nan 0.000 0.447 25 E N -0.531 119.702 120.200 0.055 0.000 2.077 25 E HA -0.148 4.206 4.350 0.006 0.000 0.193 25 E C 2.054 178.696 176.600 0.071 0.000 0.989 25 E CA 0.802 57.232 56.400 0.051 0.000 0.800 25 E CB -0.372 29.352 29.700 0.040 0.000 0.746 25 E HN 0.405 nan 8.360 nan 0.000 0.452 26 L N 0.808 122.079 121.223 0.081 0.000 2.012 26 L HA -0.175 4.169 4.340 0.006 0.000 0.210 26 L C 2.413 179.384 176.870 0.168 0.000 1.073 26 L CA 1.812 56.738 54.840 0.142 0.000 0.748 26 L CB -1.611 40.492 42.059 0.074 0.000 0.891 26 L HN 0.134 nan 8.230 nan 0.000 0.431 27 T N -1.252 113.357 114.554 0.092 0.000 2.777 27 T HA -0.190 4.164 4.350 0.006 0.000 0.266 27 T C 2.018 176.735 174.700 0.029 0.000 1.040 27 T CA 1.100 63.235 62.100 0.059 0.000 1.141 27 T CB -0.123 68.773 68.868 0.046 0.000 0.868 27 T HN 0.230 nan 8.240 nan 0.000 0.444 28 R N 1.031 121.550 120.500 0.032 0.000 2.133 28 R HA -0.086 4.257 4.340 0.006 0.000 0.247 28 R C 2.095 178.390 176.300 -0.008 0.000 1.151 28 R CA 1.455 57.563 56.100 0.014 0.000 0.971 28 R CB -0.056 30.257 30.300 0.021 0.000 0.866 28 R HN 0.285 nan 8.270 nan 0.000 0.447 29 R N -1.314 119.185 120.500 -0.002 0.000 2.313 29 R HA 0.086 4.430 4.340 0.006 0.000 0.199 29 R C 0.846 176.995 176.300 -0.251 0.000 0.958 29 R CA 0.549 56.605 56.100 -0.073 0.000 1.047 29 R CB 0.599 30.910 30.300 0.019 0.000 0.955 29 R HN 0.538 nan 8.270 nan 0.000 0.481 30 G N 0.580 109.270 108.800 -0.183 0.000 2.141 30 G HA2 -0.259 3.704 3.960 0.006 0.000 0.231 30 G HA3 -0.259 3.704 3.960 0.006 0.000 0.231 30 G C -0.368 174.384 174.900 -0.245 0.000 0.984 30 G CA -0.201 44.777 45.100 -0.204 0.000 0.660 30 G HN 0.462 nan 8.290 nan 0.000 0.525 31 H N 0.559 119.625 119.070 -0.008 0.000 2.505 31 H HA 0.639 5.199 4.556 0.007 0.000 0.351 31 H C 0.565 175.888 175.328 -0.008 0.000 1.151 31 H CA 0.555 56.597 56.048 -0.010 0.000 1.339 31 H CB 0.866 30.619 29.762 -0.015 0.000 1.483 31 H HN 0.549 nan 8.280 nan 0.000 0.558 32 E N 1.496 121.767 120.200 0.118 0.000 2.191 32 E HA 0.516 4.869 4.350 0.006 0.000 0.278 32 E C -0.987 175.633 176.600 0.033 0.000 0.972 32 E CA -0.901 55.532 56.400 0.056 0.000 0.804 32 E CB 1.188 30.908 29.700 0.034 0.000 1.110 32 E HN 0.430 nan 8.360 nan 0.000 0.394 33 V N 3.457 123.376 119.914 0.009 0.000 2.409 33 V HA 0.485 4.609 4.120 0.006 0.000 0.291 33 V C -0.197 175.863 176.094 -0.058 0.000 1.020 33 V CA -0.557 61.724 62.300 -0.032 0.000 0.848 33 V CB 0.766 32.567 31.823 -0.037 0.000 0.990 33 V HN 0.744 nan 8.190 nan 0.000 0.430 34 L N 6.069 127.245 121.223 -0.079 0.000 2.307 34 L HA 0.703 5.047 4.340 0.006 0.000 0.284 34 L C -0.636 176.150 176.870 -0.140 0.000 1.023 34 L CA -0.472 54.318 54.840 -0.084 0.000 0.810 34 L CB 1.692 43.718 42.059 -0.055 0.000 1.231 34 L HN 0.426 nan 8.230 nan 0.000 0.423 35 I N 2.445 122.925 120.570 -0.150 0.000 2.534 35 I HA 0.207 4.381 4.170 0.006 0.000 0.288 35 I C -0.240 175.811 176.117 -0.110 0.000 1.077 35 I CA -0.511 60.661 61.300 -0.214 0.000 1.051 35 I CB 2.323 40.059 38.000 -0.440 0.000 1.234 35 I HN 0.731 nan 8.210 nan 0.000 0.425 36 Q N 4.359 124.115 119.800 -0.073 0.000 2.286 36 Q HA 0.253 4.596 4.340 0.006 0.000 0.290 36 Q C 0.047 176.057 176.000 0.017 0.000 1.049 36 Q CA -0.207 55.593 55.803 -0.005 0.000 0.923 36 Q CB 1.028 29.782 28.738 0.028 0.000 1.183 36 Q HN 0.755 nan 8.270 nan 0.000 0.383 37 A N 3.393 126.237 122.820 0.041 0.000 2.520 37 A HA 0.433 4.757 4.320 0.006 0.000 0.245 37 A C 1.159 178.794 177.584 0.085 0.000 1.072 37 A CA 0.506 52.584 52.037 0.069 0.000 0.761 37 A CB -0.349 18.688 19.000 0.061 0.000 1.004 37 A HN 1.385 nan 8.150 nan 0.000 0.499 38 G N 0.707 109.579 108.800 0.119 0.000 2.179 38 G HA2 -0.032 3.932 3.960 0.006 0.000 0.260 38 G HA3 -0.032 3.932 3.960 0.006 0.000 0.260 38 G C 1.116 176.100 174.900 0.141 0.000 0.977 38 G CA 1.016 46.188 45.100 0.121 0.000 0.641 38 G HN 1.972 nan 8.290 nan 0.000 0.533 39 A N 0.094 123.006 122.820 0.155 0.000 2.019 39 A HA 0.394 4.718 4.320 0.006 0.000 0.219 39 A C 2.443 180.158 177.584 0.218 0.000 1.164 39 A CA 2.238 54.362 52.037 0.144 0.000 0.644 39 A CB -0.422 18.613 19.000 0.059 0.000 0.805 39 A HN 1.609 nan 8.150 nan 0.000 0.449 40 G N -1.398 107.606 108.800 0.341 0.000 3.189 40 G HA2 0.226 4.189 3.960 0.006 0.000 0.225 40 G HA3 0.226 4.189 3.960 0.006 0.000 0.225 40 G C 1.001 175.976 174.900 0.126 0.000 1.159 40 G CA 0.471 45.736 45.100 0.275 0.000 0.763 40 G HN 0.561 nan 8.290 nan 0.000 0.549 41 E N 0.406 120.686 120.200 0.134 0.000 2.072 41 E HA -0.022 4.332 4.350 0.006 0.000 0.191 41 E C 2.682 179.345 176.600 0.105 0.000 0.985 41 E CA 0.897 57.354 56.400 0.096 0.000 0.801 41 E CB -0.155 29.601 29.700 0.093 0.000 0.750 41 E HN 0.323 nan 8.360 nan 0.000 0.452 42 G N -0.002 108.907 108.800 0.182 0.000 2.503 42 G HA2 -0.278 3.685 3.960 0.006 0.000 0.221 42 G HA3 -0.278 3.685 3.960 0.006 0.000 0.221 42 G C 1.456 176.425 174.900 0.116 0.000 1.131 42 G CA 1.195 46.456 45.100 0.268 0.000 0.756 42 G HN 0.195 nan 8.290 nan 0.000 0.572 43 S N 0.060 115.820 115.700 0.099 0.000 2.597 43 S HA 0.501 4.975 4.470 0.006 0.000 0.224 43 S C 1.279 175.903 174.600 0.040 0.000 0.955 43 S CA 0.642 58.877 58.200 0.058 0.000 0.933 43 S CB 0.296 63.513 63.200 0.029 0.000 0.788 43 S HN 1.397 nan 8.310 nan 0.000 0.488 44 A N 0.948 123.778 122.820 0.017 0.000 2.905 44 A HA -0.190 4.133 4.320 0.006 0.000 0.260 44 A C 0.129 177.696 177.584 -0.029 0.000 1.398 44 A CA 0.538 52.573 52.037 -0.002 0.000 0.840 44 A CB -2.381 16.620 19.000 0.001 0.000 1.059 44 A HN 0.531 nan 8.150 nan 0.000 0.647 45 I N 1.899 122.426 120.570 -0.072 0.000 2.328 45 I HA 0.340 4.513 4.170 0.006 0.000 0.287 45 I C 1.084 177.063 176.117 -0.231 0.000 1.012 45 I CA 0.171 61.336 61.300 -0.226 0.000 1.195 45 I CB 1.586 39.330 38.000 -0.426 0.000 1.350 45 I HN 0.484 nan 8.210 nan 0.000 0.464 46 T N 0.219 114.662 114.554 -0.185 0.000 2.868 46 T HA 0.108 4.461 4.350 0.006 0.000 0.292 46 T C 0.884 175.545 174.700 -0.065 0.000 1.028 46 T CA -0.634 61.417 62.100 -0.083 0.000 1.059 46 T CB 1.193 70.034 68.868 -0.046 0.000 0.991 46 T HN 0.446 nan 8.240 nan 0.000 0.531 47 D N 1.450 121.894 120.400 0.073 0.000 2.158 47 D HA -0.131 4.512 4.640 0.006 0.000 0.197 47 D C 2.305 178.681 176.300 0.127 0.000 0.995 47 D CA 1.817 55.919 54.000 0.170 0.000 0.846 47 D CB -0.747 40.132 40.800 0.131 0.000 0.941 47 D HN 0.782 nan 8.370 nan 0.000 0.456 48 A N 1.173 124.025 122.820 0.053 0.000 1.902 48 A HA -0.194 4.129 4.320 0.006 0.000 0.217 48 A C 1.830 179.428 177.584 0.023 0.000 1.181 48 A CA 1.714 53.774 52.037 0.038 0.000 0.623 48 A CB -0.372 18.639 19.000 0.017 0.000 0.818 48 A HN 0.070 nan 8.150 nan 0.000 0.443 49 D N -0.781 119.591 120.400 -0.045 0.000 2.149 49 D HA -0.142 4.502 4.640 0.006 0.000 0.198 49 D C 1.592 177.875 176.300 -0.028 0.000 0.990 49 D CA 1.141 55.086 54.000 -0.091 0.000 0.839 49 D CB -0.379 40.290 40.800 -0.218 0.000 0.948 49 D HN 0.430 nan 8.370 nan 0.000 0.460 50 F N 1.637 121.602 119.950 0.024 0.000 2.113 50 F HA -0.068 4.463 4.527 0.007 0.000 0.297 50 F C 2.324 178.136 175.800 0.020 0.000 1.103 50 F CA 0.619 58.632 58.000 0.021 0.000 1.248 50 F CB -0.451 38.560 39.000 0.018 0.000 0.999 50 F HN -0.194 nan 8.300 nan 0.000 0.475 51 K N 0.283 120.815 120.400 0.219 0.000 2.000 51 K HA -0.243 4.080 4.320 0.006 0.000 0.218 51 K C 2.230 178.887 176.600 0.094 0.000 1.053 51 K CA 1.671 58.032 56.287 0.123 0.000 0.946 51 K CB -1.034 31.520 32.500 0.090 0.000 0.723 51 K HN 0.236 nan 8.250 nan 0.000 0.446 52 A N 0.924 123.790 122.820 0.076 0.000 2.084 52 A HA -0.163 4.161 4.320 0.006 0.000 0.221 52 A C 2.138 179.759 177.584 0.061 0.000 1.161 52 A CA 2.134 54.204 52.037 0.054 0.000 0.653 52 A CB -0.434 18.587 19.000 0.036 0.000 0.802 52 A HN 0.432 nan 8.150 nan 0.000 0.457 53 A N -2.451 120.422 122.820 0.089 0.000 2.195 53 A HA 0.444 4.767 4.320 0.006 0.000 0.210 53 A C 1.621 179.253 177.584 0.080 0.000 1.165 53 A CA 1.191 53.283 52.037 0.091 0.000 0.806 53 A CB -0.391 18.686 19.000 0.128 0.000 0.847 53 A HN 1.833 nan 8.150 nan 0.000 0.482 54 G N -2.202 106.645 108.800 0.077 0.000 2.148 54 G HA2 0.251 4.214 3.960 0.006 0.000 0.157 54 G HA3 0.251 4.214 3.960 0.006 0.000 0.157 54 G C 0.193 175.123 174.900 0.050 0.000 1.012 54 G CA 0.014 45.147 45.100 0.056 0.000 0.677 54 G HN 1.351 nan 8.290 nan 0.000 0.506 55 A N -0.008 122.849 122.820 0.062 0.000 2.316 55 A HA 0.760 5.083 4.320 0.006 0.000 0.284 55 A C 0.368 177.965 177.584 0.022 0.000 1.115 55 A CA -0.190 51.861 52.037 0.024 0.000 0.812 55 A CB 0.519 19.516 19.000 -0.005 0.000 1.064 55 A HN 0.434 nan 8.150 nan 0.000 0.489 56 Q N 1.442 121.241 119.800 -0.001 0.000 2.322 56 Q HA 0.436 4.779 4.340 0.006 0.000 0.256 56 Q C -0.978 175.018 176.000 -0.008 0.000 0.960 56 Q CA -0.065 55.740 55.803 0.004 0.000 0.934 56 Q CB 1.208 29.947 28.738 0.003 0.000 1.200 56 Q HN 0.646 nan 8.270 nan 0.000 0.435 57 L N 2.587 123.818 121.223 0.013 0.000 2.397 57 L HA 0.393 4.737 4.340 0.006 0.000 0.271 57 L C -0.302 176.575 176.870 0.013 0.000 1.148 57 L CA -0.591 54.257 54.840 0.014 0.000 0.825 57 L CB 0.752 42.838 42.059 0.044 0.000 1.117 57 L HN 0.325 nan 8.230 nan 0.000 0.456 58 V N 1.421 121.340 119.914 0.010 0.000 2.656 58 V HA 0.324 4.447 4.120 0.006 0.000 0.307 58 V C 0.906 177.017 176.094 0.028 0.000 1.051 58 V CA -0.313 61.998 62.300 0.018 0.000 0.893 58 V CB 1.677 33.508 31.823 0.014 0.000 0.999 58 V HN 0.928 nan 8.190 nan 0.000 0.426 59 G N 2.659 111.478 108.800 0.032 0.000 2.408 59 G HA2 0.021 3.985 3.960 0.006 0.000 0.217 59 G HA3 0.021 3.985 3.960 0.006 0.000 0.217 59 G C 0.639 175.563 174.900 0.040 0.000 1.150 59 G CA 1.260 46.381 45.100 0.035 0.000 0.776 59 G HN 0.785 nan 8.290 nan 0.000 0.542 60 T N -4.242 110.339 114.554 0.045 0.000 2.916 60 T HA 0.681 5.034 4.350 0.006 0.000 0.292 60 T C 1.275 176.025 174.700 0.083 0.000 1.055 60 T CA 0.237 62.370 62.100 0.054 0.000 1.009 60 T CB 1.972 70.867 68.868 0.045 0.000 1.118 60 T HN 0.233 nan 8.240 nan 0.000 0.497 61 A N 1.264 124.146 122.820 0.103 0.000 1.883 61 A HA -0.099 4.224 4.320 0.006 0.000 0.217 61 A C 1.968 179.713 177.584 0.267 0.000 1.186 61 A CA 1.944 54.097 52.037 0.194 0.000 0.624 61 A CB -1.167 17.932 19.000 0.165 0.000 0.822 61 A HN 0.939 nan 8.150 nan 0.000 0.444 62 D N -0.964 119.520 120.400 0.139 0.000 2.158 62 D HA -0.201 4.442 4.640 0.006 0.000 0.197 62 D C 2.002 178.399 176.300 0.161 0.000 0.995 62 D CA 1.685 55.756 54.000 0.119 0.000 0.846 62 D CB -0.281 40.544 40.800 0.042 0.000 0.941 62 D HN 0.703 nan 8.370 nan 0.000 0.456 63 Q N 0.214 120.088 119.800 0.123 0.000 2.297 63 Q HA -0.069 4.275 4.340 0.006 0.000 0.204 63 Q C 2.116 178.170 176.000 0.091 0.000 0.962 63 Q CA 0.385 56.244 55.803 0.093 0.000 0.879 63 Q CB 0.405 29.179 28.738 0.060 0.000 0.947 63 Q HN 0.103 nan 8.270 nan 0.000 0.462 64 V N -0.662 119.319 119.914 0.112 0.000 2.323 64 V HA -0.224 3.899 4.120 0.006 0.000 0.244 64 V C 1.540 177.640 176.094 0.010 0.000 1.041 64 V CA 1.655 63.969 62.300 0.024 0.000 1.025 64 V CB -0.690 31.109 31.823 -0.039 0.000 0.656 64 V HN 0.468 nan 8.190 nan 0.000 0.451 65 W N 0.680 121.977 121.300 -0.005 0.000 2.354 65 W HA 0.187 4.851 4.660 0.006 0.000 0.315 65 W C 1.628 178.148 176.519 0.002 0.000 1.206 65 W CA 0.920 58.264 57.345 -0.002 0.000 1.290 65 W CB -0.715 28.746 29.460 0.001 0.000 1.152 65 W HN 0.138 nan 8.180 nan 0.000 0.489 66 A N 0.771 123.736 122.820 0.242 0.000 2.407 66 A HA 0.354 4.677 4.320 0.006 0.000 0.248 66 A C 0.397 178.033 177.584 0.087 0.000 1.082 66 A CA 0.741 52.859 52.037 0.134 0.000 0.785 66 A CB 0.085 19.148 19.000 0.105 0.000 1.020 66 A HN 0.418 nan 8.150 nan 0.000 0.489 67 D N -1.146 119.290 120.400 0.060 0.000 2.476 67 D HA -0.150 4.494 4.640 0.006 0.000 0.227 67 D C 0.503 176.814 176.300 0.018 0.000 1.160 67 D CA 1.985 56.007 54.000 0.036 0.000 1.763 67 D CB -1.546 39.272 40.800 0.030 0.000 1.373 67 D HN 1.232 nan 8.370 nan 0.000 0.624 68 A N 0.973 123.792 122.820 -0.003 0.000 2.404 68 A HA 0.332 4.656 4.320 0.006 0.000 0.273 68 A C 0.861 178.429 177.584 -0.027 0.000 1.144 68 A