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 2vhw_1_F 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 AHH 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 0.000 176.354 176.300 0.091 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 0.954 121.469 120.500 0.025 0.000 2.229 2 R HA 0.717 5.056 4.340 -0.002 0.000 0.328 2 R C -1.140 175.135 176.300 -0.042 0.000 1.009 2 R CA -0.815 55.285 56.100 0.001 0.000 0.864 2 R CB 1.993 32.291 30.300 -0.002 0.000 1.085 2 R HN 0.537 nan 8.270 nan 0.000 0.453 3 V N 2.747 122.627 119.914 -0.057 0.000 2.417 3 V HA 0.790 4.908 4.120 -0.002 0.000 0.291 3 V C -0.324 175.705 176.094 -0.108 0.000 1.024 3 V CA -0.291 61.955 62.300 -0.090 0.000 0.861 3 V CB 1.544 33.307 31.823 -0.101 0.000 0.985 3 V HN 0.834 nan 8.190 nan 0.000 0.436 4 G N 6.140 114.853 108.800 -0.145 0.000 2.461 4 G HA2 0.707 4.666 3.960 -0.002 0.000 0.323 4 G HA3 0.707 4.666 3.960 -0.002 0.000 0.323 4 G C -1.438 173.318 174.900 -0.239 0.000 1.229 4 G CA -0.586 44.402 45.100 -0.187 0.000 0.941 4 G HN 0.708 nan 8.290 nan 0.000 0.477 5 I N 4.043 124.472 120.570 -0.234 0.000 2.466 5 I HA 0.330 4.499 4.170 -0.002 0.000 0.279 5 I C -2.148 173.850 176.117 -0.198 0.000 1.033 5 I CA -1.960 59.203 61.300 -0.227 0.000 1.123 5 I CB 2.583 40.446 38.000 -0.229 0.000 1.237 5 I HN 0.274 nan 8.210 nan 0.000 0.460 6 P HA 0.265 nan 4.420 nan 0.000 0.278 6 P C -0.395 176.898 177.300 -0.011 0.000 1.266 6 P CA -0.405 62.644 63.100 -0.085 0.000 0.807 6 P CB 0.634 32.300 31.700 -0.057 0.000 1.094 7 T N 1.625 116.205 114.554 0.042 0.000 2.916 7 T HA 0.088 4.436 4.350 -0.002 0.000 0.303 7 T C 0.416 175.156 174.700 0.068 0.000 1.025 7 T CA -0.116 62.018 62.100 0.057 0.000 1.142 7 T CB -0.067 68.837 68.868 0.061 0.000 0.947 7 T HN 0.310 nan 8.240 nan 0.000 0.544 8 E N 2.070 122.303 120.200 0.054 0.000 2.398 8 E HA 0.108 4.457 4.350 -0.002 0.000 0.263 8 E C 1.159 177.776 176.600 0.027 0.000 1.046 8 E CA 0.109 56.541 56.400 0.053 0.000 0.908 8 E CB 0.936 30.662 29.700 0.044 0.000 0.963 8 E HN 0.841 nan 8.360 nan 0.000 0.431 9 T N -1.367 113.208 114.554 0.034 0.000 3.003 9 T HA 0.154 4.502 4.350 -0.002 0.000 0.261 9 T C 0.636 175.326 174.700 -0.018 0.000 1.003 9 T CA -0.334 61.769 62.100 0.006 0.000 0.917 9 T CB 0.443 69.322 68.868 0.019 0.000 1.084 9 T HN 0.097 nan 8.240 nan 0.000 0.522 10 K N 2.477 122.873 120.400 -0.006 0.000 2.380 10 K HA 0.136 4.455 4.320 -0.002 0.000 0.267 10 K C 0.190 176.764 176.600 -0.045 0.000 0.990 10 K CA -0.211 56.068 56.287 -0.013 0.000 0.946 10 K CB 0.216 32.726 32.500 0.016 0.000 0.937 10 K HN 0.257 nan 8.250 nan 0.000 0.491 11 N N 1.829 120.511 118.700 -0.030 0.000 2.359 11 N HA -0.138 4.600 4.740 -0.002 0.000 0.261 11 N C -0.645 174.837 175.510 -0.046 0.000 1.267 11 N CA 0.668 53.698 53.050 -0.033 0.000 0.864 11 N CB -0.075 38.413 38.487 0.003 0.000 1.063 11 N HN 0.545 nan 8.380 nan 0.000 0.474 12 N N 0.062 118.668 118.700 -0.157 0.000 2.708 12 N HA -0.258 4.481 4.740 -0.002 0.000 0.249 12 N C -1.346 173.879 175.510 -0.475 0.000 1.097 12 N CA 0.695 53.539 53.050 -0.344 0.000 0.710 12 N CB -0.653 37.846 38.487 0.020 0.000 1.032 12 N HN 0.617 nan 8.380 nan 0.000 0.551 13 E N 0.065 120.033 120.200 -0.386 0.000 1.941 13 E HA 0.211 4.559 4.350 -0.002 0.000 0.275 13 E C -0.126 176.302 176.600 -0.287 0.000 1.113 13 E CA -0.099 56.180 56.400 -0.201 0.000 0.878 13 E CB -0.227 29.437 29.700 -0.059 0.000 1.070 13 E HN 0.317 nan 8.360 nan 0.000 0.399 14 F N 2.207 122.180 119.950 0.038 0.000 2.797 14 F HA 0.219 4.744 4.527 -0.002 0.000 0.302 14 F C 1.137 176.961 175.800 0.041 0.000 1.130 14 F CA -0.130 57.887 58.000 0.029 0.000 1.387 14 F CB 0.208 39.209 39.000 0.001 0.000 1.107 14 F HN 0.088 nan 8.300 nan 0.000 0.577 15 R N 0.140 120.746 120.500 0.177 0.000 2.637 15 R HA 0.499 4.838 4.340 -0.002 0.000 0.269 15 R C -0.724 175.641 176.300 0.108 0.000 1.089 15 R CA -0.435 55.744 56.100 0.133 0.000 1.177 15 R CB 1.525 31.901 30.300 0.125 0.000 1.091 15 R HN -0.050 nan 8.270 nan 0.000 0.540 16 V N 0.047 120.013 119.914 0.087 0.000 3.007 16 V HA 0.473 4.591 4.120 -0.002 0.000 0.311 16 V C -0.247 175.880 176.094 0.056 0.000 1.120 16 V CA -0.342 62.012 62.300 0.089 0.000 0.980 16 V CB 2.085 34.004 31.823 0.160 0.000 1.033 16 V HN 0.896 nan 8.190 nan 0.000 0.429 17 A N 5.605 128.449 122.820 0.039 0.000 2.251 17 A HA 0.544 4.862 4.320 -0.002 0.000 0.209 17 A C 0.353 177.939 177.584 0.003 0.000 1.187 17 A CA 0.484 52.538 52.037 0.027 0.000 0.823 17 A CB -0.374 18.643 19.000 0.028 0.000 0.846 17 A HN 0.800 nan 8.150 nan 0.000 0.486 18 I N -1.168 119.412 120.570 0.017 0.000 3.004 18 I HA 0.365 4.534 4.170 -0.002 0.000 0.305 18 I C -0.492 175.715 176.117 0.151 0.000 1.312 18 I CA -0.503 60.819 61.300 0.036 0.000 0.992 18 I CB 2.427 40.421 38.000 -0.011 0.000 1.282 18 I HN 0.162 nan 8.210 nan 0.000 0.449 19 T N 1.281 115.916 114.554 0.135 0.000 2.940 19 T HA 0.550 4.898 4.350 -0.002 0.000 0.288 19 T C -2.396 172.477 174.700 0.289 0.000 1.045 19 T CA -1.817 60.382 62.100 0.165 0.000 1.018 19 T CB 1.838 70.694 68.868 -0.021 0.000 1.151 19 T HN 0.287 nan 8.240 nan 0.000 0.529 20 P HA -0.057 nan 4.420 nan 0.000 0.216 20 P C 1.650 179.042 177.300 0.153 0.000 1.150 20 P CA 1.607 64.832 63.100 0.208 0.000 0.843 20 P CB -0.305 31.439 31.700 0.073 0.000 0.787 21 A N -0.083 122.815 122.820 0.130 0.000 1.883 21 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 21 A C 2.527 180.168 177.584 0.095 0.000 1.186 21 A CA 2.239 54.338 52.037 0.104 0.000 0.624 21 A CB -1.920 17.145 19.000 0.108 0.000 0.822 21 A HN 0.285 nan 8.150 nan 0.000 0.444 22 G N -0.743 108.117 108.800 0.100 0.000 2.418 22 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.217 22 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.217 22 G C 1.517 176.464 174.900 0.077 0.000 1.158 22 G CA 1.241 46.389 45.100 0.080 0.000 0.771 22 G HN 0.331 nan 8.290 nan 0.000 0.545 23 V N 1.533 121.507 119.914 0.100 0.000 2.343 23 V HA -0.133 3.985 4.120 -0.002 0.000 0.247 23 V C 3.330 179.471 176.094 0.077 0.000 1.051 23 V CA 2.025 64.373 62.300 0.081 0.000 1.036 23 V CB -0.825 31.072 31.823 0.124 0.000 0.654 23 V HN 0.475 nan 8.190 nan 0.000 0.451 24 A N -0.122 122.750 122.820 0.087 0.000 1.933 24 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 24 A C 2.192 179.809 177.584 0.055 0.000 1.175 24 A CA 2.109 54.186 52.037 0.067 0.000 0.628 24 A CB -0.441 18.598 19.000 0.065 0.000 0.814 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 E N 0.137 120.372 120.200 0.060 0.000 2.072 25 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 25 E C 1.817 178.458 176.600 0.068 0.000 0.982 25 E CA 0.962 57.394 56.400 0.054 0.000 0.803 25 E CB -0.426 29.306 29.700 0.053 0.000 0.755 25 E HN 0.568 nan 8.360 nan 0.000 0.453 26 L N 0.098 121.373 121.223 0.086 0.000 2.012 26 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 26 L C 2.473 179.416 176.870 0.121 0.000 1.073 26 L CA 1.854 56.781 54.840 0.145 0.000 0.748 26 L CB -0.753 41.368 42.059 0.103 0.000 0.891 26 L HN 0.205 nan 8.230 nan 0.000 0.431 27 T N -1.113 113.482 114.554 0.069 0.000 2.746 27 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 27 T C 2.011 176.713 174.700 0.003 0.000 1.039 27 T CA 1.237 63.358 62.100 0.034 0.000 1.142 27 T CB -0.224 68.665 68.868 0.034 0.000 0.866 27 T HN 0.247 nan 8.240 nan 0.000 0.444 28 R N 0.988 121.495 120.500 0.011 0.000 2.091 28 R HA -0.041 4.297 4.340 -0.002 0.000 0.238 28 R C 2.245 178.522 176.300 -0.038 0.000 1.136 28 R CA 1.297 57.394 56.100 -0.006 0.000 0.959 28 R CB -0.062 30.243 30.300 0.008 0.000 0.856 28 R HN 0.305 nan 8.270 nan 0.000 0.437 29 R N -0.991 119.483 120.500 -0.043 0.000 2.339 29 R HA 0.022 4.361 4.340 -0.002 0.000 0.199 29 R C 0.928 177.030 176.300 -0.330 0.000 1.018 29 R CA 0.650 56.675 56.100 -0.126 0.000 1.036 29 R CB 0.309 30.588 30.300 -0.033 0.000 0.899 29 R HN 0.565 nan 8.270 nan 0.000 0.473 30 G N 0.709 109.356 108.800 -0.255 0.000 2.159 30 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.227 30 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.227 30 G C -0.160 174.557 174.900 -0.305 0.000 0.986 30 G CA -0.383 44.562 45.100 -0.260 0.000 0.651 30 G HN 0.364 nan 8.290 nan 0.000 0.523 31 H N 1.015 120.069 119.070 -0.026 0.000 2.505 31 H HA 0.441 4.996 4.556 -0.002 0.000 0.351 31 H C 0.355 175.670 175.328 -0.021 0.000 1.151 31 H CA 0.028 56.060 56.048 -0.027 0.000 1.339 31 H CB 0.844 30.588 29.762 -0.031 0.000 1.483 31 H HN 0.525 nan 8.280 nan 0.000 0.558 32 E N 1.329 121.591 120.200 0.104 0.000 2.227 32 E HA 0.356 4.704 4.350 -0.002 0.000 0.282 32 E C -0.640 175.977 176.600 0.027 0.000 1.015 32 E CA -0.719 55.708 56.400 0.045 0.000 0.823 32 E CB 1.857 31.572 29.700 0.025 0.000 1.081 32 E HN 0.150 nan 8.360 nan 0.000 0.396 33 V N 4.827 124.742 119.914 0.002 0.000 2.357 33 V HA 0.264 4.383 4.120 -0.002 0.000 0.284 33 V C -0.301 175.754 176.094 -0.065 0.000 1.018 33 V CA -0.682 61.594 62.300 -0.040 0.000 0.841 33 V CB 0.765 32.561 31.823 -0.044 0.000 0.991 33 V HN 0.514 nan 8.190 nan 0.000 0.437 34 L N 6.578 127.749 121.223 -0.087 0.000 2.287 34 L HA 0.659 4.998 4.340 -0.002 0.000 0.287 34 L C -0.628 176.155 176.870 -0.145 0.000 1.022 34 L CA -0.330 54.456 54.840 -0.090 0.000 0.814 34 L CB 1.395 43.414 42.059 -0.067 0.000 1.217 34 L HN 0.460 nan 8.230 nan 0.000 0.420 35 I N 2.704 123.183 120.570 -0.152 0.000 2.498 35 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 35 I C -0.051 176.008 176.117 -0.096 0.000 1.032 35 I CA -0.589 60.588 61.300 -0.204 0.000 1.073 35 I CB 2.259 40.005 38.000 -0.423 0.000 1.251 35 I HN 0.660 nan 8.210 nan 0.000 0.426 36 Q N 4.298 124.058 119.800 -0.067 0.000 2.300 36 Q HA 0.282 4.620 4.340 -0.002 0.000 0.280 36 Q C 0.088 176.105 176.000 0.028 0.000 1.033 36 Q CA -0.396 55.406 55.803 -0.003 0.000 0.903 36 Q CB 1.028 29.778 28.738 0.020 0.000 1.195 36 Q HN 0.778 nan 8.270 nan 0.000 0.386 37 A N 3.438 126.285 122.820 0.045 0.000 2.566 37 A HA 0.357 4.675 4.320 -0.002 0.000 0.245 37 A C 1.185 178.818 177.584 0.081 0.000 1.056 37 A CA 0.713 52.791 52.037 0.068 0.000 0.757 37 A CB -0.684 18.349 19.000 0.056 0.000 0.979 37 A HN 1.352 nan 8.150 nan 0.000 0.508 38 G N 0.987 109.854 108.800 0.111 0.000 2.176 38 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.253 38 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.253 38 G C 1.148 176.128 174.900 0.133 0.000 0.979 38 G CA 1.005 46.172 45.100 0.112 0.000 0.641 38 G HN 2.007 nan 8.290 nan 0.000 0.530 39 A N 0.096 123.008 122.820 0.153 0.000 2.019 39 A HA 0.369 4.688 4.320 -0.002 0.000 0.219 39 A C 2.486 180.203 177.584 0.222 0.000 1.164 39 A CA 2.285 54.413 52.037 0.151 0.000 0.644 39 A CB -0.470 18.579 19.000 0.082 0.000 0.805 39 A HN 1.615 nan 8.150 nan 0.000 0.449 40 G N -1.287 107.709 108.800 0.327 0.000 3.126 40 G HA2 0.179 4.137 3.960 -0.002 0.000 0.224 40 G HA3 0.179 4.137 3.960 -0.002 0.000 0.224 40 G C 1.037 176.000 174.900 0.104 0.000 1.142 40 G CA 0.449 45.696 45.100 0.244 0.000 0.759 40 G HN 0.599 nan 8.290 nan 0.000 0.550 41 E N 0.561 120.830 120.200 0.115 0.000 2.153 41 E HA -0.071 4.278 4.350 -0.002 0.000 0.194 41 E C 2.617 179.283 176.600 0.110 0.000 0.988 41 E CA 0.699 57.151 56.400 0.086 0.000 0.811 41 E CB -0.088 29.665 29.700 0.088 0.000 0.746 41 E HN 0.368 nan 8.360 nan 0.000 0.466 42 G N 0.449 109.361 108.800 0.187 0.000 2.448 42 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.219 42 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.219 42 G C 1.411 176.399 174.900 0.148 0.000 1.127 42 G CA 0.683 45.956 45.100 0.288 0.000 0.766 42 G HN 0.139 nan 8.290 nan 0.000 0.552 43 S N -0.062 115.705 115.700 0.112 0.000 2.568 43 S HA 0.511 4.980 4.470 -0.002 0.000 0.232 43 S C 1.239 175.876 174.600 0.063 0.000 0.975 43 S CA 0.474 58.723 58.200 0.082 0.000 0.949 43 S CB 0.455 63.692 63.200 0.061 0.000 0.829 43 S HN 1.295 nan 8.310 nan 0.000 0.479 44 A N 0.987 123.824 122.820 0.029 0.000 2.872 44 A HA -0.192 4.126 4.320 -0.002 0.000 0.273 44 A C 0.094 177.659 177.584 -0.032 0.000 1.442 44 A CA 0.549 52.587 52.037 0.003 0.000 0.801 44 A CB -2.375 16.628 19.000 0.005 0.000 1.031 44 A HN 0.526 nan 8.150 nan 0.000 0.582 45 I N 1.899 122.418 120.570 -0.085 0.000 2.330 45 I HA 0.342 4.510 4.170 -0.002 0.000 0.286 45 I C 1.067 177.036 176.117 -0.246 0.000 1.025 45 I CA 0.246 61.391 61.300 -0.258 0.000 1.197 45 I CB 1.514 39.206 38.000 -0.512 0.000 1.358 45 I HN 0.478 nan 8.210 nan 0.000 0.467 46 T N 0.059 114.508 114.554 -0.175 0.000 2.828 46 T HA 0.129 4.478 4.350 -0.002 0.000 0.290 46 T C 0.862 175.534 174.700 -0.046 0.000 1.019 46 T CA -0.603 61.452 62.100 -0.074 0.000 1.031 46 T CB 1.158 70.004 68.868 -0.036 0.000 1.001 46 T HN 0.435 nan 8.240 nan 0.000 0.531 47 D N 1.242 121.680 120.400 0.063 0.000 2.149 47 D HA -0.090 4.548 4.640 -0.002 0.000 0.198 47 D C 2.346 178.713 176.300 0.111 0.000 0.990 47 D CA 1.763 55.849 54.000 0.143 0.000 0.839 47 D CB -0.844 40.025 40.800 0.116 0.000 0.948 47 D HN 0.766 nan 8.370 nan 0.000 0.460 48 A N 1.200 124.052 122.820 0.052 0.000 1.908 48 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 48 A C 1.834 179.435 177.584 