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_B 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 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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 R N 1.072 121.601 120.500 0.049 0.000 2.207 2 R HA 0.680 5.021 4.340 0.001 0.000 0.334 2 R C -1.268 175.019 176.300 -0.022 0.000 1.013 2 R CA -0.651 55.460 56.100 0.018 0.000 0.858 2 R CB 1.598 31.903 30.300 0.009 0.000 1.094 2 R HN 0.461 nan 8.270 nan 0.000 0.457 3 V N 2.672 122.562 119.914 -0.039 0.000 2.370 3 V HA 0.509 4.630 4.120 0.001 0.000 0.279 3 V C 0.572 176.605 176.094 -0.102 0.000 1.029 3 V CA -0.727 61.527 62.300 -0.077 0.000 0.870 3 V CB 1.644 33.414 31.823 -0.087 0.000 0.984 3 V HN 0.919 nan 8.190 nan 0.000 0.451 4 G N 4.576 113.293 108.800 -0.138 0.000 2.416 4 G HA2 0.724 4.684 3.960 0.001 0.000 0.324 4 G HA3 0.724 4.684 3.960 0.001 0.000 0.324 4 G C -1.157 173.596 174.900 -0.244 0.000 1.194 4 G CA -0.439 44.549 45.100 -0.187 0.000 0.922 4 G HN 0.557 nan 8.290 nan 0.000 0.467 5 I N 4.383 124.807 120.570 -0.243 0.000 2.448 5 I HA 0.332 4.502 4.170 0.001 0.000 0.281 5 I C -2.117 173.868 176.117 -0.220 0.000 1.027 5 I CA -2.019 59.135 61.300 -0.243 0.000 1.111 5 I CB 2.570 40.424 38.000 -0.243 0.000 1.236 5 I HN 0.281 nan 8.210 nan 0.000 0.452 6 P HA 0.273 nan 4.420 nan 0.000 0.280 6 P C -0.439 176.840 177.300 -0.035 0.000 1.272 6 P CA -0.444 62.588 63.100 -0.113 0.000 0.819 6 P CB 0.700 32.336 31.700 -0.106 0.000 1.122 7 T N 1.704 116.271 114.554 0.022 0.000 2.901 7 T HA 0.081 4.432 4.350 0.001 0.000 0.301 7 T C 0.402 175.119 174.700 0.028 0.000 1.012 7 T CA -0.109 62.011 62.100 0.034 0.000 1.135 7 T CB -0.115 68.782 68.868 0.049 0.000 0.936 7 T HN 0.306 nan 8.240 nan 0.000 0.539 8 E N 2.281 122.478 120.200 -0.005 0.000 2.414 8 E HA 0.072 4.422 4.350 0.001 0.000 0.263 8 E C 1.173 177.722 176.600 -0.084 0.000 1.000 8 E CA 0.186 56.568 56.400 -0.031 0.000 0.914 8 E CB 0.851 30.514 29.700 -0.061 0.000 0.948 8 E HN 0.839 nan 8.360 nan 0.000 0.444 9 T N -0.952 113.571 114.554 -0.051 0.000 3.003 9 T HA 0.151 4.502 4.350 0.001 0.000 0.261 9 T C 0.631 175.282 174.700 -0.082 0.000 1.003 9 T CA -0.346 61.715 62.100 -0.064 0.000 0.917 9 T CB 0.474 69.332 68.868 -0.015 0.000 1.084 9 T HN 0.085 nan 8.240 nan 0.000 0.522 10 K N 2.482 122.837 120.400 -0.075 0.000 2.382 10 K HA 0.192 4.513 4.320 0.001 0.000 0.275 10 K C -0.283 176.260 176.600 -0.095 0.000 1.009 10 K CA -0.127 56.125 56.287 -0.059 0.000 0.970 10 K CB 0.334 32.822 32.500 -0.020 0.000 0.934 10 K HN 0.392 nan 8.250 nan 0.000 0.479 11 N N 1.898 120.575 118.700 -0.039 0.000 2.412 11 N HA -0.082 4.659 4.740 0.001 0.000 0.258 11 N C -0.107 175.424 175.510 0.035 0.000 1.236 11 N CA 0.380 53.429 53.050 -0.002 0.000 0.882 11 N CB 0.062 38.571 38.487 0.037 0.000 1.066 11 N HN 0.572 nan 8.380 nan 0.000 0.465 12 N N -0.697 118.061 118.700 0.097 0.000 2.732 12 N HA -0.252 4.488 4.740 0.001 0.000 0.250 12 N C -1.001 174.590 175.510 0.136 0.000 1.097 12 N CA 0.544 53.741 53.050 0.246 0.000 0.812 12 N CB -0.437 38.217 38.487 0.278 0.000 1.148 12 N HN 0.587 nan 8.380 nan 0.000 0.572 13 E N 0.107 120.204 120.200 -0.170 0.000 2.089 13 E HA 0.289 4.639 4.350 0.001 0.000 0.284 13 E C -0.512 175.822 176.600 -0.444 0.000 1.023 13 E CA -0.044 56.261 56.400 -0.158 0.000 0.819 13 E CB 0.161 29.802 29.700 -0.098 0.000 1.076 13 E HN 0.253 nan 8.360 nan 0.000 0.396 14 F N 2.649 122.629 119.950 0.050 0.000 2.724 14 F HA 0.341 4.868 4.527 0.001 0.000 0.310 14 F C 0.870 176.707 175.800 0.061 0.000 1.107 14 F CA -0.510 57.517 58.000 0.045 0.000 1.218 14 F CB 0.523 39.534 39.000 0.018 0.000 1.042 14 F HN 0.168 nan 8.300 nan 0.000 0.540 15 R N 0.247 120.845 120.500 0.163 0.000 2.649 15 R HA 0.549 4.890 4.340 0.001 0.000 0.270 15 R C -0.752 175.619 176.300 0.118 0.000 1.105 15 R CA -0.383 55.803 56.100 0.144 0.000 1.193 15 R CB 1.422 31.804 30.300 0.138 0.000 1.120 15 R HN -0.022 nan 8.270 nan 0.000 0.561 16 V N -0.313 119.668 119.914 0.112 0.000 3.049 16 V HA 0.460 4.580 4.120 0.001 0.000 0.309 16 V C -0.422 175.708 176.094 0.061 0.000 1.148 16 V CA -0.349 62.009 62.300 0.098 0.000 0.990 16 V CB 2.110 34.034 31.823 0.168 0.000 1.039 16 V HN 0.878 nan 8.190 nan 0.000 0.430 17 A N 5.639 128.474 122.820 0.025 0.000 2.302 17 A HA 0.564 4.884 4.320 0.001 0.000 0.219 17 A C 0.285 177.849 177.584 -0.032 0.000 1.243 17 A CA 0.450 52.489 52.037 0.004 0.000 0.856 17 A CB -0.510 18.493 19.000 0.005 0.000 0.893 17 A HN 0.844 nan 8.150 nan 0.000 0.491 18 I N -1.102 119.458 120.570 -0.018 0.000 2.908 18 I HA 0.367 4.537 4.170 0.001 0.000 0.300 18 I C -0.491 175.680 176.117 0.090 0.000 1.385 18 I CA -0.456 60.834 61.300 -0.017 0.000 1.004 18 I CB 2.396 40.358 38.000 -0.063 0.000 1.309 18 I HN 0.166 nan 8.210 nan 0.000 0.449 19 T N 1.516 116.081 114.554 0.018 0.000 2.940 19 T HA 0.552 4.903 4.350 0.001 0.000 0.288 19 T C -2.402 172.400 174.700 0.169 0.000 1.045 19 T CA -1.832 60.252 62.100 -0.027 0.000 1.018 19 T CB 1.849 70.410 68.868 -0.511 0.000 1.151 19 T HN 0.284 nan 8.240 nan 0.000 0.529 20 P HA -0.082 nan 4.420 nan 0.000 0.216 20 P C 1.662 179.027 177.300 0.108 0.000 1.150 20 P CA 1.703 64.897 63.100 0.156 0.000 0.843 20 P CB -0.291 31.434 31.700 0.043 0.000 0.787 21 A N -0.230 122.634 122.820 0.075 0.000 1.883 21 A HA -0.138 4.183 4.320 0.001 0.000 0.217 21 A C 2.505 180.118 177.584 0.048 0.000 1.186 21 A CA 2.226 54.301 52.037 0.064 0.000 0.624 21 A CB -1.894 17.150 19.000 0.074 0.000 0.822 21 A HN 0.288 nan 8.150 nan 0.000 0.444 22 G N -0.609 108.211 108.800 0.033 0.000 2.421 22 G HA2 -0.114 3.846 3.960 0.001 0.000 0.216 22 G HA3 -0.114 3.846 3.960 0.001 0.000 0.216 22 G C 1.518 176.439 174.900 0.034 0.000 1.171 22 G CA 1.262 46.375 45.100 0.022 0.000 0.775 22 G HN 0.337 nan 8.290 nan 0.000 0.543 23 V N 1.667 121.616 119.914 0.058 0.000 2.332 23 V HA -0.183 3.937 4.120 0.001 0.000 0.248 23 V C 3.330 179.458 176.094 0.056 0.000 1.055 23 V CA 2.127 64.460 62.300 0.054 0.000 1.038 23 V CB -0.945 30.941 31.823 0.105 0.000 0.651 23 V HN 0.484 nan 8.190 nan 0.000 0.450 24 A N -0.222 122.636 122.820 0.063 0.000 1.930 24 A HA -0.229 4.092 4.320 0.001 0.000 0.217 24 A C 2.208 179.818 177.584 0.042 0.000 1.175 24 A CA 1.941 54.008 52.037 0.051 0.000 0.627 24 A CB -0.469 18.561 19.000 0.050 0.000 0.815 24 A HN 0.531 nan 8.150 nan 0.000 0.443 25 E N 0.213 120.438 120.200 0.041 0.000 2.072 25 E HA -0.083 4.267 4.350 0.001 0.000 0.191 25 E C 1.836 178.471 176.600 0.057 0.000 0.985 25 E CA 1.061 57.485 56.400 0.039 0.000 0.801 25 E CB -0.415 29.303 29.700 0.031 0.000 0.750 25 E HN 0.584 nan 8.360 nan 0.000 0.452 26 L N 0.272 121.535 121.223 0.066 0.000 2.017 26 L HA -0.172 4.169 4.340 0.001 0.000 0.208 26 L C 2.608 179.556 176.870 0.130 0.000 1.073 26 L CA 1.880 56.794 54.840 0.122 0.000 0.745 26 L CB -0.832 41.267 42.059 0.067 0.000 0.894 26 L HN 0.335 nan 8.230 nan 0.000 0.432 27 T N -2.876 111.719 114.554 0.068 0.000 2.857 27 T HA -0.235 4.115 4.350 0.001 0.000 0.266 27 T C 1.983 176.688 174.700 0.009 0.000 1.048 27 T CA 0.804 62.926 62.100 0.037 0.000 1.139 27 T CB -0.348 68.538 68.868 0.030 0.000 0.874 27 T HN 0.224 nan 8.240 nan 0.000 0.455 28 R N 1.213 121.722 120.500 0.015 0.000 2.120 28 R HA 0.023 4.363 4.340 0.001 0.000 0.234 28 R C 2.300 178.587 176.300 -0.023 0.000 1.123 28 R CA 0.988 57.089 56.100 0.000 0.000 0.975 28 R CB -0.098 30.208 30.300 0.010 0.000 0.866 28 R HN 0.390 nan 8.270 nan 0.000 0.446 29 R N -1.032 119.455 120.500 -0.022 0.000 2.313 29 R HA 0.076 4.416 4.340 0.001 0.000 0.199 29 R C 0.855 177.001 176.300 -0.257 0.000 0.958 29 R CA 0.549 56.596 56.100 -0.087 0.000 1.047 29 R CB 0.511 30.810 30.300 -0.001 0.000 0.955 29 R HN 0.500 nan 8.270 nan 0.000 0.481 30 G N 0.737 109.420 108.800 -0.195 0.000 2.157 30 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 30 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 30 G C -0.080 174.651 174.900 -0.281 0.000 0.979 30 G CA -0.270 44.694 45.100 -0.226 0.000 0.650 30 G HN 0.380 nan 8.290 nan 0.000 0.529 31 H N 0.670 119.724 119.070 -0.027 0.000 2.551 31 H HA 0.442 4.998 4.556 0.001 0.000 0.358 31 H C 0.239 175.553 175.328 -0.024 0.000 1.151 31 H CA 0.086 56.117 56.048 -0.028 0.000 1.374 31 H CB 0.885 30.627 29.762 -0.034 0.000 1.473 31 H HN 0.428 nan 8.280 nan 0.000 0.574 32 E N 1.231 121.491 120.200 0.099 0.000 2.174 32 E HA 0.308 4.659 4.350 0.001 0.000 0.282 32 E C -0.801 175.813 176.600 0.022 0.000 0.992 32 E CA -0.639 55.786 56.400 0.040 0.000 0.803 32 E CB 1.559 31.273 29.700 0.023 0.000 1.090 32 E HN 0.180 nan 8.360 nan 0.000 0.396 33 V N 5.436 125.349 119.914 -0.003 0.000 2.417 33 V HA 0.339 4.459 4.120 0.001 0.000 0.291 33 V C -0.245 175.807 176.094 -0.071 0.000 1.024 33 V CA -0.673 61.599 62.300 -0.045 0.000 0.861 33 V CB 0.964 32.755 31.823 -0.053 0.000 0.985 33 V HN 0.515 nan 8.190 nan 0.000 0.436 34 L N 6.446 127.610 121.223 -0.097 0.000 2.333 34 L HA 0.669 5.009 4.340 0.001 0.000 0.280 34 L C -0.782 175.995 176.870 -0.155 0.000 1.004 34 L CA -0.402 54.380 54.840 -0.097 0.000 0.820 34 L CB 1.846 43.863 42.059 -0.071 0.000 1.247 34 L HN 0.480 nan 8.230 nan 0.000 0.416 35 I N 2.595 123.065 120.570 -0.166 0.000 2.466 35 I HA 0.224 4.395 4.170 0.001 0.000 0.289 35 I C -0.049 176.000 176.117 -0.113 0.000 1.026 35 I CA -0.546 60.617 61.300 -0.228 0.000 1.078 35 I CB 2.396 40.115 38.000 -0.469 0.000 1.249 35 I HN 0.653 nan 8.210 nan 0.000 0.429 36 Q N 4.546 124.297 119.800 -0.081 0.000 2.263 36 Q HA 0.245 4.585 4.340 0.001 0.000 0.289 36 Q C 0.141 176.154 176.000 0.022 0.000 1.061 36 Q CA -0.368 55.428 55.803 -0.011 0.000 0.927 36 Q CB 0.920 29.666 28.738 0.013 0.000 1.154 36 Q HN 0.768 nan 8.270 nan 0.000 0.378 37 A N 3.661 126.506 122.820 0.042 0.000 2.580 37 A HA 0.321 4.642 4.320 0.001 0.000 0.244 37 A C 1.247 178.884 177.584 0.089 0.000 1.045 37 A CA 0.799 52.879 52.037 0.071 0.000 0.761 37 A CB -0.643 18.392 19.000 0.059 0.000 0.962 37 A HN 1.331 nan 8.150 nan 0.000 0.512 38 G N 1.136 110.009 108.800 0.122 0.000 2.195 38 G HA2 -0.027 3.933 3.960 0.001 0.000 0.246 38 G HA3 -0.027 3.933 3.960 0.001 0.000 0.246 38 G C 1.295 176.292 174.900 0.161 0.000 0.984 38 G CA 1.079 46.258 45.100 0.130 0.000 0.633 38 G HN 2.028 nan 8.290 nan 0.000 0.525 39 A N 0.331 123.250 122.820 0.165 0.000 1.948 39 A HA 0.269 4.590 4.320 0.001 0.000 0.220 39 A C 2.584 180.316 177.584 0.247 0.000 1.177 39 A CA 2.443 54.578 52.037 0.164 0.000 0.636 39 A CB -0.726 18.319 19.000 0.075 0.000 0.815 39 A HN 1.689 nan 8.150 nan 0.000 0.449 40 G N -1.396 107.628 108.800 0.373 0.000 3.088 40 G HA2 0.164 4.125 3.960 0.001 0.000 0.217 40 G HA3 0.164 4.125 3.960 0.001 0.000 0.217 40 G C 1.088 176.072 174.900 0.141 0.000 1.159 40 G CA 0.524 45.797 45.100 0.289 0.000 0.760 40 G HN 0.630 nan 8.290 nan 0.000 0.550 41 E N 0.553 120.842 120.200 0.149 0.000 2.118 41 E HA -0.097 4.253 4.350 0.001 0.000 0.195 41 E C 2.655 179.312 176.600 0.096 0.000 0.992 41 E CA 0.801 57.260 56.400 0.098 0.000 0.804 41 E CB -0.144 29.615 29.700 0.098 0.000 0.741 41 E HN 0.374 nan 8.360 nan 0.000 0.458 42 G N 0.387 109.302 108.800 0.192 0.000 2.432 42 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 42 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 42 G C 1.448 176.425 174.900 0.127 0.000 1.135 42 G CA 0.698 45.917 45.100 0.198 0.000 0.767 42 G HN 0.137 nan 