CA 0.399 52.413 52.037 -0.038 0.000 0.806 68 A CB 0.338 19.273 19.000 -0.107 0.000 1.080 68 A HN 0.221 nan 8.150 nan 0.000 0.509 69 D N 1.227 121.618 120.400 -0.015 0.000 2.162 69 D HA -0.036 4.608 4.640 0.006 0.000 0.203 69 D C 0.198 176.479 176.300 -0.031 0.000 0.967 69 D CA 1.124 55.122 54.000 -0.003 0.000 0.840 69 D CB 0.082 40.896 40.800 0.023 0.000 0.972 69 D HN 0.395 nan 8.370 nan 0.000 0.482 70 L N 1.304 122.495 121.223 -0.055 0.000 2.316 70 L HA 0.373 4.716 4.340 0.006 0.000 0.280 70 L C -1.307 175.496 176.870 -0.111 0.000 1.006 70 L CA -0.833 53.964 54.840 -0.072 0.000 0.836 70 L CB 1.507 43.528 42.059 -0.063 0.000 1.221 70 L HN -0.225 nan 8.230 nan 0.000 0.418 71 L N 5.883 127.014 121.223 -0.152 0.000 2.255 71 L HA 0.498 4.842 4.340 0.006 0.000 0.289 71 L C -0.993 175.762 176.870 -0.192 0.000 1.046 71 L CA 0.042 54.725 54.840 -0.261 0.000 0.816 71 L CB 0.810 42.603 42.059 -0.442 0.000 1.197 71 L HN 0.573 nan 8.230 nan 0.000 0.427 72 L N 6.103 127.227 121.223 -0.165 0.000 2.264 72 L HA 0.487 4.830 4.340 0.006 0.000 0.289 72 L C 0.017 176.798 176.870 -0.148 0.000 1.044 72 L CA -0.331 54.451 54.840 -0.097 0.000 0.807 72 L CB 1.026 43.069 42.059 -0.028 0.000 1.192 72 L HN 0.649 nan 8.230 nan 0.000 0.425 73 K N 1.578 121.878 120.400 -0.167 0.000 2.372 73 K HA 0.542 4.865 4.320 0.006 0.000 0.251 73 K C 0.082 176.655 176.600 -0.046 0.000 1.055 73 K CA -0.837 55.382 56.287 -0.113 0.000 0.879 73 K CB 2.485 34.917 32.500 -0.114 0.000 1.384 73 K HN 0.186 nan 8.250 nan 0.000 0.465 74 V N 0.078 120.026 119.914 0.056 0.000 2.721 74 V HA 0.106 4.229 4.120 0.006 0.000 0.236 74 V C 0.415 176.669 176.094 0.266 0.000 1.116 74 V CA 0.722 63.146 62.300 0.207 0.000 1.148 74 V CB 0.059 32.001 31.823 0.199 0.000 0.886 74 V HN 0.512 nan 8.190 nan 0.000 0.490 75 K N 1.491 121.998 120.400 0.178 0.000 2.177 75 K HA 0.337 4.661 4.320 0.006 0.000 0.238 75 K C -0.018 176.660 176.600 0.130 0.000 1.015 75 K CA -0.504 55.894 56.287 0.185 0.000 0.922 75 K CB 0.850 33.433 32.500 0.138 0.000 1.127 75 K HN 0.382 nan 8.250 nan 0.000 0.469 76 E N 1.440 121.728 120.200 0.147 0.000 2.373 76 E HA 0.209 4.562 4.350 0.006 0.000 0.263 76 E C -2.456 174.236 176.600 0.153 0.000 1.073 76 E CA -1.951 54.528 56.400 0.131 0.000 0.894 76 E CB -0.318 29.470 29.700 0.146 0.000 1.008 76 E HN 0.111 nan 8.360 nan 0.000 0.420 77 P HA 0.077 nan 4.420 nan 0.000 0.262 77 P C -0.302 177.075 177.300 0.128 0.000 1.182 77 P CA 0.316 63.553 63.100 0.228 0.000 0.761 77 P CB 0.286 32.181 31.700 0.325 0.000 0.795 78 I N 2.247 122.793 120.570 -0.039 0.000 2.797 78 I HA 0.318 4.491 4.170 0.006 0.000 0.310 78 I C 1.558 177.305 176.117 -0.616 0.000 0.990 78 I CA -0.451 60.725 61.300 -0.206 0.000 1.228 78 I CB 1.607 39.533 38.000 -0.123 0.000 1.406 78 I HN 0.397 nan 8.210 nan 0.000 0.534 79 A N 4.479 126.838 122.820 -0.768 0.000 1.896 79 A HA -0.289 4.035 4.320 0.006 0.000 0.220 79 A C 2.135 179.316 177.584 -0.672 0.000 1.206 79 A CA 2.378 53.772 52.037 -1.072 0.000 0.647 79 A CB -1.415 17.294 19.000 -0.486 0.000 0.828 79 A HN 0.953 nan 8.150 nan 0.000 0.455 80 A N -0.982 121.608 122.820 -0.384 0.000 2.194 80 A HA -0.134 4.190 4.320 0.006 0.000 0.220 80 A C 1.687 179.097 177.584 -0.290 0.000 1.162 80 A CA 1.743 53.623 52.037 -0.261 0.000 0.674 80 A CB -0.458 18.433 19.000 -0.182 0.000 0.789 80 A HN 0.724 nan 8.150 nan 0.000 0.470 81 E N -2.232 117.749 120.200 -0.366 0.000 2.511 81 E HA 0.059 4.412 4.350 0.006 0.000 0.209 81 E C 0.870 177.289 176.600 -0.300 0.000 0.986 81 E CA -0.241 55.900 56.400 -0.432 0.000 0.974 81 E CB 0.031 29.461 29.700 -0.450 0.000 1.030 81 E HN 0.623 nan 8.360 nan 0.000 0.490 82 Y N 0.909 121.082 120.300 -0.211 0.000 2.193 82 Y HA -0.152 4.401 4.550 0.005 0.000 0.285 82 Y C 2.498 178.304 175.900 -0.156 0.000 1.166 82 Y CA 1.418 59.430 58.100 -0.146 0.000 1.181 82 Y CB -1.135 37.272 38.460 -0.088 0.000 0.976 82 Y HN 0.120 nan 8.280 nan 0.000 0.520 83 G N -0.747 108.041 108.800 -0.020 0.000 2.509 83 G HA2 -0.190 3.773 3.960 0.006 0.000 0.218 83 G HA3 -0.190 3.773 3.960 0.006 0.000 0.218 83 G C 1.782 176.614 174.900 -0.113 0.000 1.124 83 G CA 0.282 45.346 45.100 -0.060 0.000 0.776 83 G HN 0.328 nan 8.290 nan 0.000 0.547 84 R N -1.075 119.272 120.500 -0.256 0.000 2.276 84 R HA 0.190 4.533 4.340 0.006 0.000 0.196 84 R C -0.020 176.265 176.300 -0.025 0.000 0.961 84 R CA -0.490 55.427 56.100 -0.306 0.000 1.024 84 R CB -0.007 29.712 30.300 -0.968 0.000 0.940 84 R HN 0.146 nan 8.270 nan 0.000 0.480 85 L N 2.116 123.342 121.223 0.005 0.000 2.513 85 L HA 0.036 4.379 4.340 0.006 0.000 0.272 85 L C 0.446 177.382 176.870 0.111 0.000 1.187 85 L CA 1.025 55.950 54.840 0.142 0.000 0.895 85 L CB 0.069 42.180 42.059 0.085 0.000 1.147 85 L HN 0.058 nan 8.230 nan 0.000 0.483 86 R N 1.989 122.568 120.500 0.132 0.000 2.832 86 R HA 0.224 4.567 4.340 0.006 0.000 0.271 86 R C 1.008 177.350 176.300 0.069 0.000 0.996 86 R CA -0.852 55.312 56.100 0.106 0.000 0.977 86 R CB 1.527 31.898 30.300 0.118 0.000 1.168 86 R HN 0.592 nan 8.270 nan 0.000 0.482 87 H N 1.122 120.200 119.070 0.015 0.000 2.363 87 H HA 0.005 4.563 4.556 0.004 0.000 0.301 87 H C 0.633 175.959 175.328 -0.002 0.000 1.074 87 H CA 1.653 57.696 56.048 -0.009 0.000 1.354 87 H CB 0.437 30.190 29.762 -0.015 0.000 1.397 87 H HN 0.738 nan 8.280 nan 0.000 0.516 88 G N 0.889 109.697 108.800 0.013 0.000 4.084 88 G HA2 0.199 4.162 3.960 0.006 0.000 0.293 88 G HA3 0.199 4.162 3.960 0.006 0.000 0.293 88 G C -0.367 174.524 174.900 -0.015 0.000 1.303 88 G CA -0.354 44.746 45.100 0.001 0.000 1.289 88 G HN 0.476 nan 8.290 nan 0.000 0.609 89 Q N 0.521 120.271 119.800 -0.083 0.000 2.331 89 Q HA 0.548 4.891 4.340 0.006 0.000 0.272 89 Q C -1.288 174.639 176.000 -0.123 0.000 1.062 89 Q CA -0.891 54.877 55.803 -0.059 0.000 0.806 89 Q CB 1.848 30.579 28.738 -0.012 0.000 1.312 89 Q HN 0.152 nan 8.270 nan 0.000 0.431 90 I N 3.848 124.350 120.570 -0.114 0.000 2.325 90 I HA 0.255 4.428 4.170 0.006 0.000 0.291 90 I C -0.668 175.379 176.117 -0.117 0.000 1.019 90 I CA -0.751 60.456 61.300 -0.155 0.000 1.302 90 I CB 1.120 39.043 38.000 -0.128 0.000 1.401 90 I HN 0.535 nan 8.210 nan 0.000 0.485 91 L N 7.966 129.120 121.223 -0.114 0.000 2.296 91 L HA 0.546 4.889 4.340 0.006 0.000 0.286 91 L C -1.399 175.460 176.870 -0.018 0.000 1.023 91 L CA -0.095 54.695 54.840 -0.084 0.000 0.812 91 L CB 1.057 43.077 42.059 -0.064 0.000 1.223 91 L HN 0.385 nan 8.230 nan 0.000 0.421 92 F N 4.952 124.735 119.950 -0.277 0.000 2.577 92 F HA 0.720 5.251 4.527 0.007 0.000 0.344 92 F C -0.338 175.028 175.800 -0.724 0.000 1.145 92 F CA -0.187 57.588 58.000 -0.376 0.000 0.996 92 F CB 1.300 40.188 39.000 -0.187 0.000 1.248 92 F HN 0.627 nan 8.300 nan 0.000 0.447 93 T N 4.212 118.069 114.554 -1.161 0.000 2.658 93 T HA 0.451 4.805 4.350 0.006 0.000 0.305 93 T C -1.491 172.446 174.700 -1.271 0.000 1.551 93 T CA -0.472 60.740 62.100 -1.480 0.000 0.985 93 T CB 0.369 68.917 68.868 -0.532 0.000 1.731 93 T HN 0.110 nan 8.240 nan 0.000 0.486 94 F N 2.230 121.858 119.950 -0.537 0.000 2.467 94 F HA 0.420 4.951 4.527 0.007 0.000 0.362 94 F C 1.232 176.863 175.800 -0.282 0.000 1.090 94 F CA -0.160 57.660 58.000 -0.300 0.000 1.202 94 F CB 0.731 39.698 39.000 -0.055 0.000 1.113 94 F HN 0.350 nan 8.300 nan 0.000 0.541 95 L N 1.350 122.469 121.223 -0.174 0.000 2.519 95 L HA 0.144 4.487 4.340 0.006 0.000 0.194 95 L C 0.142 177.014 176.870 0.003 0.000 1.072 95 L CA -0.132 54.664 54.840 -0.073 0.000 0.845 95 L CB -0.232 41.787 42.059 -0.068 0.000 1.138 95 L HN 0.658 nan 8.230 nan 0.000 0.487 96 H N -0.569 118.554 119.070 0.088 0.000 2.756 96 H HA -0.155 4.404 4.556 0.006 0.000 0.315 96 H C 1.170 176.521 175.328 0.039 0.000 1.210 96 H CA 0.060 56.143 56.048 0.058 0.000 1.150 96 H CB -1.781 28.007 29.762 0.043 0.000 1.463 96 H HN 0.209 nan 8.280 nan 0.000 0.427 97 L N -0.694 120.585 121.223 0.093 0.000 2.083 97 L HA -0.183 4.161 4.340 0.006 0.000 0.209 97 L C 2.690 179.594 176.870 0.056 0.000 1.083 97 L CA 1.328 56.203 54.840 0.059 0.000 0.752 97 L CB -0.467 41.607 42.059 0.024 0.000 0.899 97 L HN 0.662 nan 8.230 nan 0.000 0.433 98 A N -0.176 122.680 122.820 0.060 0.000 2.186 98 A HA -0.085 4.239 4.320 0.006 0.000 0.219 98 A C 2.161 179.773 177.584 0.045 0.000 1.159 98 A CA 1.691 53.757 52.037 0.048 0.000 0.680 98 A CB -0.439 18.590 19.000 0.048 0.000 0.787 98 A HN 0.446 nan 8.150 nan 0.000 0.467 99 A N -1.920 120.935 122.820 0.059 0.000 2.343 99 A HA 0.494 4.818 4.320 0.006 0.000 0.223 99 A C 0.929 178.538 177.584 0.042 0.000 1.214 99 A CA 0.749 52.811 52.037 0.043 0.000 0.900 99 A CB 0.129 19.149 19.000 0.033 0.000 0.942 99 A HN 0.494 nan 8.150 nan 0.000 0.507 100 S N -0.782 114.948 115.700 0.051 0.000 2.496 100 S HA 0.483 4.957 4.470 0.006 0.000 0.221 100 S C 1.160 175.779 174.600 0.031 0.000 1.260 100 S CA 0.436 58.666 58.200 0.049 0.000 1.181 100 S CB 0.501 63.747 63.200 0.075 0.000 1.136 100 S HN 0.666 nan 8.310 nan 0.000 0.467 101 R N 2.429 122.940 120.500 0.019 0.000 2.091 101 R HA 0.038 4.382 4.340 0.006 0.000 0.238 101 R C 2.446 178.736 176.300 -0.017 0.000 1.136 101 R CA 2.380 58.480 56.100 0.000 0.000 0.959 101 R CB -1.651 28.649 30.300 -0.001 0.000 0.856 101 R HN 0.978 nan 8.270 nan 0.000 0.437 102 A N -0.039 122.784 122.820 0.005 0.000 1.883 102 A HA -0.182 4.142 4.320 0.006 0.000 0.217 102 A C 2.700 180.219 177.584 -0.108 0.000 1.186 102 A CA 1.693 53.728 52.037 -0.004 0.000 0.624 102 A CB -1.353 17.712 19.000 0.108 0.000 0.822 102 A HN 0.827 nan 8.150 nan 0.000 0.444 103 C N -1.085 118.212 119.300 -0.004 0.000 2.453 103 C HA -0.078 4.386 4.460 0.006 0.000 0.277 103 C C 2.948 177.860 174.990 -0.130 0.000 1.262 103 C CA 2.010 61.002 59.018 -0.044 0.000 1.718 103 C CB -1.548 26.255 27.740 0.105 0.000 2.031 103 C HN 0.617 nan 8.230 nan 0.000 0.480 104 T N 0.851 115.365 114.554 -0.066 0.000 2.635 104 T HA -0.179 4.174 4.350 0.006 0.000 0.267 104 T C 1.370 176.006 174.700 -0.107 0.000 1.040 104 T CA 2.165 64.226 62.100 -0.066 0.000 1.156 104 T CB -0.545 68.303 68.868 -0.033 0.000 0.863 104 T HN 0.593 nan 8.240 nan 0.000 0.430 105 D N 1.260 121.588 120.400 -0.120 0.000 2.123 105 D HA -0.055 4.589 4.640 0.006 0.000 0.196 105 D C 2.402 178.582 176.300 -0.200 0.000 0.992 105 D CA 1.321 55.242 54.000 -0.132 0.000 0.833 105 D CB -0.479 40.258 40.800 -0.104 0.000 0.954 105 D HN 0.417 nan 8.370 nan 0.000 0.455 106 A N 0.761 123.365 122.820 -0.360 0.000 1.940 106 A HA -0.140 4.183 4.320 0.006 0.000 0.219 106 A C 2.428 179.852 177.584 -0.266 0.000 1.176 106 A CA 0.939 52.687 52.037 -0.481 0.000 0.631 106 A CB -0.689 17.585 19.000 -1.209 0.000 0.814 106 A HN 0.208 nan 8.150 nan 0.000 0.446 107 L N -0.931 120.173 121.223 -0.198 0.000 2.072 107 L HA -0.124 4.219 4.340 0.006 0.000 0.205 107 L C 2.559 179.372 176.870 -0.094 0.000 1.079 107 L CA 0.881 55.656 54.840 -0.109 0.000 0.752 107 L CB -0.515 41.497 42.059 -0.078 0.000 0.906 107 L HN 0.367 nan 8.230 nan 0.000 0.436 108 L N -0.431 120.734 121.223 -0.095 0.000 2.027 108 L HA -0.214 4.130 4.340 0.006 0.000 0.206 108 L C 2.251 179.081 176.870 -0.067 0.000 1.074 108 L CA 1.110 55.905 54.840 -0.076 0.000 0.745 108 L CB -0.637 41.383 42.059 -0.064 0.000 0.898 108 L HN 0.280 nan 8.230 nan 0.000 0.433 109 D N -0.364 119.990 120.400 -0.077 0.000 2.178 109 D HA -0.148 4.496 4.640 0.006 0.000 0.201 109 D C 2.317 178.593 176.300 -0.039 0.000 0.980 109 D CA 1.705 55.670 54.000 -0.059 0.000 0.842 109 D CB -0.076 40.681 40.800 -0.071 0.000 0.948 109 D HN 0.355 nan 8.370 nan 0.000 0.472 110 S N -0.910 114.763 115.700 -0.044 0.000 2.527 110 S HA 0.207 4.680 4.470 0.006 0.000 0.222 110 S C 1.833 176.443 174.600 0.017 0.000 0.985 110 S CA 0.797 58.991 58.200 -0.010 0.000 0.921 110 S CB 0.258 63.452 63.200 -0.010 0.000 0.772 110 S HN 0.308 nan 8.310 nan 0.000 0.529 111 G N 0.867 109.658 108.800 -0.016 0.000 2.162 111 G HA2 -0.297 3.667 3.960 0.006 0.000 0.260 111 G HA3 -0.297 3.667 3.960 0.006 0.000 0.260 111 G C 0.253 175.040 174.900 -0.187 0.000 0.976 111 G CA 0.544 45.626 45.100 -0.031 0.000 0.655 111 G HN 0.854 nan 