0.028 0.000 1.181 48 A CA 1.900 53.959 52.037 0.038 0.000 0.627 48 A CB -0.476 18.535 19.000 0.018 0.000 0.818 48 A HN 0.053 nan 8.150 nan 0.000 0.445 49 D N -0.796 119.588 120.400 -0.028 0.000 2.104 49 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 49 D C 1.697 177.994 176.300 -0.006 0.000 0.994 49 D CA 1.219 55.172 54.000 -0.077 0.000 0.830 49 D CB -0.493 40.176 40.800 -0.219 0.000 0.959 49 D HN 0.608 nan 8.370 nan 0.000 0.452 50 F N 0.778 120.744 119.950 0.026 0.000 2.186 50 F HA -0.091 4.434 4.527 -0.002 0.000 0.299 50 F C 2.496 178.308 175.800 0.020 0.000 1.090 50 F CA 0.556 58.569 58.000 0.022 0.000 1.307 50 F CB 0.139 39.150 39.000 0.018 0.000 1.019 50 F HN -0.127 nan 8.300 nan 0.000 0.489 51 K N 0.783 121.310 120.400 0.212 0.000 2.057 51 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 51 K C 2.194 178.848 176.600 0.090 0.000 1.050 51 K CA 1.110 57.469 56.287 0.121 0.000 0.935 51 K CB -0.248 32.306 32.500 0.090 0.000 0.715 51 K HN 0.169 nan 8.250 nan 0.000 0.439 52 A N 0.847 123.714 122.820 0.078 0.000 2.024 52 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 52 A C 2.153 179.775 177.584 0.064 0.000 1.164 52 A CA 1.821 53.892 52.037 0.057 0.000 0.643 52 A CB -0.583 18.440 19.000 0.040 0.000 0.806 52 A HN 0.472 nan 8.150 nan 0.000 0.451 53 A N -2.303 120.573 122.820 0.094 0.000 2.169 53 A HA 0.418 4.737 4.320 -0.002 0.000 0.212 53 A C 1.704 179.339 177.584 0.085 0.000 1.153 53 A CA 1.327 53.423 52.037 0.099 0.000 0.756 53 A CB -0.514 18.575 19.000 0.148 0.000 0.813 53 A HN 1.784 nan 8.150 nan 0.000 0.471 54 G N -2.517 106.331 108.800 0.079 0.000 2.205 54 G HA2 0.214 4.173 3.960 -0.002 0.000 0.180 54 G HA3 0.214 4.173 3.960 -0.002 0.000 0.180 54 G C 0.328 175.255 174.900 0.045 0.000 1.004 54 G CA 0.028 45.160 45.100 0.054 0.000 0.670 54 G HN 1.377 nan 8.290 nan 0.000 0.496 55 A N 0.148 123.002 122.820 0.057 0.000 2.371 55 A HA 0.669 4.988 4.320 -0.002 0.000 0.257 55 A C 0.527 178.122 177.584 0.018 0.000 1.089 55 A CA 0.277 52.323 52.037 0.016 0.000 0.794 55 A CB 0.554 19.542 19.000 -0.020 0.000 1.029 55 A HN 0.487 nan 8.150 nan 0.000 0.488 56 Q N 1.803 121.600 119.800 -0.005 0.000 2.314 56 Q HA 0.325 4.663 4.340 -0.002 0.000 0.257 56 Q C -1.160 174.836 176.000 -0.007 0.000 0.975 56 Q CA -0.540 55.264 55.803 0.002 0.000 0.933 56 Q CB 0.481 29.218 28.738 -0.001 0.000 1.195 56 Q HN 0.610 nan 8.270 nan 0.000 0.426 57 L N 5.330 126.563 121.223 0.016 0.000 2.319 57 L HA 0.303 4.641 4.340 -0.002 0.000 0.280 57 L C 0.099 176.979 176.870 0.017 0.000 1.099 57 L CA -0.037 54.815 54.840 0.020 0.000 0.828 57 L CB 0.797 42.887 42.059 0.052 0.000 1.150 57 L HN 0.490 nan 8.230 nan 0.000 0.442 58 V N 0.390 120.310 119.914 0.010 0.000 2.715 58 V HA 0.785 4.904 4.120 -0.002 0.000 0.310 58 V C 0.881 176.992 176.094 0.027 0.000 1.054 58 V CA -0.319 61.991 62.300 0.017 0.000 0.928 58 V CB 1.430 33.260 31.823 0.012 0.000 1.007 58 V HN 0.764 nan 8.190 nan 0.000 0.437 59 G N 2.352 111.171 108.800 0.031 0.000 2.403 59 G HA2 0.160 4.118 3.960 -0.002 0.000 0.216 59 G HA3 0.160 4.118 3.960 -0.002 0.000 0.216 59 G C 0.680 175.604 174.900 0.040 0.000 1.154 59 G CA 1.057 46.177 45.100 0.034 0.000 0.784 59 G HN 1.207 nan 8.290 nan 0.000 0.538 60 T N -3.503 111.078 114.554 0.045 0.000 2.912 60 T HA 0.676 5.024 4.350 -0.002 0.000 0.288 60 T C 1.263 176.014 174.700 0.085 0.000 1.030 60 T CA 0.151 62.285 62.100 0.057 0.000 1.020 60 T CB 2.088 70.987 68.868 0.052 0.000 1.056 60 T HN 0.181 nan 8.240 nan 0.000 0.480 61 A N 1.441 124.328 122.820 0.111 0.000 1.933 61 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 61 A C 1.923 179.677 177.584 0.282 0.000 1.175 61 A CA 1.628 53.789 52.037 0.207 0.000 0.628 61 A CB -1.005 18.123 19.000 0.213 0.000 0.814 61 A HN 0.897 nan 8.150 nan 0.000 0.444 62 D N -0.777 119.715 120.400 0.154 0.000 2.133 62 D HA -0.206 4.432 4.640 -0.002 0.000 0.195 62 D C 2.043 178.438 176.300 0.159 0.000 0.997 62 D CA 1.711 55.788 54.000 0.128 0.000 0.840 62 D CB -0.368 40.465 40.800 0.055 0.000 0.947 62 D HN 0.708 nan 8.370 nan 0.000 0.452 63 Q N 0.312 120.182 119.800 0.116 0.000 2.119 63 Q HA -0.112 4.226 4.340 -0.002 0.000 0.201 63 Q C 2.133 178.188 176.000 0.091 0.000 0.972 63 Q CA 0.908 56.764 55.803 0.089 0.000 0.847 63 Q CB 0.153 28.925 28.738 0.056 0.000 0.903 63 Q HN 0.088 nan 8.270 nan 0.000 0.433 64 V N -0.136 119.834 119.914 0.093 0.000 2.255 64 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 64 V C 1.763 177.861 176.094 0.007 0.000 1.051 64 V CA 2.141 64.445 62.300 0.007 0.000 1.018 64 V CB -0.803 30.984 31.823 -0.059 0.000 0.641 64 V HN 0.520 nan 8.190 nan 0.000 0.445 65 W N 0.094 121.393 121.300 -0.003 0.000 2.335 65 W HA -0.135 4.524 4.660 -0.002 0.000 0.311 65 W C 2.668 179.189 176.519 0.004 0.000 1.213 65 W CA 1.775 59.120 57.345 0.001 0.000 1.274 65 W CB -0.845 28.618 29.460 0.005 0.000 1.148 65 W HN 0.197 nan 8.180 nan 0.000 0.498 66 A N -0.175 122.788 122.820 0.238 0.000 1.933 66 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 66 A C 1.526 179.165 177.584 0.091 0.000 1.175 66 A CA 2.114 54.237 52.037 0.142 0.000 0.628 66 A CB -0.619 18.444 19.000 0.105 0.000 0.814 66 A HN 0.170 nan 8.150 nan 0.000 0.444 67 D N -0.609 119.830 120.400 0.066 0.000 2.346 67 D HA 0.293 4.932 4.640 -0.002 0.000 0.206 67 D C 0.701 177.009 176.300 0.013 0.000 1.001 67 D CA 0.807 54.828 54.000 0.035 0.000 0.871 67 D CB 0.006 40.819 40.800 0.023 0.000 0.943 67 D HN 0.380 nan 8.370 nan 0.000 0.518 68 A N 0.942 123.759 122.820 -0.004 0.000 2.328 68 A HA 0.183 4.502 4.320 -0.002 0.000 0.284 68 A C 0.801 178.369 177.584 -0.027 0.000 1.160 68 A CA -0.378 51.632 52.037 -0.044 0.000 0.818 68 A CB 0.697 19.624 19.000 -0.121 0.000 1.087 68 A HN -0.141 nan 8.150 nan 0.000 0.504 69 D N 1.071 121.456 120.400 -0.026 0.000 2.162 69 D HA 0.007 4.645 4.640 -0.002 0.000 0.203 69 D C 0.279 176.561 176.300 -0.030 0.000 0.967 69 D CA 1.069 55.062 54.000 -0.013 0.000 0.840 69 D CB 0.231 41.028 40.800 -0.005 0.000 0.972 69 D HN 0.411 nan 8.370 nan 0.000 0.482 70 L N 1.569 122.757 121.223 -0.059 0.000 2.343 70 L HA 0.388 4.726 4.340 -0.002 0.000 0.278 70 L C -1.423 175.384 176.870 -0.106 0.000 0.996 70 L CA -0.591 54.208 54.840 -0.068 0.000 0.831 70 L CB 1.977 43.993 42.059 -0.072 0.000 1.232 70 L HN -0.132 nan 8.230 nan 0.000 0.413 71 L N 5.920 127.058 121.223 -0.141 0.000 2.280 71 L HA 0.485 4.824 4.340 -0.002 0.000 0.287 71 L C -0.961 175.790 176.870 -0.199 0.000 1.023 71 L CA -0.274 54.407 54.840 -0.266 0.000 0.819 71 L CB 1.224 42.990 42.059 -0.488 0.000 1.212 71 L HN 0.552 nan 8.230 nan 0.000 0.420 72 L N 5.832 126.954 121.223 -0.169 0.000 2.275 72 L HA 0.528 4.866 4.340 -0.002 0.000 0.288 72 L C -0.119 176.663 176.870 -0.147 0.000 1.046 72 L CA -0.407 54.377 54.840 -0.094 0.000 0.805 72 L CB 1.194 43.239 42.059 -0.022 0.000 1.193 72 L HN 0.628 nan 8.230 nan 0.000 0.426 73 K N 1.402 121.712 120.400 -0.150 0.000 2.409 73 K HA 0.513 4.832 4.320 -0.002 0.000 0.252 73 K C 0.209 176.801 176.600 -0.012 0.000 1.036 73 K CA -0.837 55.398 56.287 -0.088 0.000 0.871 73 K CB 2.558 35.013 32.500 -0.075 0.000 1.374 73 K HN 0.191 nan 8.250 nan 0.000 0.459 74 V N 0.285 120.252 119.914 0.089 0.000 2.521 74 V HA 0.085 4.203 4.120 -0.002 0.000 0.239 74 V C 0.522 176.801 176.094 0.309 0.000 1.053 74 V CA 0.967 63.412 62.300 0.242 0.000 1.073 74 V CB -0.012 31.941 31.823 0.215 0.000 0.746 74 V HN 0.521 nan 8.190 nan 0.000 0.476 75 K N 0.843 121.365 120.400 0.203 0.000 2.303 75 K HA 0.359 4.678 4.320 -0.002 0.000 0.233 75 K C -0.183 176.510 176.600 0.154 0.000 1.046 75 K CA -0.630 55.789 56.287 0.220 0.000 0.895 75 K CB 1.090 33.695 32.500 0.175 0.000 1.220 75 K HN 0.313 nan 8.250 nan 0.000 0.470 76 E N 1.741 122.045 120.200 0.172 0.000 2.390 76 E HA 0.193 4.542 4.350 -0.002 0.000 0.261 76 E C -2.459 174.240 176.600 0.165 0.000 1.076 76 E CA -1.767 54.721 56.400 0.146 0.000 0.905 76 E CB -0.214 29.585 29.700 0.165 0.000 0.984 76 E HN 0.115 nan 8.360 nan 0.000 0.427 77 P HA 0.126 nan 4.420 nan 0.000 0.268 77 P C -0.139 177.274 177.300 0.188 0.000 1.204 77 P CA 0.089 63.322 63.100 0.220 0.000 0.768 77 P CB 0.308 32.167 31.700 0.264 0.000 0.842 78 I N -0.820 119.759 120.570 0.015 0.000 3.062 78 I HA 0.640 4.808 4.170 -0.002 0.000 0.316 78 I C 1.371 177.101 176.117 -0.644 0.000 1.041 78 I CA -1.110 60.085 61.300 -0.175 0.000 1.069 78 I CB 0.937 38.867 38.000 -0.117 0.000 1.300 78 I HN 0.224 nan 8.210 nan 0.000 0.518 79 A N 2.160 124.442 122.820 -0.896 0.000 1.917 79 A HA -0.168 4.150 4.320 -0.002 0.000 0.219 79 A C 2.232 179.416 177.584 -0.667 0.000 1.182 79 A CA 2.439 53.738 52.037 -1.229 0.000 0.633 79 A CB -1.338 17.301 19.000 -0.602 0.000 0.819 79 A HN 1.042 nan 8.150 nan 0.000 0.448 80 A N -0.771 121.821 122.820 -0.380 0.000 2.172 80 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 80 A C 1.682 179.121 177.584 -0.242 0.000 1.154 80 A CA 1.430 53.324 52.037 -0.239 0.000 0.701 80 A CB -0.369 18.535 19.000 -0.159 0.000 0.789 80 A HN 0.690 nan 8.150 nan 0.000 0.465 81 E N -1.803 118.221 120.200 -0.292 0.000 2.476 81 E HA 0.031 4.380 4.350 -0.002 0.000 0.199 81 E C 0.883 177.322 176.600 -0.267 0.000 1.021 81 E CA -0.183 56.008 56.400 -0.348 0.000 0.907 81 E CB -0.018 29.503 29.700 -0.299 0.000 0.974 81 E HN 0.640 nan 8.360 nan 0.000 0.489 82 Y N 0.871 121.034 120.300 -0.228 0.000 2.207 82 Y HA -0.103 4.446 4.550 -0.002 0.000 0.287 82 Y C 2.521 178.303 175.900 -0.196 0.000 1.156 82 Y CA 1.309 59.301 58.100 -0.180 0.000 1.182 82 Y CB -1.053 37.343 38.460 -0.107 0.000 0.979 82 Y HN 0.107 nan 8.280 nan 0.000 0.521 83 G N -0.660 108.118 108.800 -0.037 0.000 2.534 83 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.217 83 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.217 83 G C 1.774 176.577 174.900 -0.162 0.000 1.128 83 G CA 0.160 45.211 45.100 -0.083 0.000 0.784 83 G HN 0.319 nan 8.290 nan 0.000 0.542 84 R N -0.641 119.655 120.500 -0.339 0.000 2.246 84 R HA 0.237 4.575 4.340 -0.002 0.000 0.199 84 R C 0.431 176.534 176.300 -0.328 0.000 0.984 84 R CA -0.320 55.486 56.100 -0.489 0.000 1.015 84 R CB -0.091 29.529 30.300 -1.134 0.000 0.930 84 R HN 0.275 nan 8.270 nan 0.000 0.475 85 L N 2.002 123.074 121.223 -0.252 0.000 2.485 85 L HA 0.073 4.411 4.340 -0.002 0.000 0.275 85 L C 0.116 177.023 176.870 0.062 0.000 1.207 85 L CA 0.557 55.397 54.840 0.001 0.000 0.855 85 L CB 0.284 42.341 42.059 -0.003 0.000 1.114 85 L HN 0.041 nan 8.230 nan 0.000 0.485 86 R N 0.498 121.076 120.500 0.130 0.000 2.673 86 R HA 0.338 4.676 4.340 -0.002 0.000 0.281 86 R C -0.952 175.408 176.300 0.100 0.000 0.991 86 R CA -1.165 55.003 56.100 0.113 0.000 0.896 86 R CB 1.527 31.906 30.300 0.132 0.000 1.201 86 R HN 0.494 nan 8.270 nan 0.000 0.457 87 H N 0.587 119.664 119.070 0.012 0.000 3.001 87 H HA 0.165 4.719 4.556 -0.002 0.000 0.334 87 H C 1.302 176.647 175.328 0.027 0.000 1.034 87 H CA 2.385 58.431 56.048 -0.003 0.000 1.420 87 H CB 0.603 30.353 29.762 -0.019 0.000 1.405 87 H HN 0.857 nan 8.280 nan 0.000 0.593 88 G N 2.980 111.478 108.800 -0.502 0.000 2.179 88 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.260 88 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.260 88 G C 0.264 175.127 174.900 -0.062 0.000 0.977 88 G CA 0.381 45.330 45.100 -0.251 0.000 0.641 88 G HN 0.864 nan 8.290 nan 0.000 0.533 89 Q N -0.078 119.695 119.800 -0.046 0.000 2.235 89 Q HA 0.698 5.037 4.340 -0.002 0.000 0.256 89 Q C -0.152 175.823 176.000 -0.043 0.000 0.951 89 Q CA -1.042 54.756 55.803 -0.009 0.000 0.890 89 Q CB 0.887 29.649 28.738 0.040 0.000 1.279 89 Q HN 0.390 nan 8.270 nan 0.000 0.444 90 I N 4.063 124.609 120.570 -0.041 0.000 2.315 90 I HA 0.225 4.393 4.170 -0.002 0.000 0.291 90 I C -0.654 175.425 176.117 -0.063 0.000 1.006 90 I CA -0.733 60.520 61.300 -0.079 0.000 1.265 90 I CB 1.138 39.107 38.000 -0.052 0.000 1.387 90 I HN 0.485 nan 8.210 nan 0.000 0.475 91 L N 7.765 128.953 121.223 -0.058 0.000 2.272 91 L HA 0.550 4.889 4.340 -0.002 0.000 0.289 91 L C -1.427 175.446 176.870 0.004 0.000 1.032 91 L CA -0.010 54.808 54.840 -0.037 0.000 0.810 91 L CB 0.970 43.037 42.059 0.014 0.000 1.205 91 L HN 0.390 nan 8.230 nan 0.000 0.422 92 F N 5.178 124.985 119.950 -0.238 0.000 2.445 92 F HA 0.756 5.282 4.527 -0.002 0.000 0.348 92 F C -0.248 175.137 175.800 -0.691 0.000 1.125 92 F CA -0.205 57.594 58.000 -0.336 0.000 0.983 92 F CB 1.212 40.123 39.000 -0.148 0.000 1.198 92 F HN 0.700 nan 8.300 nan 0.000 0.436 93 T N 4.570 118.458 114.554 -1.109 0.000 2.686 93 T HA 0.392 4.741 4.350 -0.002 0.000 0.308 93 T C -1.450 172.564 174.700 -1.144 0.000 1.667 93 T CA -0.554 60.696 62.100 -1.416 0.000 0.987 93 T CB 0.209 68.782 68.868 -0.491 0.000 1.652 93 T HN 0.140 nan 8.240 nan 0.000 0.496 94 F N 2.320 121.947 119.950 -0.538 0.000 2.495 94 F HA 0.383 4.909 4.527 -0.002 0.000 0.365 94 F C 1.302 176.896 175.800 -0.344 0.000 1.090 94 F CA 0.000 57.810 58.000 -0.317 0.000 1.235 94 F CB 0.648 39.613 39.000 -0.060 0.000 1.119 94 F HN 0.375 nan 8.300 nan 0.000 0.562 95 L N 1.852 122.911 121.223 -0.273 0.000 2.515 95 L HA 0.085 4.424 4.340 -0.002 0.000 0.202 95 L C 0.361 177.191 176.870 -0.065 0.000 