8.290 nan 0.000 0.550 43 S N 0.066 115.848 115.700 0.135 0.000 2.597 43 S HA 0.491 4.961 4.470 0.001 0.000 0.224 43 S C 1.317 175.970 174.600 0.089 0.000 0.955 43 S CA 0.549 58.824 58.200 0.124 0.000 0.933 43 S CB 0.255 63.548 63.200 0.154 0.000 0.788 43 S HN 1.280 nan 8.310 nan 0.000 0.488 44 A N 0.898 123.743 122.820 0.041 0.000 2.860 44 A HA -0.194 4.127 4.320 0.001 0.000 0.267 44 A C 0.130 177.699 177.584 -0.025 0.000 1.421 44 A CA 0.584 52.623 52.037 0.004 0.000 0.831 44 A CB -2.368 16.631 19.000 -0.002 0.000 1.041 44 A HN 0.529 nan 8.150 nan 0.000 0.623 45 I N 1.690 122.222 120.570 -0.064 0.000 2.330 45 I HA 0.389 4.559 4.170 0.001 0.000 0.289 45 I C 0.989 176.973 176.117 -0.221 0.000 1.001 45 I CA 0.137 61.295 61.300 -0.237 0.000 1.193 45 I CB 1.758 39.456 38.000 -0.505 0.000 1.345 45 I HN 0.464 nan 8.210 nan 0.000 0.461 46 T N -0.031 114.415 114.554 -0.180 0.000 2.882 46 T HA 0.183 4.534 4.350 0.001 0.000 0.287 46 T C 0.750 175.419 174.700 -0.051 0.000 1.014 46 T CA -0.678 61.377 62.100 -0.075 0.000 1.049 46 T CB 1.411 70.255 68.868 -0.040 0.000 1.001 46 T HN 0.436 nan 8.240 nan 0.000 0.525 47 D N 1.240 121.683 120.400 0.072 0.000 2.133 47 D HA -0.092 4.548 4.640 0.001 0.000 0.195 47 D C 2.324 178.696 176.300 0.121 0.000 0.997 47 D CA 1.795 55.892 54.000 0.161 0.000 0.840 47 D CB -0.777 40.097 40.800 0.125 0.000 0.947 47 D HN 0.763 nan 8.370 nan 0.000 0.452 48 A N 1.095 123.948 122.820 0.055 0.000 1.908 48 A HA -0.217 4.103 4.320 0.001 0.000 0.218 48 A C 1.822 179.423 177.584 0.029 0.000 1.181 48 A CA 1.874 53.935 52.037 0.040 0.000 0.627 48 A CB -0.454 18.557 19.000 0.018 0.000 0.818 48 A HN 0.073 nan 8.150 nan 0.000 0.445 49 D N -0.856 119.527 120.400 -0.028 0.000 2.117 49 D HA -0.123 4.518 4.640 0.001 0.000 0.197 49 D C 1.725 178.019 176.300 -0.011 0.000 0.987 49 D CA 1.109 55.066 54.000 -0.072 0.000 0.829 49 D CB -0.461 40.222 40.800 -0.194 0.000 0.961 49 D HN 0.606 nan 8.370 nan 0.000 0.460 50 F N 1.018 120.981 119.950 0.021 0.000 2.146 50 F HA -0.113 4.414 4.527 0.001 0.000 0.298 50 F C 2.559 178.366 175.800 0.012 0.000 1.096 50 F CA 0.671 58.679 58.000 0.013 0.000 1.275 50 F CB 0.089 39.095 39.000 0.010 0.000 1.008 50 F HN -0.145 nan 8.300 nan 0.000 0.480 51 K N 0.698 121.227 120.400 0.214 0.000 2.057 51 K HA -0.160 4.160 4.320 0.001 0.000 0.207 51 K C 2.177 178.830 176.600 0.088 0.000 1.049 51 K CA 1.113 57.473 56.287 0.121 0.000 0.931 51 K CB -0.255 32.299 32.500 0.090 0.000 0.714 51 K HN 0.189 nan 8.250 nan 0.000 0.440 52 A N 0.826 123.692 122.820 0.077 0.000 1.978 52 A HA -0.101 4.220 4.320 0.001 0.000 0.220 52 A C 2.159 179.779 177.584 0.059 0.000 1.170 52 A CA 1.834 53.903 52.037 0.054 0.000 0.636 52 A CB -0.590 18.432 19.000 0.038 0.000 0.810 52 A HN 0.460 nan 8.150 nan 0.000 0.448 53 A N -2.265 120.606 122.820 0.085 0.000 2.208 53 A HA 0.418 4.738 4.320 0.001 0.000 0.209 53 A C 1.668 179.297 177.584 0.075 0.000 1.161 53 A CA 1.316 53.404 52.037 0.085 0.000 0.782 53 A CB -0.556 18.516 19.000 0.120 0.000 0.816 53 A HN 1.799 nan 8.150 nan 0.000 0.477 54 G N -2.548 106.295 108.800 0.071 0.000 2.183 54 G HA2 0.221 4.181 3.960 0.001 0.000 0.168 54 G HA3 0.221 4.181 3.960 0.001 0.000 0.168 54 G C 0.303 175.227 174.900 0.039 0.000 1.008 54 G CA 0.015 45.144 45.100 0.048 0.000 0.677 54 G HN 1.366 nan 8.290 nan 0.000 0.498 55 A N 0.098 122.949 122.820 0.051 0.000 2.371 55 A HA 0.687 5.007 4.320 0.001 0.000 0.257 55 A C 0.492 178.083 177.584 0.012 0.000 1.089 55 A CA 0.376 52.418 52.037 0.008 0.000 0.794 55 A CB 0.629 19.611 19.000 -0.029 0.000 1.029 55 A HN 0.598 nan 8.150 nan 0.000 0.488 56 Q N 1.523 121.316 119.800 -0.011 0.000 2.274 56 Q HA 0.503 4.844 4.340 0.001 0.000 0.256 56 Q C -1.608 174.384 176.000 -0.014 0.000 0.927 56 Q CA -0.394 55.408 55.803 -0.002 0.000 0.939 56 Q CB 0.588 29.324 28.738 -0.003 0.000 1.201 56 Q HN 0.662 nan 8.270 nan 0.000 0.426 57 L N 4.717 125.945 121.223 0.009 0.000 2.276 57 L HA 0.403 4.743 4.340 0.001 0.000 0.286 57 L C -0.382 176.496 176.870 0.013 0.000 1.061 57 L CA -0.546 54.301 54.840 0.011 0.000 0.807 57 L CB 1.498 43.585 42.059 0.047 0.000 1.177 57 L HN 0.466 nan 8.230 nan 0.000 0.429 58 V N -0.038 119.879 119.914 0.006 0.000 2.628 58 V HA 0.672 4.792 4.120 0.001 0.000 0.306 58 V C 0.884 176.993 176.094 0.025 0.000 1.045 58 V CA -0.231 62.078 62.300 0.015 0.000 0.905 58 V CB 1.406 33.235 31.823 0.010 0.000 0.997 58 V HN 0.740 nan 8.190 nan 0.000 0.436 59 G N 2.987 111.805 108.800 0.030 0.000 2.432 59 G HA2 0.097 4.058 3.960 0.001 0.000 0.219 59 G HA3 0.097 4.058 3.960 0.001 0.000 0.219 59 G C 0.685 175.609 174.900 0.040 0.000 1.135 59 G CA 1.236 46.356 45.100 0.035 0.000 0.767 59 G HN 1.300 nan 8.290 nan 0.000 0.550 60 T N -4.263 110.318 114.554 0.045 0.000 2.907 60 T HA 0.682 5.032 4.350 0.001 0.000 0.292 60 T C 1.133 175.882 174.700 0.083 0.000 1.043 60 T CA 0.166 62.300 62.100 0.057 0.000 1.003 60 T CB 2.061 70.959 68.868 0.051 0.000 1.084 60 T HN 0.202 nan 8.240 nan 0.000 0.483 61 A N 1.309 124.195 122.820 0.110 0.000 1.930 61 A HA -0.014 4.307 4.320 0.001 0.000 0.217 61 A C 1.882 179.638 177.584 0.286 0.000 1.175 61 A CA 1.568 53.727 52.037 0.203 0.000 0.627 61 A CB -0.982 18.147 19.000 0.214 0.000 0.815 61 A HN 0.888 nan 8.150 nan 0.000 0.443 62 D N -0.695 119.802 120.400 0.161 0.000 2.104 62 D HA -0.191 4.450 4.640 0.001 0.000 0.194 62 D C 2.051 178.445 176.300 0.156 0.000 0.994 62 D CA 1.580 55.659 54.000 0.133 0.000 0.830 62 D CB -0.367 40.467 40.800 0.057 0.000 0.959 62 D HN 0.652 nan 8.370 nan 0.000 0.452 63 Q N 0.328 120.195 119.800 0.112 0.000 2.084 63 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 63 Q C 2.204 178.257 176.000 0.088 0.000 0.978 63 Q CA 1.048 56.903 55.803 0.085 0.000 0.844 63 Q CB 0.127 28.897 28.738 0.054 0.000 0.898 63 Q HN 0.111 nan 8.270 nan 0.000 0.426 64 V N -0.326 119.638 119.914 0.083 0.000 2.252 64 V HA -0.290 3.830 4.120 0.001 0.000 0.249 64 V C 1.767 177.872 176.094 0.018 0.000 1.056 64 V CA 2.183 64.487 62.300 0.007 0.000 1.022 64 V CB -0.847 30.938 31.823 -0.065 0.000 0.641 64 V HN 0.506 nan 8.190 nan 0.000 0.445 65 W N -0.010 121.286 121.300 -0.006 0.000 2.381 65 W HA -0.011 4.650 4.660 0.001 0.000 0.301 65 W C 2.652 179.172 176.519 0.003 0.000 1.205 65 W CA 1.514 58.858 57.345 -0.002 0.000 1.285 65 W CB -0.657 28.804 29.460 0.002 0.000 1.133 65 W HN 0.185 nan 8.180 nan 0.000 0.521 66 A N -0.038 122.925 122.820 0.238 0.000 1.930 66 A HA -0.175 4.146 4.320 0.001 0.000 0.217 66 A C 1.453 179.093 177.584 0.093 0.000 1.175 66 A CA 2.099 54.221 52.037 0.141 0.000 0.627 66 A CB -0.581 18.481 19.000 0.103 0.000 0.815 66 A HN 0.150 nan 8.150 nan 0.000 0.443 67 D N -0.594 119.848 120.400 0.069 0.000 2.366 67 D HA 0.309 4.950 4.640 0.001 0.000 0.205 67 D C 0.721 177.033 176.300 0.020 0.000 1.022 67 D CA 0.781 54.804 54.000 0.039 0.000 0.868 67 D CB -0.033 40.783 40.800 0.026 0.000 0.953 67 D HN 0.384 nan 8.370 nan 0.000 0.514 68 A N 0.953 123.775 122.820 0.004 0.000 2.366 68 A HA 0.184 4.505 4.320 0.001 0.000 0.272 68 A C 0.771 178.349 177.584 -0.012 0.000 1.135 68 A CA -0.333 51.684 52.037 -0.032 0.000 0.804 68 A CB 0.624 19.561 19.000 -0.106 0.000 1.064 68 A HN -0.120 nan 8.150 nan 0.000 0.499 69 D N 0.728 121.122 120.400 -0.010 0.000 2.213 69 D HA 0.027 4.667 4.640 0.001 0.000 0.205 69 D C -0.019 176.273 176.300 -0.013 0.000 0.961 69 D CA 1.047 55.050 54.000 0.005 0.000 0.853 69 D CB 0.204 41.015 40.800 0.018 0.000 0.967 69 D HN 0.364 nan 8.370 nan 0.000 0.496 70 L N 1.066 122.264 121.223 -0.042 0.000 2.372 70 L HA 0.425 4.765 4.340 0.001 0.000 0.274 70 L C -1.542 175.271 176.870 -0.095 0.000 0.988 70 L CA -0.741 54.068 54.840 -0.052 0.000 0.833 70 L CB 1.899 43.927 42.059 -0.050 0.000 1.236 70 L HN -0.223 nan 8.230 nan 0.000 0.410 71 L N 5.845 126.990 121.223 -0.130 0.000 2.298 71 L HA 0.600 4.940 4.340 0.001 0.000 0.284 71 L C -1.285 175.462 176.870 -0.205 0.000 1.013 71 L CA -0.197 54.485 54.840 -0.263 0.000 0.824 71 L CB 1.059 42.844 42.059 -0.457 0.000 1.221 71 L HN 0.613 nan 8.230 nan 0.000 0.418 72 L N 5.563 126.675 121.223 -0.185 0.000 2.295 72 L HA 0.595 4.935 4.340 0.001 0.000 0.285 72 L C -0.189 176.589 176.870 -0.154 0.000 1.035 72 L CA -0.560 54.219 54.840 -0.101 0.000 0.806 72 L CB 1.434 43.473 42.059 -0.034 0.000 1.214 72 L HN 0.610 nan 8.230 nan 0.000 0.426 73 K N 1.172 121.488 120.400 -0.140 0.000 2.469 73 K HA 0.502 4.822 4.320 0.001 0.000 0.268 73 K C 0.022 176.604 176.600 -0.030 0.000 1.027 73 K CA -0.798 55.429 56.287 -0.100 0.000 0.893 73 K CB 2.685 35.125 32.500 -0.100 0.000 1.460 73 K HN 0.205 nan 8.250 nan 0.000 0.449 74 V N 0.315 120.264 119.914 0.058 0.000 2.627 74 V HA 0.084 4.204 4.120 0.001 0.000 0.239 74 V C 0.439 176.673 176.094 0.234 0.000 1.077 74 V CA 0.888 63.307 62.300 0.199 0.000 1.103 74 V CB 0.011 31.951 31.823 0.195 0.000 0.802 74 V HN 0.520 nan 8.190 nan 0.000 0.482 75 K N 1.334 121.825 120.400 0.151 0.000 2.210 75 K HA 0.337 4.658 4.320 0.001 0.000 0.236 75 K C 0.075 176.743 176.600 0.113 0.000 1.016 75 K CA -0.566 55.818 56.287 0.161 0.000 0.913 75 K CB 0.584 33.157 32.500 0.121 0.000 1.141 75 K HN 0.373 nan 8.250 nan 0.000 0.462 76 E N 1.552 121.831 120.200 0.133 0.000 2.390 76 E HA 0.160 4.511 4.350 0.001 0.000 0.261 76 E C -2.376 174.313 176.600 0.148 0.000 1.076 76 E CA -1.754 54.719 56.400 0.121 0.000 0.905 76 E CB -0.345 29.437 29.700 0.136 0.000 0.984 76 E HN 0.104 nan 8.360 nan 0.000 0.427 77 P HA 0.054 nan 4.420 nan 0.000 0.264 77 P C -0.276 177.147 177.300 0.205 0.000 1.193 77 P CA 0.335 63.572 63.100 0.228 0.000 0.763 77 P CB 0.211 32.076 31.700 0.275 0.000 0.810 78 I N -0.470 120.119 120.570 0.031 0.000 3.062 78 I HA 0.644 4.814 4.170 0.001 0.000 0.316 78 I C 1.395 177.124 176.117 -0.647 0.000 1.041 78 I CA -1.048 60.161 61.300 -0.151 0.000 1.069 78 I CB 0.965 38.901 38.000 -0.107 0.000 1.300 78 I HN 0.212 nan 8.210 nan 0.000 0.518 79 A N 2.414 124.708 122.820 -0.876 0.000 1.903 79 A HA -0.204 4.117 4.320 0.001 0.000 0.219 79 A C 2.295 179.424 177.584 -0.759 0.000 1.191 79 A CA 2.636 53.909 52.037 -1.272 0.000 0.638 79 A CB -1.437 17.224 19.000 -0.564 0.000 0.823 79 A HN 1.074 nan 8.150 nan 0.000 0.451 80 A N -0.707 121.864 122.820 -0.415 0.000 2.076 80 A HA -0.159 4.161 4.320 0.001 0.000 0.220 80 A C 1.777 179.202 177.584 -0.265 0.000 1.160 80 A CA 1.700 53.580 52.037 -0.261 0.000 0.653 80 A CB -0.427 18.470 19.000 -0.171 0.000 0.801 80 A HN 0.706 nan 8.150 nan 0.000 0.455 81 E N -1.795 118.215 120.200 -0.317 0.000 2.472 81 E HA 0.019 4.369 4.350 0.001 0.000 0.196 81 E C 1.009 177.436 176.600 -0.289 0.000 1.033 81 E CA -0.145 56.042 56.400 -0.356 0.000 0.886 81 E CB -0.030 29.501 29.700 -0.281 0.000 0.944 81 E HN 0.682 nan 8.360 nan 0.000 0.492 82 Y N 0.726 120.884 120.300 -0.237 0.000 2.256 82 Y HA -0.114 4.436 4.550 0.001 0.000 0.288 82 Y C 2.505 178.279 175.900 -0.210 0.000 1.155 82 Y CA 1.249 59.234 58.100 -0.191 0.000 1.203 82 Y CB -1.115 37.277 38.460 -0.113 0.000 0.980 82 Y HN 0.100 nan 8.280 nan 0.000 0.530 83 G N -0.689 108.076 108.800 -0.060 0.000 2.598 83 G HA2 -0.157 3.803 3.960 0.001 0.000 0.215 83 G HA3 -0.157 3.803 3.960 0.001 0.000 0.215 83 G C 1.771 176.567 174.900 -0.172 0.000 1.131 83 G CA 0.145 45.188 45.100 -0.095 0.000 0.785 83 G HN 0.323 nan 8.290 nan 0.000 0.539 84 R N -0.812 119.477 120.500 -0.353 0.000 2.280 84 R HA 0.276 4.617 4.340 