8.290 nan 0.000 0.533 112 T N 0.414 114.890 114.554 -0.131 0.000 2.906 112 T HA 0.429 4.783 4.350 0.006 0.000 0.320 112 T C 0.923 175.507 174.700 -0.195 0.000 1.088 112 T CA 1.403 63.410 62.100 -0.156 0.000 1.120 112 T CB 0.653 69.484 68.868 -0.061 0.000 1.000 112 T HN 1.116 nan 8.240 nan 0.000 0.550 113 T N 2.056 116.466 114.554 -0.240 0.000 2.749 113 T HA 0.568 4.922 4.350 0.006 0.000 0.287 113 T C -0.359 174.173 174.700 -0.280 0.000 0.970 113 T CA -0.573 61.337 62.100 -0.317 0.000 0.980 113 T CB 0.353 68.857 68.868 -0.607 0.000 0.924 113 T HN 0.715 nan 8.240 nan 0.000 0.456 114 S N 4.947 120.517 115.700 -0.215 0.000 2.521 114 S HA 0.762 5.235 4.470 0.006 0.000 0.295 114 S C -0.801 173.732 174.600 -0.113 0.000 1.098 114 S CA -0.906 57.210 58.200 -0.139 0.000 0.999 114 S CB 0.927 64.073 63.200 -0.090 0.000 1.034 114 S HN 0.744 nan 8.310 nan 0.000 0.483 115 I N 2.381 122.918 120.570 -0.056 0.000 2.436 115 I HA 0.590 4.763 4.170 0.006 0.000 0.289 115 I C 0.137 176.317 176.117 0.105 0.000 1.010 115 I CA -1.005 60.306 61.300 0.017 0.000 1.098 115 I CB 1.924 39.876 38.000 -0.079 0.000 1.266 115 I HN 0.882 nan 8.210 nan 0.000 0.434 116 A N 4.970 127.809 122.820 0.032 0.000 2.320 116 A HA 0.370 4.694 4.320 0.006 0.000 0.287 116 A C 0.362 177.945 177.584 -0.002 0.000 1.181 116 A CA -0.198 51.805 52.037 -0.056 0.000 0.831 116 A CB 0.100 19.076 19.000 -0.040 0.000 1.102 116 A HN 0.692 nan 8.150 nan 0.000 0.513 117 Y N 1.488 121.600 120.300 -0.314 0.000 2.151 117 Y HA -0.220 4.333 4.550 0.005 0.000 0.284 117 Y C 2.502 178.295 175.900 -0.177 0.000 1.166 117 Y CA 2.094 59.894 58.100 -0.501 0.000 1.163 117 Y CB -0.163 37.530 38.460 -1.279 0.000 0.974 117 Y HN 0.844 nan 8.280 nan 0.000 0.511 118 E N -0.229 120.068 120.200 0.161 0.000 2.481 118 E HA -0.059 4.295 4.350 0.006 0.000 0.195 118 E C 0.975 177.642 176.600 0.111 0.000 1.047 118 E CA 1.378 57.911 56.400 0.222 0.000 0.867 118 E CB -0.659 29.184 29.700 0.237 0.000 0.858 118 E HN 0.542 nan 8.360 nan 0.000 0.513 119 T N -2.001 112.594 114.554 0.068 0.000 3.040 119 T HA 0.258 4.612 4.350 0.006 0.000 0.266 119 T C 0.600 175.321 174.700 0.036 0.000 1.005 119 T CA -0.381 61.750 62.100 0.051 0.000 0.906 119 T CB 0.085 68.977 68.868 0.040 0.000 1.082 119 T HN -0.069 nan 8.240 nan 0.000 0.531 120 V N 2.521 122.448 119.914 0.022 0.000 2.458 120 V HA 0.261 4.384 4.120 0.006 0.000 0.287 120 V C 0.026 176.116 176.094 -0.007 0.000 1.009 120 V CA 0.191 62.477 62.300 -0.023 0.000 1.091 120 V CB 0.305 32.048 31.823 -0.134 0.000 0.960 120 V HN 0.583 nan 8.190 nan 0.000 0.476 121 Q N 3.642 123.453 119.800 0.019 0.000 2.285 121 Q HA 0.453 4.796 4.340 0.006 0.000 0.269 121 Q C -0.193 175.839 176.000 0.053 0.000 1.030 121 Q CA -0.618 55.207 55.803 0.038 0.000 0.788 121 Q CB 2.070 30.832 28.738 0.039 0.000 1.266 121 Q HN 0.874 nan 8.270 nan 0.000 0.438 122 T N -0.032 114.559 114.554 0.063 0.000 2.849 122 T HA 0.456 4.810 4.350 0.006 0.000 0.284 122 T C 1.305 176.037 174.700 0.052 0.000 1.004 122 T CA -0.024 62.118 62.100 0.070 0.000 1.021 122 T CB 1.248 70.164 68.868 0.080 0.000 1.013 122 T HN 0.676 nan 8.240 nan 0.000 0.527 123 A N 1.387 124.236 122.820 0.048 0.000 1.948 123 A HA -0.154 4.169 4.320 0.006 0.000 0.220 123 A C 1.876 179.480 177.584 0.032 0.000 1.177 123 A CA 1.917 53.976 52.037 0.037 0.000 0.636 123 A CB -1.127 17.892 19.000 0.033 0.000 0.815 123 A HN 0.987 nan 8.150 nan 0.000 0.449 124 D N -2.137 118.283 120.400 0.033 0.000 2.363 124 D HA 0.250 4.894 4.640 0.006 0.000 0.226 124 D C 1.189 177.506 176.300 0.029 0.000 1.020 124 D CA 1.073 55.089 54.000 0.028 0.000 0.892 124 D CB -0.661 40.153 40.800 0.024 0.000 0.900 124 D HN 0.888 nan 8.370 nan 0.000 0.531 125 G N -0.698 108.122 108.800 0.034 0.000 2.175 125 G HA2 -0.168 3.795 3.960 0.006 0.000 0.244 125 G HA3 -0.168 3.795 3.960 0.006 0.000 0.244 125 G C 0.523 175.446 174.900 0.037 0.000 0.982 125 G CA 0.173 45.294 45.100 0.035 0.000 0.641 125 G HN 0.829 nan 8.290 nan 0.000 0.527 126 A N -0.179 122.664 122.820 0.039 0.000 2.386 126 A HA 0.703 5.026 4.320 0.006 0.000 0.248 126 A C 0.466 178.078 177.584 0.048 0.000 1.082 126 A CA 0.290 52.352 52.037 0.042 0.000 0.789 126 A CB 0.365 19.390 19.000 0.041 0.000 1.025 126 A HN 0.940 nan 8.150 nan 0.000 0.490 127 L N 3.188 124.442 121.223 0.051 0.000 2.435 127 L HA 0.292 4.636 4.340 0.006 0.000 0.253 127 L C -1.491 175.411 176.870 0.053 0.000 1.087 127 L CA -1.322 53.549 54.840 0.053 0.000 0.950 127 L CB 1.587 43.686 42.059 0.067 0.000 1.304 127 L HN 0.608 nan 8.230 nan 0.000 0.453 128 P HA -0.099 nan 4.420 nan 0.000 0.226 128 P C 1.202 178.518 177.300 0.027 0.000 1.153 128 P CA 1.032 64.168 63.100 0.059 0.000 0.777 128 P CB 0.499 32.267 31.700 0.113 0.000 0.794 129 L N -1.727 119.480 121.223 -0.028 0.000 2.463 129 L HA 0.122 4.465 4.340 0.006 0.000 0.219 129 L C 2.618 179.534 176.870 0.076 0.000 1.088 129 L CA 0.220 54.999 54.840 -0.102 0.000 0.849 129 L CB -0.498 41.367 42.059 -0.323 0.000 1.012 129 L HN -0.077 nan 8.230 nan 0.000 0.468 130 L N 0.235 121.562 121.223 0.173 0.000 2.068 130 L HA -0.066 4.277 4.340 0.006 0.000 0.204 130 L C 2.818 179.773 176.870 0.142 0.000 1.076 130 L CA 1.188 56.180 54.840 0.254 0.000 0.753 130 L CB -0.281 41.896 42.059 0.198 0.000 0.910 130 L HN 0.253 nan 8.230 nan 0.000 0.439 131 A N 1.401 124.282 122.820 0.101 0.000 1.906 131 A HA -0.246 4.078 4.320 0.006 0.000 0.222 131 A C -0.223 177.411 177.584 0.083 0.000 1.282 131 A CA 2.637 54.723 52.037 0.082 0.000 0.675 131 A CB -2.318 16.724 19.000 0.070 0.000 0.838 131 A HN 0.406 nan 8.150 nan 0.000 0.469 132 P HA -0.139 nan 4.420 nan 0.000 0.218 132 P C 1.443 178.791 177.300 0.080 0.000 1.149 132 P CA 1.293 64.440 63.100 0.079 0.000 0.817 132 P CB -0.244 31.497 31.700 0.069 0.000 0.785 133 M N -0.774 118.879 119.600 0.088 0.000 2.349 133 M HA 0.006 4.490 4.480 0.006 0.000 0.266 133 M C 2.104 178.416 176.300 0.020 0.000 1.076 133 M CA 1.154 56.481 55.300 0.046 0.000 1.126 133 M CB -1.740 30.850 32.600 -0.017 0.000 1.392 133 M HN -0.098 nan 8.290 nan 0.000 0.440 134 S N 0.537 116.258 115.700 0.035 0.000 2.383 134 S HA -0.111 4.362 4.470 0.006 0.000 0.227 134 S C 1.815 176.448 174.600 0.054 0.000 1.026 134 S CA 1.034 59.256 58.200 0.036 0.000 0.981 134 S CB -0.032 63.200 63.200 0.052 0.000 0.818 134 S HN 0.500 nan 8.310 nan 0.000 0.472 135 E N 0.522 120.764 120.200 0.071 0.000 2.031 135 E HA -0.112 4.242 4.350 0.006 0.000 0.193 135 E C 2.136 178.770 176.600 0.057 0.000 0.994 135 E CA 1.337 57.784 56.400 0.079 0.000 0.800 135 E CB -0.225 29.530 29.700 0.092 0.000 0.752 135 E HN 0.224 nan 8.360 nan 0.000 0.447 136 V N 1.344 121.292 119.914 0.056 0.000 2.287 136 V HA -0.311 3.813 4.120 0.006 0.000 0.248 136 V C 2.283 178.403 176.094 0.043 0.000 1.053 136 V CA 2.028 64.359 62.300 0.053 0.000 1.027 136 V CB -0.763 31.098 31.823 0.065 0.000 0.646 136 V HN 0.358 nan 8.190 nan 0.000 0.447 137 A N 0.246 123.087 122.820 0.035 0.000 1.929 137 A HA 0.010 4.333 4.320 0.006 0.000 0.216 137 A C 2.399 179.989 177.584 0.009 0.000 1.176 137 A CA 1.657 53.709 52.037 0.025 0.000 0.628 137 A CB -1.115 17.887 19.000 0.004 0.000 0.816 137 A HN 0.525 nan 8.150 nan 0.000 0.444 138 G N -0.083 108.723 108.800 0.010 0.000 2.459 138 G HA2 -0.251 3.713 3.960 0.006 0.000 0.217 138 G HA3 -0.251 3.713 3.960 0.006 0.000 0.217 138 G C 1.768 176.656 174.900 -0.019 0.000 1.183 138 G CA 0.926 46.024 45.100 -0.004 0.000 0.776 138 G HN 0.568 nan 8.290 nan 0.000 0.552 139 R N -0.229 120.266 120.500 -0.009 0.000 2.081 139 R HA 0.100 4.444 4.340 0.006 0.000 0.235 139 R C 2.653 178.946 176.300 -0.012 0.000 1.131 139 R CA 0.797 56.888 56.100 -0.015 0.000 0.960 139 R CB -0.558 29.741 30.300 -0.000 0.000 0.856 139 R HN 0.306 nan 8.270 nan 0.000 0.436 140 L N 0.384 121.609 121.223 0.005 0.000 2.046 140 L HA -0.182 4.161 4.340 0.006 0.000 0.208 140 L C 2.662 179.514 176.870 -0.030 0.000 1.077 140 L CA 1.246 56.092 54.840 0.010 0.000 0.747 140 L CB -0.570 41.525 42.059 0.059 0.000 0.896 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 A N -0.232 122.562 122.820 -0.043 0.000 1.933 141 A HA -0.187 4.136 4.320 0.006 0.000 0.218 141 A C 2.471 179.997 177.584 -0.095 0.000 1.175 141 A CA 1.736 53.720 52.037 -0.089 0.000 0.628 141 A CB -0.567 18.394 19.000 -0.065 0.000 0.814 141 A HN 0.449 nan 8.150 nan 0.000 0.444 142 A N -0.907 121.873 122.820 -0.066 0.000 1.898 142 A HA -0.159 4.165 4.320 0.006 0.000 0.216 142 A C 2.133 179.691 177.584 -0.043 0.000 1.181 142 A CA 1.529 53.531 52.037 -0.059 0.000 0.620 142 A CB -0.524 18.441 19.000 -0.058 0.000 0.819 142 A HN 0.628 nan 8.150 nan 0.000 0.442 143 Q N -0.330 119.450 119.800 -0.034 0.000 2.030 143 Q HA -0.162 4.182 4.340 0.006 0.000 0.204 143 Q C 2.310 178.310 176.000 -0.000 0.000 0.986 143 Q CA 2.356 58.151 55.803 -0.013 0.000 0.843 143 Q CB -0.540 28.188 28.738 -0.018 0.000 0.904 143 Q HN 0.741 nan 8.270 nan 0.000 0.420 144 V N -2.105 117.778 119.914 -0.052 0.000 2.427 144 V HA -0.063 4.060 4.120 0.006 0.000 0.248 144 V C 2.018 178.124 176.094 0.020 0.000 1.051 144 V CA 2.073 64.343 62.300 -0.050 0.000 1.048 144 V CB -1.497 30.144 31.823 -0.304 0.000 0.666 144 V HN 0.366 nan 8.190 nan 0.000 0.456 145 G N 0.263 109.010 108.800 -0.088 0.000 2.446 145 G HA2 -0.225 3.739 3.960 0.006 0.000 0.217 145 G HA3 -0.225 3.739 3.960 0.006 0.000 0.217 145 G C 1.788 176.701 174.900 0.021 0.000 1.168 145 G CA 1.646 46.720 45.100 -0.044 0.000 0.771 145 G HN 0.953 nan 8.290 nan 0.000 0.551 146 A N -0.083 122.747 122.820 0.016 0.000 1.883 146 A HA -0.118 4.205 4.320 0.006 0.000 0.217 146 A C 2.258 179.863 177.584 0.036 0.000 1.186 146 A CA 1.887 53.935 52.037 0.019 0.000 0.624 146 A CB -0.782 18.230 19.000 0.019 0.000 0.822 146 A HN 0.477 nan 8.150 nan 0.000 0.444 147 Y N 0.030 120.290 120.300 -0.066 0.000 2.145 147 Y HA -0.227 4.327 4.550 0.006 0.000 0.286 147 Y C 2.470 178.262 175.900 -0.180 0.000 1.145 147 Y CA 2.251 60.271 58.100 -0.133 0.000 1.148 147 Y CB -0.249 38.104 38.460 -0.179 0.000 0.981 147 Y HN 0.499 nan 8.280 nan 0.000 0.507 148 H N -1.099 118.019 119.070 0.079 0.000 2.559 148 H HA -0.043 4.516 4.556 0.006 0.000 0.273 148 H C 1.743 177.051 175.328 -0.033 0.000 1.000 148 H CA 0.631 56.699 56.048 0.032 0.000 1.195 148 H CB 0.228 30.040 29.762 0.084 0.000 1.368 148 H HN 0.299 nan 8.280 nan 0.000 0.592 149 L N 0.570 121.804 121.223 0.018 0.000 2.478 149 L HA 0.029 4.373 4.340 0.006 0.000 0.223 149 L C 0.877 177.707 176.870 -0.066 0.000 1.140 149 L CA 0.712 55.540 54.840 -0.020 0.000 0.842 149 L CB -0.426 41.616 42.059 -0.028 0.000 0.953 149 L HN 0.119 nan 8.230 nan 0.000 0.452 150 M N -0.936 118.581 119.600 -0.138 0.000 2.228 150 M HA 0.075 4.558 4.480 0.006 0.000 0.351 150 M C 1.508 177.742 176.300 -0.111 0.000 1.233 150 M CA -0.185 55.017 55.300 -0.164 0.000 1.129 150 M CB 0.626 33.048 32.600 -0.298 0.000 1.604 150 M HN -0.055 nan 8.290 nan 0.000 0.457 151 R N 1.167 121.619 120.500 -0.080 0.000 2.096 151 R HA -0.129 4.214 4.340 0.006 0.000 0.240 151 R C 1.788 178.061 176.300 -0.045 0.000 1.139 151 R CA 1.807 57.879 56.100 -0.048 0.000 0.952 151 R CB -0.877 29.398 30.300 -0.040 0.000 0.854 151 R HN 0.785 nan 8.270 nan 0.000 0.436 152 T N 1.214 115.724 114.554 -0.073 0.000 2.896 152 T HA -0.145 4.208 4.350 0.006 0.000 0.270 152 T C 1.112 175.778 174.700 -0.056 0.000 1.104 152 T CA 1.255 63.312 62.100 -0.072 0.000 1.115 152 T CB -0.012 68.788 68.868 -0.113 0.000 0.843 152 T HN 0.276 nan 8.240 nan 0.000 0.523 153 Q N -1.209 118.556 119.800 -0.060 0.000 2.149 153 Q HA 0.344 4.688 4.340 0.006 0.000 0.221 153 Q C 1.472 177.528 176.000 0.092 0.000 0.807 153 Q CA 0.539 56.352 55.803 0.016 0.000 1.000 153 Q CB 1.094 29.794 28.738 -0.064 0.000 1.157 153 Q HN 0.538 nan 8.270 nan 0.000 0.487 154 G N 0.366 109.195 108.800 0.048 0.000 2.175 154 G HA2 -0.236 3.727 3.960 0.006 0.000 0.244 154 G HA3 -0.236 3.727 3.960 0.006 0.000 0.244 154 G C 0.546 175.475 174.900 0.048 0.000 0.982 154 G CA -0.092 45.042 45.100 0.057 0.000 0.641 154 G HN 0.555 nan 8.290 nan 0.000 0.527 155 G N -0.332 