1.056 95 L CA -0.081 54.680 54.840 -0.133 0.000 0.847 95 L CB -0.132 41.877 42.059 -0.085 0.000 1.131 95 L HN 0.594 nan 8.230 nan 0.000 0.484 96 H N 0.507 119.635 119.070 0.097 0.000 2.692 96 H HA -0.156 4.399 4.556 -0.002 0.000 0.316 96 H C 1.267 176.622 175.328 0.045 0.000 1.176 96 H CA 0.532 56.620 56.048 0.067 0.000 1.142 96 H CB -1.881 27.913 29.762 0.052 0.000 1.475 96 H HN 0.318 nan 8.280 nan 0.000 0.423 97 L N -0.433 120.843 121.223 0.088 0.000 2.083 97 L HA -0.159 4.179 4.340 -0.002 0.000 0.209 97 L C 2.725 179.630 176.870 0.058 0.000 1.083 97 L CA 1.480 56.356 54.840 0.060 0.000 0.752 97 L CB -0.345 41.731 42.059 0.029 0.000 0.899 97 L HN 0.511 nan 8.230 nan 0.000 0.433 98 A N -0.014 122.843 122.820 0.062 0.000 2.070 98 A HA -0.069 4.250 4.320 -0.002 0.000 0.220 98 A C 2.251 179.862 177.584 0.044 0.000 1.159 98 A CA 1.586 53.650 52.037 0.045 0.000 0.656 98 A CB -0.424 18.599 19.000 0.039 0.000 0.800 98 A HN 0.413 nan 8.150 nan 0.000 0.453 99 A N -1.635 121.222 122.820 0.062 0.000 2.308 99 A HA 0.471 4.790 4.320 -0.002 0.000 0.217 99 A C 0.914 178.526 177.584 0.047 0.000 1.216 99 A CA 0.789 52.854 52.037 0.047 0.000 0.864 99 A CB -0.097 18.927 19.000 0.040 0.000 0.902 99 A HN 0.549 nan 8.150 nan 0.000 0.499 100 S N -0.715 115.017 115.700 0.054 0.000 2.511 100 S HA 0.305 4.773 4.470 -0.002 0.000 0.233 100 S C 0.602 175.221 174.600 0.032 0.000 1.104 100 S CA -0.592 57.639 58.200 0.052 0.000 1.129 100 S CB 0.390 63.638 63.200 0.080 0.000 1.159 100 S HN 0.474 nan 8.310 nan 0.000 0.451 101 R N 2.904 123.417 120.500 0.021 0.000 2.105 101 R HA -0.107 4.231 4.340 -0.002 0.000 0.239 101 R C 2.129 178.420 176.300 -0.016 0.000 1.135 101 R CA 1.983 58.084 56.100 0.003 0.000 0.967 101 R CB -0.417 29.886 30.300 0.004 0.000 0.861 101 R HN 0.717 nan 8.270 nan 0.000 0.442 102 A N 0.165 122.991 122.820 0.009 0.000 1.908 102 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 102 A C 2.474 179.984 177.584 -0.124 0.000 1.181 102 A CA 1.681 53.721 52.037 0.005 0.000 0.627 102 A CB -1.210 17.866 19.000 0.128 0.000 0.818 102 A HN 0.633 nan 8.150 nan 0.000 0.445 103 C N -1.212 118.068 119.300 -0.035 0.000 2.446 103 C HA -0.052 4.407 4.460 -0.002 0.000 0.277 103 C C 2.997 177.884 174.990 -0.171 0.000 1.275 103 C CA 1.864 60.818 59.018 -0.107 0.000 1.727 103 C CB -1.488 26.296 27.740 0.074 0.000 2.010 103 C HN 0.627 nan 8.230 nan 0.000 0.486 104 T N 0.737 115.238 114.554 -0.088 0.000 2.622 104 T HA -0.164 4.184 4.350 -0.002 0.000 0.266 104 T C 1.335 175.968 174.700 -0.111 0.000 1.047 104 T CA 2.123 64.180 62.100 -0.072 0.000 1.159 104 T CB -0.521 68.329 68.868 -0.030 0.000 0.863 104 T HN 0.543 nan 8.240 nan 0.000 0.422 105 D N 1.229 121.555 120.400 -0.124 0.000 2.116 105 D HA -0.074 4.564 4.640 -0.002 0.000 0.193 105 D C 2.346 178.527 176.300 -0.197 0.000 0.998 105 D CA 1.375 55.296 54.000 -0.131 0.000 0.836 105 D CB -0.585 40.148 40.800 -0.111 0.000 0.951 105 D HN 0.405 nan 8.370 nan 0.000 0.449 106 A N 0.521 123.127 122.820 -0.357 0.000 1.908 106 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 106 A C 2.436 179.860 177.584 -0.266 0.000 1.181 106 A CA 1.098 52.855 52.037 -0.467 0.000 0.627 106 A CB -0.794 17.512 19.000 -1.157 0.000 0.818 106 A HN 0.231 nan 8.150 nan 0.000 0.445 107 L N -0.771 120.327 121.223 -0.208 0.000 2.056 107 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 107 L C 2.605 179.423 176.870 -0.086 0.000 1.078 107 L CA 0.968 55.742 54.840 -0.109 0.000 0.749 107 L CB -0.561 41.451 42.059 -0.077 0.000 0.901 107 L HN 0.374 nan 8.230 nan 0.000 0.433 108 L N -0.404 120.766 121.223 -0.089 0.000 1.994 108 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 108 L C 2.283 179.113 176.870 -0.066 0.000 1.071 108 L CA 1.267 56.065 54.840 -0.069 0.000 0.745 108 L CB -0.716 41.308 42.059 -0.059 0.000 0.892 108 L HN 0.285 nan 8.230 nan 0.000 0.431 109 D N -0.400 119.953 120.400 -0.079 0.000 2.178 109 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 109 D C 2.384 178.652 176.300 -0.052 0.000 0.980 109 D CA 1.630 55.591 54.000 -0.066 0.000 0.842 109 D CB -0.143 40.612 40.800 -0.075 0.000 0.948 109 D HN 0.350 nan 8.370 nan 0.000 0.472 110 S N -0.493 115.175 115.700 -0.054 0.000 2.423 110 S HA 0.044 4.513 4.470 -0.002 0.000 0.231 110 S C 1.917 176.527 174.600 0.018 0.000 1.014 110 S CA 1.346 59.534 58.200 -0.020 0.000 0.965 110 S CB -0.159 63.029 63.200 -0.021 0.000 0.785 110 S HN 0.347 nan 8.310 nan 0.000 0.495 111 G N 0.393 109.193 108.800 0.000 0.000 2.184 111 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.264 111 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.264 111 G C 0.250 175.146 174.900 -0.006 0.000 0.975 111 G CA 0.561 45.682 45.100 0.036 0.000 0.642 111 G HN 0.843 nan 8.290 nan 0.000 0.536 112 T N 0.959 115.498 114.554 -0.025 0.000 2.855 112 T HA 0.453 4.801 4.350 -0.002 0.000 0.314 112 T C 0.793 175.425 174.700 -0.113 0.000 1.077 112 T CA 1.203 63.268 62.100 -0.058 0.000 1.095 112 T CB 0.296 69.164 68.868 -0.000 0.000 0.987 112 T HN 0.284 nan 8.240 nan 0.000 0.546 113 T N 4.000 118.459 114.554 -0.157 0.000 2.733 113 T HA 0.492 4.841 4.350 -0.002 0.000 0.294 113 T C -0.159 174.398 174.700 -0.239 0.000 0.956 113 T CA -0.697 61.237 62.100 -0.277 0.000 0.987 113 T CB 0.515 69.026 68.868 -0.594 0.000 0.920 113 T HN 0.670 nan 8.240 nan 0.000 0.470 114 S N 3.295 118.874 115.700 -0.201 0.000 2.536 114 S HA 0.800 5.269 4.470 -0.002 0.000 0.298 114 S C -0.688 173.838 174.600 -0.124 0.000 1.083 114 S CA -0.980 57.144 58.200 -0.128 0.000 0.995 114 S CB 1.102 64.260 63.200 -0.071 0.000 1.058 114 S HN 0.594 nan 8.310 nan 0.000 0.488 115 I N 1.816 122.350 120.570 -0.059 0.000 2.447 115 I HA 0.525 4.693 4.170 -0.002 0.000 0.287 115 I C -0.013 176.159 176.117 0.091 0.000 1.023 115 I CA -1.019 60.285 61.300 0.006 0.000 1.083 115 I CB 1.852 39.800 38.000 -0.086 0.000 1.245 115 I HN 0.892 nan 8.210 nan 0.000 0.434 116 A N 5.723 128.556 122.820 0.021 0.000 2.320 116 A HA 0.366 4.684 4.320 -0.002 0.000 0.287 116 A C 0.607 178.177 177.584 -0.022 0.000 1.181 116 A CA -0.117 51.879 52.037 -0.067 0.000 0.831 116 A CB 0.037 19.009 19.000 -0.048 0.000 1.102 116 A HN 0.836 nan 8.150 nan 0.000 0.513 117 Y N 1.066 121.163 120.300 -0.339 0.000 2.114 117 Y HA -0.266 4.283 4.550 -0.002 0.000 0.282 117 Y C 2.573 178.309 175.900 -0.274 0.000 1.165 117 Y CA 1.355 59.119 58.100 -0.560 0.000 1.148 117 Y CB 0.176 37.837 38.460 -1.333 0.000 0.972 117 Y HN 0.858 nan 8.280 nan 0.000 0.504 118 E N 0.468 120.715 120.200 0.078 0.000 2.482 118 E HA -0.102 4.247 4.350 -0.002 0.000 0.196 118 E C 1.181 177.848 176.600 0.112 0.000 1.047 118 E CA 1.495 58.024 56.400 0.216 0.000 0.869 118 E CB -0.477 29.433 29.700 0.351 0.000 0.836 118 E HN 0.513 nan 8.360 nan 0.000 0.520 119 T N -2.011 112.581 114.554 0.063 0.000 3.044 119 T HA 0.258 4.606 4.350 -0.002 0.000 0.260 119 T C 0.671 175.393 174.700 0.038 0.000 1.019 119 T CA -0.365 61.765 62.100 0.051 0.000 0.921 119 T CB 0.080 68.975 68.868 0.045 0.000 1.053 119 T HN -0.071 nan 8.240 nan 0.000 0.533 120 V N 2.475 122.399 119.914 0.018 0.000 2.493 120 V HA 0.242 4.361 4.120 -0.002 0.000 0.292 120 V C 0.008 176.099 176.094 -0.006 0.000 1.016 120 V CA 0.318 62.603 62.300 -0.026 0.000 1.097 120 V CB 0.370 32.096 31.823 -0.160 0.000 0.947 120 V HN 0.605 nan 8.190 nan 0.000 0.479 121 Q N 3.592 123.410 119.800 0.029 0.000 2.271 121 Q HA 0.434 4.773 4.340 -0.002 0.000 0.268 121 Q C -0.269 175.771 176.000 0.066 0.000 1.021 121 Q CA -0.615 55.216 55.803 0.048 0.000 0.802 121 Q CB 2.086 30.852 28.738 0.047 0.000 1.282 121 Q HN 0.873 nan 8.270 nan 0.000 0.431 122 T N -0.219 114.379 114.554 0.073 0.000 2.816 122 T HA 0.490 4.838 4.350 -0.002 0.000 0.282 122 T C 1.213 175.948 174.700 0.059 0.000 0.993 122 T CA -0.001 62.146 62.100 0.079 0.000 0.994 122 T CB 1.255 70.173 68.868 0.084 0.000 1.025 122 T HN 0.654 nan 8.240 nan 0.000 0.529 123 A N 0.956 123.808 122.820 0.054 0.000 2.070 123 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 123 A C 1.897 179.503 177.584 0.037 0.000 1.159 123 A CA 1.527 53.589 52.037 0.043 0.000 0.656 123 A CB -0.946 18.077 19.000 0.038 0.000 0.800 123 A HN 0.965 nan 8.150 nan 0.000 0.453 124 D N -2.161 118.261 120.400 0.037 0.000 2.363 124 D HA 0.224 4.862 4.640 -0.002 0.000 0.220 124 D C 1.227 177.546 176.300 0.032 0.000 0.994 124 D CA 1.125 55.144 54.000 0.031 0.000 0.890 124 D CB -0.491 40.327 40.800 0.028 0.000 0.906 124 D HN 0.774 nan 8.370 nan 0.000 0.530 125 G N -0.364 108.458 108.800 0.037 0.000 2.213 125 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.226 125 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.226 125 G C 0.546 175.470 174.900 0.040 0.000 0.992 125 G CA 0.205 45.327 45.100 0.037 0.000 0.632 125 G HN 0.809 nan 8.290 nan 0.000 0.511 126 A N 0.089 122.934 122.820 0.042 0.000 2.425 126 A HA 0.667 4.985 4.320 -0.002 0.000 0.242 126 A C 0.506 178.121 177.584 0.052 0.000 1.077 126 A CA 0.369 52.433 52.037 0.045 0.000 0.781 126 A CB 0.251 19.278 19.000 0.044 0.000 1.020 126 A HN 0.964 nan 8.150 nan 0.000 0.494 127 L N 3.363 124.619 121.223 0.055 0.000 2.371 127 L HA 0.292 4.630 4.340 -0.002 0.000 0.262 127 L C -1.471 175.432 176.870 0.055 0.000 1.054 127 L CA -1.378 53.496 54.840 0.056 0.000 0.924 127 L CB 1.393 43.496 42.059 0.074 0.000 1.295 127 L HN 0.608 nan 8.230 nan 0.000 0.441 128 P HA -0.106 nan 4.420 nan 0.000 0.226 128 P C 1.207 178.522 177.300 0.025 0.000 1.153 128 P CA 1.029 64.163 63.100 0.057 0.000 0.777 128 P CB 0.541 32.306 31.700 0.107 0.000 0.794 129 L N -1.724 119.480 121.223 -0.032 0.000 2.357 129 L HA 0.058 4.397 4.340 -0.002 0.000 0.211 129 L C 2.440 179.357 176.870 0.078 0.000 1.075 129 L CA 0.167 54.939 54.840 -0.113 0.000 0.830 129 L CB -0.700 41.144 42.059 -0.360 0.000 0.996 129 L HN -0.058 nan 8.230 nan 0.000 0.467 130 L N 0.858 122.194 121.223 0.189 0.000 2.056 130 L HA -0.037 4.301 4.340 -0.002 0.000 0.207 130 L C 2.671 179.648 176.870 0.179 0.000 1.078 130 L CA 1.846 56.874 54.840 0.314 0.000 0.749 130 L CB -0.643 41.564 42.059 0.246 0.000 0.901 130 L HN 0.137 nan 8.230 nan 0.000 0.433 131 A N 0.982 123.874 122.820 0.120 0.000 1.884 131 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 131 A C 0.055 177.694 177.584 0.092 0.000 1.197 131 A CA 2.379 54.472 52.037 0.092 0.000 0.637 131 A CB -2.363 16.682 19.000 0.075 0.000 0.827 131 A HN 0.517 nan 8.150 nan 0.000 0.450 132 P HA -0.150 nan 4.420 nan 0.000 0.218 132 P C 1.435 178.788 177.300 0.087 0.000 1.149 132 P CA 1.219 64.371 63.100 0.087 0.000 0.817 132 P CB -0.221 31.526 31.700 0.078 0.000 0.785 133 M N -0.436 119.223 119.600 0.098 0.000 2.236 133 M HA -0.015 4.463 4.480 -0.002 0.000 0.266 133 M C 2.204 178.517 176.300 0.021 0.000 1.070 133 M CA 1.259 56.588 55.300 0.049 0.000 1.137 133 M CB -1.832 30.754 32.600 -0.025 0.000 1.378 133 M HN -0.097 nan 8.290 nan 0.000 0.426 134 S N 0.696 116.418 115.700 0.037 0.000 2.368 134 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 134 S C 1.796 176.429 174.600 0.054 0.000 1.030 134 S CA 1.237 59.459 58.200 0.037 0.000 0.999 134 S CB -0.220 63.014 63.200 0.055 0.000 0.844 134 S HN 0.514 nan 8.310 nan 0.000 0.459 135 E N 0.549 120.794 120.200 0.075 0.000 2.058 135 E HA -0.135 4.213 4.350 -0.002 0.000 0.194 135 E C 2.148 178.785 176.600 0.061 0.000 0.997 135 E CA 1.414 57.866 56.400 0.086 0.000 0.801 135 E CB -0.306 29.452 29.700 0.098 0.000 0.746 135 E HN 0.272 nan 8.360 nan 0.000 0.450 136 V N 1.436 121.384 119.914 0.057 0.000 2.261 136 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 136 V C 2.354 178.473 176.094 0.041 0.000 1.047 136 V CA 1.964 64.295 62.300 0.052 0.000 1.015 136 V CB -0.803 31.057 31.823 0.062 0.000 0.642 136 V HN 0.344 nan 8.190 nan 0.000 0.446 137 A N 0.406 123.244 122.820 0.031 0.000 1.933 137 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 137 A C 2.402 179.990 177.584 0.006 0.000 1.175 137 A CA 1.936 53.986 52.037 0.020 0.000 0.628 137 A CB -1.194 17.803 19.000 -0.005 0.000 0.814 137 A HN 0.538 nan 8.150 nan 0.000 0.444 138 G N -0.428 108.376 108.800 0.007 0.000 2.421 138 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 138 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 138 G C 1.749 176.635 174.900 -0.024 0.000 1.171 138 G CA 0.824 45.918 45.100 -0.009 0.000 0.775 138 G HN 0.571 nan 8.290 nan 0.000 0.543 139 R N -0.188 120.306 120.500 -0.010 0.000 2.096 139 R HA 0.072 4.410 4.340 -0.002 0.000 0.235 139 R C 2.599 178.890 176.300 -0.015 0.000 1.127 139 R CA 0.820 56.910 56.100 -0.017 0.000 0.968 139 R CB -0.479 29.822 30.300 0.001 0.000 0.861 139 R HN 0.323 nan 8.270 nan 0.000 0.440 140 L N 0.197 121.421 121.223 0.001 0.000 2.093 140 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 140 L C 2.701 179.546 176.870 -0.041 0.000 1.085 140 L CA 1.039 55.882 54.840 0.005 0.000 0.755 140 L CB -0.555 41.537 42.059 0.055 0.000 0.904 140 L HN 0.240 nan 8.230 nan 0.000 0.435 141 A N 0.110 122.895 122.820 -0.058 0.000 1.908 141 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 141 A C 2.522 180.044 177.584 -0.104 0.000 1.181 141 A CA 1.879 53.850 52.037 -0.110 0.000 0.627 141 A CB -0.694 18.256 19.000 -0.084 0.000 0.818 141 A HN 0.422 nan 8.150 nan 0.000 0.445 142 A N 0.215 122.993 122.820 -0.070 0.000 1.877 142 A HA -0.226 4.092 4.320 -0.002 0.000 0.216 142 A C 2.256 179.818 177.584 -0.038 0.000 1.186 142 A CA 1.920 53.923 52.037 -0.058 0.000 0.620 142 A CB -0.726 18.238 19.000 -0.059 0.000 0.822 142 A HN 0.804 nan 8.150 nan 0.000 0.443 143 Q N -0.675 119.107 119.800 -0.029 0.000 2.119 143 Q HA -0.071 4.268 4.340 -0.002 0.000 0.201 143 Q C 1.751 177.763 176.000 0.020 0.000 0.972 143 Q CA 1.879 57.681 55.803 -0.002 0.000 0.847 143 Q CB -0.520 28.214 28.738 -0.006 0.000 0.903 143 Q HN 0.276 nan 8.270 nan 0.000 0.433 144 V N 1.570 121.467 119.914 -0.028 0.000 2.427 144 V HA -0.143 3.975 4.120 -0.002 0.000 0.248 144 V C 2.427 178.541 176.094 0.034 0.000 1.051 144 V CA 1.868 64.151 62.300 -0.028 0.000 1.048 144 V CB -0.955 30.695 31.823 -0.289 0.000 0.666 144 V HN 0.667 nan 8.190 nan 0.000 0.456 145 G N -0.314 108.448 108.800 -0.063 0.000 2.418 145 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.217 145 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.217 145 G C 1.790 176.717 174.900 0.046 0.000 1.158 145 G CA 1.028 46.116 45.100 -0.020 0.000 0.771 145 G HN 0.595 nan 8.290 nan 0.000 0.545 146 A N -0.148 122.695 122.820 0.039 0.000 1.908 146 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 146 A C 2.232 179.852 177.584 0.060 0.000 1.181 146 A CA 1.783 53.843 52.037 0.039 0.000 0.627 146 A CB -0.672 18.348 19.000 0.034 0.000 0.818 146 A HN 0.467 nan 8.150 nan 0.000 0.445 147 Y N -0.146 120.135 120.300 -0.033 0.000 2.200 147 Y HA -0.201 4.348 4.550 -0.002 0.000 0.290 147 Y C 2.474 178.281 175.900 -0.155 0.000 1.137 147 Y CA 2.155 60.197 58.100 -0.096 0.000 1.163 147 Y CB -0.219 38.168 38.460 -0.122 0.000 0.988 147 Y HN 0.495 nan 8.280 nan 0.000 0.518 148 H N -0.614 118.512 119.070 0.093 0.000 2.547 148 H HA 0.022 4.576 4.556 -0.002 0.000 0.272 148 H C 2.074 177.387 175.328 -0.026 0.000 0.989 148 H CA 1.026 57.098 56.048 0.040 0.000 1.214 148 H CB 0.073 29.896 29.762 0.101 0.000 1.389 148 H HN 0.382 nan 8.280 nan 0.000 0.577 149 L N 0.418 121.662 121.223 0.035 0.000 2.376 149 L HA -0.030 4.309 4.340 -0.002 0.000 0.219 149 L C 0.865 177.699 176.870 -0.061 0.000 1.133 149 L CA 0.186 55.021 54.840 -0.009 0.000 0.816 149 L CB -0.120 41.932 42.059 -0.013 0.000 0.933 149 L HN 0.135 nan 8.230 nan 0.000 0.449 150 M N -0.616 118.902 119.600 -0.137 0.000 2.249 150 M HA -0.054 4.424 4.480 -0.002 0.000 0.340 150 M C 1.417 177.642 176.300 -0.124 0.000 1.166 150 M CA 0.123 55.321 55.300 -0.169 0.000 1.115 150 M CB 0.829 33.241 32.600 -0.313 0.000 1.606 150 M HN -0.099 nan 8.290 nan 0.000 0.448 151 R N 1.459 121.906 120.500 -0.089 0.000 2.152 151 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 151 R C 1.885 178.149 176.300 -0.059 0.000 1.117 151 R CA 2.271 58.337 56.100 -0.057 0.000 0.981 151 R CB -0.727 29.547 30.300 -0.043 0.000 0.870 151 R HN 0.889 nan 8.270 nan 0.000 0.451 152 T N -2.006 112.493 114.554 -0.092 0.000 3.007 152 T HA -0.034 4.315 4.350 -0.002 0.000 0.270 152 T C 1.120 175.770 174.700 -0.082 0.000 1.107 152 T CA 0.649 62.698 62.100 -0.084 0.000 1.118 152 T CB -0.055 68.750 68.868 -0.105 0.000 0.889 152 T HN 0.148 nan 8.240 nan 0.000 0.506 153 Q N 0.455 120.188 119.800 -0.111 0.000 2.247 153 Q HA 0.343 4.682 4.340 -0.002 0.000 0.204 153 Q C 1.611 177.637 176.000 0.045 0.000 0.872 153 Q CA 0.559 56.329 55.803 -0.056 0.000 0.951 153 Q CB 0.613 29.238 28.738 -0.187 0.000 1.099 153 Q HN 0.754 nan 8.270 nan 0.000 0.501 154 G N 0.217 109.029 108.800 0.020 0.000 2.176 154 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 154 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 154 G C 0.516 175.437 174.900 0.035 0.000 0.979 154 G CA -0.056 45.067 45.100 0.039 0.000 0.641 154 G HN 0.567 nan 8.290 nan 0.000 0.530 155 G N -1.084 107.728 108.800 0.020 0.000 2.588 155 G HA2 0.494 4.452 3.960 -0.002 0.000 0.281 155 G HA3 0.494 4.452 3.960 -0.002 0.000 0.281 155 G C 0.810 175.709 174.900 -0.003 0.000 1.236 155 G CA 0.316 45.427 45.100 0.017 0.000 0.969 155 G HN 0.401 nan 8.290 nan 0.000 0.504 156 R N -0.745 119.752 120.500 -0.005 0.000 2.193 156 R HA 0.048 4.387 4.340 -0.002 0.000 0.229 156 R C 1.643 177.931 176.300 -0.020 0.000 1.110 156 R CA 1.228 57.321 56.100 -0.011 0.000 0.988 156 R CB -0.345 29.948 30.300 -0.012 0.000 0.871 156 R HN 1.141 nan 8.270 nan 0.000 0.458 157 G N -0.061 108.721 108.800 -0.029 0.000 2.248 157 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.263 157 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.263 157 G C -0.526 174.354 174.900 -0.032 0.000 1.082 157 G CA 0.112 45.190 45.100 -0.037 0.000 0.863 157 G HN 0.179 nan 8.290 nan 0.000 0.495 158 V N 0.604 120.500 119.914 -0.031 0.000 2.495 158 V HA 0.688 4.806 4.120 -0.002 0.000 0.298 158 V C 0.512 176.589 176.094 -0.029 0.000 1.031 158 V CA -1.120 61.164 62.300 -0.027 0.000 0.871 158 V CB 1.766 33.576 31.823 -0.022 0.000 0.988 158 V HN 0.481 nan 8.190 nan 0.000 0.432 159 L N 5.374 126.582 121.223 -0.025 0.000 2.380 159 L HA 0.295 4.634 4.340 -0.002 0.000 0.273 159 L C 1.298 178.157 176.870 -0.018 0.000 1.138 159 L CA 0.391 55.217 54.840 -0.023 0.000 0.832 159 L CB 0.980 43.027 42.059 -0.020 0.000 1.124 159 L HN 0.609 nan 8.230 nan 0.000 0.454 160 M N 3.261 122.851 119.600 -0.016 0.000 2.088 160 M HA -0.145 4.334 4.480 -0.002 0.000 0.256 160 M C 1.557 177.848 176.300 -0.014 0.000 1.071 160 M CA 2.184 57.474 55.300 -0.016 0.000 1.097 160 M CB -1.512 31.079 32.600 -0.014 0.000 1.315 160 M HN 0.863 nan 8.290 nan 0.000 0.406 161 G N -1.298 107.496 108.800 -0.011 0.000 3.042 161 G HA2 0.383 4.342 3.960 -0.002 0.000 0.212 161 G HA3 0.383 4.342 3.960 -0.002 0.000 0.212 161 G C 0.886 175.783 174.900 -0.006 0.000 1.166 161 G CA 0.542 45.637 45.100 -0.008 0.000 0.767 161 G HN 0.784 nan 8.290 nan 0.000 0.546 162 G N -0.757 108.038 108.800 -0.008 0.000 2.598 162 G HA2 0.083 4.042 3.960 -0.002 0.000 0.269 162 G HA3 0.083 4.042 3.960 -0.002 0.000 0.269 162 G C 0.045 174.942 174.900 -0.006 0.000 1.289 162 G CA 0.899 45.995 45.100 -0.008 0.000 0.926 162 G HN 1.609 nan 8.290 nan 0.000 0.567 163 V N -4.614 115.298 119.914 -0.005 0.000 3.188 163 V HA 0.793 4.911 4.120 -0.002 0.000 0.305 163 V C -2.723 173.370 176.094 -0.002 0.000 1.232 163 V CA -1.778 60.520 62.300 -0.003 0.000 1.043 163 V CB 1.613 33.434 31.823 -0.004 0.000 1.068 163 V HN 0.837 nan 8.190 nan 0.000 0.439 164 P HA 0.307 nan 4.420 nan 0.000 0.260 164 P C 0.998 178.298 177.300 -0.000 0.000 1.172 164 P CA 2.213 65.313 63.100 0.001 0.000 0.760 164 P CB 0.403 32.104 31.700 0.001 0.000 0.773 165 G N 1.304 110.104 108.800 0.001 0.000 2.199 165 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.254 165 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.254 165 G C -0.041 174.858 174.900 -0.002 0.000 0.982 165 G CA -0.046 45.054 45.100 -0.000 0.000 0.632 165 G HN 0.559 nan 8.290 nan 0.000 0.529 166 V N 1.730 121.642 119.914 -0.002 0.000 2.656 166 V HA 0.523 4.641 4.120 -0.002 0.000 0.307 166 V C 0.422 176.513 176.094 -0.005 0.000 1.051 166 V CA -0.605 61.693 62.300 -0.005 0.000 0.893 166 V CB 1.818 33.638 31.823 -0.006 0.000 0.999 166 V HN 0.590 nan 8.190 nan 0.000 0.426 167 E N 6.168 126.364 120.200 -0.006 0.000 2.414 167 E HA 0.246 4.595 4.350 -0.002 0.000 0.263 167 E C -2.385 174.210 176.600 -0.008 0.000 1.000 167 E CA -1.081 55.315 56.400 -0.007 0.000 0.914 167 E CB 0.496 30.190 29.700 -0.010 0.000 0.948 167 E HN 0.449 nan 8.360 nan 0.000 0.444 168 P HA 0.120 nan 4.420 nan 0.000 0.279 168 P C -0.727 176.566 177.300 -0.013 0.000 1.282 168 P CA -0.579 62.516 63.100 -0.008 0.000 0.788 168 P CB 0.549 32.247 31.700 -0.003 0.000 1.139 169 A N 0.250 123.061 122.820 -0.015 0.000 2.445 169 A HA 0.151 4.470 4.320 -0.002 0.000 0.242 169 A C 0.301 177.872 177.584 -0.021 0.000 1.075 169 A CA -0.016 52.010 52.037 -0.020 0.000 0.777 169 A CB -0.485 18.503 19.000 -0.022 0.000 1.013 169 A HN 0.550 nan 8.150 nan 0.000 0.493 170 D N 2.099 122.483 120.400 -0.026 0.000 2.373 170 D HA 0.417 5.056 4.640 -0.002 0.000 0.227 170 D C -1.097 175.183 176.300 -0.033 0.000 1.091 170 D CA -0.014 53.968 54.000 -0.030 0.000 0.840 170 D CB 1.115 41.893 40.800 -0.037 0.000 1.060 170 D HN 0.122 nan 8.370 nan 0.000 0.502 171 V N 4.198 124.094 119.914 -0.030 0.000 2.417 171 V HA 0.337 4.455 4.120 -0.002 0.000 0.291 171 V C 0.241 176.317 176.094 -0.030 0.000 1.024 171 V CA -0.835 61.444 62.300 -0.035 0.000 0.861 171 V CB 1.872 33.671 31.823 -0.041 0.000 0.985 171 V HN 0.340 nan 8.190 nan 0.000 0.436 172 V N 5.698 125.592 119.914 -0.033 0.000 2.417 172 V HA 0.483 4.602 4.120 -0.002 0.000 0.291 172 V C -0.245 175.842 176.094 -0.013 0.000 1.024 172 V CA -0.530 61.757 62.300 -0.023 0.000 0.861 172 V CB 1.984 33.790 31.823 -0.029 0.000 0.985 172 V HN 0.618 nan 8.190 nan 0.000 0.436 173 V N 6.509 126.419 119.914 -0.007 0.000 2.384 173 V HA 0.491 4.609 4.120 -0.002 0.000 0.287 173 V C -0.140 175.963 176.094 0.015 0.000 1.020 173 V CA -0.443 61.857 62.300 0.000 0.000 0.850 173 V CB 1.728 33.540 31.823 -0.018 0.000 0.987 173 V HN 0.686 nan 8.190 nan 0.000 0.436 174 I N 4.597 125.185 120.570 0.029 0.000 2.297 174 I HA 0.713 4.882 4.170 -0.002 0.000 0.291 174 I C 0.742 176.868 176.117 0.015 0.000 1.033 174 I CA -0.049 61.268 61.300 0.028 0.000 1.253 174 I CB 1.023 39.059 38.000 0.060 0.000 1.396 174 I HN 0.869 nan 8.210 nan 0.000 0.476 175 G N 4.398 113.206 108.800 0.014 0.000 3.367 175 G HA2 0.137 4.096 3.960 -0.002 0.000 0.686 175 G HA3 0.137 4.096 3.960 -0.002 0.000 0.686 175 G C -0.305 174.620 174.900 0.042 0.000 1.146 175 G CA -0.346 44.766 45.100 0.020 0.000 0.913 175 G HN 0.893 nan 8.290 nan 0.000 0.554 176 A N 1.564 124.418 122.820 0.057 0.000 2.630 176 A HA 0.780 5.099 4.320 -0.002 0.000 0.290 176 A C 1.424 179.071 177.584 0.105 0.000 1.267 176 A CA 1.202 53.294 52.037 0.093 0.000 0.950 176 A CB -0.124 18.931 19.000 0.092 0.000 1.144 176 A HN 2.044 nan 8.150 nan 0.000 0.527 177 G N -0.894 107.958 108.800 0.086 0.000 2.630 177 G HA2 0.346 4.305 3.960 -0.002 0.000 0.223 177 G HA3 0.346 4.305 3.960 -0.002 0.000 0.223 177 G C 1.013 175.986 174.900 0.122 0.000 1.434 177 G CA 0.745 45.892 45.100 0.079 0.000 1.057 177 G HN 0.142 nan 8.290 nan 0.000 0.570 178 T N 0.988 115.603 114.554 0.102 0.000 2.652 178 T HA -0.117 4.231 4.350 -0.002 0.000 0.267 178 T C 2.741 177.540 174.700 0.164 0.000 1.039 178 T CA 2.153 64.337 62.100 0.141 0.000 1.153 178 T CB -0.565 68.363 68.868 0.100 0.000 0.863 178 T HN 0.561 nan 8.240 nan 0.000 0.428 179 A N 1.444 124.322 122.820 0.096 0.000 1.873 179 A HA 0.153 4.471 4.320 -0.002 0.000 0.215 179 A C 2.677 180.292 177.584 0.052 0.000 1.186 179 A CA 1.858 53.931 52.037 0.061 0.000 0.616 179 A CB -1.448 17.564 19.000 0.020 0.000 0.823 179 A HN 0.513 nan 8.150 nan 0.000 0.442 180 G N -1.442 107.394 108.800 0.060 0.000 2.440 180 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 180 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 180 G C 1.568 176.502 174.900 0.057 0.000 1.154 180 G CA 1.361 46.487 45.100 0.045 0.000 0.767 180 G HN 0.659 nan 8.290 nan 0.000 0.552 181 Y N 1.814 122.126 120.300 0.020 0.000 2.165 181 Y HA -0.136 4.412 4.550 -0.002 0.000 0.286 181 Y C 2.597 178.519 175.900 0.037 0.000 1.155 181 Y CA 2.120 60.245 58.100 0.042 0.000 1.164 181 Y CB -0.322 38.186 38.460 0.080 0.000 0.978 181 Y HN 0.154 nan 8.280 nan 0.000 0.513 182 N N 0.432 119.054 118.700 -0.130 0.000 2.188 182 N HA -0.146 4.593 4.740 -0.002 0.000 0.184 182 N C 1.997 177.399 175.510 -0.179 0.000 1.018 182 N CA 1.190 54.118 53.050 -0.203 0.000 0.858 182 N CB -0.373 38.121 38.487 0.012 0.000 0.989 182 N HN 0.536 nan 8.380 nan 0.000 0.426 183 A N 1.456 124.208 122.820 -0.113 0.000 1.877 183 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 183 A C 2.423 179.917 177.584 -0.151 0.000 1.186 183 A CA 1.896 53.871 52.037 -0.104 0.000 0.620 183 A CB -0.812 18.148 19.000 -0.067 0.000 0.822 183 A HN 0.321 nan 8.150 nan 0.000 0.443 184 A N -0.142 122.564 122.820 -0.190 0.000 1.883 184 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 184 A C 2.254 179.613 177.584 -0.375 0.000 1.186 184 A CA 2.029 53.912 52.037 -0.256 0.000 0.624 184 A CB -0.559 18.287 19.000 -0.257 0.000 0.822 184 A HN 0.601 nan 8.150 nan 0.000 0.444 185 R N -0.511 119.714 120.500 -0.459 0.000 2.083 185 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 185 R C 1.804 177.983 176.300 -0.201 0.000 1.137 185 R CA 2.009 57.868 56.100 -0.401 0.000 0.951 185 R CB -0.306 29.773 30.300 -0.368 0.000 0.851 185 R HN 0.440 nan 8.270 nan 0.000 0.434 186 I N 0.954 121.427 120.570 -0.162 0.000 2.286 186 I HA -0.086 4.083 4.170 -0.002 0.000 0.245 186 I C 2.569 178.634 176.117 -0.087 0.000 1.104 186 I CA 1.324 62.569 61.300 -0.091 0.000 1.397 186 I CB -1.643 36.316 38.000 -0.067 0.000 1.072 186 I HN 0.301 nan 8.210 nan 0.000 0.417 187 A N 1.170 123.926 122.820 -0.107 0.000 1.908 187 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 187 A C 2.186 179.715 177.584 -0.091 0.000 1.181 187 A CA 2.400 54.384 52.037 -0.088 0.000 0.627 187 A CB -1.134 