0.001 0.000 0.195 84 R C 0.340 176.441 176.300 -0.331 0.000 0.935 84 R CA -0.339 55.460 56.100 -0.503 0.000 1.033 84 R CB 0.045 29.626 30.300 -1.197 0.000 0.964 84 R HN 0.260 nan 8.270 nan 0.000 0.489 85 L N 1.724 122.796 121.223 -0.252 0.000 2.453 85 L HA 0.158 4.498 4.340 0.001 0.000 0.272 85 L C 0.177 177.076 176.870 0.049 0.000 1.182 85 L CA 0.384 55.217 54.840 -0.012 0.000 0.858 85 L CB 0.477 42.523 42.059 -0.022 0.000 1.120 85 L HN -0.017 nan 8.230 nan 0.000 0.474 86 R N 0.533 121.100 120.500 0.111 0.000 2.628 86 R HA 0.295 4.635 4.340 0.001 0.000 0.288 86 R C -0.909 175.439 176.300 0.079 0.000 0.980 86 R CA -1.143 55.017 56.100 0.101 0.000 0.891 86 R CB 1.776 32.152 30.300 0.126 0.000 1.188 86 R HN 0.505 nan 8.270 nan 0.000 0.450 87 H N 0.539 119.610 119.070 0.001 0.000 3.001 87 H HA 0.133 4.689 4.556 0.001 0.000 0.334 87 H C 1.285 176.624 175.328 0.017 0.000 1.034 87 H CA 2.410 58.448 56.048 -0.017 0.000 1.420 87 H CB 0.615 30.361 29.762 -0.027 0.000 1.405 87 H HN 0.853 nan 8.280 nan 0.000 0.593 88 G N 3.025 111.538 108.800 -0.480 0.000 2.176 88 G HA2 -0.295 3.665 3.960 0.001 0.000 0.253 88 G HA3 -0.295 3.665 3.960 0.001 0.000 0.253 88 G C 0.263 175.135 174.900 -0.046 0.000 0.979 88 G CA 0.340 45.319 45.100 -0.201 0.000 0.641 88 G HN 0.851 nan 8.290 nan 0.000 0.530 89 Q N -0.009 119.765 119.800 -0.043 0.000 2.266 89 Q HA 0.704 5.045 4.340 0.001 0.000 0.261 89 Q C -0.148 175.824 176.000 -0.047 0.000 0.985 89 Q CA -1.032 54.768 55.803 -0.005 0.000 0.873 89 Q CB 0.932 29.698 28.738 0.047 0.000 1.306 89 Q HN 0.387 nan 8.270 nan 0.000 0.447 90 I N 3.897 124.442 120.570 -0.042 0.000 2.331 90 I HA 0.226 4.397 4.170 0.001 0.000 0.292 90 I C -0.642 175.442 176.117 -0.055 0.000 0.998 90 I CA -0.715 60.536 61.300 -0.082 0.000 1.267 90 I CB 1.112 39.078 38.000 -0.056 0.000 1.386 90 I HN 0.485 nan 8.210 nan 0.000 0.476 91 L N 7.729 128.921 121.223 -0.051 0.000 2.295 91 L HA 0.571 4.911 4.340 0.001 0.000 0.285 91 L C -1.413 175.474 176.870 0.028 0.000 1.035 91 L CA -0.087 54.738 54.840 -0.026 0.000 0.806 91 L CB 1.161 43.226 42.059 0.011 0.000 1.214 91 L HN 0.408 nan 8.230 nan 0.000 0.426 92 F N 4.815 124.634 119.950 -0.218 0.000 2.577 92 F HA 0.719 5.247 4.527 0.001 0.000 0.344 92 F C -0.458 174.966 175.800 -0.627 0.000 1.145 92 F CA -0.209 57.620 58.000 -0.285 0.000 0.996 92 F CB 1.326 40.280 39.000 -0.077 0.000 1.248 92 F HN 0.636 nan 8.300 nan 0.000 0.447 93 T N 4.559 118.446 114.554 -1.112 0.000 2.700 93 T HA 0.426 4.776 4.350 0.001 0.000 0.307 93 T C -1.489 172.465 174.700 -1.244 0.000 1.580 93 T CA -0.496 60.737 62.100 -1.445 0.000 0.992 93 T CB 0.436 69.007 68.868 -0.495 0.000 1.577 93 T HN 0.154 nan 8.240 nan 0.000 0.496 94 F N 2.536 122.107 119.950 -0.631 0.000 2.504 94 F HA 0.365 4.892 4.527 0.001 0.000 0.369 94 F C 1.309 176.932 175.800 -0.295 0.000 1.082 94 F CA -0.055 57.751 58.000 -0.323 0.000 1.216 94 F CB 0.620 39.595 39.000 -0.042 0.000 1.108 94 F HN 0.367 nan 8.300 nan 0.000 0.554 95 L N 2.144 123.247 121.223 -0.199 0.000 2.526 95 L HA 0.072 4.412 4.340 0.001 0.000 0.210 95 L C 0.417 177.276 176.870 -0.019 0.000 1.048 95 L CA -0.061 54.723 54.840 -0.093 0.000 0.852 95 L CB -0.144 41.866 42.059 -0.083 0.000 1.128 95 L HN 0.575 nan 8.230 nan 0.000 0.482 96 H N 1.122 120.240 119.070 0.081 0.000 2.506 96 H HA -0.166 4.390 4.556 0.001 0.000 0.323 96 H C 1.217 176.567 175.328 0.036 0.000 1.076 96 H CA 0.471 56.551 56.048 0.054 0.000 1.108 96 H CB -1.609 28.177 29.762 0.041 0.000 1.569 96 H HN 0.336 nan 8.280 nan 0.000 0.399 97 L N -0.464 120.808 121.223 0.081 0.000 2.141 97 L HA -0.145 4.196 4.340 0.001 0.000 0.209 97 L C 2.730 179.632 176.870 0.053 0.000 1.094 97 L CA 1.249 56.121 54.840 0.053 0.000 0.763 97 L CB -0.335 41.737 42.059 0.022 0.000 0.908 97 L HN 0.530 nan 8.230 nan 0.000 0.437 98 A N 0.415 123.271 122.820 0.060 0.000 1.986 98 A HA -0.197 4.124 4.320 0.001 0.000 0.220 98 A C 2.392 180.002 177.584 0.043 0.000 1.171 98 A CA 1.860 53.924 52.037 0.045 0.000 0.640 98 A CB -0.510 18.517 19.000 0.044 0.000 0.811 98 A HN 0.420 nan 8.150 nan 0.000 0.451 99 A N -1.844 121.013 122.820 0.062 0.000 2.208 99 A HA 0.398 4.719 4.320 0.001 0.000 0.209 99 A C 1.084 178.693 177.584 0.042 0.000 1.161 99 A CA 1.009 53.072 52.037 0.044 0.000 0.782 99 A CB -0.169 18.854 19.000 0.039 0.000 0.816 99 A HN 0.562 nan 8.150 nan 0.000 0.477 100 S N -1.058 114.672 115.700 0.049 0.000 2.673 100 S HA 0.355 4.826 4.470 0.001 0.000 0.256 100 S C 0.577 175.192 174.600 0.026 0.000 1.141 100 S CA -0.559 57.669 58.200 0.046 0.000 1.109 100 S CB 0.735 63.978 63.200 0.072 0.000 1.101 100 S HN 0.508 nan 8.310 nan 0.000 0.471 101 R N 3.797 124.307 120.500 0.016 0.000 2.092 101 R HA 0.005 4.345 4.340 0.001 0.000 0.231 101 R C 1.955 178.242 176.300 -0.021 0.000 1.119 101 R CA 1.974 58.073 56.100 -0.002 0.000 0.970 101 R CB -0.453 29.848 30.300 0.001 0.000 0.864 101 R HN 0.648 nan 8.270 nan 0.000 0.440 102 A N 0.492 123.315 122.820 0.004 0.000 1.902 102 A HA -0.203 4.117 4.320 0.001 0.000 0.217 102 A C 2.509 179.996 177.584 -0.161 0.000 1.181 102 A CA 1.502 53.537 52.037 -0.004 0.000 0.623 102 A CB -1.240 17.839 19.000 0.133 0.000 0.818 102 A HN 0.628 nan 8.150 nan 0.000 0.443 103 C N -1.011 118.252 119.300 -0.061 0.000 2.453 103 C HA -0.071 4.389 4.460 0.001 0.000 0.277 103 C C 2.993 177.877 174.990 -0.177 0.000 1.262 103 C CA 1.965 60.899 59.018 -0.140 0.000 1.718 103 C CB -1.459 26.315 27.740 0.056 0.000 2.031 103 C HN 0.625 nan 8.230 nan 0.000 0.480 104 T N 0.767 115.267 114.554 -0.089 0.000 2.635 104 T HA -0.187 4.163 4.350 0.001 0.000 0.267 104 T C 1.323 175.957 174.700 -0.111 0.000 1.040 104 T CA 2.192 64.247 62.100 -0.074 0.000 1.156 104 T CB -0.520 68.329 68.868 -0.033 0.000 0.863 104 T HN 0.568 nan 8.240 nan 0.000 0.430 105 D N 1.086 121.410 120.400 -0.127 0.000 2.117 105 D HA 0.010 4.651 4.640 0.001 0.000 0.197 105 D C 2.392 178.574 176.300 -0.196 0.000 0.987 105 D CA 1.207 55.128 54.000 -0.131 0.000 0.829 105 D CB -0.538 40.202 40.800 -0.101 0.000 0.961 105 D HN 0.406 nan 8.370 nan 0.000 0.460 106 A N 0.776 123.383 122.820 -0.355 0.000 1.908 106 A HA -0.149 4.171 4.320 0.001 0.000 0.218 106 A C 2.413 179.840 177.584 -0.262 0.000 1.181 106 A CA 1.012 52.781 52.037 -0.446 0.000 0.627 106 A CB -0.812 17.542 19.000 -1.077 0.000 0.818 106 A HN 0.217 nan 8.150 nan 0.000 0.445 107 L N -0.810 120.284 121.223 -0.216 0.000 2.046 107 L HA -0.189 4.151 4.340 0.001 0.000 0.208 107 L C 2.616 179.429 176.870 -0.095 0.000 1.077 107 L CA 1.127 55.896 54.840 -0.118 0.000 0.747 107 L CB -0.583 41.424 42.059 -0.087 0.000 0.896 107 L HN 0.379 nan 8.230 nan 0.000 0.432 108 L N -0.583 120.583 121.223 -0.095 0.000 2.027 108 L HA -0.212 4.128 4.340 0.001 0.000 0.206 108 L C 2.306 179.134 176.870 -0.069 0.000 1.074 108 L CA 1.119 55.914 54.840 -0.074 0.000 0.745 108 L CB -0.650 41.373 42.059 -0.061 0.000 0.898 108 L HN 0.249 nan 8.230 nan 0.000 0.433 109 D N -0.216 120.136 120.400 -0.080 0.000 2.149 109 D HA -0.177 4.463 4.640 0.001 0.000 0.198 109 D C 2.384 178.652 176.300 -0.053 0.000 0.990 109 D CA 1.759 55.719 54.000 -0.067 0.000 0.839 109 D CB -0.178 40.576 40.800 -0.077 0.000 0.948 109 D HN 0.344 nan 8.370 nan 0.000 0.460 110 S N -0.764 114.902 115.700 -0.056 0.000 2.423 110 S HA 0.040 4.511 4.470 0.001 0.000 0.231 110 S C 1.912 176.520 174.600 0.012 0.000 1.014 110 S CA 1.349 59.533 58.200 -0.025 0.000 0.965 110 S CB -0.123 63.059 63.200 -0.030 0.000 0.785 110 S HN 0.375 nan 8.310 nan 0.000 0.495 111 G N 0.336 109.131 108.800 -0.008 0.000 2.179 111 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 111 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 111 G C 0.236 175.099 174.900 -0.062 0.000 0.977 111 G CA 0.476 45.589 45.100 0.022 0.000 0.641 111 G HN 0.813 nan 8.290 nan 0.000 0.533 112 T N 1.119 115.632 114.554 -0.068 0.000 2.903 112 T HA 0.459 4.809 4.350 0.001 0.000 0.314 112 T C 0.802 175.404 174.700 -0.164 0.000 1.078 112 T CA 1.216 63.255 62.100 -0.101 0.000 1.114 112 T CB 0.293 69.146 68.868 -0.026 0.000 0.987 112 T HN 0.299 nan 8.240 nan 0.000 0.548 113 T N 3.913 118.345 114.554 -0.203 0.000 2.744 113 T HA 0.522 4.872 4.350 0.001 0.000 0.291 113 T C -0.211 174.342 174.700 -0.245 0.000 0.957 113 T CA -0.728 61.186 62.100 -0.310 0.000 1.002 113 T CB 0.673 69.185 68.868 -0.592 0.000 0.919 113 T HN 0.669 nan 8.240 nan 0.000 0.468 114 S N 3.007 118.581 115.700 -0.209 0.000 2.548 114 S HA 0.819 5.289 4.470 0.001 0.000 0.286 114 S C -0.866 173.663 174.600 -0.119 0.000 1.098 114 S CA -0.971 57.152 58.200 -0.128 0.000 0.930 114 S CB 1.122 64.278 63.200 -0.074 0.000 1.070 114 S HN 0.586 nan 8.310 nan 0.000 0.480 115 I N 1.625 122.164 120.570 -0.052 0.000 2.499 115 I HA 0.586 4.756 4.170 0.001 0.000 0.288 115 I C -0.070 176.102 176.117 0.092 0.000 1.048 115 I CA -1.040 60.265 61.300 0.009 0.000 1.062 115 I CB 2.017 39.964 38.000 -0.088 0.000 1.238 115 I HN 0.904 nan 8.210 nan 0.000 0.426 116 A N 5.540 128.374 122.820 0.023 0.000 2.320 116 A HA 0.399 4.720 4.320 0.001 0.000 0.287 116 A C 0.514 178.090 177.584 -0.014 0.000 1.181 116 A CA -0.155 51.841 52.037 -0.068 0.000 0.831 116 A CB 0.010 18.974 19.000 -0.060 0.000 1.102 116 A HN 0.848 nan 8.150 nan 0.000 0.513 117 Y N 1.066 121.186 120.300 -0.300 0.000 2.151 117 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 117 Y C 2.581 178.352 175.900 -0.214 0.000 1.166 117 Y CA 1.274 59.072 58.100 -0.503 0.000 1.163 117 Y CB 0.158 37.864 38.460 -1.257 0.000 0.974 117 Y HN 0.859 nan 8.280 nan 0.000 0.511 118 E N 0.492 120.775 120.200 0.139 0.000 2.347 118 E HA -0.121 4.230 4.350 0.001 0.000 0.196 118 E C 1.347 178.023 176.600 0.127 0.000 1.008 118 E CA 1.610 58.164 56.400 0.258 0.000 0.852 118 E CB -0.588 29.306 29.700 0.325 0.000 0.783 118 E HN 0.504 nan 8.360 nan 0.000 0.505 119 T N -1.564 113.032 114.554 0.070 0.000 3.054 119 T HA 0.260 4.610 4.350 0.001 0.000 0.255 119 T C 0.758 175.478 174.700 0.033 0.000 1.035 119 T CA -0.351 61.779 62.100 0.051 0.000 0.941 119 T CB 0.028 68.920 68.868 0.040 0.000 1.026 119 T HN -0.075 nan 8.240 nan 0.000 0.533 120 V N 2.386 122.307 119.914 0.012 0.000 2.557 120 V HA 0.240 4.360 4.120 0.001 0.000 0.301 120 V C 0.014 176.099 176.094 -0.016 0.000 1.026 120 V CA 0.328 62.599 62.300 -0.048 0.000 1.137 120 V CB 0.415 32.121 31.823 -0.195 0.000 0.917 120 V HN 0.640 nan 8.190 nan 0.000 0.484 121 Q N 3.427 123.235 119.800 0.013 0.000 2.313 121 Q HA 0.379 4.720 4.340 0.001 0.000 0.255 121 Q C -0.330 175.705 176.000 0.059 0.000 0.944 121 Q CA -0.565 55.263 55.803 0.041 0.000 0.881 121 Q CB 2.011 30.774 28.738 0.041 0.000 1.375 121 Q HN 0.893 nan 8.270 nan 0.000 0.422 122 T N -0.297 114.299 114.554 0.071 0.000 2.788 122 T HA 0.529 4.879 4.350 0.001 0.000 0.280 122 T C 1.230 175.964 174.700 0.056 0.000 0.984 122 T CA 0.052 62.197 62.100 0.076 0.000 0.972 122 T CB 1.072 69.990 68.868 0.083 0.000 1.039 122 T HN 0.648 nan 8.240 nan 0.000 0.530 123 A N 0.788 123.638 122.820 0.050 0.000 2.015 123 A HA -0.042 4.279 4.320 0.001 0.000 0.219 123 A C 1.852 179.457 177.584 0.035 0.000 1.163 123 A CA 1.461 53.522 52.037 0.040 0.000 0.646 123 A CB -0.972 18.049 19.000 0.035 0.000 0.806 123 A HN 0.951 nan 8.150 nan 0.000 0.448 124 D N -2.128 118.293 120.400 0.035 0.000 2.349 124 D HA 0.243 4.884 4.640 0.001 0.000 0.224 124 D C 1.197 177.516 176.300 0.032 0.000 1.029 124 D CA 1.021 