108.490 108.800 0.038 0.000 2.621 155 G HA2 0.516 4.480 3.960 0.006 0.000 0.271 155 G HA3 0.516 4.480 3.960 0.006 0.000 0.271 155 G C 0.995 175.894 174.900 -0.001 0.000 1.236 155 G CA 0.190 45.303 45.100 0.022 0.000 0.958 155 G HN 0.895 nan 8.290 nan 0.000 0.512 156 R N -0.907 119.588 120.500 -0.009 0.000 2.323 156 R HA 0.240 4.584 4.340 0.006 0.000 0.198 156 R C 1.180 177.466 176.300 -0.023 0.000 0.988 156 R CA 0.624 56.715 56.100 -0.014 0.000 1.041 156 R CB -0.078 30.212 30.300 -0.015 0.000 0.926 156 R HN 1.309 nan 8.270 nan 0.000 0.476 157 G N 0.965 109.746 108.800 -0.033 0.000 2.255 157 G HA2 -0.219 3.745 3.960 0.006 0.000 0.239 157 G HA3 -0.219 3.745 3.960 0.006 0.000 0.239 157 G C -0.158 174.717 174.900 -0.041 0.000 1.083 157 G CA 0.031 45.106 45.100 -0.042 0.000 0.826 157 G HN 0.477 nan 8.290 nan 0.000 0.493 158 V N -2.376 117.513 119.914 -0.042 0.000 2.628 158 V HA 0.891 5.015 4.120 0.006 0.000 0.306 158 V C 0.358 176.426 176.094 -0.044 0.000 1.045 158 V CA -1.744 60.532 62.300 -0.039 0.000 0.905 158 V CB 2.053 33.854 31.823 -0.036 0.000 0.997 158 V HN 0.840 nan 8.190 nan 0.000 0.436 159 L N 5.595 126.794 121.223 -0.040 0.000 2.331 159 L HA 0.379 4.723 4.340 0.006 0.000 0.278 159 L C 1.355 178.204 176.870 -0.036 0.000 1.106 159 L CA 0.091 54.908 54.840 -0.039 0.000 0.824 159 L CB 1.140 43.179 42.059 -0.033 0.000 1.142 159 L HN 0.823 nan 8.230 nan 0.000 0.443 160 M N 3.537 123.116 119.600 -0.035 0.000 2.270 160 M HA -0.215 4.269 4.480 0.006 0.000 0.254 160 M C 1.498 177.777 176.300 -0.035 0.000 1.072 160 M CA 2.373 57.652 55.300 -0.036 0.000 1.077 160 M CB -1.604 30.977 32.600 -0.031 0.000 1.288 160 M HN 0.849 nan 8.290 nan 0.000 0.424 161 G N -1.474 107.309 108.800 -0.029 0.000 3.189 161 G HA2 0.409 4.373 3.960 0.006 0.000 0.225 161 G HA3 0.409 4.373 3.960 0.006 0.000 0.225 161 G C 0.825 175.711 174.900 -0.022 0.000 1.159 161 G CA 0.535 45.620 45.100 -0.025 0.000 0.763 161 G HN 0.858 nan 8.290 nan 0.000 0.549 162 G N -0.701 108.085 108.800 -0.024 0.000 2.668 162 G HA2 0.084 4.047 3.960 0.006 0.000 0.266 162 G HA3 0.084 4.047 3.960 0.006 0.000 0.266 162 G C 0.087 174.977 174.900 -0.017 0.000 1.328 162 G CA 0.604 45.691 45.100 -0.021 0.000 0.911 162 G HN 1.554 nan 8.290 nan 0.000 0.567 163 V N -4.037 115.869 119.914 -0.014 0.000 3.130 163 V HA 0.846 4.970 4.120 0.006 0.000 0.310 163 V C -2.537 173.552 176.094 -0.008 0.000 1.158 163 V CA -1.935 60.359 62.300 -0.010 0.000 1.029 163 V CB 1.751 33.568 31.823 -0.010 0.000 1.057 163 V HN 0.835 nan 8.190 nan 0.000 0.436 164 P HA 0.287 nan 4.420 nan 0.000 0.260 164 P C 0.970 178.267 177.300 -0.005 0.000 1.172 164 P CA 2.098 65.196 63.100 -0.004 0.000 0.760 164 P CB 0.358 32.057 31.700 -0.002 0.000 0.773 165 G N 1.205 110.002 108.800 -0.004 0.000 2.213 165 G HA2 -0.178 3.785 3.960 0.006 0.000 0.236 165 G HA3 -0.178 3.785 3.960 0.006 0.000 0.236 165 G C -0.126 174.770 174.900 -0.007 0.000 0.991 165 G CA -0.023 45.074 45.100 -0.005 0.000 0.629 165 G HN 0.573 nan 8.290 nan 0.000 0.517 166 V N 2.008 121.917 119.914 -0.009 0.000 2.709 166 V HA 0.545 4.668 4.120 0.006 0.000 0.308 166 V C 0.359 176.444 176.094 -0.014 0.000 1.062 166 V CA -0.705 61.588 62.300 -0.012 0.000 0.901 166 V CB 1.879 33.694 31.823 -0.013 0.000 1.003 166 V HN 0.568 nan 8.190 nan 0.000 0.425 167 E N 5.561 125.751 120.200 -0.017 0.000 2.392 167 E HA 0.263 4.617 4.350 0.006 0.000 0.264 167 E C -2.419 174.166 176.600 -0.026 0.000 1.024 167 E CA -1.171 55.216 56.400 -0.021 0.000 0.903 167 E CB 0.737 30.423 29.700 -0.023 0.000 0.963 167 E HN 0.423 nan 8.360 nan 0.000 0.432 168 P HA 0.116 nan 4.420 nan 0.000 0.275 168 P C -0.643 176.631 177.300 -0.044 0.000 1.266 168 P CA -0.469 62.610 63.100 -0.035 0.000 0.793 168 P CB 0.423 32.101 31.700 -0.037 0.000 1.074 169 A N 0.259 123.051 122.820 -0.047 0.000 2.466 169 A HA 0.108 4.432 4.320 0.006 0.000 0.238 169 A C -0.015 177.529 177.584 -0.067 0.000 1.074 169 A CA 0.187 52.192 52.037 -0.053 0.000 0.774 169 A CB -0.791 18.178 19.000 -0.052 0.000 1.015 169 A HN 0.553 nan 8.150 nan 0.000 0.498 170 D N 0.514 120.870 120.400 -0.072 0.000 2.373 170 D HA 0.477 5.121 4.640 0.006 0.000 0.227 170 D C -0.949 175.297 176.300 -0.089 0.000 1.091 170 D CA 0.089 54.036 54.000 -0.089 0.000 0.840 170 D CB 1.028 41.776 40.800 -0.086 0.000 1.060 170 D HN 0.195 nan 8.370 nan 0.000 0.502 171 V N 4.517 124.372 119.914 -0.098 0.000 2.417 171 V HA 0.431 4.555 4.120 0.006 0.000 0.291 171 V C -0.264 175.775 176.094 -0.091 0.000 1.024 171 V CA -0.860 61.386 62.300 -0.090 0.000 0.861 171 V CB 1.656 33.427 31.823 -0.087 0.000 0.985 171 V HN 0.421 nan 8.190 nan 0.000 0.436 172 V N 6.233 126.100 119.914 -0.078 0.000 2.495 172 V HA 0.765 4.888 4.120 0.006 0.000 0.298 172 V C -0.745 175.324 176.094 -0.041 0.000 1.031 172 V CA -0.284 61.978 62.300 -0.064 0.000 0.871 172 V CB 1.973 33.757 31.823 -0.066 0.000 0.988 172 V HN 0.558 nan 8.190 nan 0.000 0.432 173 V N 7.641 127.536 119.914 -0.031 0.000 2.384 173 V HA 0.505 4.628 4.120 0.006 0.000 0.287 173 V C 0.062 176.158 176.094 0.003 0.000 1.020 173 V CA -0.429 61.864 62.300 -0.012 0.000 0.850 173 V CB 1.475 33.285 31.823 -0.023 0.000 0.987 173 V HN 0.831 nan 8.190 nan 0.000 0.436 174 I N 4.554 125.137 120.570 0.022 0.000 2.297 174 I HA 0.708 4.882 4.170 0.006 0.000 0.291 174 I C 0.769 176.891 176.117 0.009 0.000 1.033 174 I CA -0.021 61.291 61.300 0.020 0.000 1.253 174 I CB 1.004 39.037 38.000 0.054 0.000 1.396 174 I HN 0.873 nan 8.210 nan 0.000 0.476 175 G N 4.402 113.207 108.800 0.007 0.000 3.367 175 G HA2 0.128 4.092 3.960 0.006 0.000 0.686 175 G HA3 0.128 4.092 3.960 0.006 0.000 0.686 175 G C -0.283 174.641 174.900 0.039 0.000 1.146 175 G CA -0.359 44.750 45.100 0.015 0.000 0.913 175 G HN 0.908 nan 8.290 nan 0.000 0.554 176 A N 1.628 124.480 122.820 0.053 0.000 2.708 176 A HA 0.767 5.091 4.320 0.006 0.000 0.293 176 A C 1.445 179.091 177.584 0.102 0.000 1.303 176 A CA 1.203 53.294 52.037 0.090 0.000 0.949 176 A CB -0.177 18.877 19.000 0.089 0.000 1.121 176 A HN 2.032 nan 8.150 nan 0.000 0.542 177 G N -0.984 107.867 108.800 0.086 0.000 2.574 177 G HA2 0.347 4.310 3.960 0.006 0.000 0.248 177 G HA3 0.347 4.310 3.960 0.006 0.000 0.248 177 G C 1.014 175.988 174.900 0.124 0.000 1.422 177 G CA 0.695 45.843 45.100 0.080 0.000 1.051 177 G HN 0.157 nan 8.290 nan 0.000 0.560 178 T N 0.992 115.609 114.554 0.105 0.000 2.635 178 T HA -0.155 4.198 4.350 0.006 0.000 0.267 178 T C 2.750 177.551 174.700 0.169 0.000 1.040 178 T CA 2.243 64.431 62.100 0.145 0.000 1.156 178 T CB -0.592 68.338 68.868 0.103 0.000 0.863 178 T HN 0.582 nan 8.240 nan 0.000 0.430 179 A N 1.369 124.249 122.820 0.099 0.000 1.902 179 A HA 0.129 4.452 4.320 0.006 0.000 0.217 179 A C 2.660 180.279 177.584 0.058 0.000 1.181 179 A CA 1.893 53.968 52.037 0.063 0.000 0.623 179 A CB -1.398 17.617 19.000 0.024 0.000 0.818 179 A HN 0.526 nan 8.150 nan 0.000 0.443 180 G N -1.523 107.320 108.800 0.072 0.000 2.418 180 G HA2 -0.256 3.707 3.960 0.006 0.000 0.217 180 G HA3 -0.256 3.707 3.960 0.006 0.000 0.217 180 G C 1.563 176.511 174.900 0.081 0.000 1.158 180 G CA 1.289 46.424 45.100 0.058 0.000 0.771 180 G HN 0.664 nan 8.290 nan 0.000 0.545 181 Y N 1.914 122.238 120.300 0.041 0.000 2.181 181 Y HA -0.106 4.447 4.550 0.006 0.000 0.288 181 Y C 2.494 178.439 175.900 0.074 0.000 1.146 181 Y CA 2.126 60.270 58.100 0.075 0.000 1.164 181 Y CB -0.488 38.033 38.460 0.102 0.000 0.982 181 Y HN 0.239 nan 8.280 nan 0.000 0.515 182 N N 0.390 119.004 118.700 -0.142 0.000 2.188 182 N HA -0.116 4.627 4.740 0.006 0.000 0.184 182 N C 2.018 177.427 175.510 -0.169 0.000 1.018 182 N CA 1.439 54.355 53.050 -0.222 0.000 0.858 182 N CB -0.450 38.030 38.487 -0.011 0.000 0.989 182 N HN 0.523 nan 8.380 nan 0.000 0.426 183 A N 0.822 123.584 122.820 -0.097 0.000 1.883 183 A HA -0.054 4.269 4.320 0.006 0.000 0.217 183 A C 2.276 179.781 177.584 -0.130 0.000 1.186 183 A CA 1.865 53.848 52.037 -0.090 0.000 0.624 183 A CB -1.087 17.879 19.000 -0.057 0.000 0.822 183 A HN 0.334 nan 8.150 nan 0.000 0.444 184 A N -0.421 122.304 122.820 -0.159 0.000 1.902 184 A HA -0.156 4.167 4.320 0.006 0.000 0.217 184 A C 2.251 179.656 177.584 -0.297 0.000 1.181 184 A CA 1.787 53.699 52.037 -0.209 0.000 0.623 184 A CB -0.493 18.390 19.000 -0.196 0.000 0.818 184 A HN 0.582 nan 8.150 nan 0.000 0.443 185 R N -0.489 119.810 120.500 -0.335 0.000 2.073 185 R HA -0.118 4.225 4.340 0.006 0.000 0.234 185 R C 1.800 178.014 176.300 -0.143 0.000 1.134 185 R CA 1.821 57.767 56.100 -0.257 0.000 0.952 185 R CB -0.297 29.836 30.300 -0.278 0.000 0.850 185 R HN 0.414 nan 8.270 nan 0.000 0.433 186 I N 1.149 121.642 120.570 -0.129 0.000 2.252 186 I HA -0.132 4.041 4.170 0.006 0.000 0.245 186 I C 2.554 178.625 176.117 -0.077 0.000 1.102 186 I CA 1.396 62.650 61.300 -0.077 0.000 1.385 186 I CB -1.666 36.298 38.000 -0.061 0.000 1.064 186 I HN 0.279 nan 8.210 nan 0.000 0.414 187 A N 0.931 123.692 122.820 -0.100 0.000 1.908 187 A HA -0.279 4.044 4.320 0.006 0.000 0.218 187 A C 2.200 179.727 177.584 -0.094 0.000 1.181 187 A CA 2.293 54.276 52.037 -0.091 0.000 0.627 187 A CB -1.078 17.862 19.000 -0.099 0.000 0.818 187 A HN 0.502 nan 8.150 nan 0.000 0.445 188 N N -0.127 118.494 118.700 -0.132 0.000 2.188 188 N HA -0.042 4.701 4.740 0.006 0.000 0.184 188 N C 1.693 177.167 175.510 -0.060 0.000 1.018 188 N CA 1.711 54.687 53.050 -0.124 0.000 0.858 188 N CB -0.537 37.808 38.487 -0.236 0.000 0.989 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 G N -0.245 108.530 108.800 -0.042 0.000 2.470 189 G HA2 -0.146 3.817 3.960 0.006 0.000 0.220 189 G HA3 -0.146 3.817 3.960 0.006 0.000 0.220 189 G C 1.161 176.054 174.900 -0.012 0.000 1.121 189 G CA 0.508 45.604 45.100 -0.007 0.000 0.766 189 G HN 0.360 nan 8.290 nan 0.000 0.553 190 M N 0.133 119.718 119.600 -0.026 0.000 2.495 190 M HA 0.279 4.763 4.480 0.006 0.000 0.237 190 M C 1.723 178.009 176.300 -0.022 0.000 1.131 190 M CA 0.600 55.887 55.300 -0.021 0.000 1.032 190 M CB 0.668 33.253 32.600 -0.024 0.000 1.513 190 M HN 0.299 nan 8.290 nan 0.000 0.488 191 G N 0.856 109.641 108.800 -0.025 0.000 2.175 191 G HA2 -0.197 3.766 3.960 0.006 0.000 0.244 191 G HA3 -0.197 3.766 3.960 0.006 0.000 0.244 191 G C 0.244 175.123 174.900 -0.034 0.000 0.982 191 G CA -0.020 45.066 45.100 -0.023 0.000 0.641 191 G HN 0.675 nan 8.290 nan 0.000 0.527 192 A N 0.165 122.956 122.820 -0.048 0.000 2.425 192 A HA 0.656 4.980 4.320 0.006 0.000 0.242 192 A C 0.923 178.464 177.584 -0.073 0.000 1.077 192 A CA 1.279 53.279 52.037 -0.061 0.000 0.781 192 A CB 0.386 19.344 19.000 -0.070 0.000 1.020 192 A HN 1.685 nan 8.150 nan 0.000 0.494 193 T N 1.097 115.598 114.554 -0.088 0.000 2.749 193 T HA 0.482 4.835 4.350 0.006 0.000 0.295 193 T C -0.493 174.110 174.700 -0.162 0.000 0.936 193 T CA -0.392 61.633 62.100 -0.126 0.000 1.060 193 T CB -0.339 68.440 68.868 -0.149 0.000 0.904 193 T HN 0.554 nan 8.240 nan 0.000 0.500 194 V N 5.568 125.388 119.914 -0.158 0.000 2.495 194 V HA 0.546 4.670 4.120 0.006 0.000 0.298 194 V C 0.273 176.298 176.094 -0.115 0.000 1.031 194 V CA -0.754 61.464 62.300 -0.136 0.000 0.871 194 V CB 2.079 33.818 31.823 -0.140 0.000 0.988 194 V HN 1.056 nan 8.190 nan 0.000 0.432 195 T N 4.060 118.555 114.554 -0.098 0.000 2.812 195 T HA 0.568 4.921 4.350 0.006 0.000 0.282 195 T C -0.743 173.945 174.700 -0.020 0.000 0.990 195 T CA -0.393 61.685 62.100 -0.037 0.000 0.960 195 T CB 1.735 70.566 68.868 -0.062 0.000 0.948 195 T HN 0.604 nan 8.240 nan 0.000 0.438 196 V N 4.995 124.917 119.914 0.014 0.000 2.604 196 V HA 0.800 4.924 4.120 0.006 0.000 0.305 196 V C -1.613 174.497 176.094 0.026 0.000 1.043 196 V CA -0.897 61.412 62.300 0.014 0.000 0.888 196 V CB 1.309 33.145 31.823 0.021 0.000 0.995 196 V HN 0.745 nan 8.190 nan 0.000 0.429 197 L N 6.123 127.351 121.223 0.008 0.000 2.334 197 L HA 0.781 5.125 4.340 0.006 0.000 0.276 197 L C -0.261 176.595 176.870 -0.023 0.000 1.014 197 L CA 0.016 54.849 54.840 -0.012 0.000 0.815 197 L CB 1.725 43.764 42.059 -0.034 0.000 1.268 197 L HN 0.747 nan 8.230 nan 0.000 0.428 198 D N 0.538 