17.811 19.000 -0.091 0.000 0.818 187 A HN 0.514 nan 8.150 nan 0.000 0.445 188 N N -0.257 118.359 118.700 -0.140 0.000 2.142 188 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 188 N C 1.722 177.193 175.510 -0.066 0.000 1.023 188 N CA 1.793 54.764 53.050 -0.131 0.000 0.852 188 N CB -0.541 37.790 38.487 -0.260 0.000 0.998 188 N HN 0.295 nan 8.380 nan 0.000 0.424 189 G N -0.116 108.653 108.800 -0.051 0.000 2.448 189 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.219 189 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.219 189 G C 1.290 176.183 174.900 -0.011 0.000 1.127 189 G CA 0.531 45.625 45.100 -0.010 0.000 0.766 189 G HN 0.347 nan 8.290 nan 0.000 0.552 190 M N 0.080 119.666 119.600 -0.023 0.000 2.618 190 M HA 0.230 4.708 4.480 -0.002 0.000 0.240 190 M C 1.855 178.147 176.300 -0.014 0.000 1.123 190 M CA 0.785 56.076 55.300 -0.016 0.000 1.060 190 M CB 0.497 33.086 32.600 -0.018 0.000 1.535 190 M HN 0.356 nan 8.290 nan 0.000 0.507 191 G N 0.354 109.144 108.800 -0.017 0.000 2.179 191 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.220 191 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.220 191 G C 0.225 175.118 174.900 -0.012 0.000 0.990 191 G CA -0.102 44.992 45.100 -0.010 0.000 0.646 191 G HN 0.658 nan 8.290 nan 0.000 0.517 192 A N 0.180 122.987 122.820 -0.022 0.000 2.406 192 A HA 0.630 4.949 4.320 -0.002 0.000 0.243 192 A C 0.765 178.343 177.584 -0.011 0.000 1.082 192 A CA 1.198 53.224 52.037 -0.020 0.000 0.786 192 A CB 0.260 19.242 19.000 -0.030 0.000 1.029 192 A HN 0.811 nan 8.150 nan 0.000 0.495 193 T N 1.664 116.223 114.554 0.007 0.000 2.729 193 T HA 0.451 4.800 4.350 -0.002 0.000 0.296 193 T C -0.314 174.412 174.700 0.042 0.000 0.928 193 T CA -0.100 62.029 62.100 0.049 0.000 1.045 193 T CB 0.241 69.135 68.868 0.045 0.000 0.902 193 T HN 0.401 nan 8.240 nan 0.000 0.500 194 V N 4.425 124.378 119.914 0.064 0.000 2.448 194 V HA 0.449 4.568 4.120 -0.002 0.000 0.295 194 V C 0.283 176.431 176.094 0.089 0.000 1.025 194 V CA -0.780 61.529 62.300 0.015 0.000 0.859 194 V CB 1.902 33.676 31.823 -0.081 0.000 0.988 194 V HN 0.900 nan 8.190 nan 0.000 0.431 195 T N 4.435 119.021 114.554 0.053 0.000 2.779 195 T HA 0.592 4.940 4.350 -0.002 0.000 0.280 195 T C -0.336 174.381 174.700 0.029 0.000 0.987 195 T CA -0.402 61.739 62.100 0.068 0.000 0.966 195 T CB 1.578 70.465 68.868 0.031 0.000 0.933 195 T HN 0.342 nan 8.240 nan 0.000 0.442 196 V N 4.762 124.699 119.914 0.038 0.000 2.435 196 V HA 0.528 4.647 4.120 -0.002 0.000 0.290 196 V C -0.427 175.692 176.094 0.042 0.000 1.030 196 V CA -0.875 61.442 62.300 0.029 0.000 0.881 196 V CB 1.336 33.176 31.823 0.027 0.000 0.983 196 V HN 0.678 nan 8.190 nan 0.000 0.445 197 L N 4.367 125.606 121.223 0.027 0.000 2.334 197 L HA 0.766 5.105 4.340 -0.002 0.000 0.276 197 L C -0.277 176.594 176.870 0.001 0.000 1.014 197 L CA 0.091 54.940 54.840 0.014 0.000 0.815 197 L CB 1.690 43.746 42.059 -0.006 0.000 1.268 197 L HN 0.622 nan 8.230 nan 0.000 0.428 198 D N 0.383 120.773 120.400 -0.016 0.000 2.623 198 D HA 0.316 4.954 4.640 -0.002 0.000 0.241 198 D C 0.299 176.540 176.300 -0.098 0.000 1.241 198 D CA -0.435 53.548 54.000 -0.029 0.000 0.788 198 D CB 2.111 42.928 40.800 0.028 0.000 1.413 198 D HN 0.473 nan 8.370 nan 0.000 0.429 199 I N -0.870 119.634 120.570 -0.109 0.000 3.419 199 I HA 0.202 4.370 4.170 -0.002 0.000 0.286 199 I C 0.683 176.873 176.117 0.121 0.000 1.268 199 I CA 0.055 61.283 61.300 -0.120 0.000 1.414 199 I CB -0.045 37.895 38.000 -0.100 0.000 1.074 199 I HN -0.025 nan 8.210 nan 0.000 0.457 200 N N 2.491 121.244 118.700 0.089 0.000 2.469 200 N HA 0.281 5.020 4.740 -0.002 0.000 0.239 200 N C 0.700 176.283 175.510 0.123 0.000 1.053 200 N CA -0.109 53.004 53.050 0.104 0.000 0.937 200 N CB 0.879 39.405 38.487 0.066 0.000 1.163 200 N HN 0.289 nan 8.380 nan 0.000 0.509 201 I N 1.364 122.022 120.570 0.148 0.000 2.493 201 I HA -0.174 3.994 4.170 -0.002 0.000 0.254 201 I C 1.203 177.371 176.117 0.084 0.000 1.160 201 I CA 0.627 62.006 61.300 0.131 0.000 1.445 201 I CB 0.072 38.132 38.000 0.100 0.000 1.086 201 I HN 0.431 nan 8.210 nan 0.000 0.433 202 D N 1.375 121.815 120.400 0.066 0.000 2.178 202 D HA -0.139 4.500 4.640 -0.002 0.000 0.202 202 D C 2.073 178.403 176.300 0.049 0.000 0.974 202 D CA 1.066 55.095 54.000 0.048 0.000 0.841 202 D CB -0.010 40.811 40.800 0.036 0.000 0.953 202 D HN 0.389 nan 8.370 nan 0.000 0.478 203 K N 0.438 120.872 120.400 0.057 0.000 2.097 203 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 203 K C 2.347 178.997 176.600 0.083 0.000 1.050 203 K CA 0.428 56.751 56.287 0.061 0.000 0.938 203 K CB 0.005 32.541 32.500 0.060 0.000 0.718 203 K HN 0.156 nan 8.250 nan 0.000 0.442 204 L N 0.588 121.866 121.223 0.091 0.000 2.046 204 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 204 L C 2.519 179.445 176.870 0.093 0.000 1.077 204 L CA 1.252 56.152 54.840 0.101 0.000 0.747 204 L CB -0.459 41.667 42.059 0.112 0.000 0.896 204 L HN 0.165 nan 8.230 nan 0.000 0.432 205 R N -0.081 120.465 120.500 0.075 0.000 2.081 205 R HA -0.189 4.150 4.340 -0.002 0.000 0.235 205 R C 2.339 178.676 176.300 0.062 0.000 1.131 205 R CA 1.449 57.586 56.100 0.061 0.000 0.960 205 R CB -0.355 29.972 30.300 0.044 0.000 0.856 205 R HN 0.481 nan 8.270 nan 0.000 0.436 206 Q N 0.547 120.382 119.800 0.058 0.000 2.077 206 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 206 Q C 2.253 178.323 176.000 0.115 0.000 0.989 206 Q CA 1.520 57.354 55.803 0.053 0.000 0.853 206 Q CB -0.211 28.538 28.738 0.019 0.000 0.907 206 Q HN 0.345 nan 8.270 nan 0.000 0.418 207 L N 0.264 121.595 121.223 0.179 0.000 2.083 207 L HA -0.209 4.129 4.340 -0.002 0.000 0.209 207 L C 2.039 179.078 176.870 0.283 0.000 1.083 207 L CA 1.168 56.194 54.840 0.310 0.000 0.752 207 L CB -0.268 41.941 42.059 0.248 0.000 0.899 207 L HN 0.271 nan 8.230 nan 0.000 0.433 208 D N -0.313 120.184 120.400 0.161 0.000 2.178 208 D HA -0.151 4.487 4.640 -0.002 0.000 0.202 208 D C 2.098 178.456 176.300 0.097 0.000 0.974 208 D CA 1.188 55.258 54.000 0.117 0.000 0.841 208 D CB 0.235 41.082 40.800 0.079 0.000 0.953 208 D HN 0.271 nan 8.370 nan 0.000 0.478 209 A N 0.183 123.048 122.820 0.075 0.000 1.874 209 A HA -0.092 4.227 4.320 -0.002 0.000 0.214 209 A C 2.155 179.735 177.584 -0.006 0.000 1.189 209 A CA 1.422 53.476 52.037 0.028 0.000 0.615 209 A CB -0.727 18.280 19.000 0.011 0.000 0.830 209 A HN 0.314 nan 8.150 nan 0.000 0.443 210 E N -1.351 118.836 120.200 -0.021 0.000 2.110 210 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 210 E C 0.494 176.811 176.600 -0.471 0.000 0.988 210 E CA 1.220 57.467 56.400 -0.254 0.000 0.804 210 E CB -0.096 29.422 29.700 -0.305 0.000 0.745 210 E HN 0.641 nan 8.360 nan 0.000 0.458 211 F N -1.301 118.668 119.950 0.032 0.000 2.698 211 F HA 0.250 4.776 4.527 -0.002 0.000 0.304 211 F C 0.208 175.998 175.800 -0.017 0.000 1.108 211 F CA -0.491 57.513 58.000 0.005 0.000 1.263 211 F CB 0.403 39.399 39.000 -0.006 0.000 1.013 211 F HN -0.039 nan 8.300 nan 0.000 0.532 212 C N 1.429 120.786 119.300 0.096 0.000 4.235 212 C HA -0.075 4.384 4.460 -0.002 0.000 0.301 212 C C 1.889 176.904 174.990 0.042 0.000 1.409 212 C CA 0.233 59.283 59.018 0.052 0.000 2.024 212 C CB -2.189 25.570 27.740 0.032 0.000 1.286 212 C HN 1.106 nan 8.230 nan 0.000 0.746 213 G N -0.382 108.447 108.800 0.047 0.000 2.189 213 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.267 213 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.267 213 G C 0.988 175.798 174.900 -0.150 0.000 0.975 213 G CA 1.206 46.291 45.100 -0.025 0.000 0.644 213 G HN 0.813 nan 8.290 nan 0.000 0.537 214 R N 0.042 120.495 120.500 -0.078 0.000 2.091 214 R HA 0.096 4.435 4.340 -0.002 0.000 0.238 214 R C 1.243 177.359 176.300 -0.307 0.000 1.136 214 R CA 1.192 57.202 56.100 -0.150 0.000 0.959 214 R CB -0.199 30.101 30.300 -0.000 0.000 0.856 214 R HN 0.492 nan 8.270 nan 0.000 0.437 215 I N 2.064 122.508 120.570 -0.210 0.000 2.363 215 I HA 0.046 4.215 4.170 -0.002 0.000 0.292 215 I C -0.325 175.679 176.117 -0.187 0.000 1.075 215 I CA -0.324 60.829 61.300 -0.244 0.000 1.333 215 I CB 0.826 38.616 38.000 -0.351 0.000 1.415 215 I HN 0.233 nan 8.210 nan 0.000 0.502 216 H N 3.592 122.652 119.070 -0.016 0.000 2.790 216 H HA 0.250 4.805 4.556 -0.002 0.000 0.358 216 H C 0.381 175.721 175.328 0.019 0.000 1.103 216 H CA 0.081 56.135 56.048 0.010 0.000 1.426 216 H CB 0.627 30.391 29.762 0.004 0.000 1.424 216 H HN 0.567 nan 8.280 nan 0.000 0.599 217 T N 1.348 115.996 114.554 0.156 0.000 2.876 217 T HA 0.666 5.014 4.350 -0.002 0.000 0.289 217 T C -0.370 174.403 174.700 0.121 0.000 1.014 217 T CA -1.329 60.841 62.100 0.117 0.000 0.986 217 T CB 1.758 70.689 68.868 0.104 0.000 1.021 217 T HN 0.401 nan 8.240 nan 0.000 0.458 218 R N 1.701 122.266 120.500 0.110 0.000 2.574 218 R HA 0.269 4.607 4.340 -0.002 0.000 0.288 218 R C -1.316 175.070 176.300 0.143 0.000 1.004 218 R CA -0.818 55.354 56.100 0.120 0.000 0.895 218 R CB 1.704 32.055 30.300 0.086 0.000 1.191 218 R HN 0.911 nan 8.270 nan 0.000 0.444 219 Y N 1.409 121.737 120.300 0.047 0.000 2.721 219 Y HA -0.062 4.487 4.550 -0.002 0.000 0.329 219 Y C 0.577 176.506 175.900 0.047 0.000 1.211 219 Y CA 0.896 59.022 58.100 0.043 0.000 1.512 219 Y CB 0.717 39.199 38.460 0.036 0.000 1.249 219 Y HN 0.479 nan 8.280 nan 0.000 0.549 220 S N 5.123 120.508 115.700 -0.526 0.000 2.422 220 S HA 0.347 4.816 4.470 -0.002 0.000 0.283 220 S C -0.637 173.692 174.600 -0.452 0.000 1.163 220 S CA -0.247 57.738 58.200 -0.359 0.000 1.054 220 S CB -0.565 62.481 63.200 -0.257 0.000 0.967 220 S HN 0.740 nan 8.310 nan 0.000 0.499 221 S N 3.615 119.220 115.700 -0.158 0.000 2.632 221 S HA 0.763 5.232 4.470 -0.002 0.000 0.289 221 S C 1.094 175.710 174.600 0.028 0.000 1.115 221 S CA -0.401 57.775 58.200 -0.040 0.000 0.889 221 S CB 1.191 64.443 63.200 0.086 0.000 1.116 221 S HN 0.683 nan 8.310 nan 0.000 0.486 222 A N 0.523 123.376 122.820 0.055 0.000 1.917 222 A HA -0.070 4.248 4.320 -0.002 0.000 0.219 222 A C 1.827 179.468 177.584 0.095 0.000 1.182 222 A CA 1.860 53.936 52.037 0.064 0.000 0.633 222 A CB -1.460 17.581 19.000 0.068 0.000 0.819 222 A HN 0.981 nan 8.150 nan 0.000 0.448 223 Y N 0.335 120.636 120.300 0.001 0.000 2.145 223 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 223 Y C 2.490 178.389 175.900 -0.002 0.000 1.145 223 Y CA 2.112 60.213 58.100 0.001 0.000 1.148 223 Y CB 0.057 38.524 38.460 0.013 0.000 0.981 223 Y HN 0.307 nan 8.280 nan 0.000 0.507 224 E N 0.192 120.515 120.200 0.205 0.000 2.107 224 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 224 E C 2.373 178.985 176.600 0.020 0.000 0.982 224 E CA 0.842 57.307 56.400 0.108 0.000 0.809 224 E CB -0.423 29.348 29.700 0.118 0.000 0.756 224 E HN 0.529 nan 8.360 nan 0.000 0.459 225 L N 1.017 122.248 121.223 0.013 0.000 1.989 225 L HA -0.245 4.094 4.340 -0.002 0.000 0.211 225 L C 2.389 179.239 176.870 -0.034 0.000 1.071 225 L CA 1.508 56.343 54.840 -0.008 0.000 0.749 225 L CB -0.287 41.773 42.059 0.001 0.000 0.890 225 L HN 0.155 nan 8.230 nan 0.000 0.431 226 E N -0.569 119.598 120.200 -0.055 0.000 2.049 226 E HA -0.242 4.106 4.350 -0.002 0.000 0.198 226 E C 2.018 178.546 176.600 -0.120 0.000 1.007 226 E CA 1.292 57.634 56.400 -0.096 0.000 0.809 226 E CB -0.416 29.197 29.700 -0.145 0.000 0.749 226 E HN 0.626 nan 8.360 nan 0.000 0.450 227 G N 0.932 109.644 108.800 -0.148 0.000 2.421 227 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 227 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 227 G C 1.695 176.545 174.900 -0.083 0.000 1.171 227 G CA 0.997 46.017 45.100 -0.134 0.000 0.775 227 G HN 0.365 nan 8.290 nan 0.000 0.543 228 A N 0.071 122.855 122.820 -0.061 0.000 1.883 228 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 228 A C 2.612 180.163 177.584 -0.054 0.000 1.186 228 A CA 1.967 53.976 52.037 -0.048 0.000 0.624 228 A CB -0.737 18.245 19.000 -0.029 0.000 0.822 228 A HN 0.275 nan 8.150 nan 0.000 0.444 229 V N 0.069 119.948 119.914 -0.058 0.000 2.427 229 V HA -0.243 3.875 4.120 -0.002 0.000 0.248 229 V C 2.406 178.463 176.094 -0.063 0.000 1.051 229 V CA 2.266 64.525 62.300 -0.068 0.000 1.048 229 V CB -0.636 31.142 31.823 -0.076 0.000 0.666 229 V HN 0.545 nan 8.190 nan 0.000 0.456 230 K N -0.103 120.262 120.400 -0.058 0.000 2.147 230 K HA -0.126 4.192 4.320 -0.002 0.000 0.205 230 K C 2.197 178.771 176.600 -0.043 0.000 1.049 230 K CA 1.234 57.495 56.287 -0.044 0.000 0.936 230 K CB -0.184 32.282 32.500 -0.057 0.000 0.722 230 K HN 0.415 nan 8.250 nan 0.000 0.446 231 R N 0.358 120.827 120.500 -0.051 0.000 2.275 231 R HA 0.131 4.469 4.340 -0.002 0.000 0.199 231 R C 0.481 176.754 176.300 -0.046 0.000 0.989 231 R CA -0.053 56.018 56.100 -0.048 0.000 1.016 231 R CB 0.235 30.503 30.300 -0.053 0.000 0.918 231 R HN 0.041 nan 8.270 nan 0.000 0.473 232 A N 1.064 123.854 122.820 -0.051 0.000 2.371 232 A HA 0.090 4.409 4.320 -0.002 0.000 0.257 232 A C 0.149 177.704 177.584 -0.048 0.000 1.089 232 A CA -0.430 51.576 52.037 -0.052 0.000 0.794 232 A CB 0.504 19.465 19.000 -0.064 0.000 1.029 232 A HN 0.048 nan 8.150 nan 0.000 0.488 233 D N -0.187 120.186 120.400 -0.044 0.000 2.277 233 D HA 0.111 4.750 