55.040 54.000 0.031 0.000 0.879 124 D CB -0.503 40.314 40.800 0.028 0.000 0.906 124 D HN 0.752 nan 8.370 nan 0.000 0.528 125 G N -0.495 108.327 108.800 0.037 0.000 2.194 125 G HA2 -0.153 3.808 3.960 0.001 0.000 0.236 125 G HA3 -0.153 3.808 3.960 0.001 0.000 0.236 125 G C 0.524 175.449 174.900 0.041 0.000 0.987 125 G CA 0.130 45.252 45.100 0.036 0.000 0.635 125 G HN 0.806 nan 8.290 nan 0.000 0.520 126 A N 0.149 122.995 122.820 0.043 0.000 2.445 126 A HA 0.671 4.991 4.320 0.001 0.000 0.242 126 A C 0.523 178.140 177.584 0.056 0.000 1.075 126 A CA 0.274 52.339 52.037 0.048 0.000 0.777 126 A CB 0.290 19.318 19.000 0.047 0.000 1.013 126 A HN 0.913 nan 8.150 nan 0.000 0.493 127 L N 3.864 125.123 121.223 0.060 0.000 2.360 127 L HA 0.277 4.617 4.340 0.001 0.000 0.265 127 L C -1.407 175.506 176.870 0.071 0.000 1.066 127 L CA -1.467 53.413 54.840 0.066 0.000 0.929 127 L CB 1.409 43.517 42.059 0.081 0.000 1.306 127 L HN 0.620 nan 8.230 nan 0.000 0.434 128 P HA -0.118 nan 4.420 nan 0.000 0.222 128 P C 1.261 178.598 177.300 0.061 0.000 1.147 128 P CA 1.083 64.232 63.100 0.083 0.000 0.790 128 P CB 0.483 32.268 31.700 0.142 0.000 0.780 129 L N -1.466 119.768 121.223 0.018 0.000 2.416 129 L HA 0.105 4.446 4.340 0.001 0.000 0.216 129 L C 2.593 179.552 176.870 0.148 0.000 1.098 129 L CA 0.244 55.059 54.840 -0.041 0.000 0.840 129 L CB -0.563 41.339 42.059 -0.262 0.000 0.981 129 L HN -0.054 nan 8.230 nan 0.000 0.462 130 L N 0.503 121.851 121.223 0.209 0.000 2.131 130 L HA -0.093 4.248 4.340 0.001 0.000 0.206 130 L C 2.747 179.707 176.870 0.149 0.000 1.087 130 L CA 1.295 56.281 54.840 0.244 0.000 0.767 130 L CB -0.267 41.904 42.059 0.187 0.000 0.917 130 L HN 0.246 nan 8.230 nan 0.000 0.441 131 A N 1.539 124.426 122.820 0.111 0.000 1.896 131 A HA -0.210 4.110 4.320 0.001 0.000 0.220 131 A C -0.101 177.537 177.584 0.091 0.000 1.206 131 A CA 2.351 54.441 52.037 0.089 0.000 0.647 131 A CB -2.199 16.846 19.000 0.074 0.000 0.828 131 A HN 0.453 nan 8.150 nan 0.000 0.455 132 P HA -0.150 nan 4.420 nan 0.000 0.218 132 P C 1.467 178.825 177.300 0.098 0.000 1.149 132 P CA 1.234 64.389 63.100 0.091 0.000 0.817 132 P CB -0.245 31.505 31.700 0.083 0.000 0.785 133 M N -0.363 119.304 119.600 0.111 0.000 2.200 133 M HA -0.036 4.444 4.480 0.001 0.000 0.265 133 M C 2.191 178.527 176.300 0.061 0.000 1.066 133 M CA 1.353 56.705 55.300 0.086 0.000 1.127 133 M CB -1.853 30.784 32.600 0.063 0.000 1.379 133 M HN -0.084 nan 8.290 nan 0.000 0.420 134 S N 0.685 116.423 115.700 0.064 0.000 2.368 134 S HA -0.142 4.328 4.470 0.001 0.000 0.225 134 S C 1.796 176.439 174.600 0.072 0.000 1.030 134 S CA 1.208 59.443 58.200 0.058 0.000 0.999 134 S CB -0.220 63.017 63.200 0.062 0.000 0.844 134 S HN 0.514 nan 8.310 nan 0.000 0.459 135 E N 0.605 120.857 120.200 0.088 0.000 2.038 135 E HA -0.140 4.210 4.350 0.001 0.000 0.195 135 E C 2.129 178.775 176.600 0.076 0.000 1.000 135 E CA 1.438 57.897 56.400 0.098 0.000 0.803 135 E CB -0.312 29.452 29.700 0.107 0.000 0.750 135 E HN 0.261 nan 8.360 nan 0.000 0.448 136 V N 1.342 121.299 119.914 0.073 0.000 2.295 136 V HA -0.277 3.843 4.120 0.001 0.000 0.246 136 V C 2.326 178.454 176.094 0.057 0.000 1.049 136 V CA 1.871 64.210 62.300 0.065 0.000 1.024 136 V CB -0.756 31.112 31.823 0.076 0.000 0.648 136 V HN 0.344 nan 8.190 nan 0.000 0.447 137 A N 0.460 123.313 122.820 0.055 0.000 1.902 137 A HA -0.095 4.225 4.320 0.001 0.000 0.217 137 A C 2.417 180.020 177.584 0.031 0.000 1.181 137 A CA 2.009 54.074 52.037 0.048 0.000 0.623 137 A CB -1.254 17.768 19.000 0.036 0.000 0.818 137 A HN 0.527 nan 8.150 nan 0.000 0.443 138 G N -0.521 108.296 108.800 0.028 0.000 2.421 138 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 138 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 138 G C 1.758 176.653 174.900 -0.009 0.000 1.171 138 G CA 0.866 45.972 45.100 0.010 0.000 0.775 138 G HN 0.563 nan 8.290 nan 0.000 0.543 139 R N -0.701 119.801 120.500 0.002 0.000 2.091 139 R HA -0.011 4.329 4.340 0.001 0.000 0.238 139 R C 2.458 178.751 176.300 -0.011 0.000 1.136 139 R CA 0.871 56.965 56.100 -0.010 0.000 0.959 139 R CB -0.559 29.745 30.300 0.007 0.000 0.856 139 R HN 0.272 nan 8.270 nan 0.000 0.437 140 L N 0.854 122.080 121.223 0.006 0.000 2.046 140 L HA -0.101 4.239 4.340 0.001 0.000 0.208 140 L C 2.403 179.252 176.870 -0.037 0.000 1.077 140 L CA 1.788 56.630 54.840 0.005 0.000 0.747 140 L CB -1.020 41.068 42.059 0.048 0.000 0.896 140 L HN 0.154 nan 8.230 nan 0.000 0.432 141 A N -0.707 122.088 122.820 -0.041 0.000 1.903 141 A HA -0.275 4.045 4.320 0.001 0.000 0.219 141 A C 2.461 179.989 177.584 -0.093 0.000 1.191 141 A CA 2.345 54.331 52.037 -0.086 0.000 0.638 141 A CB -1.074 17.895 19.000 -0.051 0.000 0.823 141 A HN 0.498 nan 8.150 nan 0.000 0.451 142 A N -0.830 121.951 122.820 -0.064 0.000 1.898 142 A HA -0.186 4.135 4.320 0.001 0.000 0.216 142 A C 2.132 179.689 177.584 -0.046 0.000 1.181 142 A CA 1.608 53.609 52.037 -0.059 0.000 0.620 142 A CB -0.559 18.404 19.000 -0.061 0.000 0.819 142 A HN 0.699 nan 8.150 nan 0.000 0.442 143 Q N -0.179 119.597 119.800 -0.039 0.000 2.079 143 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 143 Q C 2.182 178.176 176.000 -0.009 0.000 0.974 143 Q CA 1.835 57.626 55.803 -0.020 0.000 0.840 143 Q CB -0.604 28.121 28.738 -0.021 0.000 0.898 143 Q HN 0.733 nan 8.270 nan 0.000 0.430 144 V N -1.681 118.197 119.914 -0.060 0.000 2.548 144 V HA 0.034 4.155 4.120 0.001 0.000 0.249 144 V C 2.002 178.096 176.094 0.001 0.000 1.055 144 V CA 1.848 64.110 62.300 -0.062 0.000 1.065 144 V CB -1.193 30.449 31.823 -0.301 0.000 0.681 144 V HN 0.293 nan 8.190 nan 0.000 0.462 145 G N 0.204 108.955 108.800 -0.081 0.000 2.418 145 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 145 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 145 G C 1.765 176.680 174.900 0.025 0.000 1.158 145 G CA 1.282 46.363 45.100 -0.032 0.000 0.771 145 G HN 0.892 nan 8.290 nan 0.000 0.545 146 A N -0.040 122.790 122.820 0.016 0.000 1.908 146 A HA -0.101 4.219 4.320 0.001 0.000 0.218 146 A C 2.223 179.825 177.584 0.029 0.000 1.181 146 A CA 1.787 53.834 52.037 0.018 0.000 0.627 146 A CB -0.746 18.264 19.000 0.016 0.000 0.818 146 A HN 0.480 nan 8.150 nan 0.000 0.445 147 Y N -0.269 119.982 120.300 -0.081 0.000 2.145 147 Y HA -0.234 4.316 4.550 0.001 0.000 0.286 147 Y C 2.568 178.353 175.900 -0.192 0.000 1.145 147 Y CA 2.232 60.240 58.100 -0.152 0.000 1.148 147 Y CB -0.169 38.158 38.460 -0.221 0.000 0.981 147 Y HN 0.475 nan 8.280 nan 0.000 0.507 148 H N -0.370 118.756 119.070 0.094 0.000 2.546 148 H HA -0.029 4.527 4.556 0.001 0.000 0.277 148 H C 2.135 177.449 175.328 -0.024 0.000 1.004 148 H CA 1.106 57.181 56.048 0.045 0.000 1.231 148 H CB -0.046 29.781 29.762 0.109 0.000 1.382 148 H HN 0.406 nan 8.280 nan 0.000 0.580 149 L N 0.410 121.653 121.223 0.034 0.000 2.456 149 L HA -0.054 4.287 4.340 0.001 0.000 0.224 149 L C 0.803 177.637 176.870 -0.059 0.000 1.148 149 L CA 0.218 55.053 54.840 -0.010 0.000 0.825 149 L CB -0.126 41.922 42.059 -0.018 0.000 0.937 149 L HN 0.136 nan 8.230 nan 0.000 0.450 150 M N -0.713 118.806 119.600 -0.135 0.000 2.239 150 M HA -0.034 4.447 4.480 0.001 0.000 0.348 150 M C 1.374 177.607 176.300 -0.111 0.000 1.239 150 M CA 0.118 55.318 55.300 -0.166 0.000 1.114 150 M CB 0.948 33.361 32.600 -0.312 0.000 1.641 150 M HN -0.110 nan 8.290 nan 0.000 0.453 151 R N 1.486 121.939 120.500 -0.078 0.000 2.193 151 R HA -0.102 4.239 4.340 0.001 0.000 0.229 151 R C 1.765 178.039 176.300 -0.043 0.000 1.110 151 R CA 2.185 58.258 56.100 -0.045 0.000 0.988 151 R CB -0.627 29.653 30.300 -0.034 0.000 0.871 151 R HN 0.877 nan 8.270 nan 0.000 0.458 152 T N -2.051 112.459 114.554 -0.074 0.000 3.035 152 T HA -0.014 4.336 4.350 0.001 0.000 0.268 152 T C 1.078 175.751 174.700 -0.046 0.000 1.109 152 T CA 0.512 62.575 62.100 -0.061 0.000 1.119 152 T CB -0.030 68.787 68.868 -0.085 0.000 0.900 152 T HN 0.152 nan 8.240 nan 0.000 0.503 153 Q N 0.609 120.370 119.800 -0.065 0.000 2.280 153 Q HA 0.347 4.687 4.340 0.001 0.000 0.201 153 Q C 1.644 177.698 176.000 0.090 0.000 0.890 153 Q CA 0.574 56.393 55.803 0.026 0.000 0.947 153 Q CB 0.481 29.208 28.738 -0.017 0.000 1.081 153 Q HN 0.744 nan 8.270 nan 0.000 0.502 154 G N 0.221 109.047 108.800 0.043 0.000 2.175 154 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 154 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 154 G C 0.517 175.443 174.900 0.042 0.000 0.982 154 G CA -0.093 45.035 45.100 0.048 0.000 0.641 154 G HN 0.586 nan 8.290 nan 0.000 0.527 155 G N -1.015 107.806 108.800 0.034 0.000 2.621 155 G HA2 0.479 4.440 3.960 0.001 0.000 0.271 155 G HA3 0.479 4.440 3.960 0.001 0.000 0.271 155 G C 0.851 175.752 174.900 0.003 0.000 1.236 155 G CA 0.361 45.476 45.100 0.025 0.000 0.958 155 G HN 0.435 nan 8.290 nan 0.000 0.512 156 R N -0.735 119.764 120.500 -0.002 0.000 2.193 156 R HA 0.039 4.380 4.340 0.001 0.000 0.229 156 R C 1.555 177.845 176.300 -0.017 0.000 1.110 156 R CA 1.238 57.333 56.100 -0.008 0.000 0.988 156 R CB -0.370 29.924 30.300 -0.010 0.000 0.871 156 R HN 1.189 nan 8.270 nan 0.000 0.458 157 G N -0.115 108.669 108.800 -0.026 0.000 2.255 157 G HA2 -0.183 3.778 3.960 0.001 0.000 0.239 157 G HA3 -0.183 3.778 3.960 0.001 0.000 0.239 157 G C -0.586 174.294 174.900 -0.033 0.000 1.083 157 G CA 0.010 45.089 45.100 -0.035 0.000 0.826 157 G HN 0.171 nan 8.290 nan 0.000 0.493 158 V N 0.856 120.750 119.914 -0.033 0.000 2.448 158 V HA 0.647 4.767 4.120 0.001 0.000 0.295 158 V C 0.583 176.658 176.094 -0.032 0.000 1.025 158 V CA -1.045 61.238 62.300 -0.028 0.000 0.859 158 V CB 1.669 33.478 31.823 -0.023 0.000 0.988 158 V HN 0.502 nan 8.190 nan 0.000 0.431 159 L N 5.810 127.015 121.223 -0.029 0.000 2.416 159 L HA 0.246 4.587 4.340 0.001 0.000 0.272 159 L C 1.346 178.202 176.870 -0.023 0.000 1.161 159 L CA 0.493 55.316 54.840 -0.028 0.000 0.845 159 L CB 0.881 42.926 42.059 -0.024 0.000 1.119 159 L HN 0.601 nan 8.230 nan 0.000 0.464 160 M N 3.278 122.865 119.600 -0.022 0.000 2.073 160 M HA -0.133 4.348 4.480 0.001 0.000 0.258 160 M C 1.637 177.925 176.300 -0.019 0.000 1.070 160 M CA 2.130 57.417 55.300 -0.021 0.000 1.103 160 M CB -1.561 31.026 32.600 -0.021 0.000 1.321 160 M HN 0.864 nan 8.290 nan 0.000 0.405 161 G N -1.172 107.618 108.800 -0.016 0.000 2.985 161 G HA2 0.357 4.317 3.960 0.001 0.000 0.209 161 G HA3 0.357 4.317 3.960 0.001 0.000 0.209 161 G C 0.918 175.812 174.900 -0.010 0.000 1.165 161 G CA 0.595 45.688 45.100 -0.013 0.000 0.776 161 G HN 0.775 nan 8.290 nan 0.000 0.541 162 G N -0.859 107.934 108.800 -0.011 0.000 2.601 162 G HA2 0.087 4.048 3.960 0.001 0.000 0.261 162 G HA3 0.087 4.048 3.960 0.001 0.000 0.261 162 G C -0.006 174.889 174.900 -0.008 0.000 1.289 162 G CA 0.911 46.005 45.100 -0.010 0.000 0.920 162 G HN 1.595 nan 8.290 nan 0.000 0.571 163 V N -4.767 115.143 119.914 -0.006 0.000 3.216 163 V HA 0.772 4.893 4.120 0.001 0.000 0.302 163 V C -2.751 173.341 176.094 -0.003 0.000 1.286 163 V CA -1.722 60.575 62.300 -0.005 0.000 1.048 163 V CB 1.534 33.353 31.823 -0.006 0.000 1.081 163 V HN 0.848 nan 8.190 nan 0.000 0.442 164 P HA 0.334 nan 4.420 nan 0.000 0.261 164 P C 0.990 178.289 177.300 -0.001 0.000 1.183 164 P CA 2.118 65.218 63.100 -0.001 0.000 0.761 164 P CB 0.474 32.174 31.700 -0.000 0.000 0.785 165 G N 1.220 110.020 108.800 -0.000 0.000 2.195 165 G HA2 -0.183 3.778 3.960 0.001 0.000 0.246 165 