120.908 120.400 -0.051 0.000 2.622 198 D HA 0.341 4.984 4.640 0.006 0.000 0.255 198 D C 0.318 176.523 176.300 -0.157 0.000 1.246 198 D CA -0.429 53.535 54.000 -0.060 0.000 0.795 198 D CB 2.142 42.947 40.800 0.009 0.000 1.369 198 D HN 0.460 nan 8.370 nan 0.000 0.425 199 I N -0.700 119.786 120.570 -0.140 0.000 3.226 199 I HA 0.238 4.411 4.170 0.006 0.000 0.277 199 I C 0.629 176.808 176.117 0.102 0.000 1.243 199 I CA -0.025 61.185 61.300 -0.150 0.000 1.459 199 I CB -0.128 37.818 38.000 -0.090 0.000 1.093 199 I HN 0.066 nan 8.210 nan 0.000 0.453 200 N N 1.880 120.627 118.700 0.078 0.000 2.437 200 N HA 0.344 5.087 4.740 0.006 0.000 0.243 200 N C 0.963 176.546 175.510 0.122 0.000 1.041 200 N CA -0.291 52.821 53.050 0.103 0.000 0.940 200 N CB 0.812 39.339 38.487 0.066 0.000 1.133 200 N HN 0.183 nan 8.380 nan 0.000 0.506 201 I N 2.079 122.740 120.570 0.152 0.000 2.394 201 I HA -0.228 3.945 4.170 0.006 0.000 0.251 201 I C 1.270 177.440 176.117 0.088 0.000 1.136 201 I CA 0.755 62.136 61.300 0.136 0.000 1.425 201 I CB -0.125 37.943 38.000 0.114 0.000 1.079 201 I HN 0.641 nan 8.210 nan 0.000 0.425 202 D N 1.233 121.675 120.400 0.069 0.000 2.144 202 D HA -0.181 4.462 4.640 0.006 0.000 0.199 202 D C 2.117 178.447 176.300 0.050 0.000 0.984 202 D CA 1.288 55.318 54.000 0.050 0.000 0.834 202 D CB -0.054 40.769 40.800 0.038 0.000 0.955 202 D HN 0.200 nan 8.370 nan 0.000 0.465 203 K N 0.455 120.888 120.400 0.056 0.000 2.103 203 K HA -0.046 4.278 4.320 0.006 0.000 0.207 203 K C 2.227 178.874 176.600 0.078 0.000 1.048 203 K CA 0.508 56.830 56.287 0.057 0.000 0.930 203 K CB -0.220 32.315 32.500 0.058 0.000 0.716 203 K HN 0.131 nan 8.250 nan 0.000 0.444 204 L N -0.160 121.116 121.223 0.087 0.000 2.093 204 L HA -0.122 4.222 4.340 0.006 0.000 0.208 204 L C 2.388 179.313 176.870 0.091 0.000 1.085 204 L CA 1.083 55.982 54.840 0.098 0.000 0.755 204 L CB -0.352 41.772 42.059 0.108 0.000 0.904 204 L HN 0.131 nan 8.230 nan 0.000 0.435 205 R N -0.003 120.541 120.500 0.073 0.000 2.083 205 R HA -0.207 4.136 4.340 0.006 0.000 0.237 205 R C 2.375 178.709 176.300 0.058 0.000 1.137 205 R CA 1.682 57.817 56.100 0.058 0.000 0.951 205 R CB -0.269 30.057 30.300 0.042 0.000 0.851 205 R HN 0.468 nan 8.270 nan 0.000 0.434 206 Q N 0.012 119.842 119.800 0.051 0.000 2.084 206 Q HA -0.150 4.193 4.340 0.006 0.000 0.202 206 Q C 2.056 178.105 176.000 0.082 0.000 0.978 206 Q CA 1.098 56.922 55.803 0.035 0.000 0.844 206 Q CB -0.028 28.709 28.738 -0.000 0.000 0.898 206 Q HN 0.160 nan 8.270 nan 0.000 0.426 207 L N 0.666 121.977 121.223 0.147 0.000 2.131 207 L HA -0.190 4.153 4.340 0.006 0.000 0.210 207 L C 1.804 178.850 176.870 0.293 0.000 1.092 207 L CA 1.775 56.786 54.840 0.286 0.000 0.759 207 L CB -0.351 41.867 42.059 0.265 0.000 0.903 207 L HN 0.204 nan 8.230 nan 0.000 0.435 208 D N -1.221 119.281 120.400 0.171 0.000 2.183 208 D HA -0.127 4.517 4.640 0.006 0.000 0.203 208 D C 2.148 178.516 176.300 0.112 0.000 0.969 208 D CA 1.111 55.192 54.000 0.135 0.000 0.842 208 D CB 0.191 41.040 40.800 0.082 0.000 0.957 208 D HN 0.283 nan 8.370 nan 0.000 0.484 209 A N 0.219 123.085 122.820 0.077 0.000 1.874 209 A HA -0.095 4.229 4.320 0.006 0.000 0.214 209 A C 2.156 179.737 177.584 -0.005 0.000 1.189 209 A CA 1.351 53.406 52.037 0.029 0.000 0.615 209 A CB -0.721 18.285 19.000 0.009 0.000 0.830 209 A HN 0.306 nan 8.150 nan 0.000 0.443 210 E N -1.315 118.864 120.200 -0.034 0.000 2.118 210 E HA -0.160 4.193 4.350 0.006 0.000 0.195 210 E C 0.365 176.700 176.600 -0.442 0.000 0.992 210 E CA 1.095 57.344 56.400 -0.251 0.000 0.804 210 E CB -0.098 29.408 29.700 -0.324 0.000 0.741 210 E HN 0.655 nan 8.360 nan 0.000 0.458 211 F N -0.899 119.088 119.950 0.062 0.000 2.708 211 F HA 0.201 4.732 4.527 0.006 0.000 0.300 211 F C 1.186 177.001 175.800 0.025 0.000 1.118 211 F CA -0.666 57.363 58.000 0.048 0.000 1.307 211 F CB -0.089 38.944 39.000 0.055 0.000 0.986 211 F HN 0.073 nan 8.300 nan 0.000 0.522 212 C N 0.827 120.197 119.300 0.117 0.000 0.205 212 C HA -0.352 4.112 4.460 0.006 0.000 0.018 212 C C 2.813 177.854 174.990 0.085 0.000 0.178 212 C CA 1.379 60.444 59.018 0.078 0.000 0.501 212 C CB -1.114 26.655 27.740 0.048 0.000 3.212 212 C HN 0.697 nan 8.230 nan 0.000 1.118 213 G N -0.339 108.487 108.800 0.043 0.000 2.813 213 G HA2 0.000 3.964 3.960 0.006 0.000 0.209 213 G HA3 0.000 3.964 3.960 0.006 0.000 0.209 213 G C 1.394 176.269 174.900 -0.041 0.000 1.150 213 G CA 0.890 45.978 45.100 -0.021 0.000 0.785 213 G HN 0.789 nan 8.290 nan 0.000 0.535 214 R N -0.322 120.221 120.500 0.070 0.000 2.073 214 R HA 0.066 4.409 4.340 0.006 0.000 0.234 214 R C 0.404 176.742 176.300 0.062 0.000 1.134 214 R CA 0.582 56.726 56.100 0.073 0.000 0.952 214 R CB -0.199 30.174 30.300 0.122 0.000 0.850 214 R HN 0.285 nan 8.270 nan 0.000 0.433 215 I N 1.861 122.433 120.570 0.003 0.000 2.337 215 I HA 0.051 4.225 4.170 0.006 0.000 0.291 215 I C 0.028 176.198 176.117 0.089 0.000 1.046 215 I CA -0.178 61.110 61.300 -0.020 0.000 1.324 215 I CB 1.045 38.860 38.000 -0.308 0.000 1.409 215 I HN 0.204 nan 8.210 nan 0.000 0.494 216 H N 4.542 123.591 119.070 -0.034 0.000 2.652 216 H HA 0.271 4.830 4.556 0.006 0.000 0.349 216 H C 0.035 175.368 175.328 0.008 0.000 1.099 216 H CA -0.405 55.643 56.048 -0.001 0.000 1.417 216 H CB 0.995 30.753 29.762 -0.007 0.000 1.457 216 H HN 0.506 nan 8.280 nan 0.000 0.568 217 T N 1.460 116.096 114.554 0.137 0.000 2.841 217 T HA 0.612 4.966 4.350 0.006 0.000 0.283 217 T C -0.059 174.706 174.700 0.108 0.000 1.000 217 T CA -1.151 61.013 62.100 0.106 0.000 0.977 217 T CB 2.129 71.056 68.868 0.098 0.000 0.979 217 T HN 0.564 nan 8.240 nan 0.000 0.446 218 R N 1.115 121.673 120.500 0.097 0.000 2.628 218 R HA 0.403 4.746 4.340 0.006 0.000 0.288 218 R C -1.468 174.906 176.300 0.123 0.000 0.980 218 R CA -0.967 55.200 56.100 0.112 0.000 0.891 218 R CB 1.971 32.320 30.300 0.082 0.000 1.188 218 R HN 0.761 nan 8.270 nan 0.000 0.450 219 Y N 1.508 121.841 120.300 0.054 0.000 2.526 219 Y HA -0.014 4.540 4.550 0.006 0.000 0.330 219 Y C 0.567 176.498 175.900 0.053 0.000 1.156 219 Y CA 0.570 58.701 58.100 0.052 0.000 1.419 219 Y CB 1.071 39.562 38.460 0.053 0.000 1.250 219 Y HN 0.481 nan 8.280 nan 0.000 0.540 220 S N 5.318 120.616 115.700 -0.669 0.000 4.183 220 S HA 0.167 4.641 4.470 0.006 0.000 0.195 220 S C -0.323 174.046 174.600 -0.384 0.000 1.421 220 S CA -0.221 57.739 58.200 -0.400 0.000 0.920 220 S CB -1.463 61.562 63.200 -0.291 0.000 1.525 220 S HN 0.718 nan 8.310 nan 0.000 0.447 221 S N 2.042 117.662 115.700 -0.134 0.000 2.646 221 S HA 0.697 5.171 4.470 0.006 0.000 0.276 221 S C 1.551 176.188 174.600 0.062 0.000 1.222 221 S CA -0.367 57.869 58.200 0.060 0.000 1.014 221 S CB 1.346 64.708 63.200 0.270 0.000 0.991 221 S HN 0.547 nan 8.310 nan 0.000 0.533 222 A N 1.127 123.996 122.820 0.083 0.000 1.892 222 A HA -0.128 4.196 4.320 0.006 0.000 0.218 222 A C 1.920 179.556 177.584 0.088 0.000 1.188 222 A CA 2.072 54.152 52.037 0.072 0.000 0.631 222 A CB -1.621 17.426 19.000 0.079 0.000 0.822 222 A HN 1.111 nan 8.150 nan 0.000 0.447 223 Y N 0.398 120.713 120.300 0.025 0.000 2.128 223 Y HA -0.208 4.345 4.550 0.006 0.000 0.284 223 Y C 2.314 178.223 175.900 0.016 0.000 1.154 223 Y CA 2.454 60.566 58.100 0.019 0.000 1.149 223 Y CB -0.342 38.134 38.460 0.027 0.000 0.976 223 Y HN 0.370 nan 8.280 nan 0.000 0.505 224 E N 0.192 120.389 120.200 -0.005 0.000 2.106 224 E HA -0.160 4.194 4.350 0.006 0.000 0.192 224 E C 2.045 178.571 176.600 -0.124 0.000 0.984 224 E CA 1.142 57.490 56.400 -0.087 0.000 0.806 224 E CB -0.538 29.220 29.700 0.097 0.000 0.750 224 E HN 0.535 nan 8.360 nan 0.000 0.458 225 L N 0.833 122.011 121.223 -0.075 0.000 2.027 225 L HA -0.138 4.206 4.340 0.006 0.000 0.206 225 L C 1.861 178.673 176.870 -0.096 0.000 1.074 225 L CA 1.843 56.642 54.840 -0.069 0.000 0.745 225 L CB -0.282 41.756 42.059 -0.035 0.000 0.898 225 L HN 0.106 nan 8.230 nan 0.000 0.433 226 E N -0.508 119.622 120.200 -0.116 0.000 2.051 226 E HA -0.181 4.172 4.350 0.006 0.000 0.192 226 E C 2.082 178.574 176.600 -0.179 0.000 0.991 226 E CA 1.025 57.348 56.400 -0.129 0.000 0.799 226 E CB -0.574 29.053 29.700 -0.122 0.000 0.748 226 E HN 0.696 nan 8.360 nan 0.000 0.449 227 G N 1.174 109.799 108.800 -0.292 0.000 2.476 227 G HA2 -0.303 3.660 3.960 0.006 0.000 0.218 227 G HA3 -0.303 3.660 3.960 0.006 0.000 0.218 227 G C 1.663 176.460 174.900 -0.171 0.000 1.164 227 G CA 1.078 46.008 45.100 -0.284 0.000 0.768 227 G HN 0.363 nan 8.290 nan 0.000 0.560 228 A N -0.172 122.561 122.820 -0.146 0.000 1.897 228 A HA 0.200 4.524 4.320 0.006 0.000 0.215 228 A C 2.580 180.106 177.584 -0.097 0.000 1.181 228 A CA 1.600 53.574 52.037 -0.105 0.000 0.620 228 A CB -0.500 18.450 19.000 -0.084 0.000 0.821 228 A HN 0.245 nan 8.150 nan 0.000 0.443 229 V N 0.043 119.898 119.914 -0.097 0.000 2.427 229 V HA -0.233 3.891 4.120 0.006 0.000 0.248 229 V C 2.491 178.533 176.094 -0.087 0.000 1.051 229 V CA 2.346 64.587 62.300 -0.098 0.000 1.048 229 V CB -0.618 31.145 31.823 -0.101 0.000 0.666 229 V HN 0.562 nan 8.190 nan 0.000 0.456 230 K N 0.210 120.562 120.400 -0.079 0.000 2.063 230 K HA -0.134 4.190 4.320 0.006 0.000 0.208 230 K C 2.181 178.748 176.600 -0.055 0.000 1.048 230 K CA 1.504 57.756 56.287 -0.057 0.000 0.928 230 K CB -0.141 32.318 32.500 -0.069 0.000 0.713 230 K HN 0.355 nan 8.250 nan 0.000 0.442 231 R N -0.367 120.092 120.500 -0.069 0.000 2.310 231 R HA 0.213 4.557 4.340 0.006 0.000 0.202 231 R C -0.030 176.230 176.300 -0.067 0.000 0.933 231 R CA 0.117 56.180 56.100 -0.063 0.000 1.054 231 R CB 0.526 30.786 30.300 -0.067 0.000 0.985 231 R HN 0.057 nan 8.270 nan 0.000 0.489 232 A N 1.156 123.931 122.820 -0.075 0.000 2.354 232 A HA 0.115 4.438 4.320 0.006 0.000 0.269 232 A C 0.236 177.775 177.584 -0.074 0.000 1.109 232 A CA -0.523 51.465 52.037 -0.081 0.000 0.800 232 A CB 0.543 19.486 19.000 -0.094 0.000 1.045 232 A HN 0.060 nan 8.150 nan 0.000 0.489 233 D N 0.598 120.956 120.400 -0.070 0.000 2.213 233 D HA 0.048 4.691 4.640 0.006 0.000 0.205 233 D C 0.161 176.419 176.300 -0.070 0.000 0.961 233 D CA 1.024 54.987 54.000 -0.062 0.000 0.853 233 D CB 0.275 41.043 40.800 -0.053 0.000 0.967 233 D HN 0.368 nan 8.370 nan 0.000 0.496 234 L N 1.333 122.508 121.223 -0.080 0.000 2.438 234 L HA 0.332 4.676 4.340 0.006 0.000 0.270 234 L C -1.571 175.242 176.870 -0.096 0.000 0.972 234 L CA -0.524 54.264 54.840 -0.085 0.000 0.831 234 L CB 2.476 44.493 42.059 -0.070 0.000 1.273 234 L HN -0.341 nan 8.230 nan 0.000 0.405 235 V N 5.810 125.652 119.914 -0.120 0.000 2.495 235 V HA 0.517 4.640 4.120 0.006 0.000 0.298 235 V C -0.127 175.961 176.094 -0.009 0.000 1.031 235 V CA -0.408 61.831 62.300 -0.100 0.000 0.871 235 V CB 2.090 33.784 31.823 -0.215 0.000 0.988 235 V HN 0.540 nan 8.190 nan 0.000 0.432 236 I N 3.578 124.173 120.570 0.041 0.000 2.418 236 I HA 0.574 4.747 4.170 0.006 0.000 0.287 236 I C 0.644 176.818 176.117 0.096 0.000 1.008 236 I CA -0.358 60.980 61.300 0.064 0.000 1.104 236 I CB 1.943 39.938 38.000 -0.009 0.000 1.264 236 I HN 0.729 nan 8.210 nan 0.000 0.438 237 G N 4.335 113.179 108.800 0.073 0.000 2.329 237 G HA2 0.601 4.565 3.960 0.006 0.000 0.309 237 G HA3 0.601 4.565 3.960 0.006 0.000 0.309 237 G C -0.038 174.777 174.900 -0.141 0.000 1.110 237 G CA -0.291 44.753 45.100 -0.094 0.000 0.923 237 G HN 0.770 nan 8.290 nan 0.000 0.430 238 A N 3.274 126.049 122.820 -0.076 0.000 2.843 238 A HA 0.539 4.863 4.320 0.006 0.000 0.248 238 A C -0.244 177.319 177.584 -0.036 0.000 0.904 238 A CA -0.227 51.777 52.037 -0.054 0.000 1.091 238 A CB 0.459 19.447 19.000 -0.020 0.000 1.208 238 A HN 0.697 nan 8.150 nan 0.000 0.476 239 V N 0.414 120.294 119.914 -0.057 0.000 2.617 239 V HA 0.766 4.889 4.120 0.006 0.000 0.298 239 V C -0.701 175.378 176.094 -0.025 0.000 1.048 239 V CA -0.392 61.888 62.300 -0.033 0.000 0.964 239 V CB 1.650 33.450 31.823 -0.039 0.000 1.004 239 V HN 0.634 nan 8.190 nan 0.000 0.466 240 L N 5.181 126.402 121.223 -0.003 0.000 2.549 240 L HA 0.629 4.973 4.340 0.006 0.000 0.259 240 L C -1.272 175.610 176.870 0.019 0.000 0.934 240 L CA -0.108 54.738 54.840 0.010 0.000 0.865 240 L CB 2.292 44.364 42.059 0.022 0.000 1.352 240 L HN 0.373 nan 8.230 nan 0.000 0.410 241 V N 7.273 127.201 119.914 0.024 0.000 2.378 241 V HA 0.391 4.515 4.120 0.006 0.000 0.288 241 V C -1.644 174.473 176.094 0.038 0.000 1.016 241 V CA -1.248 61.069 62.300 0.029 0.000 0.840 241 V CB 1.436 33.275 31.823 0.026 0.000 0.994 241 V HN 0.758 nan 8.190 nan 0.000 0.431 242 P HA -0.226 nan 4.420 nan 0.000 0.224 242 P C 1.299 178.634 177.300 0.060 0.000 1.153 242 P CA 2.125 65.256 63.100 0.052 0.000 0.947 242 P CB 0.249 31.978 31.700 0.048 0.000 0.790 243 G N -3.025 105.806 108.800 0.051 0.000 3.277 243 G HA2 0.457 4.421 3.960 0.006 0.000 0.243 243 G HA3 0.457 4.421 3.960 0.006 0.000 0.243 243 G C 0.299 175.230 174.900 0.052 0.000 1.107 243 G CA 0.467 45.600 45.100 0.054 0.000 0.771 243 G HN 0.500 nan 8.290 nan 0.000 0.544 244 A N 0.025 122.873 122.820 0.046 0.000 2.242 244 A HA 0.645 4.969 4.320 0.006 0.000 0.304 244 A C 1.323 178.929 177.584 0.037 0.000 1.100 244 A CA -0.305 51.755 52.037 0.038 0.000 0.860 244 A CB 1.031 20.049 19.000 0.031 0.000 1.168 244 A HN 0.106 nan 8.150 nan 0.000 0.503 245 K N -0.286 120.131 120.400 0.029 0.000 2.097 245 K HA 0.169 4.492 4.320 0.006 0.000 0.206 245 K C 0.261 176.867 176.600 0.012 0.000 1.049 245 K CA 1.407 57.708 56.287 0.023 0.000 0.933 245 K CB -0.254 32.259 32.500 0.021 0.000 0.717 245 K HN 1.895 nan 8.250 nan 0.000 0.442 246 A N 0.925 123.751 122.820 0.010 0.000 2.434 246 A HA -0.019 4.305 4.320 0.006 0.000 0.686 246 A C -2.735 174.850 177.584 0.001 0.000 0.138 246 A CA -0.632 51.403 52.037 -0.004 0.000 0.027 246 A CB -1.321 17.663 19.000 -0.027 0.000 3.972 246 A HN 0.229 nan 8.150 nan 0.000 0.548 247 P HA 0.366 nan 4.420 nan 0.000 0.271 247 P C -0.752 176.565 177.300 0.029 0.000 1.218 247 P CA 0.047 63.159 63.100 0.019 0.000 0.780 247 P CB 0.637 32.349 31.700 0.019 0.000 0.901 248 K N 3.097 123.526 120.400 0.048 0.000 2.273 248 K HA 0.236 4.560 4.320 0.006 0.000 0.287 248 K C 0.875 177.531 176.600 0.092 0.000 1.089 248 K CA -0.231 56.105 56.287 0.081 0.000 0.909 248 K CB 0.424 32.975 32.500 0.085 0.000 1.123 248 K HN 0.495 nan 8.250 nan 0.000 0.473 249 L N 1.174 122.470 121.223 0.121 0.000 2.470 249 L HA 0.121 4.465 4.340 0.006 0.000 0.219 249 L C 0.332 177.280 176.870 0.130 0.000 1.071 249 L CA 0.178 55.084 54.840 0.109 0.000 0.850 249 L CB 0.560 42.676 42.059 0.095 0.000 1.040 249 L HN 0.108 nan 8.230 nan 0.000 0.475 250 V N 0.686 120.724 119.914 0.206 0.000 2.350 250 V HA 0.243 4.366 4.120 0.006 0.000 0.285 250 V C 0.271 176.464 176.094 0.164 0.000 1.014 250 V CA -0.705 61.684 62.300 0.148 0.000 0.831 250 V CB 1.277 33.138 31.823 0.064 0.000 1.000 250 V HN 0.264 nan 8.190 nan 0.000 0.433 251 S N 3.648 119.418 115.700 0.117 0.000 2.617 251 S HA 0.268 4.741 4.470 0.006 0.000 0.269 251 S C 0.976 175.657 174.600 0.134 0.000 1.292 251 S CA -0.585 57.688 58.200 0.121 0.000 1.010 251 S CB 0.914 64.169 63.200 0.092 0.000 0.944 251 S HN 0.595 nan 8.310 nan 0.000 0.536 252 N N 1.773 120.560 118.700 0.144 0.000 2.149 252 N HA -0.127 4.617 4.740 0.006 0.000 0.188 252 N C 2.050 177.634 175.510 0.123 0.000 1.019 252 N CA 1.676 54.833 53.050 0.179 0.000 0.857 252 N CB -0.913 37.687 38.487 0.188 0.000 0.997 252 N HN 0.855 nan 8.380 nan 0.000 0.426 253 S N 0.936 116.683 115.700 0.078 0.000 2.383 253 S HA -0.039 4.434 4.470 0.006 0.000 0.227 253 S C 2.062 176.713 174.600 0.084 0.000 1.026 253 S CA 0.415 58.629 58.200 0.023 0.000 0.981 253 S CB -0.689 62.553 63.200 0.070 0.000 0.818 253 S HN 0.257 nan 8.310 nan 0.000 0.472 254 L N 1.751 123.042 121.223 0.112 0.000 2.012 254 L HA -0.090 4.253 4.340 0.006 0.000 0.210 254 L C 2.852 179.767 176.870 0.076 0.000 1.073 254 L CA 2.124 57.036 54.840 0.121 0.000 0.748 254 L CB -0.566 41.527 42.059 0.057 0.000 0.891 254 L HN 0.487 nan 8.230 nan 0.000 0.431 255 V N -1.365 118.582 119.914 0.056 0.000 2.490 255 V HA -0.191 3.933 4.120 0.006 0.000 0.250 255 V C 2.458 178.537 176.094 -0.025 0.000 1.061 255 V CA 1.613 63.948 62.300 0.058 0.000 1.064 255 V CB -0.834 31.098 31.823 0.181 0.000 0.670 255 V HN 0.412 nan 8.190 nan 0.000 0.461 256 A N -0.372 122.309 122.820 -0.231 0.000 2.024 256 A HA -0.219 4.104 4.320 0.006 0.000 0.220 256 A C 1.960 179.276 177.584 -0.446 0.000 1.164 256 A CA 1.849 53.559 52.037 -0.544 0.000 0.643 256 A CB -0.957 17.511 19.000 -0.888 0.000 0.806 256 A HN 0.843 nan 8.150 nan 0.000 0.451 257 H N -1.624 117.380 119.070 -0.109 0.000 2.524 257 H HA 0.292 4.852 4.556 0.006 0.000 0.280 257 H C 0.282 175.575 175.328 -0.057 0.000 1.018 257 H CA 0.029 56.032 56.048 -0.074 0.000 1.165 257 H CB -0.150 29.573 29.762 -0.065 0.000 1.411 257 H HN 0.451 nan 8.280 nan 0.000 0.569 258 M N 1.046 120.653 119.600 0.012 0.000 2.359 258 M HA 0.170 4.653 4.480 0.006 0.000 0.322 258 M C 0.479 176.774 176.300 -0.008 0.000 1.166 258 M CA -0.438 54.861 55.300 -0.002 0.000 1.067 258 M CB 1.472 34.061 32.600 -0.018 0.000 1.523 258 M HN -0.077 nan 8.290 nan 0.000 0.467 259 K N 2.474 122.865 120.400 -0.015 0.000 2.489 259 K HA 0.127 4.450 4.320 0.006 0.000 0.278 259 K C -2.330 174.266 176.600 -0.008 0.000 1.000 259 K CA -1.085 55.194 56.287 -0.013 0.000 1.012 259 K CB -0.429 32.058 32.500 -0.021 0.000 0.903 259 K HN 0.311 nan 8.250 nan 0.000 0.485 260 P HA -0.022 nan 4.420 nan 0.000 0.271 260 P C 0.618 177.921 177.300 0.006 0.000 1.216 260 P CA 0.311 63.415 63.100 0.007 0.000 0.776 260 P CB 0.735 32.439 31.700 0.007 0.000 0.881 261 G N 1.200 110.010 108.800 0.015 0.000 2.176 261 G HA2 -0.168 3.795 3.960 0.006 0.000 0.253 261 G HA3 -0.168 3.795 3.960 0.006 0.000 0.253 261 G C 0.440 175.342 174.900 0.004 0.000 0.979 261 G CA 0.085 45.194 45.100 0.014 0.000 0.641 261 G HN 0.878 nan 8.290 nan 0.000 0.530 262 A N -0.580 122.236 122.820 -0.007 0.000 2.466 262 A HA 0.646 4.969 4.320 0.006 0.000 0.238 262 A C 0.728 178.289 177.584 -0.039 0.000 1.074 262 A CA 0.731 52.748 52.037 -0.033 0.000 0.774 262 A CB 1.029 19.998 19.000 -0.052 0.000 1.015 262 A HN 1.910 nan 8.150 nan 0.000 0.498 263 V N 3.362 123.236 119.914 -0.066 0.000 2.628 263 V HA 0.710 4.834 4.120 0.006 0.000 0.306 263 V C -0.969 175.019 176.094 -0.178 0.000 1.045 263 V CA -0.909 61.339 62.300 -0.087 0.000 0.905 263 V CB 1.472 33.279 31.823 -0.026 0.000 0.997 263 V HN 0.703 nan 8.190 nan 0.000 0.436 264 L N 6.560 127.611 121.223 -0.286 0.000 2.356 264 L HA 0.610 4.953 4.340 0.006 0.000 0.277 264 L C -0.710 176.062 176.870 -0.164 0.000 0.996 264 L CA -0.653 53.948 54.840 -0.399 0.000 0.822 264 L CB 1.795 43.215 42.059 -1.065 0.000 1.256 264 L HN 0.532 nan 8.230 nan 0.000 0.413 265 V N 2.022 121.946 119.914 0.017 0.000 2.384 265 V HA 0.288 4.411 4.120 0.006 0.000 0.287 265 V C -0.356 175.771 176.094 0.055 0.000 1.020 265 V CA -0.533 61.793 62.300 0.044 0.000 0.850 265 V CB 2.134 33.924 31.823 -0.055 0.000 0.987 265 V HN 0.594 nan 8.190 nan 0.000 0.436 266 D N 4.207 124.582 120.400 -0.042 0.000 2.485 266 D HA 0.386 5.030 4.640 0.006 0.000 0.229 266 D C 1.016 177.197 176.300 -0.200 0.000 1.101 266 D CA -0.241 53.562 54.000 -0.328 0.000 0.906 266 D CB 0.984 41.505 40.800 -0.466 0.000 1.019 266 D HN 0.476 nan 8.370 nan 0.000 0.516 267 I N 1.553 122.024 120.570 -0.165 0.000 2.454 267 I HA -0.168 4.006 4.170 0.006 0.000 0.254 267 I C 1.996 178.019 176.117 -0.156 0.000 1.156 267 I CA 0.594 61.823 61.300 -0.119 0.000 1.433 267 I CB -0.014 37.937 38.000 -0.082 0.000 1.082 267 I HN 0.330 nan 8.210 nan 0.000 0.432 268 A N 0.412 123.108 122.820 -0.206 0.000 2.291 268 A HA 0.032 4.356 4.320 0.006 0.000 0.220 268 A C 1.960 179.435 177.584 -0.182 0.000 1.262 268 A CA 0.241 52.168 52.037 -0.183 0.000 0.867 268 A CB -0.585 18.303 19.000 -0.188 0.000 0.888 268 A HN 0.335 nan 8.150 nan 0.000 0.487 269 I N 0.884 121.346 120.570 -0.181 0.000 2.252 269 I HA -0.114 4.060 4.170 0.006 0.000 0.245 269 I C 0.960 176.981 176.117 -0.160 0.000 1.102 269 I CA 0.868 62.083 61.300 -0.142 0.000 1.385 269 I CB -0.365 37.573 38.000 -0.104 0.000 1.064 269 I HN 0.546 nan 8.210 nan 0.000 0.414 270 D N -0.068 120.185 120.400 -0.245 0.000 2.390 270 D HA -0.050 4.594 4.640 0.006 0.000 0.236 270 D C 0.828 176.952 176.300 -0.293 0.000 1.189 270 D CA 0.194 53.951 54.000 -0.406 0.000 0.887 270 D CB 0.317 40.637 40.800 -0.800 0.000 1.198 270 D HN 0.251 nan 8.370 nan 0.000 0.444 271 Q N -0.205 119.478 119.800 -0.196 0.000 2.253 271 Q HA -0.205 4.138 4.340 0.006 0.000 0.186 271 Q C 1.137 177.114 176.000 -0.039 0.000 0.624 271 Q CA 3.088 58.864 55.803 -0.046 0.000 1.417 271 Q CB -1.567 27.151 28.738 -0.034 0.000 1.543 271 Q HN 1.366 nan 8.270 nan 0.000 0.809 272 G N -2.701 106.064 108.800 -0.058 0.000 2.545 272 G HA2 0.325 4.288 3.960 0.006 0.000 0.195 272 G HA3 0.325 4.288 3.960 0.006 0.000 0.195 272 G C 0.912 175.790 174.900 -0.036 0.000 1.009 272 G CA 0.447 45.528 45.100 -0.031 0.000 0.703 272 G HN 1.612 nan 8.290 nan 0.000 0.479 273 G N -1.506 107.246 108.800 -0.080 0.000 2.895 273 G HA2 0.238 4.202 3.960 0.006 0.000 0.686 273 G HA3 0.238 4.202 3.960 0.006 0.000 0.686 273 G C 0.947 175.771 174.900 -0.127 0.000 1.108 273 G CA 0.644 45.672 45.100 -0.119 0.000 0.761 273 G HN 2.069 nan 8.290 nan 0.000 0.611 274 C N 0.860 119.990 119.300 -0.283 0.000 3.038 274 C HA 0.706 5.170 4.460 0.006 0.000 0.279 274 C C 0.926 175.917 174.990 0.002 0.000 1.276 274 C CA -0.983 57.932 59.018 -0.172 0.000 1.697 274 C CB -1.606 26.015 27.740 -0.198 0.000 2.032 274 C HN 0.550 nan 8.230 nan 0.000 0.636 275 F N 1.510 121.503 119.950 0.072 0.000 2.422 275 F HA 0.371 4.902 4.527 0.006 0.000 0.333 275 F C 1.698 177.608 175.800 0.183 0.000 1.095 275 F CA -0.759 57.325 58.000 0.139 0.000 1.038 275 F CB 0.970 40.088 39.000 0.196 0.000 1.156 275 F HN 0.106 nan 8.300 nan 0.000 0.483 276 E N 2.375 122.791 120.200 0.360 0.000 2.085 276 E HA -0.168 4.185 4.350 0.006 0.000 0.194 276 E C 2.105 178.837 176.600 0.221 0.000 0.994 276 E CA 1.423 57.958 56.400 0.225 0.000 0.801 276 E CB -0.154 29.646 29.700 0.167 0.000 0.743 276 E HN 0.946 nan 8.360 nan 0.000 0.453 277 G N 0.140 109.110 108.800 0.284 0.000 2.848 277 G HA2 -0.049 3.914 3.960 0.006 0.000 0.208 277 G HA3 -0.049 3.914 3.960 0.006 0.000 0.208 277 G C 0.429 175.501 174.900 0.287 0.000 1.152 277 G CA -0.019 45.154 45.100 0.122 0.000 0.789 277 G HN 0.074 nan 8.290 nan 0.000 0.531 278 S N 0.646 116.626 115.700 0.468 0.000 2.562 278 S HA 0.527 5.000 4.470 0.006 0.000 0.281 278 S C 0.156 174.947 174.600 0.318 0.000 1.333 278 S CA 0.041 58.532 58.200 0.486 0.000 1.052 278 S CB 0.942 64.325 63.200 0.304 0.000 0.884 278 S HN 0.249 nan 8.310 nan 0.000 0.506 279 R N 1.765 122.491 120.500 0.377 0.000 2.626 279 R HA 0.384 4.728 4.340 0.006 0.000 0.274 279 R C -3.249 173.151 176.300 0.167 0.000 1.031 279 R CA -2.276 53.925 56.100 0.167 0.000 0.898 279 R CB 1.102 31.377 30.300 -0.043 0.000 1.222 279 R HN 0.313 nan 8.270 nan 0.000 0.455 280 P HA 0.089 nan 4.420 nan 0.000 0.267 280 P C -0.054 177.259 177.300 0.021 0.000 1.205 280 P CA 0.149 63.258 63.100 0.015 0.000 0.765 280 P CB 0.643 32.329 31.700 -0.023 0.000 0.828 281 T N -0.522 114.028 114.554 -0.007 0.000 2.905 281 T HA 0.805 5.158 4.350 0.006 0.000 0.283 281 T C -0.072 174.562 174.700 -0.110 0.000 1.031 281 T CA -0.643 61.442 62.100 -0.024 0.000 1.002 281 T CB 1.281 70.148 68.868 -0.001 0.000 1.200 281 T HN 0.422 nan 8.240 nan 0.000 0.560 282 T N -2.194 112.304 114.554 -0.092 0.000 2.916 282 T HA 0.458 4.811 4.350 0.006 0.000 0.292 282 T C 0.291 174.909 174.700 -0.137 0.000 1.064 282 T CA -0.881 61.158 62.100 -0.103 0.000 1.011 282 T CB 0.929 69.799 68.868 0.003 0.000 1.152 282 T HN 0.555 nan 8.240 nan 0.000 0.510 283 Y N 0.308 120.581 120.300 -0.046 0.000 2.315 283 Y HA -0.123 4.430 4.550 0.006 0.000 0.288 283 Y C 2.171 178.035 175.900 -0.059 0.000 1.154 283 Y CA 1.146 59.230 58.100 -0.027 0.000 1.229 283 Y CB -0.100 38.378 38.460 0.031 0.000 0.980 283 Y HN 0.655 nan 8.280 nan 0.000 0.540 284 D N -1.432 118.987 120.400 0.033 0.000 2.144 284 D HA -0.112 4.532 4.640 0.006 0.000 0.200 284 D C 0.315 176.296 