4.640 -0.002 0.000 0.209 233 D C -0.252 176.021 176.300 -0.045 0.000 0.970 233 D CA 0.941 54.918 54.000 -0.038 0.000 0.874 233 D CB 0.330 41.111 40.800 -0.030 0.000 0.982 233 D HN 0.317 nan 8.370 nan 0.000 0.504 234 L N 0.940 122.132 121.223 -0.053 0.000 2.470 234 L HA 0.360 4.699 4.340 -0.002 0.000 0.268 234 L C -1.487 175.342 176.870 -0.070 0.000 0.964 234 L CA -0.698 54.106 54.840 -0.060 0.000 0.839 234 L CB 2.309 44.341 42.059 -0.045 0.000 1.276 234 L HN -0.358 nan 8.230 nan 0.000 0.403 235 V N 6.343 126.200 119.914 -0.095 0.000 2.495 235 V HA 0.550 4.669 4.120 -0.002 0.000 0.298 235 V C -0.178 175.922 176.094 0.010 0.000 1.031 235 V CA -0.373 61.880 62.300 -0.078 0.000 0.871 235 V CB 1.777 33.480 31.823 -0.201 0.000 0.988 235 V HN 0.619 nan 8.190 nan 0.000 0.432 236 I N 3.782 124.384 120.570 0.054 0.000 2.411 236 I HA 0.502 4.671 4.170 -0.002 0.000 0.284 236 I C 0.737 176.910 176.117 0.093 0.000 1.012 236 I CA -0.319 61.021 61.300 0.067 0.000 1.119 236 I CB 1.792 39.788 38.000 -0.008 0.000 1.261 236 I HN 0.731 nan 8.210 nan 0.000 0.448 237 G N 4.507 113.352 108.800 0.075 0.000 2.350 237 G HA2 0.539 4.497 3.960 -0.002 0.000 0.306 237 G HA3 0.539 4.497 3.960 -0.002 0.000 0.306 237 G C 0.176 174.989 174.900 -0.145 0.000 1.094 237 G CA -0.213 44.828 45.100 -0.098 0.000 0.953 237 G HN 0.775 nan 8.290 nan 0.000 0.420 238 A N 2.834 125.612 122.820 -0.070 0.000 2.663 238 A HA 0.518 4.837 4.320 -0.002 0.000 0.273 238 A C 0.481 178.045 177.584 -0.033 0.000 0.932 238 A CA -0.079 51.925 52.037 -0.054 0.000 1.055 238 A CB -0.055 18.932 19.000 -0.021 0.000 1.206 238 A HN 1.363 nan 8.150 nan 0.000 0.485 239 V N -1.926 117.960 119.914 -0.047 0.000 2.904 239 V HA 0.888 5.007 4.120 -0.002 0.000 0.305 239 V C -0.394 175.687 176.094 -0.023 0.000 1.067 239 V CA -0.804 61.481 62.300 -0.025 0.000 1.044 239 V CB 1.383 33.193 31.823 -0.022 0.000 1.050 239 V HN 0.633 nan 8.190 nan 0.000 0.475 240 L N 2.953 124.174 121.223 -0.004 0.000 2.513 240 L HA 0.730 5.069 4.340 -0.002 0.000 0.261 240 L C -1.114 175.764 176.870 0.014 0.000 0.945 240 L CA -0.194 54.651 54.840 0.007 0.000 0.848 240 L CB 2.207 44.279 42.059 0.021 0.000 1.334 240 L HN 0.616 nan 8.230 nan 0.000 0.407 241 V N 5.797 125.720 119.914 0.015 0.000 2.350 241 V HA 0.477 4.596 4.120 -0.002 0.000 0.285 241 V C -2.155 173.954 176.094 0.025 0.000 1.014 241 V CA -1.577 60.733 62.300 0.017 0.000 0.831 241 V CB 1.502 33.331 31.823 0.010 0.000 1.000 241 V HN 0.698 nan 8.190 nan 0.000 0.433 242 P HA 0.162 nan 4.420 nan 0.000 0.261 242 P C 1.081 178.404 177.300 0.039 0.000 1.183 242 P CA 1.440 64.565 63.100 0.043 0.000 0.761 242 P CB 0.564 32.289 31.700 0.041 0.000 0.785 243 G N 1.915 110.748 108.800 0.055 0.000 2.212 243 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.266 243 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.266 243 G C 0.411 175.334 174.900 0.038 0.000 0.978 243 G CA 0.150 45.279 45.100 0.048 0.000 0.632 243 G HN 0.872 nan 8.290 nan 0.000 0.537 244 A N -0.416 122.423 122.820 0.032 0.000 2.281 244 A HA 0.795 5.113 4.320 -0.002 0.000 0.329 244 A C 0.417 178.016 177.584 0.026 0.000 1.122 244 A CA 0.323 52.372 52.037 0.020 0.000 0.850 244 A CB 0.744 19.748 19.000 0.007 0.000 1.207 244 A HN 0.720 nan 8.150 nan 0.000 0.495 245 K N 0.975 121.386 120.400 0.018 0.000 2.484 245 K HA 0.350 4.669 4.320 -0.002 0.000 0.280 245 K C 0.344 176.948 176.600 0.007 0.000 1.013 245 K CA 0.313 56.609 56.287 0.014 0.000 1.029 245 K CB 0.287 32.795 32.500 0.013 0.000 0.902 245 K HN 0.829 nan 8.250 nan 0.000 0.481 246 A N 6.178 128.996 122.820 -0.004 0.000 2.462 246 A HA 0.249 4.567 4.320 -0.002 0.000 0.243 246 A C -2.121 175.460 177.584 -0.004 0.000 1.076 246 A CA -1.139 50.889 52.037 -0.015 0.000 0.773 246 A CB -0.314 18.659 19.000 -0.046 0.000 1.010 246 A HN 0.673 nan 8.150 nan 0.000 0.493 247 P HA 0.194 nan 4.420 nan 0.000 0.275 247 P C -0.970 176.345 177.300 0.026 0.000 1.228 247 P CA -0.346 62.762 63.100 0.014 0.000 0.786 247 P CB 0.581 32.288 31.700 0.012 0.000 0.927 248 K N 3.156 123.584 120.400 0.046 0.000 2.250 248 K HA 0.236 4.554 4.320 -0.002 0.000 0.285 248 K C 0.792 177.447 176.600 0.091 0.000 1.097 248 K CA -0.177 56.158 56.287 0.081 0.000 0.913 248 K CB 0.204 32.755 32.500 0.085 0.000 1.179 248 K HN 0.501 nan 8.250 nan 0.000 0.462 249 L N 1.065 122.358 121.223 0.118 0.000 2.575 249 L HA 0.151 4.489 4.340 -0.002 0.000 0.228 249 L C 0.277 177.223 176.870 0.127 0.000 1.075 249 L CA 0.070 54.972 54.840 0.104 0.000 0.867 249 L CB 0.631 42.742 42.059 0.087 0.000 1.097 249 L HN 0.071 nan 8.230 nan 0.000 0.485 250 V N 0.806 120.840 119.914 0.199 0.000 2.349 250 V HA 0.226 4.344 4.120 -0.002 0.000 0.284 250 V C 0.336 176.528 176.094 0.165 0.000 1.014 250 V CA -0.658 61.729 62.300 0.144 0.000 0.826 250 V CB 1.285 33.138 31.823 0.049 0.000 1.009 250 V HN 0.274 nan 8.190 nan 0.000 0.431 251 S N 3.508 119.280 115.700 0.120 0.000 2.614 251 S HA 0.253 4.721 4.470 -0.002 0.000 0.265 251 S C 0.958 175.646 174.600 0.146 0.000 1.303 251 S CA -0.469 57.807 58.200 0.128 0.000 1.000 251 S CB 0.914 64.171 63.200 0.095 0.000 0.935 251 S HN 0.572 nan 8.310 nan 0.000 0.551 252 N N 1.270 120.062 118.700 0.153 0.000 2.244 252 N HA -0.081 4.658 4.740 -0.002 0.000 0.183 252 N C 1.881 177.510 175.510 0.198 0.000 1.016 252 N CA 1.279 54.444 53.050 0.192 0.000 0.866 252 N CB -0.850 37.729 38.487 0.153 0.000 0.980 252 N HN 0.706 nan 8.380 nan 0.000 0.430 253 S N 0.672 116.449 115.700 0.129 0.000 2.359 253 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 253 S C 1.859 176.526 174.600 0.113 0.000 1.035 253 S CA 0.761 59.010 58.200 0.081 0.000 1.018 253 S CB -0.370 62.883 63.200 0.089 0.000 0.876 253 S HN 0.246 nan 8.310 nan 0.000 0.448 254 L N 1.883 123.178 121.223 0.120 0.000 2.042 254 L HA -0.008 4.330 4.340 -0.002 0.000 0.210 254 L C 2.284 179.208 176.870 0.089 0.000 1.076 254 L CA 1.708 56.619 54.840 0.117 0.000 0.749 254 L CB -0.881 41.207 42.059 0.050 0.000 0.893 254 L HN 0.251 nan 8.230 nan 0.000 0.432 255 V N 0.167 120.130 119.914 0.082 0.000 2.490 255 V HA -0.285 3.834 4.120 -0.002 0.000 0.250 255 V C 2.783 178.876 176.094 -0.003 0.000 1.061 255 V CA 1.490 63.845 62.300 0.092 0.000 1.064 255 V CB -1.395 30.566 31.823 0.230 0.000 0.670 255 V HN 0.629 nan 8.190 nan 0.000 0.461 256 A N -0.902 121.787 122.820 -0.218 0.000 2.070 256 A HA -0.222 4.096 4.320 -0.002 0.000 0.220 256 A C 1.797 179.115 177.584 -0.443 0.000 1.159 256 A CA 1.698 53.379 52.037 -0.595 0.000 0.656 256 A CB -0.700 17.716 19.000 -0.973 0.000 0.800 256 A HN 0.738 nan 8.150 nan 0.000 0.453 257 H N -1.663 117.328 119.070 -0.132 0.000 2.529 257 H HA 0.361 4.916 4.556 -0.002 0.000 0.277 257 H C 0.569 175.855 175.328 -0.070 0.000 1.004 257 H CA -0.231 55.761 56.048 -0.093 0.000 1.167 257 H CB 0.016 29.727 29.762 -0.084 0.000 1.445 257 H HN 0.403 nan 8.280 nan 0.000 0.554 258 M N 0.578 120.187 119.600 0.015 0.000 2.197 258 M HA 0.162 4.641 4.480 -0.002 0.000 0.305 258 M C 0.224 176.518 176.300 -0.009 0.000 1.162 258 M CA -0.259 55.041 55.300 -0.000 0.000 1.099 258 M CB 0.948 33.543 32.600 -0.009 0.000 1.430 258 M HN 0.037 nan 8.290 nan 0.000 0.481 259 K N 1.515 121.907 120.400 -0.013 0.000 2.401 259 K HA 0.168 4.487 4.320 -0.002 0.000 0.278 259 K C -2.378 174.217 176.600 -0.008 0.000 1.018 259 K CA -1.330 54.949 56.287 -0.013 0.000 0.981 259 K CB -0.302 32.188 32.500 -0.017 0.000 0.933 259 K HN 0.218 nan 8.250 nan 0.000 0.477 260 P HA -0.073 nan 4.420 nan 0.000 0.261 260 P C 0.470 177.771 177.300 0.003 0.000 1.183 260 P CA 0.852 63.953 63.100 0.001 0.000 0.761 260 P CB 0.528 32.227 31.700 -0.002 0.000 0.785 261 G N 2.073 110.880 108.800 0.012 0.000 2.143 261 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.249 261 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.249 261 G C 0.475 175.381 174.900 0.009 0.000 0.981 261 G CA -0.076 45.032 45.100 0.014 0.000 0.665 261 G HN 0.837 nan 8.290 nan 0.000 0.528 262 A N -0.820 122.001 122.820 0.002 0.000 2.466 262 A HA 0.627 4.946 4.320 -0.002 0.000 0.238 262 A C 0.540 178.115 177.584 -0.015 0.000 1.074 262 A CA 0.752 52.780 52.037 -0.016 0.000 0.774 262 A CB 0.834 19.815 19.000 -0.032 0.000 1.015 262 A HN 1.246 nan 8.150 nan 0.000 0.498 263 V N 2.098 121.989 119.914 -0.039 0.000 2.555 263 V HA 0.496 4.614 4.120 -0.002 0.000 0.302 263 V C -0.747 175.268 176.094 -0.133 0.000 1.038 263 V CA -0.333 61.938 62.300 -0.050 0.000 0.887 263 V CB 1.301 33.121 31.823 -0.006 0.000 0.991 263 V HN 0.677 nan 8.190 nan 0.000 0.434 264 L N 5.129 126.222 121.223 -0.216 0.000 2.376 264 L HA 0.597 4.935 4.340 -0.002 0.000 0.275 264 L C -0.466 176.339 176.870 -0.110 0.000 0.987 264 L CA -0.259 54.375 54.840 -0.344 0.000 0.828 264 L CB 2.037 43.496 42.059 -1.000 0.000 1.249 264 L HN 0.388 nan 8.230 nan 0.000 0.409 265 V N 1.899 121.847 119.914 0.056 0.000 2.328 265 V HA 0.289 4.408 4.120 -0.002 0.000 0.278 265 V C -0.440 175.688 176.094 0.056 0.000 1.021 265 V CA -0.505 61.831 62.300 0.060 0.000 0.838 265 V CB 1.446 33.219 31.823 -0.083 0.000 0.999 265 V HN 0.597 nan 8.190 nan 0.000 0.447 266 D N 4.568 124.927 120.400 -0.068 0.000 2.468 266 D HA 0.321 4.960 4.640 -0.002 0.000 0.218 266 D C 1.123 177.286 176.300 -0.228 0.000 1.155 266 D CA -0.079 53.645 54.000 -0.460 0.000 0.924 266 D CB 0.966 41.392 40.800 -0.624 0.000 1.029 266 D HN 0.475 nan 8.370 nan 0.000 0.515 267 I N 1.827 122.285 120.570 -0.187 0.000 2.315 267 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 267 I C 2.113 178.135 176.117 -0.158 0.000 1.117 267 I CA 0.611 61.835 61.300 -0.126 0.000 1.404 267 I CB -0.083 37.864 38.000 -0.089 0.000 1.071 267 I HN 0.330 nan 8.210 nan 0.000 0.419 268 A N 0.638 123.335 122.820 -0.204 0.000 2.255 268 A HA -0.067 4.252 4.320 -0.002 0.000 0.206 268 A C 2.070 179.546 177.584 -0.180 0.000 1.193 268 A CA 0.426 52.355 52.037 -0.180 0.000 0.794 268 A CB -0.716 18.176 19.000 -0.180 0.000 0.794 268 A HN 0.378 nan 8.150 nan 0.000 0.481 269 I N 1.380 121.839 120.570 -0.186 0.000 2.335 269 I HA -0.254 3.915 4.170 -0.002 0.000 0.251 269 I C 1.921 177.944 176.117 -0.157 0.000 1.129 269 I CA 2.102 63.317 61.300 -0.141 0.000 1.402 269 I CB -0.282 37.657 38.000 -0.103 0.000 1.069 269 I HN 0.563 nan 8.210 nan 0.000 0.424 270 D N -0.611 119.649 120.400 -0.234 0.000 2.263 270 D HA -0.215 4.423 4.640 -0.002 0.000 0.208 270 D C 1.378 177.499 176.300 -0.299 0.000 0.971 270 D CA 1.038 54.795 54.000 -0.405 0.000 0.867 270 D CB -0.551 39.813 40.800 -0.726 0.000 0.929 270 D HN 0.419 nan 8.370 nan 0.000 0.492 271 Q N -0.605 119.107 119.800 -0.147 0.000 2.188 271 Q HA 0.351 4.690 4.340 -0.002 0.000 0.212 271 Q C 1.069 177.051 176.000 -0.031 0.000 0.846 271 Q CA 0.447 56.227 55.803 -0.037 0.000 0.989 271 Q CB 1.114 29.850 28.738 -0.002 0.000 1.114 271 Q HN 0.544 nan 8.270 nan 0.000 0.488 272 G N -0.234 108.537 108.800 -0.049 0.000 2.253 272 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.209 272 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.209 272 G C 0.408 175.290 174.900 -0.030 0.000 0.997 272 G CA -0.043 45.042 45.100 -0.024 0.000 0.640 272 G HN 0.821 nan 8.290 nan 0.000 0.496 273 G N -1.725 107.031 108.800 -0.073 0.000 3.055 273 G HA2 0.256 4.215 3.960 -0.002 0.000 0.686 273 G HA3 0.256 4.215 3.960 -0.002 0.000 0.686 273 G C 1.004 175.832 174.900 -0.121 0.000 1.087 273 G CA 0.671 45.699 45.100 -0.120 0.000 0.779 273 G HN 2.030 nan 8.290 nan 0.000 0.599 274 C N 1.069 120.209 119.300 -0.267 0.000 2.697 274 C HA 0.669 5.128 4.460 -0.002 0.000 0.267 274 C C 1.023 176.034 174.990 0.035 0.000 1.278 274 C CA -0.868 58.061 59.018 -0.148 0.000 1.708 274 C CB -1.757 25.889 27.740 -0.157 0.000 1.860 274 C HN 0.518 nan 8.230 nan 0.000 0.589 275 F N 1.508 121.492 119.950 0.056 0.000 2.421 275 F HA 0.338 4.864 4.527 -0.002 0.000 0.337 275 F C 1.700 177.612 175.800 0.186 0.000 1.105 275 F CA -0.750 57.322 58.000 0.121 0.000 1.049 275 F CB 0.886 39.968 39.000 0.136 0.000 1.139 275 F HN 0.135 nan 8.300 nan 0.000 0.479 276 E N 2.566 122.984 120.200 0.362 0.000 2.097 276 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 276 E C 2.056 178.802 176.600 0.244 0.000 1.000 276 E CA 1.476 58.019 56.400 0.239 0.000 0.804 276 E CB -0.132 29.672 29.700 0.172 0.000 0.740 276 E HN 0.945 nan 8.360 nan 0.000 0.454 277 G N 0.110 109.109 108.800 0.331 0.000 2.920 277 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.208 277 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.208 277 G C 0.311 175.419 174.900 0.347 0.000 1.159 277 G CA -0.074 45.124 45.100 0.163 0.000 0.784 277 G HN 0.062 nan 8.290 nan 0.000 0.535 278 S N 0.544 116.581 115.700 0.563 0.000 2.549 278 S HA 0.465 4.934 4.470 -0.002 0.000 0.279 278 S C 0.329 175.108 174.600 0.299 0.000 1.321 278 S CA -0.239 58.302 58.200 0.568 0.000 1.054 278 S CB 0.682 64.104 63.200 0.369 0.000 0.899 278 S HN 0.697 nan 8.310 nan 0.000 0.497 279 R N 1.801 122.473 120.500 0.287 0.000 2.740 279 R HA 0.554 4.893 4.340 -0.002 0.000 0.273 279 R C -3.435 172.906 176.300 0.068 0.000 0.998 279 R CA -2.390 53.741 56.100 0.051 0.000 0.900 279 R CB 0.523 30.735 30.300 -0.146 0.000 1.223 279 R HN 0.247 nan 