G HA3 -0.183 3.778 3.960 0.001 0.000 0.246 165 G C -0.074 174.825 174.900 -0.002 0.000 0.984 165 G CA -0.078 45.021 45.100 -0.001 0.000 0.633 165 G HN 0.557 nan 8.290 nan 0.000 0.525 166 V N 0.596 120.508 119.914 -0.003 0.000 2.656 166 V HA 0.513 4.633 4.120 0.001 0.000 0.307 166 V C 0.423 176.514 176.094 -0.005 0.000 1.051 166 V CA -0.966 61.331 62.300 -0.005 0.000 0.893 166 V CB 1.923 33.742 31.823 -0.007 0.000 0.999 166 V HN 0.387 nan 8.190 nan 0.000 0.426 167 E N 5.514 125.711 120.200 -0.005 0.000 2.480 167 E HA 0.106 4.456 4.350 0.001 0.000 0.258 167 E C -2.191 174.405 176.600 -0.007 0.000 0.984 167 E CA -0.998 55.399 56.400 -0.005 0.000 0.930 167 E CB 0.728 30.424 29.700 -0.008 0.000 0.936 167 E HN 0.439 nan 8.360 nan 0.000 0.466 168 P HA 0.047 nan 4.420 nan 0.000 0.272 168 P C -1.172 176.121 177.300 -0.010 0.000 1.240 168 P CA -0.364 62.731 63.100 -0.007 0.000 0.791 168 P CB 0.585 32.283 31.700 -0.003 0.000 0.978 169 A N 0.940 123.751 122.820 -0.015 0.000 2.531 169 A HA 0.065 4.385 4.320 0.001 0.000 0.236 169 A C 0.395 177.969 177.584 -0.015 0.000 1.062 169 A CA 0.206 52.233 52.037 -0.018 0.000 0.760 169 A CB -0.477 18.509 19.000 -0.022 0.000 0.995 169 A HN 0.547 nan 8.150 nan 0.000 0.501 170 D N 2.022 122.412 120.400 -0.017 0.000 2.317 170 D HA 0.423 5.063 4.640 0.001 0.000 0.234 170 D C -1.068 175.219 176.300 -0.023 0.000 1.112 170 D CA 0.048 54.039 54.000 -0.015 0.000 0.840 170 D CB 1.111 41.900 40.800 -0.019 0.000 1.078 170 D HN 0.132 nan 8.370 nan 0.000 0.486 171 V N 4.279 124.180 119.914 -0.021 0.000 2.448 171 V HA 0.324 4.444 4.120 0.001 0.000 0.295 171 V C 0.142 176.220 176.094 -0.027 0.000 1.025 171 V CA -0.836 61.445 62.300 -0.032 0.000 0.859 171 V CB 1.971 33.768 31.823 -0.043 0.000 0.988 171 V HN 0.339 nan 8.190 nan 0.000 0.431 172 V N 5.717 125.614 119.914 -0.029 0.000 2.384 172 V HA 0.453 4.573 4.120 0.001 0.000 0.287 172 V C -0.246 175.841 176.094 -0.012 0.000 1.020 172 V CA -0.546 61.742 62.300 -0.019 0.000 0.850 172 V CB 2.013 33.822 31.823 -0.023 0.000 0.987 172 V HN 0.618 nan 8.190 nan 0.000 0.436 173 V N 6.716 126.624 119.914 -0.011 0.000 2.370 173 V HA 0.471 4.592 4.120 0.001 0.000 0.283 173 V C -0.038 176.063 176.094 0.011 0.000 1.023 173 V CA -0.400 61.898 62.300 -0.004 0.000 0.857 173 V CB 1.577 33.383 31.823 -0.027 0.000 0.985 173 V HN 0.672 nan 8.190 nan 0.000 0.443 174 I N 4.759 125.347 120.570 0.030 0.000 2.297 174 I HA 0.698 4.868 4.170 0.001 0.000 0.291 174 I C 0.759 176.884 176.117 0.013 0.000 1.033 174 I CA -0.032 61.285 61.300 0.028 0.000 1.253 174 I CB 0.992 39.029 38.000 0.062 0.000 1.396 174 I HN 0.866 nan 8.210 nan 0.000 0.476 175 G N 4.389 113.194 108.800 0.008 0.000 3.233 175 G HA2 0.115 4.075 3.960 0.001 0.000 0.686 175 G HA3 0.115 4.075 3.960 0.001 0.000 0.686 175 G C -0.263 174.657 174.900 0.033 0.000 1.153 175 G CA -0.338 44.769 45.100 0.013 0.000 0.853 175 G HN 0.895 nan 8.290 nan 0.000 0.582 176 A N 1.645 124.494 122.820 0.048 0.000 2.610 176 A HA 0.767 5.087 4.320 0.001 0.000 0.286 176 A C 1.496 179.143 177.584 0.104 0.000 1.306 176 A CA 1.224 53.313 52.037 0.087 0.000 0.942 176 A CB -0.164 18.888 19.000 0.087 0.000 1.112 176 A HN 2.091 nan 8.150 nan 0.000 0.527 177 G N -0.850 107.999 108.800 0.082 0.000 2.504 177 G HA2 0.321 4.281 3.960 0.001 0.000 0.257 177 G HA3 0.321 4.281 3.960 0.001 0.000 0.257 177 G C 1.036 176.005 174.900 0.115 0.000 1.451 177 G CA 0.726 45.871 45.100 0.075 0.000 1.059 177 G HN 0.168 nan 8.290 nan 0.000 0.550 178 T N 0.850 115.460 114.554 0.093 0.000 2.652 178 T HA -0.129 4.221 4.350 0.001 0.000 0.267 178 T C 2.731 177.525 174.700 0.157 0.000 1.039 178 T CA 2.150 64.326 62.100 0.126 0.000 1.153 178 T CB -0.513 68.408 68.868 0.089 0.000 0.863 178 T HN 0.569 nan 8.240 nan 0.000 0.428 179 A N 1.340 124.218 122.820 0.097 0.000 1.872 179 A HA 0.219 4.540 4.320 0.001 0.000 0.214 179 A C 2.664 180.285 177.584 0.062 0.000 1.187 179 A CA 1.715 53.794 52.037 0.070 0.000 0.614 179 A CB -1.373 17.648 19.000 0.035 0.000 0.826 179 A HN 0.506 nan 8.150 nan 0.000 0.442 180 G N -1.323 107.516 108.800 0.065 0.000 2.421 180 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 180 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 180 G C 1.562 176.495 174.900 0.055 0.000 1.171 180 G CA 1.315 46.442 45.100 0.046 0.000 0.775 180 G HN 0.645 nan 8.290 nan 0.000 0.543 181 Y N 1.812 122.122 120.300 0.016 0.000 2.151 181 Y HA -0.172 4.378 4.550 0.001 0.000 0.284 181 Y C 2.586 178.504 175.900 0.031 0.000 1.166 181 Y CA 2.203 60.323 58.100 0.034 0.000 1.163 181 Y CB -0.299 38.204 38.460 0.072 0.000 0.974 181 Y HN 0.153 nan 8.280 nan 0.000 0.511 182 N N 0.380 119.023 118.700 -0.094 0.000 2.216 182 N HA -0.130 4.610 4.740 0.001 0.000 0.183 182 N C 1.993 177.402 175.510 -0.169 0.000 1.017 182 N CA 1.152 54.099 53.050 -0.171 0.000 0.861 182 N CB -0.365 38.154 38.487 0.054 0.000 0.986 182 N HN 0.543 nan 8.380 nan 0.000 0.428 183 A N 1.374 124.131 122.820 -0.105 0.000 1.877 183 A HA -0.025 4.295 4.320 0.001 0.000 0.216 183 A C 2.403 179.894 177.584 -0.155 0.000 1.186 183 A CA 1.884 53.861 52.037 -0.100 0.000 0.620 183 A CB -0.766 18.198 19.000 -0.060 0.000 0.822 183 A HN 0.320 nan 8.150 nan 0.000 0.443 184 A N -0.151 122.547 122.820 -0.203 0.000 1.902 184 A HA -0.185 4.135 4.320 0.001 0.000 0.217 184 A C 2.255 179.605 177.584 -0.391 0.000 1.181 184 A CA 1.912 53.785 52.037 -0.273 0.000 0.623 184 A CB -0.537 18.294 19.000 -0.281 0.000 0.818 184 A HN 0.604 nan 8.150 nan 0.000 0.443 185 R N -0.499 119.718 120.500 -0.470 0.000 2.083 185 R HA -0.134 4.206 4.340 0.001 0.000 0.237 185 R C 1.785 177.968 176.300 -0.195 0.000 1.137 185 R CA 1.965 57.826 56.100 -0.398 0.000 0.951 185 R CB -0.322 29.757 30.300 -0.370 0.000 0.851 185 R HN 0.411 nan 8.270 nan 0.000 0.434 186 I N 1.148 121.625 120.570 -0.155 0.000 2.286 186 I HA -0.108 4.063 4.170 0.001 0.000 0.245 186 I C 2.580 178.643 176.117 -0.090 0.000 1.104 186 I CA 1.380 62.627 61.300 -0.089 0.000 1.397 186 I CB -1.637 36.324 38.000 -0.066 0.000 1.072 186 I HN 0.315 nan 8.210 nan 0.000 0.417 187 A N 0.972 123.724 122.820 -0.113 0.000 1.902 187 A HA -0.278 4.043 4.320 0.001 0.000 0.217 187 A C 2.192 179.714 177.584 -0.103 0.000 1.181 187 A CA 2.265 54.245 52.037 -0.096 0.000 0.623 187 A CB -1.099 17.841 19.000 -0.100 0.000 0.818 187 A HN 0.499 nan 8.150 nan 0.000 0.443 188 N N -0.134 118.472 118.700 -0.156 0.000 2.120 188 N HA -0.062 4.678 4.740 0.001 0.000 0.188 188 N C 1.695 177.158 175.510 -0.077 0.000 1.024 188 N CA 1.841 54.800 53.050 -0.152 0.000 0.852 188 N CB -0.521 37.795 38.487 -0.285 0.000 1.003 188 N HN 0.304 nan 8.380 nan 0.000 0.424 189 G N -0.250 108.516 108.800 -0.057 0.000 2.471 189 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 189 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 189 G C 1.266 176.156 174.900 -0.017 0.000 1.125 189 G CA 0.421 45.513 45.100 -0.013 0.000 0.775 189 G HN 0.341 nan 8.290 nan 0.000 0.548 190 M N 0.204 119.786 119.600 -0.030 0.000 2.618 190 M HA 0.218 4.698 4.480 0.001 0.000 0.240 190 M C 1.857 178.144 176.300 -0.021 0.000 1.123 190 M CA 0.775 56.061 55.300 -0.023 0.000 1.060 190 M CB 0.422 33.007 32.600 -0.026 0.000 1.535 190 M HN 0.344 nan 8.290 nan 0.000 0.507 191 G N 0.437 109.222 108.800 -0.025 0.000 2.176 191 G HA2 -0.187 3.774 3.960 0.001 0.000 0.232 191 G HA3 -0.187 3.774 3.960 0.001 0.000 0.232 191 G C 0.198 175.084 174.900 -0.022 0.000 0.986 191 G CA -0.051 45.037 45.100 -0.019 0.000 0.643 191 G HN 0.674 nan 8.290 nan 0.000 0.522 192 A N 0.183 122.983 122.820 -0.033 0.000 2.386 192 A HA 0.647 4.967 4.320 0.001 0.000 0.248 192 A C 0.775 178.342 177.584 -0.028 0.000 1.082 192 A CA 1.074 53.092 52.037 -0.030 0.000 0.789 192 A CB 0.314 19.290 19.000 -0.040 0.000 1.025 192 A HN 0.797 nan 8.150 nan 0.000 0.490 193 T N 2.020 116.572 114.554 -0.004 0.000 2.727 193 T HA 0.426 4.776 4.350 0.001 0.000 0.295 193 T C -0.193 174.524 174.700 0.028 0.000 0.915 193 T CA -0.038 62.081 62.100 0.032 0.000 1.066 193 T CB 0.042 68.950 68.868 0.067 0.000 0.891 193 T HN 0.393 nan 8.240 nan 0.000 0.516 194 V N 4.449 124.363 119.914 0.000 0.000 2.459 194 V HA 0.467 4.588 4.120 0.001 0.000 0.295 194 V C 0.354 176.464 176.094 0.026 0.000 1.029 194 V CA -0.748 61.532 62.300 -0.034 0.000 0.874 194 V CB 1.900 33.643 31.823 -0.134 0.000 0.985 194 V HN 0.876 nan 8.190 nan 0.000 0.438 195 T N 4.307 118.883 114.554 0.037 0.000 2.792 195 T HA 0.602 4.953 4.350 0.001 0.000 0.280 195 T C -0.416 174.294 174.700 0.017 0.000 0.990 195 T CA -0.399 61.739 62.100 0.063 0.000 0.960 195 T CB 1.615 70.520 68.868 0.062 0.000 0.939 195 T HN 0.354 nan 8.240 nan 0.000 0.439 196 V N 4.586 124.512 119.914 0.020 0.000 2.459 196 V HA 0.542 4.662 4.120 0.001 0.000 0.295 196 V C -0.556 175.555 176.094 0.028 0.000 1.029 196 V CA -0.901 61.407 62.300 0.012 0.000 0.874 196 V CB 1.418 33.244 31.823 0.005 0.000 0.985 196 V HN 0.672 nan 8.190 nan 0.000 0.438 197 L N 4.481 125.712 121.223 0.015 0.000 2.322 197 L HA 0.736 5.076 4.340 0.001 0.000 0.281 197 L C -0.270 176.589 176.870 -0.019 0.000 1.014 197 L CA 0.206 55.045 54.840 -0.002 0.000 0.815 197 L CB 1.615 43.666 42.059 -0.014 0.000 1.247 197 L HN 0.633 nan 8.230 nan 0.000 0.421 198 D N 0.823 121.196 120.400 -0.045 0.000 2.609 198 D HA 0.339 4.980 4.640 0.001 0.000 0.239 198 D C 0.453 176.653 176.300 -0.167 0.000 1.229 198 D CA -0.437 53.526 54.000 -0.062 0.000 0.808 198 D CB 2.239 43.041 40.800 0.004 0.000 1.448 198 D HN 0.464 nan 8.370 nan 0.000 0.433 199 I N -0.795 119.674 120.570 -0.168 0.000 3.059 199 I HA 0.185 4.356 4.170 0.001 0.000 0.270 199 I C 0.733 176.883 176.117 0.055 0.000 1.238 199 I CA 0.080 61.255 61.300 -0.208 0.000 1.478 199 I CB -0.038 37.881 38.000 -0.135 0.000 1.097 199 I HN -0.019 nan 8.210 nan 0.000 0.455 200 N N 2.498 121.231 118.700 0.054 0.000 2.469 200 N HA 0.259 4.999 4.740 0.001 0.000 0.239 200 N C 0.719 176.299 175.510 0.116 0.000 1.053 200 N CA -0.071 53.032 53.050 0.089 0.000 0.937 200 N CB 0.823 39.344 38.487 0.057 0.000 1.163 200 N HN 0.307 nan 8.380 nan 0.000 0.509 201 I N 1.400 122.064 120.570 0.158 0.000 2.614 201 I HA -0.188 3.982 4.170 0.001 0.000 0.258 201 I C 1.187 177.362 176.117 0.096 0.000 1.189 201 I CA 0.640 62.029 61.300 0.150 0.000 1.462 201 I CB 0.077 38.159 38.000 0.137 0.000 1.092 201 I HN 0.408 nan 8.210 nan 0.000 0.442 202 D N 1.195 121.641 120.400 0.077 0.000 2.183 202 D HA -0.125 4.516 4.640 0.001 0.000 0.203 202 D C 2.112 178.447 176.300 0.058 0.000 0.969 202 D CA 1.056 55.090 54.000 0.057 0.000 0.842 202 D CB 0.022 40.848 40.800 0.043 0.000 0.957 202 D HN 0.336 nan 8.370 nan 0.000 0.484 203 K N 0.349 120.787 120.400 0.063 0.000 2.097 203 K HA -0.005 4.315 4.320 0.001 0.000 0.205 203 K C 2.298 178.951 176.600 0.089 0.000 1.050 203 K CA 0.438 56.765 56.287 0.066 0.000 0.938 203 K CB 0.011 32.548 32.500 0.063 0.000 0.718 203 K HN 0.107 nan 8.250 nan 0.000 0.442 204 L N 0.557 121.836 121.223 0.093 0.000 2.046 204 L HA -0.195 4.145 4.340 0.001 0.000 0.208 204 L C 2.453 179.384 176.870 0.101 0.000 1.077 204 L CA 1.358 56.260 54.840 0.103 0.000 0.747 204 L CB -0.483 41.643 42.059 0.112 0.000 0.896 204 L HN 0.164 nan 8.230 nan 0.000 0.432 205 R N -0.081 120.471 120.500 0.086 0.000 2.081 205 R HA -0.185 4.155 4.340 0.001 0.000 0.235 205 R C 2.341 178.688 176.300 0.078 0.000 1.131 205 R CA 1.431 57.575 56.100 0.074 