176.300 -0.532 0.000 0.978 284 D CA 1.456 55.331 54.000 -0.208 0.000 0.833 284 D CB -0.073 40.605 40.800 -0.204 0.000 0.961 284 D HN 0.396 nan 8.370 nan 0.000 0.470 285 H N -0.840 118.248 119.070 0.029 0.000 2.429 285 H HA 0.161 4.720 4.556 0.006 0.000 0.231 285 H C -1.759 173.547 175.328 -0.038 0.000 1.416 285 H CA -1.065 54.994 56.048 0.018 0.000 1.443 285 H CB 1.758 31.532 29.762 0.019 0.000 1.591 285 H HN 0.078 nan 8.280 nan 0.000 0.507 286 P HA -0.077 nan 4.420 nan 0.000 0.222 286 P C 0.815 177.911 177.300 -0.340 0.000 1.153 286 P CA 0.849 63.747 63.100 -0.336 0.000 0.798 286 P CB 0.545 31.968 31.700 -0.461 0.000 0.796 287 T N -1.951 112.540 114.554 -0.106 0.000 2.924 287 T HA 0.660 5.013 4.350 0.006 0.000 0.291 287 T C -0.591 174.174 174.700 0.110 0.000 1.045 287 T CA -0.796 61.255 62.100 -0.082 0.000 1.015 287 T CB 1.813 70.651 68.868 -0.050 0.000 1.103 287 T HN 0.075 nan 8.240 nan 0.000 0.496 288 F N -1.118 118.858 119.950 0.044 0.000 2.711 288 F HA 0.880 5.410 4.527 0.006 0.000 0.313 288 F C -0.901 174.910 175.800 0.018 0.000 1.141 288 F CA -1.812 56.196 58.000 0.012 0.000 0.941 288 F CB 0.845 39.823 39.000 -0.038 0.000 1.349 288 F HN 0.879 nan 8.300 nan 0.000 0.464 289 A N 1.051 124.001 122.820 0.218 0.000 2.306 289 A HA 0.794 5.117 4.320 0.006 0.000 0.314 289 A C -1.309 176.278 177.584 0.005 0.000 1.164 289 A CA -0.748 51.334 52.037 0.076 0.000 0.822 289 A CB 1.177 20.210 19.000 0.055 0.000 1.130 289 A HN 1.007 nan 8.150 nan 0.000 0.496 290 V N 4.070 123.925 119.914 -0.098 0.000 2.509 290 V HA 0.322 4.446 4.120 0.006 0.000 0.289 290 V C -0.406 175.654 176.094 -0.057 0.000 1.026 290 V CA -0.528 61.630 62.300 -0.237 0.000 0.872 290 V CB 0.869 32.338 31.823 -0.590 0.000 1.017 290 V HN 1.035 nan 8.190 nan 0.000 0.436 291 H N 4.188 123.237 119.070 -0.034 0.000 2.527 291 H HA -0.184 4.376 4.556 0.006 0.000 0.321 291 H C 0.862 176.185 175.328 -0.009 0.000 1.092 291 H CA 1.083 57.116 56.048 -0.026 0.000 1.118 291 H CB -0.900 28.839 29.762 -0.039 0.000 1.536 291 H HN 1.039 nan 8.280 nan 0.000 0.407 292 D N -2.699 117.753 120.400 0.086 0.000 2.792 292 D HA -0.156 4.488 4.640 0.006 0.000 0.192 292 D C 0.889 177.231 176.300 0.070 0.000 1.007 292 D CA 1.782 55.822 54.000 0.067 0.000 1.020 292 D CB -1.174 39.658 40.800 0.055 0.000 1.089 292 D HN 0.706 nan 8.370 nan 0.000 0.438 293 T N -1.519 113.097 114.554 0.103 0.000 2.912 293 T HA 0.619 4.972 4.350 0.006 0.000 0.280 293 T C -0.101 174.681 174.700 0.136 0.000 0.989 293 T CA -0.915 61.252 62.100 0.112 0.000 0.995 293 T CB 2.441 71.395 68.868 0.143 0.000 1.077 293 T HN 0.057 nan 8.240 nan 0.000 0.531 294 L N 1.297 122.589 121.223 0.114 0.000 2.313 294 L HA 0.619 4.963 4.340 0.006 0.000 0.283 294 L C -1.363 175.566 176.870 0.099 0.000 1.013 294 L CA -0.876 54.022 54.840 0.096 0.000 0.816 294 L CB 0.751 42.846 42.059 0.060 0.000 1.236 294 L HN 0.760 nan 8.230 nan 0.000 0.419 295 F N 4.346 124.109 119.950 -0.310 0.000 2.421 295 F HA 0.364 4.894 4.527 0.006 0.000 0.337 295 F C -0.858 174.737 175.800 -0.341 0.000 1.105 295 F CA -0.446 57.315 58.000 -0.398 0.000 1.049 295 F CB 1.357 39.849 39.000 -0.847 0.000 1.139 295 F HN 0.408 nan 8.300 nan 0.000 0.479 296 Y N 3.133 123.298 120.300 -0.225 0.000 2.326 296 Y HA 0.403 4.957 4.550 0.006 0.000 0.331 296 Y C -0.541 175.277 175.900 -0.138 0.000 0.962 296 Y CA -0.703 57.275 58.100 -0.203 0.000 1.167 296 Y CB 1.262 39.584 38.460 -0.229 0.000 1.148 296 Y HN 0.655 nan 8.280 nan 0.000 0.463 297 C N 5.785 124.944 119.300 -0.236 0.000 3.144 297 C HA 0.261 4.725 4.460 0.006 0.000 0.253 297 C C -0.495 174.395 174.990 -0.167 0.000 2.010 297 C CA -0.729 58.236 59.018 -0.087 0.000 1.698 297 C CB -1.023 26.760 27.740 0.071 0.000 3.346 297 C HN 0.625 nan 8.230 nan 0.000 0.449 298 V N 2.716 122.434 119.914 -0.327 0.000 2.458 298 V HA 0.315 4.438 4.120 0.006 0.000 0.287 298 V C 1.107 177.076 176.094 -0.210 0.000 1.009 298 V CA 0.445 62.530 62.300 -0.358 0.000 1.091 298 V CB -0.334 31.095 31.823 -0.655 0.000 0.960 298 V HN 0.638 nan 8.190 nan 0.000 0.476 299 A N 5.275 127.993 122.820 -0.170 0.000 2.346 299 A HA 0.391 4.715 4.320 0.006 0.000 0.255 299 A C 1.310 178.818 177.584 -0.127 0.000 1.113 299 A CA 0.294 52.245 52.037 -0.144 0.000 0.798 299 A CB -0.158 18.770 19.000 -0.118 0.000 1.073 299 A HN 1.771 nan 8.150 nan 0.000 0.502 300 N N -0.711 117.934 118.700 -0.093 0.000 2.714 300 N HA -0.238 4.505 4.740 0.006 0.000 0.250 300 N C 0.467 176.017 175.510 0.067 0.000 1.117 300 N CA 1.951 54.993 53.050 -0.013 0.000 0.719 300 N CB -1.987 36.514 38.487 0.024 0.000 1.081 300 N HN 0.722 nan 8.380 nan 0.000 0.557 301 M N -0.275 119.341 119.600 0.027 0.000 2.089 301 M HA -0.138 4.346 4.480 0.006 0.000 0.257 301 M C -0.785 175.680 176.300 0.274 0.000 1.071 301 M CA 2.785 58.177 55.300 0.155 0.000 1.096 301 M CB -1.111 31.548 32.600 0.098 0.000 1.330 301 M HN 0.171 nan 8.290 nan 0.000 0.403 302 P HA -0.099 nan 4.420 nan 0.000 0.223 302 P C 0.794 178.202 177.300 0.181 0.000 1.144 302 P CA 1.491 64.678 63.100 0.146 0.000 0.783 302 P CB -0.249 31.509 31.700 0.096 0.000 0.771 303 A N 0.211 123.174 122.820 0.238 0.000 2.019 303 A HA -0.171 4.152 4.320 0.006 0.000 0.219 303 A C 2.186 179.925 177.584 0.258 0.000 1.164 303 A CA 1.984 54.169 52.037 0.245 0.000 0.644 303 A CB -1.398 17.740 19.000 0.230 0.000 0.805 303 A HN 0.360 nan 8.150 nan 0.000 0.449 304 S N -0.651 115.111 115.700 0.103 0.000 2.607 304 S HA 0.145 4.619 4.470 0.006 0.000 0.224 304 S C 0.604 175.177 174.600 -0.046 0.000 0.969 304 S CA 0.634 58.776 58.200 -0.097 0.000 0.927 304 S CB -0.475 62.437 63.200 -0.481 0.000 0.772 304 S HN 1.044 nan 8.310 nan 0.000 0.533 305 V N -2.108 117.825 119.914 0.033 0.000 2.562 305 V HA 0.479 4.602 4.120 0.006 0.000 0.274 305 V C -2.135 173.993 176.094 0.057 0.000 1.075 305 V CA -1.601 60.710 62.300 0.018 0.000 1.204 305 V CB 0.622 32.461 31.823 0.026 0.000 1.478 305 V HN 0.029 nan 8.190 nan 0.000 0.622 306 P HA -0.110 nan 4.420 nan 0.000 0.220 306 P C 1.451 178.820 177.300 0.116 0.000 1.148 306 P CA 1.230 64.390 63.100 0.099 0.000 0.803 306 P CB 0.546 32.316 31.700 0.116 0.000 0.782 307 K N -0.433 120.030 120.400 0.107 0.000 2.147 307 K HA -0.070 4.254 4.320 0.006 0.000 0.205 307 K C 1.926 178.675 176.600 0.248 0.000 1.049 307 K CA 1.782 58.178 56.287 0.182 0.000 0.936 307 K CB -0.507 32.036 32.500 0.071 0.000 0.722 307 K HN 0.104 nan 8.250 nan 0.000 0.446 308 T N -0.939 113.708 114.554 0.155 0.000 2.901 308 T HA -0.061 4.292 4.350 0.006 0.000 0.252 308 T C 1.881 176.684 174.700 0.171 0.000 1.035 308 T CA 1.177 63.364 62.100 0.147 0.000 1.142 308 T CB -0.111 68.806 68.868 0.082 0.000 0.869 308 T HN 0.340 nan 8.240 nan 0.000 0.442 309 S N 1.425 117.203 115.700 0.130 0.000 2.395 309 S HA -0.082 4.392 4.470 0.006 0.000 0.225 309 S C 2.176 176.820 174.600 0.073 0.000 1.027 309 S CA 1.105 59.368 58.200 0.105 0.000 0.965 309 S CB -1.114 62.148 63.200 0.103 0.000 0.812 309 S HN 0.369 nan 8.310 nan 0.000 0.482 310 T N 1.607 116.177 114.554 0.027 0.000 2.665 310 T HA -0.124 4.230 4.350 0.006 0.000 0.268 310 T C 1.433 175.995 174.700 -0.229 0.000 1.035 310 T CA 1.999 64.024 62.100 -0.126 0.000 1.151 310 T CB -0.660 68.063 68.868 -0.242 0.000 0.862 310 T HN 0.563 nan 8.240 nan 0.000 0.438 311 Y N 1.265 121.588 120.300 0.039 0.000 2.200 311 Y HA 0.037 4.590 4.550 0.006 0.000 0.290 311 Y C 2.775 178.690 175.900 0.026 0.000 1.137 311 Y CA 0.722 58.839 58.100 0.028 0.000 1.163 311 Y CB -0.691 37.781 38.460 0.020 0.000 0.988 311 Y HN 0.191 nan 8.280 nan 0.000 0.518 312 A N -0.151 122.765 122.820 0.160 0.000 1.902 312 A HA -0.182 4.142 4.320 0.006 0.000 0.217 312 A C 2.156 179.772 177.584 0.054 0.000 1.181 312 A CA 1.694 53.793 52.037 0.103 0.000 0.623 312 A CB -0.999 18.058 19.000 0.096 0.000 0.818 312 A HN 0.435 nan 8.150 nan 0.000 0.443 313 L N 0.386 121.625 121.223 0.026 0.000 2.005 313 L HA -0.112 4.232 4.340 0.006 0.000 0.207 313 L C 2.745 179.560 176.870 -0.091 0.000 1.072 313 L CA 3.045 57.864 54.840 -0.035 0.000 0.744 313 L CB -1.031 41.016 42.059 -0.020 0.000 0.895 313 L HN 0.543 nan 8.230 nan 0.000 0.433 314 T N -3.359 111.155 114.554 -0.066 0.000 2.951 314 T HA -0.095 4.259 4.350 0.006 0.000 0.268 314 T C 1.761 176.458 174.700 -0.005 0.000 1.073 314 T CA 1.043 63.109 62.100 -0.057 0.000 1.134 314 T CB -0.701 68.135 68.868 -0.055 0.000 0.884 314 T HN 0.322 nan 8.240 nan 0.000 0.479 315 N N 2.414 121.133 118.700 0.031 0.000 2.205 315 N HA 0.019 4.763 4.740 0.006 0.000 0.186 315 N C 2.043 177.576 175.510 0.037 0.000 1.015 315 N CA 1.533 54.613 53.050 0.049 0.000 0.862 315 N CB -0.629 37.900 38.487 0.071 0.000 0.986 315 N HN 0.680 nan 8.380 nan 0.000 0.429 316 A N 0.198 123.030 122.820 0.020 0.000 1.911 316 A HA -0.033 4.290 4.320 0.006 0.000 0.212 316 A C 2.362 179.994 177.584 0.081 0.000 1.189 316 A CA 1.684 53.746 52.037 0.042 0.000 0.639 316 A CB -0.912 18.092 19.000 0.007 0.000 0.839 316 A HN 0.452 nan 8.150 nan 0.000 0.449 317 T N -3.031 111.505 114.554 -0.031 0.000 2.812 317 T HA -0.133 4.220 4.350 0.006 0.000 0.264 317 T C 1.874 176.666 174.700 0.154 0.000 1.042 317 T CA 1.554 63.647 62.100 -0.012 0.000 1.140 317 T CB -0.399 68.288 68.868 -0.301 0.000 0.870 317 T HN 0.082 nan 8.240 nan 0.000 0.445 318 M N 2.227 121.870 119.600 0.072 0.000 2.147 318 M HA -0.045 4.438 4.480 0.006 0.000 0.253 318 M C -0.581 175.748 176.300 0.048 0.000 1.075 318 M CA 1.421 56.759 55.300 0.063 0.000 1.085 318 M CB -2.473 30.148 32.600 0.035 0.000 1.305 318 M HN 0.252 nan 8.290 nan 0.000 0.409 319 P HA -0.148 nan 4.420 nan 0.000 0.219 319 P C 1.209 178.408 177.300 -0.168 0.000 1.146 319 P CA 1.369 64.389 63.100 -0.132 0.000 0.808 319 P CB -0.283 31.266 31.700 -0.252 0.000 0.779 320 Y N -1.492 118.851 120.300 0.071 0.000 2.314 320 Y HA -0.082 4.471 4.550 0.005 0.000 0.294 320 Y C 2.391 178.339 175.900 0.079 0.000 1.119 320 Y CA 0.543 58.701 58.100 0.098 0.000 1.179 320 Y CB -1.274 37.323 38.460 0.229 0.000 1.025 320 Y HN -0.275 nan 8.280 nan 0.000 0.541 321 V N 0.329 120.422 119.914 0.298 0.000 2.332 321 V HA -0.319 3.805 4.120 0.006 0.000 0.248 321 V C 2.216 178.313 176.094 0.005 0.000 1.055 321 V CA 1.834 64.242 62.300 0.180 0.000 1.038 321 V CB -0.772 31.146 31.823 0.159 0.000 0.651 321 V HN 0.389 nan 8.190 nan 0.000 0.450 322 L N -0.645 120.567 121.223 -0.019 0.000 2.056 322 L HA -0.174 4.170 4.340 0.006 0.000 0.207 322 L C 2.582 179.364 176.870 -0.146 0.000 1.078 322 L CA 1.617 56.406 54.840 -0.087 0.000 0.749 322 L CB -0.621 41.404 42.059 -0.056 0.000 0.901 322 L HN 0.349 nan 8.230 nan 0.000 0.433 323 E N 0.199 120.329 120.200 -0.118 0.000 2.058 323 E HA -0.247 4.106 4.350 0.006 0.000 0.194 323 E C 2.367 178.885 176.600 -0.138 0.000 0.997 323 E CA 1.260 57.578 56.400 -0.137 0.000 0.801 323 E CB -0.117 29.562 29.700 -0.034 0.000 0.746 323 E HN 0.429 nan 8.360 nan 0.000 0.450 324 L N 0.206 121.370 121.223 -0.098 0.000 1.994 324 L HA -0.223 4.121 4.340 0.006 0.000 0.208 324 L C 2.591 179.387 176.870 -0.123 0.000 1.071 324 L CA 1.215 55.995 54.840 -0.100 0.000 0.745 324 L CB -0.449 41.520 42.059 -0.149 0.000 0.892 324 L HN 0.167 nan 8.230 nan 0.000 0.431 325 A N -0.508 122.186 122.820 -0.211 0.000 1.902 325 A HA -0.239 4.085 4.320 0.006 0.000 0.217 325 A C 1.900 179.367 177.584 -0.195 0.000 1.181 325 A CA 2.050 53.863 52.037 -0.373 0.000 0.623 325 A CB -0.507 18.024 19.000 -0.781 0.000 0.818 325 A HN 0.370 nan 8.150 nan 0.000 0.443 326 D N -1.441 118.859 120.400 -0.167 0.000 2.183 326 D HA -0.060 4.583 4.640 0.006 0.000 0.203 326 D C 1.199 177.469 176.300 -0.050 0.000 0.969 326 D CA 1.128 55.067 54.000 -0.101 0.000 0.842 326 D CB -0.133 40.388 40.800 -0.465 0.000 0.957 326 D HN 0.585 nan 8.370 nan 0.000 0.484 327 H N -1.244 117.834 119.070 0.012 0.000 2.986 327 H HA 0.411 4.969 4.556 0.003 0.000 0.267 327 H C 1.118 176.409 175.328 -0.061 0.000 1.072 327 H CA 0.479 56.510 56.048 -0.028 0.000 1.202 327 H CB 0.536 30.269 29.762 -0.047 0.000 1.535 327 H HN 0.057 nan 8.280 nan 0.000 0.522 328 G N 1.497 110.329 108.800 0.054 0.000 2.825 328 