8.270 nan 0.000 0.466 280 P HA -0.017 nan 4.420 nan 0.000 0.264 280 P C -0.409 176.880 177.300 -0.018 0.000 1.193 280 P CA 0.237 63.329 63.100 -0.012 0.000 0.763 280 P CB 0.986 32.665 31.700 -0.036 0.000 0.810 281 T N -0.450 114.086 114.554 -0.030 0.000 2.905 281 T HA 0.753 5.101 4.350 -0.002 0.000 0.283 281 T C -0.023 174.601 174.700 -0.126 0.000 1.031 281 T CA -0.627 61.442 62.100 -0.051 0.000 1.002 281 T CB 1.442 70.294 68.868 -0.027 0.000 1.200 281 T HN 0.494 nan 8.240 nan 0.000 0.560 282 T N -1.915 112.575 114.554 -0.107 0.000 2.916 282 T HA 0.452 4.801 4.350 -0.002 0.000 0.292 282 T C 0.257 174.879 174.700 -0.130 0.000 1.064 282 T CA -0.868 61.175 62.100 -0.096 0.000 1.011 282 T CB 1.037 69.906 68.868 0.003 0.000 1.152 282 T HN 0.571 nan 8.240 nan 0.000 0.510 283 Y N 0.275 120.548 120.300 -0.046 0.000 2.403 283 Y HA -0.103 4.446 4.550 -0.002 0.000 0.291 283 Y C 2.081 177.949 175.900 -0.054 0.000 1.143 283 Y CA 0.997 59.085 58.100 -0.020 0.000 1.257 283 Y CB -0.034 38.451 38.460 0.041 0.000 0.984 283 Y HN 0.671 nan 8.280 nan 0.000 0.550 284 D N -1.427 118.985 120.400 0.021 0.000 2.123 284 D HA -0.103 4.535 4.640 -0.002 0.000 0.200 284 D C 0.345 176.341 176.300 -0.508 0.000 0.976 284 D CA 1.468 55.329 54.000 -0.232 0.000 0.831 284 D CB -0.062 40.584 40.800 -0.256 0.000 0.974 284 D HN 0.335 nan 8.370 nan 0.000 0.469 285 H N -0.727 118.368 119.070 0.041 0.000 2.448 285 H HA 0.183 4.737 4.556 -0.002 0.000 0.237 285 H C -1.762 173.556 175.328 -0.017 0.000 1.391 285 H CA -1.122 54.946 56.048 0.034 0.000 1.477 285 H CB 1.752 31.531 29.762 0.030 0.000 1.520 285 H HN 0.109 nan 8.280 nan 0.000 0.502 286 P HA -0.058 nan 4.420 nan 0.000 0.227 286 P C 0.730 177.870 177.300 -0.265 0.000 1.161 286 P CA 0.678 63.596 63.100 -0.302 0.000 0.788 286 P CB 0.555 31.970 31.700 -0.476 0.000 0.822 287 T N -1.473 113.062 114.554 -0.033 0.000 2.932 287 T HA 0.673 5.022 4.350 -0.002 0.000 0.289 287 T C -0.508 174.295 174.700 0.172 0.000 1.039 287 T CA -0.787 61.306 62.100 -0.011 0.000 1.024 287 T CB 1.624 70.479 68.868 -0.023 0.000 1.090 287 T HN 0.083 nan 8.240 nan 0.000 0.496 288 F N -1.331 118.649 119.950 0.050 0.000 2.668 288 F HA 0.834 5.359 4.527 -0.002 0.000 0.309 288 F C -0.713 175.095 175.800 0.013 0.000 1.117 288 F CA -1.874 56.135 58.000 0.015 0.000 0.951 288 F CB 0.836 39.818 39.000 -0.029 0.000 1.323 288 F HN 0.861 nan 8.300 nan 0.000 0.451 289 A N 1.556 124.452 122.820 0.126 0.000 2.363 289 A HA 0.643 4.962 4.320 -0.002 0.000 0.270 289 A C -0.733 176.812 177.584 -0.065 0.000 1.121 289 A CA -0.220 51.820 52.037 0.004 0.000 0.800 289 A CB 0.883 19.896 19.000 0.023 0.000 1.052 289 A HN 1.856 nan 8.150 nan 0.000 0.493 290 V N 4.692 124.478 119.914 -0.214 0.000 2.483 290 V HA 0.580 4.699 4.120 -0.002 0.000 0.297 290 V C 0.526 176.536 176.094 -0.139 0.000 1.027 290 V CA -0.287 61.816 62.300 -0.328 0.000 0.855 290 V CB 0.188 31.596 31.823 -0.692 0.000 0.995 290 V HN 1.144 nan 8.190 nan 0.000 0.424 291 H N 3.361 122.383 119.070 -0.081 0.000 1.452 291 H HA -0.232 4.323 4.556 -0.002 0.000 0.090 291 H C 0.423 175.730 175.328 -0.034 0.000 0.985 291 H CA 1.924 57.940 56.048 -0.054 0.000 1.901 291 H CB -0.914 28.813 29.762 -0.058 0.000 2.257 291 H HN 0.873 nan 8.280 nan 0.000 0.961 292 D N 2.173 122.650 120.400 0.128 0.000 2.491 292 D HA 0.136 4.775 4.640 -0.002 0.000 0.228 292 D C 0.133 176.465 176.300 0.053 0.000 1.183 292 D CA 0.773 54.809 54.000 0.060 0.000 0.827 292 D CB -0.064 40.756 40.800 0.034 0.000 0.989 292 D HN 0.498 nan 8.370 nan 0.000 0.494 293 T N -2.573 112.025 114.554 0.072 0.000 2.942 293 T HA 0.655 5.004 4.350 -0.002 0.000 0.289 293 T C -0.080 174.673 174.700 0.088 0.000 1.044 293 T CA -0.857 61.294 62.100 0.084 0.000 1.023 293 T CB 1.757 70.706 68.868 0.134 0.000 1.123 293 T HN -0.074 nan 8.240 nan 0.000 0.512 294 L N 1.798 123.073 121.223 0.086 0.000 2.296 294 L HA 0.556 4.895 4.340 -0.002 0.000 0.286 294 L C -0.833 176.095 176.870 0.096 0.000 1.023 294 L CA -0.909 53.964 54.840 0.054 0.000 0.812 294 L CB 0.935 43.019 42.059 0.042 0.000 1.223 294 L HN 0.557 nan 8.230 nan 0.000 0.421 295 F N 2.627 122.319 119.950 -0.431 0.000 2.399 295 F HA 0.352 4.878 4.527 -0.002 0.000 0.334 295 F C -0.249 175.318 175.800 -0.388 0.000 1.097 295 F CA -0.685 57.030 58.000 -0.475 0.000 1.076 295 F CB 1.034 39.490 39.000 -0.907 0.000 1.162 295 F HN 0.244 nan 8.300 nan 0.000 0.495 296 Y N 2.417 122.604 120.300 -0.189 0.000 2.338 296 Y HA 0.479 5.027 4.550 -0.002 0.000 0.333 296 Y C -0.878 174.972 175.900 -0.082 0.000 0.968 296 Y CA -0.787 57.214 58.100 -0.164 0.000 1.123 296 Y CB 1.263 39.588 38.460 -0.225 0.000 1.165 296 Y HN 0.578 nan 8.280 nan 0.000 0.452 297 C N 6.551 125.773 119.300 -0.129 0.000 3.246 297 C HA 0.336 4.795 4.460 -0.002 0.000 0.204 297 C C -0.668 174.236 174.990 -0.143 0.000 1.879 297 C CA -0.942 58.064 59.018 -0.019 0.000 1.318 297 C CB -1.111 26.726 27.740 0.161 0.000 2.288 297 C HN 0.608 nan 8.230 nan 0.000 0.530 298 V N 2.041 121.801 119.914 -0.258 0.000 2.432 298 V HA 0.380 4.498 4.120 -0.002 0.000 0.271 298 V C 1.221 177.210 176.094 -0.175 0.000 1.046 298 V CA 0.667 62.780 62.300 -0.312 0.000 0.945 298 V CB 1.343 32.824 31.823 -0.569 0.000 0.992 298 V HN 0.730 nan 8.190 nan 0.000 0.471 299 A N 4.513 127.241 122.820 -0.153 0.000 2.251 299 A HA 0.088 4.406 4.320 -0.002 0.000 0.209 299 A C 1.050 178.562 177.584 -0.120 0.000 1.187 299 A CA 0.412 52.362 52.037 -0.145 0.000 0.823 299 A CB -0.279 18.636 19.000 -0.140 0.000 0.846 299 A HN 0.868 nan 8.150 nan 0.000 0.486 300 N N -0.716 117.941 118.700 -0.072 0.000 2.599 300 N HA 0.194 4.933 4.740 -0.002 0.000 0.309 300 N C 0.468 176.053 175.510 0.125 0.000 1.743 300 N CA -0.349 52.710 53.050 0.015 0.000 0.918 300 N CB -0.377 38.148 38.487 0.063 0.000 1.339 300 N HN 0.273 nan 8.380 nan 0.000 0.493 301 M N 0.118 119.761 119.600 0.072 0.000 2.089 301 M HA -0.084 4.395 4.480 -0.002 0.000 0.257 301 M C -0.802 175.678 176.300 0.299 0.000 1.071 301 M CA 2.190 57.614 55.300 0.206 0.000 1.096 301 M CB -1.366 31.302 32.600 0.113 0.000 1.330 301 M HN 0.114 nan 8.290 nan 0.000 0.403 302 P HA -0.029 nan 4.420 nan 0.000 0.231 302 P C 0.757 178.153 177.300 0.160 0.000 1.158 302 P CA 1.230 64.412 63.100 0.137 0.000 0.763 302 P CB -0.233 31.518 31.700 0.084 0.000 0.805 303 A N 0.407 123.358 122.820 0.218 0.000 2.019 303 A HA -0.168 4.150 4.320 -0.002 0.000 0.219 303 A C 2.248 179.933 177.584 0.170 0.000 1.164 303 A CA 1.970 54.134 52.037 0.212 0.000 0.644 303 A CB -1.422 17.717 19.000 0.231 0.000 0.805 303 A HN 0.355 nan 8.150 nan 0.000 0.449 304 S N -0.496 115.201 115.700 -0.006 0.000 2.515 304 S HA 0.066 4.535 4.470 -0.002 0.000 0.231 304 S C 0.715 175.256 174.600 -0.099 0.000 0.987 304 S CA 0.821 58.891 58.200 -0.216 0.000 0.936 304 S CB -0.598 62.302 63.200 -0.499 0.000 0.766 304 S HN 1.037 nan 8.310 nan 0.000 0.528 305 V N -1.859 118.053 119.914 -0.003 0.000 2.572 305 V HA 0.480 4.599 4.120 -0.002 0.000 0.274 305 V C -2.032 174.088 176.094 0.043 0.000 1.075 305 V CA -1.594 60.706 62.300 -0.000 0.000 1.237 305 V CB 0.618 32.450 31.823 0.015 0.000 1.517 305 V HN 0.063 nan 8.190 nan 0.000 0.616 306 P HA -0.097 nan 4.420 nan 0.000 0.221 306 P C 1.407 178.778 177.300 0.118 0.000 1.150 306 P CA 1.206 64.366 63.100 0.099 0.000 0.800 306 P CB 0.434 32.212 31.700 0.130 0.000 0.787 307 K N -0.482 119.976 120.400 0.096 0.000 2.097 307 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 307 K C 2.037 178.755 176.600 0.197 0.000 1.049 307 K CA 1.755 58.132 56.287 0.150 0.000 0.933 307 K CB -0.490 32.042 32.500 0.052 0.000 0.717 307 K HN 0.203 nan 8.250 nan 0.000 0.442 308 T N 0.409 115.038 114.554 0.125 0.000 2.814 308 T HA -0.091 4.258 4.350 -0.002 0.000 0.254 308 T C 2.161 176.955 174.700 0.156 0.000 1.037 308 T CA 1.544 63.717 62.100 0.121 0.000 1.143 308 T CB -0.155 68.755 68.868 0.070 0.000 0.866 308 T HN 0.315 nan 8.240 nan 0.000 0.431 309 S N 1.184 116.959 115.700 0.126 0.000 2.428 309 S HA -0.076 4.393 4.470 -0.002 0.000 0.230 309 S C 2.131 176.788 174.600 0.095 0.000 1.014 309 S CA 1.096 59.363 58.200 0.111 0.000 0.957 309 S CB -0.982 62.279 63.200 0.102 0.000 0.784 309 S HN 0.364 nan 8.310 nan 0.000 0.499 310 T N 1.236 115.833 114.554 0.072 0.000 2.777 310 T HA 0.005 4.354 4.350 -0.002 0.000 0.266 310 T C 1.333 175.935 174.700 -0.163 0.000 1.040 310 T CA 1.537 63.600 62.100 -0.061 0.000 1.141 310 T CB -0.486 68.287 68.868 -0.158 0.000 0.868 310 T HN 0.553 nan 8.240 nan 0.000 0.444 311 Y N 1.336 121.663 120.300 0.046 0.000 2.200 311 Y HA 0.087 4.636 4.550 -0.002 0.000 0.290 311 Y C 2.708 178.628 175.900 0.032 0.000 1.137 311 Y CA 0.620 58.742 58.100 0.035 0.000 1.163 311 Y CB -0.751 37.724 38.460 0.026 0.000 0.988 311 Y HN 0.173 nan 8.280 nan 0.000 0.518 312 A N -0.115 122.807 122.820 0.170 0.000 1.908 312 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 312 A C 2.173 179.795 177.584 0.063 0.000 1.181 312 A CA 1.808 53.911 52.037 0.109 0.000 0.627 312 A CB -1.034 18.026 19.000 0.100 0.000 0.818 312 A HN 0.422 nan 8.150 nan 0.000 0.445 313 L N 0.307 121.554 121.223 0.040 0.000 2.005 313 L HA -0.108 4.230 4.340 -0.002 0.000 0.207 313 L C 2.808 179.629 176.870 -0.082 0.000 1.072 313 L CA 3.042 57.870 54.840 -0.019 0.000 0.744 313 L CB -1.098 40.963 42.059 0.002 0.000 0.895 313 L HN 0.556 nan 8.230 nan 0.000 0.433 314 T N -3.131 111.386 114.554 -0.062 0.000 2.867 314 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 314 T C 1.797 176.495 174.700 -0.003 0.000 1.057 314 T CA 1.178 63.243 62.100 -0.059 0.000 1.136 314 T CB -0.732 68.096 68.868 -0.066 0.000 0.874 314 T HN 0.313 nan 8.240 nan 0.000 0.466 315 N N 2.458 121.180 118.700 0.037 0.000 2.137 315 N HA -0.022 4.717 4.740 -0.002 0.000 0.190 315 N C 2.084 177.622 175.510 0.046 0.000 1.017 315 N CA 1.701 54.786 53.050 0.059 0.000 0.859 315 N CB -0.716 37.818 38.487 0.078 0.000 1.002 315 N HN 0.681 nan 8.380 nan 0.000 0.428 316 A N -0.028 122.807 122.820 0.025 0.000 1.911 316 A HA -0.029 4.290 4.320 -0.002 0.000 0.212 316 A C 2.308 179.933 177.584 0.069 0.000 1.189 316 A CA 1.709 53.771 52.037 0.043 0.000 0.639 316 A CB -0.850 18.155 19.000 0.010 0.000 0.839 316 A HN 0.468 nan 8.150 nan 0.000 0.449 317 T N -3.293 111.228 114.554 -0.056 0.000 2.942 317 T HA -0.050 4.298 4.350 -0.002 0.000 0.265 317 T C 1.867 176.657 174.700 0.149 0.000 1.062 317 T CA 1.238 63.299 62.100 -0.064 0.000 1.139 317 T CB -0.306 68.297 68.868 -0.442 0.000 0.883 317 T HN 0.113 nan 8.240 nan 0.000 0.468 318 M N 1.729 121.379 119.600 0.084 0.000 2.108 318 M HA 0.041 4.520 4.480 -0.002 0.000 0.261 318 M C -0.626 175.734 176.300 0.099 0.000 1.066 318 M CA 1.022 56.378 55.300 0.093 0.000 1.107 318 M CB -2.212 30.423 32.600 0.059 0.000 1.356 318 M HN 0.220 nan 8.290 nan 0.000 0.406 319 P HA -0.183 nan 4.420 nan 0.000 0.217 319 P C 1.212 178.460 177.300 -0.088 0.000 1.151 319 P CA 1.570 64.630 63.100 -0.066 0.000 0.849 319 P CB -0.288 31.296 31.700 -0.194 0.000 0.787 320 Y N -1.581 118.786 120.300 0.112 0.000 2.286 320 Y HA -0.105 4.444 4.550 -0.002 0.000 0.293 320 Y C 2.394 178.376 175.900 0.137 0.000 1.124 320 Y CA 0.552 58.739 58.100 0.145 0.000 1.178 320 Y CB -1.277 37.351 38.460 0.279 0.000 1.010 320 Y HN -0.278 nan 8.280 nan 0.000 0.536 321 V N 0.472 120.612 119.914 0.377 0.000 2.332 321 V HA -0.332 3.786 4.120 -0.002 0.000 0.248 321 V C 2.238 178.380 176.094 0.079 0.000 1.055 321 V CA 1.840 64.290 62.300 0.249 0.000 1.038 321 V CB -0.826 31.127 31.823 0.215 0.000 0.651 321 V HN 0.404 nan 8.190 nan 0.000 0.450 322 L N -0.541 120.721 121.223 0.064 0.000 2.017 322 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 322 L C 2.750 179.621 176.870 0.002 0.000 1.073 322 L CA 1.400 56.252 54.840 0.020 0.000 0.745 322 L CB -0.700 41.378 42.059 0.032 0.000 0.894 322 L HN 0.293 nan 8.230 nan 0.000 0.432 323 E N 0.267 120.488 120.200 0.035 0.000 2.110 323 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 323 E C 2.349 178.981 176.600 0.053 0.000 0.988 323 E CA 1.123 57.575 56.400 0.087 0.000 0.804 323 E CB -0.302 29.447 29.700 0.082 0.000 0.745 323 E HN 0.475 nan 8.360 nan 0.000 0.458 324 L N 0.269 121.488 121.223 -0.006 0.000 2.056 324 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 324 L C 2.470 179.280 176.870 -0.100 0.000 1.078 324 L CA 1.099 55.907 54.840 -0.054 0.000 0.749 324 L CB -0.452 41.530 42.059 -0.129 0.000 0.901 324 L HN 0.057 nan 8.230 nan 0.000 0.433 325 A N -0.105 122.605 122.820 -0.183 0.000 1.855 325 A HA -0.227 4.092 4.320 -0.002 0.000 0.215 325 A C 1.943 179.323 177.584 -0.340 0.000 1.191 325 A CA 1.949 53.730 52.037 -0.425 0.000 0.613 325 A CB -0.590 17.967 19.000 -0.738 0.000 0.829 325 A HN 0.314 nan 8.150 nan 0.000 0.442 326 D N -1.133 119.145 120.400 -0.203 0.000 2.149 326 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 326 D C 1.327 177.346 176.300 -0.467 0.000 0.990 326 D CA 1.395 55.235 54.000 -0.266 0.000 0.839 326 D CB -0.174 40.319 40.800 -0.511 0.000 0.948 326 D HN 0.659 nan 8.370 nan 0.000 0.460 327 H N -1.711 117.356 119.070 -0.006 0.000 3.170 327 H HA 0.402 4.956 4.556 -0.002 0.000 0.264 327 H C 1.240 176.518 175.328 -0.083 