0.000 0.960 205 R CB -0.350 29.984 30.300 0.056 0.000 0.856 205 R HN 0.518 nan 8.270 nan 0.000 0.436 206 Q N 0.548 120.393 119.800 0.076 0.000 2.061 206 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 206 Q C 2.276 178.362 176.000 0.143 0.000 0.984 206 Q CA 1.353 57.200 55.803 0.074 0.000 0.846 206 Q CB -0.185 28.578 28.738 0.043 0.000 0.902 206 Q HN 0.344 nan 8.270 nan 0.000 0.421 207 L N 0.454 121.797 121.223 0.199 0.000 2.046 207 L HA -0.223 4.118 4.340 0.001 0.000 0.208 207 L C 2.122 179.167 176.870 0.293 0.000 1.077 207 L CA 1.328 56.360 54.840 0.320 0.000 0.747 207 L CB -0.317 41.880 42.059 0.231 0.000 0.896 207 L HN 0.274 nan 8.230 nan 0.000 0.432 208 D N -0.307 120.197 120.400 0.173 0.000 2.144 208 D HA -0.177 4.463 4.640 0.001 0.000 0.199 208 D C 2.098 178.469 176.300 0.117 0.000 0.984 208 D CA 1.298 55.378 54.000 0.133 0.000 0.834 208 D CB 0.191 41.049 40.800 0.097 0.000 0.955 208 D HN 0.281 nan 8.370 nan 0.000 0.465 209 A N 0.189 123.066 122.820 0.095 0.000 1.872 209 A HA -0.118 4.202 4.320 0.001 0.000 0.214 209 A C 2.169 179.764 177.584 0.019 0.000 1.187 209 A CA 1.568 53.634 52.037 0.049 0.000 0.614 209 A CB -0.731 18.287 19.000 0.030 0.000 0.826 209 A HN 0.373 nan 8.150 nan 0.000 0.442 210 E N -1.405 118.803 120.200 0.012 0.000 2.106 210 E HA -0.115 4.235 4.350 0.001 0.000 0.192 210 E C 0.584 176.954 176.600 -0.383 0.000 0.984 210 E CA 0.979 57.269 56.400 -0.184 0.000 0.806 210 E CB -0.098 29.473 29.700 -0.216 0.000 0.750 210 E HN 0.613 nan 8.360 nan 0.000 0.458 211 F N -0.759 119.210 119.950 0.031 0.000 2.647 211 F HA 0.232 4.760 4.527 0.001 0.000 0.300 211 F C 0.323 176.115 175.800 -0.013 0.000 1.106 211 F CA -0.348 57.653 58.000 0.002 0.000 1.313 211 F CB 0.314 39.303 39.000 -0.018 0.000 1.007 211 F HN 0.036 nan 8.300 nan 0.000 0.536 212 C N 0.670 120.036 119.300 0.109 0.000 4.356 212 C HA -0.082 4.379 4.460 0.001 0.000 0.296 212 C C 1.886 176.916 174.990 0.066 0.000 1.424 212 C CA 0.062 59.120 59.018 0.066 0.000 2.000 212 C CB -2.291 25.474 27.740 0.043 0.000 1.262 212 C HN 1.085 nan 8.230 nan 0.000 0.789 213 G N -0.468 108.378 108.800 0.077 0.000 2.179 213 G HA2 -0.390 3.570 3.960 0.001 0.000 0.260 213 G HA3 -0.390 3.570 3.960 0.001 0.000 0.260 213 G C 0.896 175.751 174.900 -0.075 0.000 0.977 213 G CA 1.010 46.131 45.100 0.035 0.000 0.641 213 G HN 0.777 nan 8.290 nan 0.000 0.533 214 R N 0.090 120.557 120.500 -0.054 0.000 2.096 214 R HA 0.158 4.498 4.340 0.001 0.000 0.235 214 R C 1.128 177.192 176.300 -0.393 0.000 1.127 214 R CA 0.882 56.880 56.100 -0.170 0.000 0.968 214 R CB -0.177 30.105 30.300 -0.030 0.000 0.861 214 R HN 0.490 nan 8.270 nan 0.000 0.440 215 I N 1.901 122.302 120.570 -0.283 0.000 2.337 215 I HA 0.060 4.230 4.170 0.001 0.000 0.291 215 I C -0.301 175.652 176.117 -0.272 0.000 1.046 215 I CA -0.309 60.784 61.300 -0.346 0.000 1.324 215 I CB 1.013 38.758 38.000 -0.423 0.000 1.409 215 I HN 0.215 nan 8.210 nan 0.000 0.494 216 H N 3.398 122.450 119.070 -0.029 0.000 2.629 216 H HA 0.331 4.887 4.556 0.001 0.000 0.357 216 H C 0.252 175.585 175.328 0.008 0.000 1.121 216 H CA -0.190 55.858 56.048 0.000 0.000 1.406 216 H CB 0.844 30.605 29.762 -0.002 0.000 1.456 216 H HN 0.558 nan 8.280 nan 0.000 0.579 217 T N 1.143 115.793 114.554 0.159 0.000 2.861 217 T HA 0.635 4.985 4.350 0.001 0.000 0.287 217 T C -0.451 174.317 174.700 0.114 0.000 1.003 217 T CA -1.328 60.839 62.100 0.111 0.000 0.977 217 T CB 1.651 70.581 68.868 0.103 0.000 0.996 217 T HN 0.417 nan 8.240 nan 0.000 0.448 218 R N 1.841 122.401 120.500 0.100 0.000 2.574 218 R HA 0.285 4.625 4.340 0.001 0.000 0.288 218 R C -1.250 175.126 176.300 0.127 0.000 1.004 218 R CA -0.860 55.307 56.100 0.112 0.000 0.895 218 R CB 1.562 31.912 30.300 0.083 0.000 1.191 218 R HN 0.897 nan 8.270 nan 0.000 0.444 219 Y N 1.364 121.693 120.300 0.048 0.000 2.717 219 Y HA -0.074 4.476 4.550 0.001 0.000 0.330 219 Y C 0.641 176.572 175.900 0.050 0.000 1.217 219 Y CA 0.970 59.097 58.100 0.046 0.000 1.506 219 Y CB 0.698 39.181 38.460 0.040 0.000 1.268 219 Y HN 0.516 nan 8.280 nan 0.000 0.561 220 S N 5.050 120.402 115.700 -0.580 0.000 2.422 220 S HA 0.410 4.881 4.470 0.001 0.000 0.283 220 S C -0.674 173.714 174.600 -0.352 0.000 1.163 220 S CA -0.133 57.857 58.200 -0.351 0.000 1.054 220 S CB -0.609 62.427 63.200 -0.273 0.000 0.967 220 S HN 0.746 nan 8.310 nan 0.000 0.499 221 S N 3.614 119.264 115.700 -0.084 0.000 2.627 221 S HA 0.756 5.227 4.470 0.001 0.000 0.283 221 S C 0.982 175.618 174.600 0.060 0.000 1.127 221 S CA -0.394 57.821 58.200 0.024 0.000 0.863 221 S CB 1.114 64.400 63.200 0.143 0.000 1.121 221 S HN 0.726 nan 8.310 nan 0.000 0.479 222 A N 0.602 123.470 122.820 0.080 0.000 1.908 222 A HA -0.044 4.277 4.320 0.001 0.000 0.218 222 A C 1.811 179.456 177.584 0.101 0.000 1.181 222 A CA 1.855 53.939 52.037 0.078 0.000 0.627 222 A CB -1.447 17.600 19.000 0.080 0.000 0.818 222 A HN 0.993 nan 8.150 nan 0.000 0.445 223 Y N 0.367 120.676 120.300 0.014 0.000 2.114 223 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 223 Y C 2.543 178.448 175.900 0.008 0.000 1.143 223 Y CA 2.216 60.322 58.100 0.011 0.000 1.135 223 Y CB -0.059 38.413 38.460 0.020 0.000 0.980 223 Y HN 0.285 nan 8.280 nan 0.000 0.499 224 E N 0.467 120.795 120.200 0.213 0.000 2.085 224 E HA -0.249 4.101 4.350 0.001 0.000 0.194 224 E C 2.323 178.928 176.600 0.009 0.000 0.994 224 E CA 1.391 57.853 56.400 0.105 0.000 0.801 224 E CB -0.718 29.059 29.700 0.129 0.000 0.743 224 E HN 0.598 nan 8.360 nan 0.000 0.453 225 L N 0.938 122.168 121.223 0.012 0.000 2.046 225 L HA -0.196 4.144 4.340 0.001 0.000 0.208 225 L C 2.167 179.014 176.870 -0.039 0.000 1.077 225 L CA 1.443 56.278 54.840 -0.009 0.000 0.747 225 L CB -0.062 42.001 42.059 0.006 0.000 0.896 225 L HN 0.077 nan 8.230 nan 0.000 0.432 226 E N -0.376 119.785 120.200 -0.065 0.000 2.058 226 E HA -0.207 4.144 4.350 0.001 0.000 0.194 226 E C 2.019 178.540 176.600 -0.132 0.000 0.997 226 E CA 1.207 57.545 56.400 -0.104 0.000 0.801 226 E CB -0.411 29.199 29.700 -0.150 0.000 0.746 226 E HN 0.692 nan 8.360 nan 0.000 0.450 227 G N 0.845 109.542 108.800 -0.173 0.000 2.421 227 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 227 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 227 G C 1.670 176.515 174.900 -0.092 0.000 1.171 227 G CA 0.900 45.907 45.100 -0.155 0.000 0.775 227 G HN 0.363 nan 8.290 nan 0.000 0.543 228 A N 0.075 122.856 122.820 -0.066 0.000 1.877 228 A HA 0.065 4.386 4.320 0.001 0.000 0.216 228 A C 2.604 180.158 177.584 -0.050 0.000 1.186 228 A CA 1.868 53.877 52.037 -0.045 0.000 0.620 228 A CB -0.723 18.262 19.000 -0.026 0.000 0.822 228 A HN 0.262 nan 8.150 nan 0.000 0.443 229 V N 0.149 120.030 119.914 -0.055 0.000 2.407 229 V HA -0.259 3.861 4.120 0.001 0.000 0.248 229 V C 2.410 178.469 176.094 -0.058 0.000 1.055 229 V CA 2.300 64.562 62.300 -0.064 0.000 1.049 229 V CB -0.632 31.149 31.823 -0.070 0.000 0.662 229 V HN 0.541 nan 8.190 nan 0.000 0.455 230 K N -0.256 120.111 120.400 -0.055 0.000 2.209 230 K HA -0.114 4.207 4.320 0.001 0.000 0.204 230 K C 2.159 178.736 176.600 -0.039 0.000 1.048 230 K CA 1.153 57.415 56.287 -0.042 0.000 0.940 230 K CB -0.143 32.321 32.500 -0.059 0.000 0.729 230 K HN 0.433 nan 8.250 nan 0.000 0.451 231 R N 0.096 120.569 120.500 -0.046 0.000 2.300 231 R HA 0.163 4.503 4.340 0.001 0.000 0.199 231 R C 0.341 176.619 176.300 -0.036 0.000 0.920 231 R CA -0.134 55.942 56.100 -0.039 0.000 1.046 231 R CB 0.446 30.721 30.300 -0.042 0.000 0.984 231 R HN 0.003 nan 8.270 nan 0.000 0.493 232 A N 1.319 124.114 122.820 -0.042 0.000 2.401 232 A HA 0.079 4.400 4.320 0.001 0.000 0.259 232 A C 0.218 177.776 177.584 -0.042 0.000 1.103 232 A CA -0.421 51.590 52.037 -0.044 0.000 0.789 232 A CB 0.451 19.418 19.000 -0.056 0.000 1.035 232 A HN 0.068 nan 8.150 nan 0.000 0.491 233 D N 0.326 120.704 120.400 -0.037 0.000 2.213 233 D HA 0.045 4.685 4.640 0.001 0.000 0.205 233 D C -0.020 176.254 176.300 -0.042 0.000 0.961 233 D CA 1.146 55.126 54.000 -0.034 0.000 0.853 233 D CB 0.167 40.951 40.800 -0.027 0.000 0.967 233 D HN 0.348 nan 8.370 nan 0.000 0.496 234 L N 0.801 121.995 121.223 -0.049 0.000 2.436 234 L HA 0.353 4.694 4.340 0.001 0.000 0.268 234 L C -1.408 175.422 176.870 -0.067 0.000 0.974 234 L CA -0.785 54.020 54.840 -0.057 0.000 0.826 234 L CB 2.346 44.379 42.059 -0.043 0.000 1.291 234 L HN -0.348 nan 8.230 nan 0.000 0.406 235 V N 6.280 126.137 119.914 -0.095 0.000 2.448 235 V HA 0.540 4.660 4.120 0.001 0.000 0.295 235 V C -0.136 175.966 176.094 0.014 0.000 1.025 235 V CA -0.405 61.847 62.300 -0.080 0.000 0.859 235 V CB 1.670 33.367 31.823 -0.211 0.000 0.988 235 V HN 0.617 nan 8.190 nan 0.000 0.431 236 I N 3.812 124.418 120.570 0.059 0.000 2.382 236 I HA 0.525 4.696 4.170 0.001 0.000 0.286 236 I C 0.799 176.986 176.117 0.116 0.000 1.002 236 I CA -0.267 61.082 61.300 0.083 0.000 1.135 236 I CB 1.734 39.738 38.000 0.005 0.000 1.288 236 I HN 0.735 nan 8.210 nan 0.000 0.448 237 G N 4.546 113.412 108.800 0.110 0.000 2.350 237 G HA2 0.547 4.508 3.960 0.001 0.000 0.306 237 G HA3 0.547 4.508 3.960 0.001 0.000 0.306 237 G C 0.153 174.973 174.900 -0.133 0.000 1.094 237 G CA -0.235 44.814 45.100 -0.085 0.000 0.953 237 G HN 0.778 nan 8.290 nan 0.000 0.420 238 A N 3.386 126.168 122.820 -0.063 0.000 2.663 238 A HA 0.541 4.862 4.320 0.001 0.000 0.273 238 A C 0.102 177.668 177.584 -0.030 0.000 0.932 238 A CA -0.190 51.821 52.037 -0.045 0.000 1.055 238 A CB 0.473 19.466 19.000 -0.012 0.000 1.206 238 A HN 0.563 nan 8.150 nan 0.000 0.485 239 V N 0.491 120.376 119.914 -0.048 0.000 2.686 239 V HA 0.542 4.662 4.120 0.001 0.000 0.295 239 V C -0.374 175.702 176.094 -0.030 0.000 1.057 239 V CA -0.279 62.002 62.300 -0.031 0.000 1.012 239 V CB 1.510 33.314 31.823 -0.032 0.000 1.006 239 V HN 0.539 nan 8.190 nan 0.000 0.477 240 L N 5.460 126.675 121.223 -0.012 0.000 2.476 240 L HA 0.605 4.946 4.340 0.001 0.000 0.269 240 L C -0.856 176.015 176.870 0.002 0.000 0.965 240 L CA -0.055 54.781 54.840 -0.006 0.000 0.845 240 L CB 2.074 44.136 42.059 0.005 0.000 1.259 240 L HN 0.374 nan 8.230 nan 0.000 0.403 241 V N 6.727 126.642 119.914 0.001 0.000 2.328 241 V HA 0.468 4.588 4.120 0.001 0.000 0.278 241 V C -2.011 174.089 176.094 0.010 0.000 1.021 241 V CA -1.512 60.792 62.300 0.006 0.000 0.838 241 V CB 1.200 33.026 31.823 0.004 0.000 0.999 241 V HN 0.704 nan 8.190 nan 0.000 0.447 242 P HA 0.212 nan 4.420 nan 0.000 0.264 242 P C 0.970 178.279 177.300 0.014 0.000 1.193 242 P CA 1.057 64.168 63.100 0.018 0.000 0.763 242 P CB 0.578 32.290 31.700 0.021 0.000 0.810 243 G N 1.528 110.337 108.800 0.015 0.000 2.148 243 G HA2 -0.021 3.940 3.960 0.001 0.000 0.254 243 G HA3 -0.021 3.940 3.960 0.001 0.000 0.254 243 G C 0.196 175.099 174.900 0.006 0.000 0.981 243 G CA 0.042 45.148 45.100 0.009 0.000 0.670 243 G HN 0.902 nan 8.290 nan 0.000 0.528 244 A N -0.904 121.920 122.820 0.007 0.000 2.556 244 A HA 0.799 5.119 4.320 0.001 0.000 0.294 244 A C 0.042 177.627 177.584 0.002 0.000 1.091 244 A CA -0.509 51.531 52.037 0.004 0.000 0.704 244 A CB 1.142 20.145 19.000 0.004 0.000 1.300 244 A HN 0.264 nan 8.150 nan 0.000 0.406 245 K N 0.693 121.092 120.400 -0.001 0.000 2.219 245 K HA 0.442 4.762 4.320 0.001 0.000 0.258 245 K C 0.501 177.096 176.600 -0.009 0.000 1.008 245 K CA 0.228 56.511 56.287 -0.006 0.000 0.928 245 K CB 0.854 33.350 32.500 -0.005 0.000 0.983 245 K HN 0.872 nan 8.250 nan 