G HA2 -0.257 3.706 3.960 0.006 0.000 0.684 328 G HA3 -0.257 3.706 3.960 0.006 0.000 0.684 328 G C 1.183 176.061 174.900 -0.037 0.000 1.528 328 G CA -0.029 45.080 45.100 0.015 0.000 0.963 328 G HN 0.447 nan 8.290 nan 0.000 0.577 329 W N 1.661 122.912 121.300 -0.083 0.000 2.333 329 W HA -0.071 4.591 4.660 0.003 0.000 0.316 329 W C 1.297 177.752 176.519 -0.107 0.000 1.215 329 W CA 1.187 58.457 57.345 -0.125 0.000 1.278 329 W CB -0.647 28.714 29.460 -0.166 0.000 1.154 329 W HN 0.881 nan 8.180 nan 0.000 0.486 330 R N 1.241 120.933 120.500 -1.345 0.000 2.340 330 R HA 0.525 4.868 4.340 0.006 0.000 0.300 330 R C 0.369 176.343 176.300 -0.543 0.000 1.069 330 R CA 0.601 56.058 56.100 -1.071 0.000 0.984 330 R CB 1.346 30.698 30.300 -1.580 0.000 1.003 330 R HN 0.305 nan 8.270 nan 0.000 0.459 331 A N 2.365 124.998 122.820 -0.313 0.000 1.625 331 A HA -0.247 4.077 4.320 0.006 0.000 0.207 331 A C 1.737 179.260 177.584 -0.103 0.000 0.592 331 A CA 0.583 52.503 52.037 -0.195 0.000 1.211 331 A CB -2.257 16.627 19.000 -0.194 0.000 1.421 331 A HN 1.034 nan 8.150 nan 0.000 0.712 332 A N -0.801 121.991 122.820 -0.047 0.000 1.883 332 A HA -0.107 4.217 4.320 0.006 0.000 0.217 332 A C 2.223 179.813 177.584 0.010 0.000 1.186 332 A CA 2.598 54.654 52.037 0.031 0.000 0.624 332 A CB -1.316 17.704 19.000 0.032 0.000 0.822 332 A HN 1.463 nan 8.150 nan 0.000 0.444 333 C N -1.791 117.496 119.300 -0.021 0.000 2.464 333 C HA 0.101 4.564 4.460 0.006 0.000 0.278 333 C C 2.740 177.719 174.990 -0.019 0.000 1.375 333 C CA 0.776 59.796 59.018 0.003 0.000 1.761 333 C CB -1.239 26.527 27.740 0.043 0.000 1.944 333 C HN 0.637 nan 8.230 nan 0.000 0.509 334 R N 0.917 121.378 120.500 -0.065 0.000 2.093 334 R HA -0.072 4.271 4.340 0.006 0.000 0.224 334 R C 2.198 178.475 176.300 -0.039 0.000 1.101 334 R CA 1.431 57.495 56.100 -0.061 0.000 0.979 334 R CB -0.100 30.141 30.300 -0.098 0.000 0.877 334 R HN 0.450 nan 8.270 nan 0.000 0.441 335 S N 0.474 116.152 115.700 -0.037 0.000 2.406 335 S HA -0.066 4.407 4.470 0.006 0.000 0.228 335 S C 0.707 175.314 174.600 0.011 0.000 1.020 335 S CA 0.649 58.837 58.200 -0.019 0.000 0.965 335 S CB -0.038 63.153 63.200 -0.016 0.000 0.798 335 S HN 0.228 nan 8.310 nan 0.000 0.488 336 N N 0.907 119.626 118.700 0.031 0.000 2.623 336 N HA 0.326 5.070 4.740 0.006 0.000 0.256 336 N C -2.638 172.914 175.510 0.069 0.000 1.045 336 N CA -2.231 50.858 53.050 0.064 0.000 0.863 336 N CB 1.521 40.070 38.487 0.104 0.000 1.182 336 N HN -0.150 nan 8.380 nan 0.000 0.523 337 P HA -0.076 nan 4.420 nan 0.000 0.218 337 P C 0.870 178.209 177.300 0.064 0.000 1.148 337 P CA 1.027 64.157 63.100 0.050 0.000 0.822 337 P CB 0.377 32.101 31.700 0.041 0.000 0.784 338 A N -0.822 122.053 122.820 0.092 0.000 1.930 338 A HA -0.126 4.198 4.320 0.006 0.000 0.217 338 A C 2.202 179.829 177.584 0.071 0.000 1.175 338 A CA 1.079 53.173 52.037 0.094 0.000 0.627 338 A CB -1.523 17.564 19.000 0.145 0.000 0.815 338 A HN 0.154 nan 8.150 nan 0.000 0.443 339 L N -0.828 120.458 121.223 0.105 0.000 2.072 339 L HA -0.117 4.226 4.340 0.006 0.000 0.205 339 L C 2.957 179.849 176.870 0.037 0.000 1.079 339 L CA 1.098 55.974 54.840 0.060 0.000 0.752 339 L CB -0.425 41.702 42.059 0.114 0.000 0.906 339 L HN 0.434 nan 8.230 nan 0.000 0.436 340 A N 0.021 122.871 122.820 0.049 0.000 1.917 340 A HA -0.272 4.051 4.320 0.006 0.000 0.219 340 A C 2.185 179.794 177.584 0.041 0.000 1.182 340 A CA 1.904 53.969 52.037 0.047 0.000 0.633 340 A CB -0.427 18.598 19.000 0.042 0.000 0.819 340 A HN 0.397 nan 8.150 nan 0.000 0.448 341 K N -0.984 119.439 120.400 0.038 0.000 2.439 341 K HA -0.037 4.286 4.320 0.006 0.000 0.197 341 K C 1.754 178.373 176.600 0.031 0.000 1.041 341 K CA 0.692 57.000 56.287 0.035 0.000 0.970 341 K CB -0.200 32.321 32.500 0.036 0.000 0.773 341 K HN 0.493 nan 8.250 nan 0.000 0.479 342 G N 0.858 109.675 108.800 0.030 0.000 2.777 342 G HA2 -0.011 3.953 3.960 0.006 0.000 0.211 342 G HA3 -0.011 3.953 3.960 0.006 0.000 0.211 342 G C 0.516 175.428 174.900 0.020 0.000 1.149 342 G CA -0.300 44.821 45.100 0.035 0.000 0.785 342 G HN 0.091 nan 8.290 nan 0.000 0.536 343 L N 1.833 123.064 121.223 0.014 0.000 2.534 343 L HA 0.101 4.445 4.340 0.006 0.000 0.271 343 L C 0.950 177.814 176.870 -0.009 0.000 1.178 343 L CA -0.196 54.642 54.840 -0.004 0.000 0.907 343 L CB 1.280 43.356 42.059 0.029 0.000 1.164 343 L HN 0.117 nan 8.230 nan 0.000 0.482 344 S N 0.596 116.276 115.700 -0.033 0.000 2.613 344 S HA 0.133 4.606 4.470 0.006 0.000 0.235 344 S C 0.356 174.936 174.600 -0.032 0.000 1.073 344 S CA -0.090 58.095 58.200 -0.025 0.000 0.899 344 S CB 1.046 64.231 63.200 -0.026 0.000 0.818 344 S HN 0.663 nan 8.310 nan 0.000 0.484 345 T N 1.651 116.170 114.554 -0.058 0.000 3.105 345 T HA 0.418 4.771 4.350 0.006 0.000 0.321 345 T C -1.938 172.721 174.700 -0.067 0.000 1.135 345 T CA -0.378 61.686 62.100 -0.061 0.000 1.053 345 T CB 1.505 70.329 68.868 -0.074 0.000 1.133 345 T HN 0.349 nan 8.240 nan 0.000 0.463 346 H N 2.713 121.673 119.070 -0.183 0.000 3.128 346 H HA 0.170 4.729 4.556 0.005 0.000 0.336 346 H C -0.675 174.570 175.328 -0.139 0.000 1.026 346 H CA -0.491 55.406 56.048 -0.251 0.000 1.376 346 H CB 1.082 30.654 29.762 -0.317 0.000 1.882 346 H HN 0.845 nan 8.280 nan 0.000 0.479 347 E N 3.288 123.165 120.200 -0.539 0.000 2.183 347 E HA -0.257 4.097 4.350 0.006 0.000 0.196 347 E C 0.904 177.411 176.600 -0.155 0.000 1.364 347 E CA 1.000 57.193 56.400 -0.345 0.000 0.700 347 E CB -1.398 28.038 29.700 -0.441 0.000 1.106 347 E HN 1.097 nan 8.360 nan 0.000 0.347 348 G N -1.137 107.599 108.800 -0.107 0.000 2.184 348 G HA2 -0.313 3.651 3.960 0.006 0.000 0.264 348 G HA3 -0.313 3.651 3.960 0.006 0.000 0.264 348 G C 0.286 175.157 174.900 -0.048 0.000 0.975 348 G CA 0.386 45.448 45.100 -0.063 0.000 0.642 348 G HN 1.007 nan 8.290 nan 0.000 0.536 349 A N -0.028 122.764 122.820 -0.047 0.000 2.276 349 A HA 0.766 5.089 4.320 0.006 0.000 0.316 349 A C -0.058 177.520 177.584 -0.009 0.000 1.229 349 A CA -0.511 51.517 52.037 -0.015 0.000 0.851 349 A CB 1.208 20.214 19.000 0.011 0.000 1.165 349 A HN 1.272 nan 8.150 nan 0.000 0.513 350 L N 3.573 124.793 121.223 -0.005 0.000 2.315 350 L HA 0.354 4.697 4.340 0.006 0.000 0.283 350 L C 0.266 177.141 176.870 0.009 0.000 1.089 350 L CA 0.131 54.968 54.840 -0.004 0.000 0.833 350 L CB 0.252 42.307 42.059 -0.006 0.000 1.170 350 L HN 0.721 nan 8.230 nan 0.000 0.442 351 L N 3.329 124.558 121.223 0.010 0.000 2.607 351 L HA 0.253 4.596 4.340 0.006 0.000 0.228 351 L C 0.668 177.551 176.870 0.021 0.000 1.123 351 L CA 0.106 54.959 54.840 0.022 0.000 0.890 351 L CB -0.069 42.006 42.059 0.028 0.000 1.103 351 L HN 0.718 nan 8.230 nan 0.000 0.468 352 S N -0.536 115.173 115.700 0.015 0.000 2.478 352 S HA 0.194 4.667 4.470 0.006 0.000 0.312 352 S C 0.775 175.386 174.600 0.018 0.000 1.094 352 S CA -0.646 57.565 58.200 0.018 0.000 1.081 352 S CB 1.908 65.118 63.200 0.016 0.000 1.007 352 S HN 0.255 nan 8.310 nan 0.000 0.475 353 E N 3.548 123.761 120.200 0.021 0.000 2.072 353 E HA -0.082 4.271 4.350 0.006 0.000 0.191 353 E C 1.754 178.366 176.600 0.021 0.000 0.985 353 E CA 0.695 57.107 56.400 0.020 0.000 0.801 353 E CB 0.071 29.784 29.700 0.022 0.000 0.750 353 E HN 0.624 nan 8.360 nan 0.000 0.452 354 R N 0.208 120.722 120.500 0.023 0.000 2.081 354 R HA -0.102 4.242 4.340 0.006 0.000 0.235 354 R C 2.440 178.755 176.300 0.024 0.000 1.131 354 R CA 0.990 57.105 56.100 0.025 0.000 0.960 354 R CB -0.739 29.578 30.300 0.029 0.000 0.856 354 R HN 0.158 nan 8.270 nan 0.000 0.436 355 V N 1.522 121.450 119.914 0.023 0.000 2.255 355 V HA -0.278 3.846 4.120 0.006 0.000 0.247 355 V C 2.639 178.742 176.094 0.016 0.000 1.051 355 V CA 2.062 64.375 62.300 0.021 0.000 1.018 355 V CB -0.949 30.884 31.823 0.018 0.000 0.641 355 V HN 0.366 nan 8.190 nan 0.000 0.445 356 A N -0.261 122.567 122.820 0.013 0.000 1.883 356 A HA -0.263 4.060 4.320 0.006 0.000 0.217 356 A C 2.402 179.993 177.584 0.012 0.000 1.186 356 A CA 2.730 54.773 52.037 0.010 0.000 0.624 356 A CB -1.172 17.835 19.000 0.011 0.000 0.822 356 A HN 0.521 nan 8.150 nan 0.000 0.444 357 T N 0.256 114.819 114.554 0.014 0.000 2.684 357 T HA -0.147 4.206 4.350 0.006 0.000 0.267 357 T C 1.465 176.174 174.700 0.015 0.000 1.036 357 T CA 1.724 63.833 62.100 0.015 0.000 1.148 357 T CB -0.466 68.412 68.868 0.017 0.000 0.863 357 T HN 0.482 nan 8.240 nan 0.000 0.436 358 D N 0.877 121.287 120.400 0.017 0.000 2.183 358 D HA 0.052 4.696 4.640 0.006 0.000 0.203 358 D C 1.728 178.036 176.300 0.014 0.000 0.969 358 D CA 0.530 54.540 54.000 0.017 0.000 0.842 358 D CB -0.236 40.577 40.800 0.021 0.000 0.957 358 D HN 0.320 nan 8.370 nan 0.000 0.484 359 L N -0.122 121.108 121.223 0.012 0.000 2.627 359 L HA 0.205 4.549 4.340 0.006 0.000 0.233 359 L C 1.279 178.152 176.870 0.006 0.000 1.144 359 L CA -0.029 54.816 54.840 0.008 0.000 0.892 359 L CB -0.728 41.334 42.059 0.005 0.000 1.039 359 L HN 0.065 nan 8.230 nan 0.000 0.442 360 G N -0.514 108.291 108.800 0.007 0.000 2.645 360 G HA2 -0.336 3.627 3.960 0.006 0.000 0.239 360 G HA3 -0.336 3.627 3.960 0.006 0.000 0.239 360 G C 0.877 175.779 174.900 0.004 0.000 1.331 360 G CA 0.239 45.343 45.100 0.006 0.000 0.890 360 G HN 0.114 nan 8.290 nan 0.000 0.572 361 V N 0.080 119.996 119.914 0.003 0.000 2.241 361 V HA -0.243 3.881 4.120 0.006 0.000 0.256 361 V C 1.085 177.180 176.094 0.002 0.000 1.060 361 V CA 5.212 67.513 62.300 0.002 0.000 1.065 361 V CB -2.269 29.554 31.823 -0.000 0.000 0.685 361 V HN 1.084 nan 8.190 nan 0.000 0.467 362 P HA -0.278 nan 4.420 nan 0.000 0.227 362 P C 0.562 177.862 177.300 -0.000 0.000 0.926 362 P CA 4.325 67.422 63.100 -0.004 0.000 1.077 362 P CB -0.606 31.091 31.700 -0.006 0.000 0.699 363 F N -5.431 114.521 119.950 0.003 0.000 2.186 363 F HA 0.155 4.685 4.527 0.006 0.000 0.318 363 F C 0.337 176.142 175.800 0.008 0.000 1.180 363 F CA -1.206 56.798 58.000 0.006 0.000 0.910 363 F CB -2.043 36.961 39.000 0.005 0.000 4.120 363 F HN 0.112 nan 8.300 nan 0.000 0.146 364 T N 1.439 116.000 114.554 0.012 0.000 2.882 364 T HA 0.620 4.973 4.350 0.006 0.000 0.287 364 T C -0.548 174.164 174.700 0.019 0.000 1.014 364 T CA 0.185 62.294 62.100 0.016 0.000 1.049 364 T CB 1.904 70.783 68.868 0.019 0.000 1.001 364 T HN 0.897 nan 8.240 nan 0.000 0.525 365 E N 1.530 121.745 120.200 0.025 0.000 2.222 365 E HA 0.383 4.736 4.350 0.006 0.000 0.267 365 E C -1.943 174.680 176.600 0.039 0.000 0.884 365 E CA -2.339 54.081 56.400 0.034 0.000 0.764 365 E CB 1.675 31.401 29.700 0.044 0.000 1.169 365 E HN 0.281 nan 8.360 nan 0.000 0.413 366 P HA 0.101 nan 4.420 nan 0.000 0.215 366 P C -0.314 177.014 177.300 0.047 0.000 1.160 366 P CA 0.987 64.109 63.100 0.038 0.000 0.869 366 P CB 0.462 32.182 31.700 0.032 0.000 0.782 367 A N -1.473 121.381 122.820 0.057 0.000 2.126 367 A HA 0.080 4.403 4.320 0.006 0.000 0.228 367 A C 0.775 178.390 177.584 0.052 0.000 2.886 367 A CA 0.269 52.344 52.037 0.063 0.000 1.917 367 A CB -1.929 17.101 19.000 0.050 0.000 0.205 367 A HN 0.162 nan 8.150 nan 0.000 0.806 368 S N -1.192 114.543 115.700 0.057 0.000 2.572 368 S HA 0.443 4.917 4.470 0.006 0.000 0.228 368 S C 1.483 176.128 174.600 0.076 0.000 0.963 368 S CA 0.841 59.072 58.200 0.051 0.000 0.939 368 S CB 0.106 63.332 63.200 0.045 0.000 0.804 368 S HN 1.702 nan 8.310 nan 0.000 0.480 369 V N 0.846 120.826 119.914 0.111 0.000 3.235 369 V HA 0.444 4.568 4.120 0.006 0.000 0.259 369 V C 1.968 178.133 176.094 0.117 0.000 1.133 369 V CA 0.989 63.396 62.300 0.178 0.000 1.128 369 V CB -0.585 31.405 31.823 0.279 0.000 0.757 369 V HN 0.531 nan 8.190 nan 0.000 0.469 370 L N 0.362 121.617 121.223 0.053 0.000 2.591 370 L HA 0.554 4.897 4.340 0.006 0.000 0.228 370 L C 1.266 178.107 176.870 -0.048 0.000 1.133 370 L CA 0.484 55.301 54.840 -0.038 0.000 0.880 370 L CB -0.785 41.258 42.059 -0.026 0.000 1.033 370 L HN 0.604 nan 8.230 nan 0.000 0.450 371 A N 0.000 122.815 122.820 -0.009 0.000 2.254 371 A HA 0.000 4.323 4.320 0.006 0.000 0.244 371 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 371 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486