0.000 1.113 327 H CA 0.600 56.624 56.048 -0.040 0.000 1.194 327 H CB 0.930 30.662 29.762 -0.050 0.000 1.553 327 H HN 0.103 nan 8.280 nan 0.000 0.538 328 G N 1.505 110.305 108.800 -0.000 0.000 2.829 328 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.628 328 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.628 328 G C 0.956 175.823 174.900 -0.056 0.000 1.412 328 G CA -0.059 45.020 45.100 -0.035 0.000 0.864 328 G HN 0.451 nan 8.290 nan 0.000 0.544 329 W N 0.711 121.952 121.300 -0.099 0.000 2.381 329 W HA -0.025 4.634 4.660 -0.001 0.000 0.301 329 W C 1.980 178.426 176.519 -0.123 0.000 1.205 329 W CA 1.331 58.595 57.345 -0.135 0.000 1.285 329 W CB -0.573 28.787 29.460 -0.167 0.000 1.133 329 W HN 0.756 nan 8.180 nan 0.000 0.521 330 R N 1.425 121.194 120.500 -1.218 0.000 2.066 330 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 330 R C 2.693 178.683 176.300 -0.518 0.000 1.131 330 R CA 2.128 57.483 56.100 -1.241 0.000 0.955 330 R CB -0.675 28.713 30.300 -1.521 0.000 0.851 330 R HN 0.145 nan 8.270 nan 0.000 0.432 331 A N 0.563 123.155 122.820 -0.380 0.000 1.930 331 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 331 A C 2.277 179.777 177.584 -0.141 0.000 1.175 331 A CA 1.573 53.480 52.037 -0.218 0.000 0.627 331 A CB -0.611 18.298 19.000 -0.153 0.000 0.815 331 A HN 0.528 nan 8.150 nan 0.000 0.443 332 A N -1.185 121.585 122.820 -0.084 0.000 1.930 332 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 332 A C 2.262 179.842 177.584 -0.006 0.000 1.175 332 A CA 1.632 53.659 52.037 -0.017 0.000 0.627 332 A CB -1.072 17.945 19.000 0.029 0.000 0.815 332 A HN 0.582 nan 8.150 nan 0.000 0.443 333 C N -1.559 117.736 119.300 -0.008 0.000 2.475 333 C HA 0.064 4.523 4.460 -0.002 0.000 0.279 333 C C 2.765 177.762 174.990 0.011 0.000 1.322 333 C CA 0.765 59.805 59.018 0.037 0.000 1.734 333 C CB -1.229 26.581 27.740 0.115 0.000 2.005 333 C HN 0.637 nan 8.230 nan 0.000 0.495 334 R N 1.049 121.522 120.500 -0.045 0.000 2.103 334 R HA -0.132 4.207 4.340 -0.002 0.000 0.242 334 R C 2.203 178.498 176.300 -0.009 0.000 1.142 334 R CA 1.887 57.969 56.100 -0.030 0.000 0.960 334 R CB -0.268 29.985 30.300 -0.079 0.000 0.858 334 R HN 0.439 nan 8.270 nan 0.000 0.439 335 S N -0.252 115.427 115.700 -0.034 0.000 2.496 335 S HA 0.009 4.478 4.470 -0.002 0.000 0.224 335 S C 0.336 174.932 174.600 -0.007 0.000 0.996 335 S CA 0.223 58.402 58.200 -0.035 0.000 0.927 335 S CB 0.106 63.255 63.200 -0.085 0.000 0.774 335 S HN 0.213 nan 8.310 nan 0.000 0.524 336 N N 0.634 119.346 118.700 0.020 0.000 2.609 336 N HA 0.320 5.059 4.740 -0.002 0.000 0.268 336 N C -2.721 172.836 175.510 0.079 0.000 1.106 336 N CA -2.026 51.057 53.050 0.056 0.000 0.823 336 N CB 1.618 40.154 38.487 0.083 0.000 1.263 336 N HN -0.189 nan 8.380 nan 0.000 0.533 337 P HA -0.056 nan 4.420 nan 0.000 0.219 337 P C 0.921 178.274 177.300 0.089 0.000 1.146 337 P CA 0.975 64.118 63.100 0.071 0.000 0.808 337 P CB 0.383 32.118 31.700 0.058 0.000 0.779 338 A N -0.351 122.539 122.820 0.116 0.000 1.877 338 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 338 A C 2.236 179.892 177.584 0.120 0.000 1.186 338 A CA 1.233 53.350 52.037 0.132 0.000 0.620 338 A CB -1.611 17.508 19.000 0.198 0.000 0.822 338 A HN 0.134 nan 8.150 nan 0.000 0.443 339 L N -0.644 120.686 121.223 0.179 0.000 2.012 339 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 339 L C 2.990 179.904 176.870 0.073 0.000 1.073 339 L CA 1.524 56.439 54.840 0.125 0.000 0.748 339 L CB -0.549 41.627 42.059 0.195 0.000 0.891 339 L HN 0.457 nan 8.230 nan 0.000 0.431 340 A N -0.292 122.579 122.820 0.085 0.000 1.948 340 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 340 A C 2.202 179.831 177.584 0.074 0.000 1.177 340 A CA 1.846 53.933 52.037 0.083 0.000 0.636 340 A CB -0.465 18.584 19.000 0.083 0.000 0.815 340 A HN 0.398 nan 8.150 nan 0.000 0.449 341 K N -1.002 119.439 120.400 0.069 0.000 2.280 341 K HA -0.111 4.208 4.320 -0.002 0.000 0.202 341 K C 1.858 178.491 176.600 0.054 0.000 1.047 341 K CA 0.938 57.263 56.287 0.064 0.000 0.942 341 K CB -0.331 32.205 32.500 0.059 0.000 0.739 341 K HN 0.518 nan 8.250 nan 0.000 0.457 342 G N 1.044 109.872 108.800 0.047 0.000 2.650 342 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.214 342 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.214 342 G C 0.591 175.508 174.900 0.027 0.000 1.136 342 G CA -0.249 44.878 45.100 0.045 0.000 0.789 342 G HN 0.097 nan 8.290 nan 0.000 0.536 343 L N 1.349 122.584 121.223 0.020 0.000 2.601 343 L HA 0.034 4.372 4.340 -0.002 0.000 0.277 343 L C 1.300 178.166 176.870 -0.006 0.000 1.219 343 L CA -0.124 54.705 54.840 -0.017 0.000 0.915 343 L CB 1.141 43.202 42.059 0.003 0.000 1.160 343 L HN 0.096 nan 8.230 nan 0.000 0.494 344 S N -0.400 115.274 115.700 -0.043 0.000 3.039 344 S HA 0.136 4.604 4.470 -0.002 0.000 0.251 344 S C 0.258 174.842 174.600 -0.026 0.000 1.064 344 S CA 0.391 58.581 58.200 -0.017 0.000 0.822 344 S CB 0.928 64.113 63.200 -0.025 0.000 0.802 344 S HN 0.835 nan 8.310 nan 0.000 0.519 345 T N -0.301 114.210 114.554 -0.071 0.000 2.896 345 T HA 0.717 5.066 4.350 -0.002 0.000 0.297 345 T C -1.497 173.147 174.700 -0.094 0.000 1.108 345 T CA -0.508 61.553 62.100 -0.066 0.000 1.004 345 T CB 2.220 71.051 68.868 -0.061 0.000 1.159 345 T HN 0.253 nan 8.240 nan 0.000 0.499 346 H N 0.161 119.111 119.070 -0.200 0.000 3.188 346 H HA 0.317 4.872 4.556 -0.002 0.000 0.325 346 H C -0.596 174.666 175.328 -0.111 0.000 1.033 346 H CA -0.269 55.628 56.048 -0.252 0.000 1.443 346 H CB 0.761 30.305 29.762 -0.364 0.000 1.968 346 H HN 0.984 nan 8.280 nan 0.000 0.449 347 E N 3.684 123.613 120.200 -0.452 0.000 2.360 347 E HA -0.247 4.102 4.350 -0.002 0.000 0.238 347 E C 0.849 177.368 176.600 -0.135 0.000 1.186 347 E CA 1.007 57.235 56.400 -0.287 0.000 0.719 347 E CB -1.390 28.057 29.700 -0.421 0.000 1.236 347 E HN 1.213 nan 8.360 nan 0.000 0.386 348 G N -1.548 107.195 108.800 -0.095 0.000 2.179 348 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.260 348 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.260 348 G C 0.256 175.125 174.900 -0.052 0.000 0.977 348 G CA 0.266 45.328 45.100 -0.064 0.000 0.641 348 G HN 0.979 nan 8.290 nan 0.000 0.533 349 A N -0.278 122.510 122.820 -0.055 0.000 2.306 349 A HA 0.810 5.129 4.320 -0.002 0.000 0.314 349 A C -0.180 177.391 177.584 -0.021 0.000 1.164 349 A CA -0.435 51.581 52.037 -0.036 0.000 0.822 349 A CB 1.344 20.326 19.000 -0.030 0.000 1.130 349 A HN 1.354 nan 8.150 nan 0.000 0.496 350 L N 3.146 124.368 121.223 -0.002 0.000 2.257 350 L HA 0.454 4.793 4.340 -0.002 0.000 0.290 350 L C 0.037 176.960 176.870 0.088 0.000 1.044 350 L CA 0.105 54.971 54.840 0.043 0.000 0.810 350 L CB 0.595 42.697 42.059 0.072 0.000 1.193 350 L HN 0.705 nan 8.230 nan 0.000 0.425 351 L N 3.043 124.322 121.223 0.094 0.000 2.640 351 L HA 0.295 4.634 4.340 -0.002 0.000 0.230 351 L C 0.676 177.729 176.870 0.306 0.000 1.123 351 L CA 0.093 55.010 54.840 0.127 0.000 0.900 351 L CB 0.123 42.209 42.059 0.044 0.000 1.146 351 L HN 0.683 nan 8.230 nan 0.000 0.484 352 S N 0.031 115.893 115.700 0.269 0.000 2.438 352 S HA 0.140 4.608 4.470 -0.002 0.000 0.316 352 S C 0.892 175.545 174.600 0.087 0.000 1.084 352 S CA -0.588 57.721 58.200 0.182 0.000 1.107 352 S CB 1.559 64.807 63.200 0.080 0.000 0.981 352 S HN 0.316 nan 8.310 nan 0.000 0.466 353 E N 4.015 124.063 120.200 -0.253 0.000 2.072 353 E HA -0.129 4.219 4.350 -0.002 0.000 0.191 353 E C 1.861 178.253 176.600 -0.347 0.000 0.985 353 E CA 0.981 56.890 56.400 -0.818 0.000 0.801 353 E CB 0.074 29.077 29.700 -1.162 0.000 0.750 353 E HN 0.674 nan 8.360 nan 0.000 0.452 354 R N -0.254 120.135 120.500 -0.186 0.000 2.081 354 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 354 R C 2.313 178.583 176.300 -0.050 0.000 1.131 354 R CA 1.306 57.349 56.100 -0.095 0.000 0.960 354 R CB -0.386 29.885 30.300 -0.050 0.000 0.856 354 R HN 0.086 nan 8.270 nan 0.000 0.436 355 V N 0.452 120.353 119.914 -0.022 0.000 2.343 355 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 355 V C 2.266 178.365 176.094 0.010 0.000 1.051 355 V CA 1.969 64.274 62.300 0.008 0.000 1.036 355 V CB -0.801 31.038 31.823 0.028 0.000 0.654 355 V HN 0.463 nan 8.190 nan 0.000 0.451 356 A N -0.280 122.547 122.820 0.013 0.000 1.902 356 A HA -0.207 4.111 4.320 -0.002 0.000 0.217 356 A C 2.404 179.993 177.584 0.007 0.000 1.181 356 A CA 2.452 54.514 52.037 0.042 0.000 0.623 356 A CB -0.922 18.154 19.000 0.128 0.000 0.818 356 A HN 0.502 nan 8.150 nan 0.000 0.443 357 T N 0.191 114.721 114.554 -0.040 0.000 2.701 357 T HA -0.116 4.232 4.350 -0.002 0.000 0.263 357 T C 1.511 176.202 174.700 -0.014 0.000 1.040 357 T CA 1.553 63.631 62.100 -0.036 0.000 1.147 357 T CB -0.399 68.428 68.868 -0.067 0.000 0.865 357 T HN 0.437 nan 8.240 nan 0.000 0.426 358 D N 0.985 121.378 120.400 -0.013 0.000 2.178 358 D HA 0.031 4.670 4.640 -0.002 0.000 0.202 358 D C 1.936 178.240 176.300 0.007 0.000 0.974 358 D CA 0.682 54.681 54.000 -0.001 0.000 0.841 358 D CB -0.170 40.631 40.800 0.003 0.000 0.953 358 D HN 0.334 nan 8.370 nan 0.000 0.478 359 L N -0.676 120.552 121.223 0.010 0.000 2.446 359 L HA 0.179 4.518 4.340 -0.002 0.000 0.219 359 L C 1.166 178.044 176.870 0.013 0.000 1.116 359 L CA 0.345 55.193 54.840 0.012 0.000 0.844 359 L CB -0.137 41.931 42.059 0.014 0.000 0.970 359 L HN 0.052 nan 8.230 nan 0.000 0.457 360 G N 1.275 110.083 108.800 0.015 0.000 2.289 360 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.280 360 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.280 360 G C -0.324 174.590 174.900 0.023 0.000 1.089 360 G CA 0.063 45.174 45.100 0.017 0.000 0.939 360 G HN 0.112 nan 8.290 nan 0.000 0.499 361 V N 0.332 120.266 119.914 0.034 0.000 2.735 361 V HA 0.588 4.707 4.120 -0.002 0.000 0.310 361 V C -1.838 174.297 176.094 0.068 0.000 1.061 361 V CA -1.804 60.520 62.300 0.039 0.000 0.913 361 V CB 2.306 34.149 31.823 0.032 0.000 1.005 361 V HN 0.185 nan 8.190 nan 0.000 0.428 362 P HA 0.075 nan 4.420 nan 0.000 0.264 362 P C -1.035 176.350 177.300 0.141 0.000 1.183 362 P CA 0.286 63.438 63.100 0.085 0.000 0.763 362 P CB 0.158 31.883 31.700 0.042 0.000 0.807 363 F N 2.675 122.628 119.950 0.006 0.000 2.421 363 F HA 0.504 5.030 4.527 -0.002 0.000 0.337 363 F C 0.072 175.880 175.800 0.012 0.000 1.105 363 F CA -0.404 57.601 58.000 0.008 0.000 1.049 363 F CB 1.272 40.278 39.000 0.011 0.000 1.139 363 F HN 0.215 nan 8.300 nan 0.000 0.479 364 T N 4.752 118.893 114.554 -0.688 0.000 2.841 364 T HA 0.303 4.652 4.350 -0.002 0.000 0.283 364 T C -0.715 173.349 174.700 -1.061 0.000 1.000 364 T CA -0.892 60.765 62.100 -0.737 0.000 0.977 364 T CB 1.121 69.820 68.868 -0.282 0.000 0.979 364 T HN 0.639 nan 8.240 nan 0.000 0.446 365 E N 4.894 124.597 120.200 -0.829 0.000 2.417 365 E HA 0.105 4.454 4.350 -0.002 0.000 0.261 365 E C -1.564 174.926 176.600 -0.183 0.000 1.000 365 E CA -1.637 54.484 56.400 -0.465 0.000 0.919 365 E CB 1.290 30.884 29.700 -0.177 0.000 0.955 365 E HN 0.534 nan 8.360 nan 0.000 0.455 366 P HA -0.178 nan 4.420 nan 0.000 0.216 366 P C 1.066 178.396 177.300 0.049 0.000 1.150 366 P CA 1.574 64.699 63.100 0.042 0.000 0.837 366 P CB 0.187 31.947 31.700 0.101 0.000 0.786 367 A N 0.292 123.136 122.820 0.041 0.000 2.024 367 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 367 A C 2.372 179.968 177.584 0.020 0.000 1.164 367 A CA 2.240 54.299 52.037 0.037 0.000 0.643 367 A CB -1.575 17.447 19.000 0.037 0.000 0.806 367 A HN 0.374 nan 8.150 nan 0.000 0.451 368 S N 0.006 115.706 115.700 0.000 0.000 2.406 368 S HA -0.103 4.366 4.470 -0.002 0.000 0.228 368 S C 1.700 176.319 174.600 0.031 0.000 1.020 368 S CA 1.332 59.529 58.200 -0.006 0.000 0.965 368 S CB -1.045 62.136 63.200 -0.032 0.000 0.798 368 S HN 1.088 nan 8.310 nan 0.000 0.488 369 V N -1.114 118.846 119.914 0.077 0.000 3.306 369 V HA 0.358 4.477 4.120 -0.002 0.000 0.264 369 V C 1.720 177.888 176.094 0.124 0.000 1.149 369 V CA 0.734 63.135 62.300 0.168 0.000 1.143 369 V CB -0.822 31.158 31.823 0.261 0.000 0.767 369 V HN 0.498 nan 8.190 nan 0.000 0.476 370 L N 0.831 122.086 121.223 0.053 0.000 2.616 370 L HA 0.556 4.895 4.340 -0.002 0.000 0.229 370 L C 1.634 178.459 176.870 -0.074 0.000 1.110 370 L CA 0.312 55.131 54.840 -0.035 0.000 0.884 370 L CB -0.216 41.849 42.059 0.010 0.000 1.115 370 L HN 0.327 nan 8.230 nan 0.000 0.481 371 A N -0.129 122.667 122.820 -0.040 0.000 2.540 371 A HA 0.077 4.396 4.320 -0.002 0.000 0.239 371 A C -0.334 177.184 177.584 -0.109 0.000 1.061 371 A CA 0.048 52.059 52.037 -0.043 0.000 0.758 371 A CB -0.273 18.678 19.000 -0.082 0.000 0.991 371 A HN 0.277 nan 8.150 nan 0.000 0.502 372 H N 0.570 119.584 119.070 -0.094 0.000 2.679 372 H HA 0.443 4.997 4.556 -0.002 0.000 0.369 372 H C 0.160 175.407 175.328 -0.136 0.000 1.178 372 H CA 0.825 56.845 56.048 -0.047 0.000 1.419 372 H CB 0.417 30.164 29.762 -0.025 0.000 1.458 372 H HN 0.845 nan 8.280 nan 0.000 0.605 373 H N 0.000 119.120 119.070 0.084 0.000 2.539 373 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 373 H CA 0.000 56.074 56.048 0.043 0.000 1.023 373 H CB 0.000 29.768 29.762 0.011 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496