0.000 0.484 246 A N 4.209 127.017 122.820 -0.020 0.000 2.548 246 A HA 0.112 4.432 4.320 0.001 0.000 0.247 246 A C -1.945 175.632 177.584 -0.011 0.000 1.067 246 A CA -0.888 51.133 52.037 -0.027 0.000 0.757 246 A CB -0.579 18.387 19.000 -0.056 0.000 0.996 246 A HN 0.401 nan 8.150 nan 0.000 0.504 247 P HA 0.148 nan 4.420 nan 0.000 0.271 247 P C -0.873 176.444 177.300 0.027 0.000 1.218 247 P CA -0.260 62.848 63.100 0.014 0.000 0.780 247 P CB 0.616 32.324 31.700 0.014 0.000 0.901 248 K N 3.447 123.876 120.400 0.049 0.000 2.171 248 K HA 0.199 4.519 4.320 0.001 0.000 0.274 248 K C 1.012 177.671 176.600 0.100 0.000 1.110 248 K CA -0.202 56.136 56.287 0.086 0.000 0.952 248 K CB -0.106 32.450 32.500 0.093 0.000 1.309 248 K HN 0.503 nan 8.250 nan 0.000 0.414 249 L N 0.857 122.151 121.223 0.117 0.000 2.446 249 L HA 0.054 4.395 4.340 0.001 0.000 0.219 249 L C 0.432 177.380 176.870 0.130 0.000 1.116 249 L CA 0.328 55.232 54.840 0.107 0.000 0.844 249 L CB 0.406 42.520 42.059 0.091 0.000 0.970 249 L HN 0.073 nan 8.230 nan 0.000 0.457 250 V N 0.417 120.449 119.914 0.197 0.000 2.349 250 V HA 0.196 4.317 4.120 0.001 0.000 0.284 250 V C 0.266 176.460 176.094 0.167 0.000 1.014 250 V CA -0.686 61.704 62.300 0.151 0.000 0.826 250 V CB 1.366 33.239 31.823 0.083 0.000 1.009 250 V HN 0.250 nan 8.190 nan 0.000 0.431 251 S N 3.560 119.334 115.700 0.123 0.000 2.603 251 S HA 0.234 4.704 4.470 0.001 0.000 0.268 251 S C 1.020 175.708 174.600 0.147 0.000 1.317 251 S CA -0.508 57.770 58.200 0.129 0.000 1.012 251 S CB 0.875 64.134 63.200 0.098 0.000 0.926 251 S HN 0.586 nan 8.310 nan 0.000 0.539 252 N N 1.512 120.306 118.700 0.157 0.000 2.205 252 N HA -0.109 4.631 4.740 0.001 0.000 0.186 252 N C 1.836 177.456 175.510 0.183 0.000 1.015 252 N CA 1.383 54.552 53.050 0.199 0.000 0.862 252 N CB -0.794 37.796 38.487 0.172 0.000 0.986 252 N HN 0.717 nan 8.380 nan 0.000 0.429 253 S N 0.374 116.138 115.700 0.107 0.000 2.368 253 S HA -0.049 4.421 4.470 0.001 0.000 0.225 253 S C 1.823 176.470 174.600 0.078 0.000 1.030 253 S CA 0.528 58.754 58.200 0.042 0.000 0.999 253 S CB -0.269 62.976 63.200 0.076 0.000 0.844 253 S HN 0.230 nan 8.310 nan 0.000 0.459 254 L N 1.865 123.158 121.223 0.116 0.000 2.017 254 L HA 0.020 4.360 4.340 0.001 0.000 0.208 254 L C 2.303 179.223 176.870 0.084 0.000 1.073 254 L CA 1.700 56.615 54.840 0.126 0.000 0.745 254 L CB -0.996 41.102 42.059 0.066 0.000 0.894 254 L HN 0.219 nan 8.230 nan 0.000 0.432 255 V N 0.314 120.277 119.914 0.081 0.000 2.392 255 V HA -0.325 3.795 4.120 0.001 0.000 0.249 255 V C 2.819 178.915 176.094 0.004 0.000 1.059 255 V CA 1.576 63.936 62.300 0.100 0.000 1.051 255 V CB -1.420 30.548 31.823 0.240 0.000 0.658 255 V HN 0.637 nan 8.190 nan 0.000 0.455 256 A N -0.845 121.839 122.820 -0.227 0.000 2.024 256 A HA -0.251 4.070 4.320 0.001 0.000 0.220 256 A C 1.843 179.178 177.584 -0.415 0.000 1.164 256 A CA 1.958 53.650 52.037 -0.575 0.000 0.643 256 A CB -0.728 17.743 19.000 -0.881 0.000 0.806 256 A HN 0.747 nan 8.150 nan 0.000 0.451 257 H N -1.614 117.385 119.070 -0.118 0.000 2.539 257 H HA 0.342 4.898 4.556 0.001 0.000 0.269 257 H C 0.582 175.873 175.328 -0.062 0.000 0.980 257 H CA -0.251 55.747 56.048 -0.083 0.000 1.152 257 H CB -0.025 29.692 29.762 -0.076 0.000 1.407 257 H HN 0.420 nan 8.280 nan 0.000 0.564 258 M N 0.685 120.301 119.600 0.026 0.000 2.197 258 M HA 0.152 4.632 4.480 0.001 0.000 0.305 258 M C 0.269 176.569 176.300 -0.001 0.000 1.162 258 M CA -0.249 55.056 55.300 0.009 0.000 1.099 258 M CB 0.921 33.519 32.600 -0.003 0.000 1.430 258 M HN 0.050 nan 8.290 nan 0.000 0.481 259 K N 1.397 121.793 120.400 -0.007 0.000 2.448 259 K HA 0.158 4.479 4.320 0.001 0.000 0.278 259 K C -2.399 174.199 176.600 -0.003 0.000 1.009 259 K CA -1.319 54.963 56.287 -0.007 0.000 0.995 259 K CB -0.465 32.028 32.500 -0.012 0.000 0.917 259 K HN 0.228 nan 8.250 nan 0.000 0.481 260 P HA -0.073 nan 4.420 nan 0.000 0.264 260 P C 0.616 177.919 177.300 0.005 0.000 1.193 260 P CA 0.811 63.914 63.100 0.004 0.000 0.763 260 P CB 0.567 32.268 31.700 0.001 0.000 0.810 261 G N 1.847 110.654 108.800 0.012 0.000 2.176 261 G HA2 -0.196 3.764 3.960 0.001 0.000 0.253 261 G HA3 -0.196 3.764 3.960 0.001 0.000 0.253 261 G C 0.482 175.387 174.900 0.009 0.000 0.979 261 G CA -0.029 45.079 45.100 0.013 0.000 0.641 261 G HN 0.847 nan 8.290 nan 0.000 0.530 262 A N -0.465 122.357 122.820 0.002 0.000 2.483 262 A HA 0.584 4.904 4.320 0.001 0.000 0.238 262 A C 0.527 178.102 177.584 -0.014 0.000 1.070 262 A CA 0.858 52.886 52.037 -0.014 0.000 0.770 262 A CB 0.747 19.730 19.000 -0.029 0.000 1.008 262 A HN 1.233 nan 8.150 nan 0.000 0.497 263 V N 2.739 122.631 119.914 -0.036 0.000 2.495 263 V HA 0.483 4.604 4.120 0.001 0.000 0.298 263 V C -0.664 175.353 176.094 -0.129 0.000 1.031 263 V CA -0.346 61.928 62.300 -0.043 0.000 0.871 263 V CB 1.277 33.100 31.823 0.001 0.000 0.988 263 V HN 0.684 nan 8.190 nan 0.000 0.432 264 L N 5.268 126.358 121.223 -0.221 0.000 2.376 264 L HA 0.610 4.950 4.340 0.001 0.000 0.275 264 L C -0.442 176.362 176.870 -0.110 0.000 0.987 264 L CA -0.257 54.358 54.840 -0.375 0.000 0.828 264 L CB 2.038 43.434 42.059 -1.105 0.000 1.249 264 L HN 0.385 nan 8.230 nan 0.000 0.409 265 V N 1.845 121.809 119.914 0.083 0.000 2.334 265 V HA 0.320 4.440 4.120 0.001 0.000 0.281 265 V C -0.536 175.629 176.094 0.118 0.000 1.016 265 V CA -0.509 61.860 62.300 0.114 0.000 0.832 265 V CB 1.550 33.361 31.823 -0.019 0.000 0.999 265 V HN 0.600 nan 8.190 nan 0.000 0.439 266 D N 4.469 124.871 120.400 0.003 0.000 2.479 266 D HA 0.354 4.995 4.640 0.001 0.000 0.218 266 D C 1.054 177.244 176.300 -0.183 0.000 1.131 266 D CA -0.124 53.648 54.000 -0.381 0.000 0.916 266 D CB 1.007 41.477 40.800 -0.550 0.000 1.022 266 D HN 0.472 nan 8.370 nan 0.000 0.515 267 I N 1.723 122.205 120.570 -0.146 0.000 2.394 267 I HA -0.188 3.983 4.170 0.001 0.000 0.251 267 I C 2.078 178.128 176.117 -0.110 0.000 1.136 267 I CA 0.622 61.875 61.300 -0.077 0.000 1.425 267 I CB 0.000 37.971 38.000 -0.048 0.000 1.079 267 I HN 0.334 nan 8.210 nan 0.000 0.425 268 A N 0.480 123.196 122.820 -0.173 0.000 2.261 268 A HA -0.024 4.297 4.320 0.001 0.000 0.208 268 A C 2.014 179.512 177.584 -0.143 0.000 1.223 268 A CA 0.293 52.240 52.037 -0.149 0.000 0.833 268 A CB -0.711 18.191 19.000 -0.163 0.000 0.830 268 A HN 0.376 nan 8.150 nan 0.000 0.483 269 I N 1.159 121.645 120.570 -0.140 0.000 2.423 269 I HA -0.233 3.938 4.170 0.001 0.000 0.254 269 I C 1.849 177.910 176.117 -0.093 0.000 1.151 269 I CA 1.941 63.181 61.300 -0.100 0.000 1.421 269 I CB -0.213 37.745 38.000 -0.071 0.000 1.079 269 I HN 0.544 nan 8.210 nan 0.000 0.431 270 D N -0.605 119.731 120.400 -0.107 0.000 2.350 270 D HA -0.198 4.443 4.640 0.001 0.000 0.216 270 D C 1.331 177.559 176.300 -0.121 0.000 0.968 270 D CA 1.003 54.922 54.000 -0.134 0.000 0.894 270 D CB -0.275 40.425 40.800 -0.166 0.000 0.909 270 D HN 0.434 nan 8.370 nan 0.000 0.520 271 Q N -0.823 118.924 119.800 -0.088 0.000 2.093 271 Q HA 0.340 4.681 4.340 0.001 0.000 0.217 271 Q C 0.471 176.442 176.000 -0.049 0.000 0.785 271 Q CA 0.262 56.028 55.803 -0.062 0.000 1.038 271 Q CB 1.757 30.466 28.738 -0.047 0.000 1.190 271 Q HN 0.414 nan 8.270 nan 0.000 0.468 272 G N -0.291 108.478 108.800 -0.051 0.000 5.153 272 G HA2 0.423 4.384 3.960 0.001 0.000 0.213 272 G HA3 0.423 4.384 3.960 0.001 0.000 0.213 272 G C -0.028 174.848 174.900 -0.039 0.000 1.576 272 G CA 0.185 45.257 45.100 -0.047 0.000 0.640 272 G HN 0.326 nan 8.290 nan 0.000 0.237 273 G N -1.036 107.717 108.800 -0.078 0.000 3.069 273 G HA2 0.218 4.179 3.960 0.001 0.000 0.686 273 G HA3 0.218 4.179 3.960 0.001 0.000 0.686 273 G C 0.755 175.577 174.900 -0.130 0.000 1.161 273 G CA -0.092 44.933 45.100 -0.125 0.000 0.804 273 G HN 1.718 nan 8.290 nan 0.000 0.608 274 C N 0.886 120.020 119.300 -0.277 0.000 2.791 274 C HA 0.691 5.152 4.460 0.001 0.000 0.270 274 C C 0.923 175.924 174.990 0.019 0.000 1.257 274 C CA -0.959 57.964 59.018 -0.158 0.000 1.699 274 C CB -1.851 25.791 27.740 -0.164 0.000 1.904 274 C HN 0.507 nan 8.230 nan 0.000 0.603 275 F N 1.371 121.352 119.950 0.052 0.000 2.443 275 F HA 0.350 4.878 4.527 0.001 0.000 0.335 275 F C 1.671 177.579 175.800 0.180 0.000 1.104 275 F CA -0.775 57.292 58.000 0.112 0.000 1.013 275 F CB 0.961 40.027 39.000 0.110 0.000 1.136 275 F HN 0.122 nan 8.300 nan 0.000 0.470 276 E N 2.448 122.865 120.200 0.362 0.000 2.130 276 E HA -0.171 4.179 4.350 0.001 0.000 0.196 276 E C 2.040 178.793 176.600 0.255 0.000 0.998 276 E CA 1.425 57.969 56.400 0.241 0.000 0.806 276 E CB -0.105 29.701 29.700 0.176 0.000 0.738 276 E HN 0.948 nan 8.360 nan 0.000 0.459 277 G N 0.070 109.091 108.800 0.367 0.000 2.920 277 G HA2 -0.027 3.933 3.960 0.001 0.000 0.208 277 G HA3 -0.027 3.933 3.960 0.001 0.000 0.208 277 G C 0.363 175.499 174.900 0.394 0.000 1.159 277 G CA -0.086 45.135 45.100 0.201 0.000 0.784 277 G HN 0.062 nan 8.290 nan 0.000 0.535 278 S N 0.390 116.441 115.700 0.585 0.000 2.549 278 S HA 0.493 4.963 4.470 0.001 0.000 0.283 278 S C 0.322 175.110 174.600 0.312 0.000 1.320 278 S CA -0.230 58.309 58.200 0.564 0.000 1.058 278 S CB 0.740 64.147 63.200 0.345 0.000 0.882 278 S HN 0.738 nan 8.310 nan 0.000 0.498 279 R N 1.541 122.228 120.500 0.312 0.000 2.739 279 R HA 0.577 4.917 4.340 0.001 0.000 0.271 279 R C -3.595 172.742 176.300 0.062 0.000 1.010 279 R CA -2.347 53.788 56.100 0.058 0.000 0.897 279 R CB 0.124 30.335 30.300 -0.148 0.000 1.236 279 R HN 0.209 nan 8.270 nan 0.000 0.466 280 P HA 0.026 nan 4.420 nan 0.000 0.267 280 P C -0.510 176.766 177.300 -0.041 0.000 1.209 280 P CA 0.158 63.238 63.100 -0.033 0.000 0.763 280 P CB 0.877 32.541 31.700 -0.060 0.000 0.816 281 T N -0.195 114.336 114.554 -0.039 0.000 2.938 281 T HA 0.782 5.133 4.350 0.001 0.000 0.285 281 T C -0.077 174.517 174.700 -0.177 0.000 1.028 281 T CA -0.623 61.439 62.100 -0.063 0.000 1.005 281 T CB 1.346 70.201 68.868 -0.021 0.000 1.157 281 T HN 0.407 nan 8.240 nan 0.000 0.550 282 T N -1.573 112.890 114.554 -0.151 0.000 2.916 282 T HA 0.448 4.799 4.350 0.001 0.000 0.292 282 T C 0.316 174.907 174.700 -0.182 0.000 1.055 282 T CA -0.880 61.125 62.100 -0.159 0.000 1.009 282 T CB 1.023 69.886 68.868 -0.007 0.000 1.118 282 T HN 0.579 nan 8.240 nan 0.000 0.497 283 Y N 0.285 120.573 120.300 -0.020 0.000 2.333 283 Y HA -0.089 4.462 4.550 0.001 0.000 0.290 283 Y C 2.184 178.065 175.900 -0.032 0.000 1.144 283 Y CA 1.205 59.301 58.100 -0.006 0.000 1.228 283 Y CB -0.261 38.215 38.460 0.026 0.000 0.985 283 Y HN 0.684 nan 8.280 nan 0.000 0.542 284 D N -1.518 118.921 120.400 0.065 0.000 2.097 284 D HA -0.127 4.514 4.640 0.001 0.000 0.195 284 D C 0.362 176.417 176.300 -0.409 0.000 0.989 284 D CA 1.441 55.349 54.000 -0.154 0.000 0.827 284 D CB -0.022 40.697 40.800 -0.135 0.000 0.966 284 D HN 0.287 nan 8.370 nan 0.000 0.456 285 H N -1.337 117.764 119.070 0.052 0.000 2.448 285 H HA 0.176 4.733 4.556 0.001 0.000 0.237 285 H C -1.832 173.495 175.328 -0.001 0.000 1.391 285 H CA -1.168 54.908 56.048 0.046 0.000 1.477 285 H CB 1.563 31.348 29.762 0.038 0.000 1.520 285 H HN 0.155 nan 8.280 nan 0.000 0.502 286 P HA -0.064 nan 4.420 nan 0.000 0.231 286 P C 0.653 177.831 177.300 -0.204 0.000 1.168 286 P CA 0.675 63.650 63.100 -0.209 0.000 0.779 286 P CB 0.593 32.182 31.700 -0.186 0.000 0.844 287 T N -1.787 112.767 114.554 -0.000 0.000 2.916 287 T HA 0.680 5.031 4.350 0.001 0.000 0.292 287 T C -0.633 174.175 174.700 0.181 0.000 1.055 287 T CA -0.822 61.283 62.100 0.009 0.000 1.009 287 T CB 1.851 70.687 68.868 -0.053 0.000 1.118 287 T HN 0.074 nan 8.240 nan 0.000 0.497 288 F N -1.232 118.747 119.950 0.049 0.000 2.668 288 F HA 0.848 5.376 4.527 0.001 0.000 0.309 288 F C -0.735 175.061 175.800 -0.006 0.000 1.117 288 F CA -1.845 56.159 58.000 0.006 0.000 0.951 288 F CB 0.864 39.841 39.000 -0.039 0.000 1.323 288 F HN 0.866 nan 8.300 nan 0.000 0.451 289 A N 1.692 124.582 122.820 0.117 0.000 2.366 289 A HA 0.607 4.927 4.320 0.001 0.000 0.272 289 A C -0.690 176.827 177.584 -0.112 0.000 1.135 289 A CA -0.211 51.814 52.037 -0.021 0.000 0.804 289 A CB 0.686 19.690 19.000 0.006 0.000 1.064 289 A HN 1.797 nan 8.150 nan 0.000 0.499 290 V N 5.052 124.786 119.914 -0.299 0.000 2.444 290 V HA 0.592 4.713 4.120 0.001 0.000 0.294 290 V C 0.509 176.477 176.094 -0.210 0.000 1.022 290 V CA -0.268 61.785 62.300 -0.412 0.000 0.850 290 V CB 0.083 31.435 31.823 -0.784 0.000 0.992 290 V HN 1.140 nan 8.190 nan 0.000 0.426 291 H N 3.307 122.319 119.070 -0.097 0.000 1.452 291 H HA -0.225 4.332 4.556 0.001 0.000 0.090 291 H C 0.428 175.730 175.328 -0.044 0.000 0.968 291 H CA 1.698 57.708 56.048 -0.064 0.000 1.901 291 H CB -0.930 28.791 29.762 -0.067 0.000 2.257 291 H HN 0.868 nan 8.280 nan 0.000 0.961 292 D N 1.745 122.214 120.400 0.116 0.000 2.460 292 D HA 0.187 4.827 4.640 0.001 0.000 0.229 292 D C -0.288 176.038 176.300 0.045 0.000 1.170 292 D CA 0.427 54.458 54.000 0.052 0.000 0.827 292 D CB 0.058 40.877 40.800 0.032 0.000 0.973 292 D HN 0.203 nan 8.370 nan 0.000 0.496 293 T N -0.161 114.427 114.554 0.056 0.000 2.932 293 T HA 0.495 4.845 4.350 0.001 0.000 0.289 293 T C -0.344 174.398 174.700 0.070 0.000 1.039 293 T CA -0.536 61.608 62.100 0.074 0.000 1.024 293 T CB 1.687 70.636 68.868 0.135 0.000 1.090 293 T HN -0.050 nan 8.240 nan 0.000 0.496 294 L N 3.020 124.292 121.223 0.083 0.000 2.287 294 L HA 0.524 4.864 4.340 0.001 0.000 0.287 294 L C -1.083 175.852 176.870 0.108 0.000 1.022 294 L CA -0.718 54.155 54.840 0.056 0.000 0.814 294 L CB 0.827 42.912 42.059 0.043 0.000 1.217 294 L HN 0.523 nan 8.230 nan 0.000 0.420 295 F N 2.864 122.560 119.950 -0.422 0.000 2.404 295 F HA 0.311 4.839 4.527 0.001 0.000 0.339 295 F C -0.154 175.439 175.800 -0.345 0.000 1.105 295 F CA -0.657 57.065 58.000 -0.464 0.000 1.087 295 F CB 1.108 39.545 39.000 -0.939 0.000 1.143 295 F HN 0.232 nan 8.300 nan 0.000 0.491 296 Y N 2.814 123.024 120.300 -0.150 0.000 2.326 296 Y HA 0.494 5.044 4.550 0.001 0.000 0.331 296 Y C -0.970 174.907 175.900 -0.037 0.000 0.962 296 Y CA -0.843 57.184 58.100 -0.121 0.000 1.167 296 Y CB 1.102 39.463 38.460 -0.164 0.000 1.148 296 Y HN 0.570 nan 8.280 nan 0.000 0.463 297 C N 7.386 126.602 119.300 -0.140 0.000 3.445 297 C HA 0.389 4.850 4.460 0.001 0.000 0.213 297 C C -0.344 174.535 174.990 -0.185 0.000 1.319 297 C CA -1.102 57.896 59.018 -0.034 0.000 1.402 297 C CB -1.000 26.830 27.740 0.150 0.000 1.819 297 C HN 0.687 nan 8.230 nan 0.000 0.491 298 V N 1.542 121.283 119.914 -0.288 0.000 2.439 298 V HA 0.786 4.907 4.120 0.001 0.000 0.282 298 V C 0.772 176.774 176.094 -0.154 0.000 1.039 298 V CA 0.386 62.495 62.300 -0.319 0.000 0.913 298 V CB 1.470 32.923 31.823 -0.617 0.000 0.983 298 V HN 0.668 nan 8.190 nan 0.000 0.460 299 A N 4.607 127.335 122.820 -0.153 0.000 2.123 299 A HA 0.231 4.552 4.320 0.001 0.000 0.214 299 A C 0.982 178.514 177.584 -0.087 0.000 1.152 299 A CA 0.581 52.552 52.037 -0.111 0.000 0.728 299 A CB -0.321 18.611 19.000 -0.112 0.000 0.814 299 A HN 0.882 nan 8.150 nan 0.000 0.464 300 N N -0.329 118.337 118.700 -0.056 0.000 2.757 300 N HA 0.288 5.028 4.740 0.001 0.000 0.296 300 N C 0.379 175.976 175.510 0.146 0.000 1.874 300 N CA -0.107 52.960 53.050 0.029 0.000 0.885 300 N CB 0.821 39.347 38.487 0.066 0.000 1.242 300 N HN 0.355 nan 8.380 nan 0.000 0.488 301 M N 0.297 119.970 119.600 0.121 0.000 2.108 301 M HA -0.086 4.394 4.480 0.001 0.000 0.261 301 M C -0.762 175.677 176.300 0.231 0.000 1.066 301 M CA 2.065 57.501 55.300 0.226 0.000 1.107 301 M CB -1.256 31.445 32.600 0.167 0.000 1.356 301 M HN 0.049 nan 8.290 nan 0.000 0.406 302 P HA -0.062 nan 4.420 nan 0.000 0.225 302 P C 0.851 178.233 177.300 0.137 0.000 1.148 302 P CA 1.380 64.555 63.100 0.126 0.000 0.779 302 P CB -0.177 31.580 31.700 0.096 0.000 0.780 303 A N -0.645 122.276 122.820 0.169 0.000 2.070 303 A HA -0.138 4.182 4.320 0.001 0.000 0.220 303 A C 2.243 179.865 177.584 0.063 0.000 1.159 303 A CA 1.604 53.732 52.037 0.151 0.000 0.656 303 A CB -1.386 17.730 19.000 0.194 0.000 0.800 303 A HN 0.118 nan 8.150 nan 0.000 0.453 304 S N -0.749 114.972 115.700 0.036 0.000 2.400 304 S HA -0.080 4.391 4.470 0.001 0.000 0.232 304 S C 1.041 175.613 174.600 -0.047 0.000 1.025 304 S CA 1.448 59.581 58.200 -0.111 0.000 0.993 304 S CB -0.335 62.889 63.200 0.040 0.000 0.808 304 S HN 0.969 nan 8.310 nan 0.000 0.478 305 V N -0.938 118.990 119.914 0.023 0.000 2.454 305 V HA 0.359 4.480 4.120 0.001 0.000 0.255 305 V C -2.092 174.040 176.094 0.062 0.000 1.009 305 V CA -1.647 60.669 62.300 0.027 0.000 1.149 305 V CB 0.716 32.556 31.823 0.030 0.000 1.418 305 V HN 0.036 nan 8.190 nan 0.000 0.567 306 P HA -0.187 nan 4.420 nan 0.000 0.216 306 P C 1.550 178.934 177.300 0.141 0.000 1.150 306 P CA 1.555 64.727 63.100 0.118 0.000 0.837 306 P CB 0.563 32.346 31.700 0.138 0.000 0.786 307 K N 0.126 120.592 120.400 0.110 0.000 2.032 307 K HA -0.102 4.219 4.320 0.001 0.000 0.209 307 K C 2.040 178.733 176.600 0.156 0.000 1.048 307 K CA 2.205 58.571 56.287 0.132 0.000 0.927 307 K CB -1.197 31.321 32.500 0.030 0.000 0.712 307 K HN 0.015 nan 8.250 nan 0.000 0.441 308 T N -0.257 114.350 114.554 0.087 0.000 2.701 308 T HA -0.072 4.279 4.350 0.001 0.000 0.263 308 T C 2.048 176.841 174.700 0.156 0.000 1.040 308 T CA 1.623 63.775 62.100 0.087 0.000 1.147 308 T CB -0.409 68.489 68.868 0.048 0.000 0.865 308 T HN 0.187 nan 8.240 nan 0.000 0.426 309 S N 0.889 116.675 115.700 0.142 0.000 2.368 309 S HA -0.106 4.365 4.470 0.001 0.000 0.224 309 S C 2.421 177.111 174.600 0.150 0.000 1.029 309 S CA 1.339 59.623 58.200 0.139 0.000 0.988 309 S CB -0.666 62.611 63.200 0.128 0.000 0.838 309 S HN 0.516 nan 8.310 nan 0.000 0.462 310 T N 0.983 115.637 114.554 0.166 0.000 2.635 310 T HA -0.141 4.209 4.350 0.001 0.000 0.267 310 T C 1.488 176.217 174.700 0.048 0.000 1.040 310 T CA 1.644 63.806 62.100 0.102 0.000 1.156 310 T CB -0.494 68.429 68.868 0.092 0.000 0.863 310 T HN 0.465 nan 8.240 nan 0.000 0.430 311 Y N 1.147 121.472 120.300 0.043 0.000 2.200 311 Y HA -0.001 4.549 4.550 0.001 0.000 0.290 311 Y C 2.744 178.659 175.900 0.026 0.000 1.137 311 Y CA 0.748 58.867 58.100 0.031 0.000 1.163 311 Y CB -0.606 37.869 38.460 0.024 0.000 0.988 311 Y HN 0.191 nan 8.280 nan 0.000 0.518 312 A N -0.045 122.890 122.820 0.192 0.000 1.892 312 A HA -0.240 4.080 4.320 0.001 0.000 0.218 312 A C 2.156 179.779 177.584 0.064 0.000 1.188 312 A CA 2.018 54.124 52.037 0.116 0.000 0.631 312 A CB -1.091 17.974 19.000 0.109 0.000 0.822 312 A HN 0.443 nan 8.150 nan 0.000 0.447 313 L N 0.173 121.425 121.223 0.048 0.000 2.023 313 L HA -0.092 4.248 4.340 0.001 0.000 0.205 313 L C 2.771 179.568 176.870 -0.122 0.000 1.073 313 L CA 3.026 57.850 54.840 -0.026 0.000 0.745 313 L CB -1.021 41.045 42.059 0.012 0.000 0.900 313 L HN 0.556 nan 8.230 nan 0.000 0.435 314 T N -3.429 111.065 114.554 -0.100 0.000 2.995 314 T HA -0.083 4.267 4.350 0.001 0.000 0.269 314 T C 1.730 176.386 174.700 -0.074 0.000 1.091 314 T CA 1.075 63.100 62.100 -0.126 0.000 1.128 314 T CB -0.632 68.159 68.868 -0.128 0.000 0.891 314 T HN 0.305 nan 8.240 nan 0.000 0.492 315 N N 2.215 120.900 118.700 -0.025 0.000 2.244 315 N HA 0.117 4.857 4.740 0.001 0.000 0.183 315 N C 2.136 177.650 175.510 0.005 0.000 1.016 315 N CA 1.391 54.447 53.050 0.011 0.000 0.866 315 N CB -0.688 37.831 38.487 0.054 0.000 0.980 315 N HN 0.640 nan 8.380 nan 0.000 0.430 316 A N 0.284 123.098 122.820 -0.010 0.000 1.897 316 A HA -0.082 4.239 4.320 0.001 0.000 0.215 316 A C 2.291 179.901 177.584 0.043 0.000 1.181 316 A CA 1.965 54.009 52.037 0.012 0.000 0.620 316 A CB -0.953 18.039 19.000 -0.013 0.000 0.821 316 A HN 0.469 nan 8.150 nan 0.000 0.443 317 T N -3.209 111.294 114.554 -0.084 0.000 3.043 317 T HA -0.009 4.342 4.350 0.001 0.000 0.263 317 T C 1.849 176.619 174.700 0.118 0.000 1.094 317 T CA 1.160 63.227 62.100 -0.055 0.000 1.127 317 T CB -0.378 68.213 68.868 -0.460 0.000 0.905 317 T HN 0.317 nan 8.240 nan 0.000 0.490 318 M N 2.090 121.710 119.600 0.033 0.000 2.073 318 M HA -0.052 4.429 4.480 0.001 0.000 0.258 318 M C -0.818 175.494 176.300 0.021 0.000 1.070 318 M CA 2.146 57.462 55.300 0.027 0.000 1.103 318 M CB -0.818 31.782 32.600 0.000 0.000 1.321 318 M HN 0.192 nan 8.290 nan 0.000 0.405 319 P HA -0.164 nan 4.420 nan 0.000 0.217 319 P C 0.922 178.110 177.300 -0.188 0.000 1.150 319 P CA 1.666 64.672 63.100 -0.157 0.000 0.832 319 P CB -0.451 31.078 31.700 -0.286 0.000 0.787 320 Y N -0.091 120.259 120.300 0.084 0.000 2.181 320 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 320 Y C 2.674 178.631 175.900 0.095 0.000 1.146 320 Y CA 0.757 58.926 58.100 0.115 0.000 1.164 320 Y CB -1.512 37.112 38.460 0.274 0.000 0.982 320 Y HN -0.272 nan 8.280 nan 0.000 0.515 321 V N 0.416 120.523 119.914 0.322 0.000 2.287 321 V HA -0.317 3.803 4.120 0.001 0.000 0.248 321 V C 2.249 178.353 176.094 0.017 0.000 1.053 321 V CA 1.843 64.259 62.300 0.194 0.000 1.027 321 V CB -0.822 31.102 31.823 0.169 0.000 0.646 321 V HN 0.407 nan 8.190 nan 0.000 0.447 322 L N -0.442 120.779 121.223 -0.003 0.000 2.083 322 L HA -0.153 4.187 4.340 0.001 0.000 0.209 322 L C 2.726 179.547 176.870 -0.081 0.000 1.083 322 L CA 1.329 56.136 54.840 -0.056 0.000 0.752 322 L CB -0.682 41.362 42.059 -0.027 0.000 0.899 322 L HN 0.325 nan 8.230 nan 0.000 0.433 323 E N 0.296 120.478 120.200 -0.029 0.000 2.072 323 E HA -0.150 4.201 4.350 0.001 0.000 0.191 323 E C 2.381 178.973 176.600 -0.014 0.000 0.985 323 E CA 1.052 57.465 56.400 0.021 0.000 0.801 323 E CB -0.305 29.438 29.700 0.073 0.000 0.750 323 E HN 0.475 nan 8.360 nan 0.000 0.452 324 L N 0.573 121.772 121.223 -0.039 0.000 2.017 324 L HA -0.173 4.167 4.340 0.001 0.000 0.208 324 L C 2.545 179.351 176.870 -0.108 0.000 1.073 324 L CA 1.337 56.140 54.840 -0.061 0.000 0.745 324 L CB -0.532 41.462 42.059 -0.108 0.000 0.894 324 L HN 0.068 nan 8.230 nan 0.000 0.432 325 A N -0.393 122.300 122.820 -0.213 0.000 1.898 325 A HA -0.219 4.102 4.320 0.001 0.000 0.216 325 A C 1.934 179.341 177.584 -0.294 0.000 1.181 325 A CA 1.969 53.756 52.037 -0.416 0.000 0.620 325 A CB -0.486 17.987 19.000 -0.879 0.000 0.819 325 A HN 0.339 nan 8.150 nan 0.000 0.442 326 D N -1.377 118.861 120.400 -0.270 0.000 2.149 326 D HA -0.059 4.582 4.640 0.001 0.000 0.201 326 D C 1.208 177.240 176.300 -0.446 0.000 0.972 326 D CA 1.170 54.968 54.000 -0.336 0.000 0.835 326 D CB -0.131 40.235 40.800 -0.724 0.000 0.966 326 D HN 0.613 nan 8.370 nan 0.000 0.476 327 H N -1.448 117.623 119.070 0.002 0.000 3.058 327 H HA 0.418 4.975 4.556 0.001 0.000 0.266 327 H C 1.125 176.414 175.328 -0.066 0.000 1.135 327 H CA 0.568 56.597 56.048 -0.030 0.000 1.174 327 H CB 0.871 30.607 29.762 -0.043 0.000 1.581 327 H HN 0.077 nan 8.280 nan 0.000 0.553 328 G N 1.453 110.266 108.800 0.022 0.000 2.787 328 G HA2 -0.248 3.713 3.960 0.001 0.000 0.685 328 G HA3 -0.248 3.713 3.960 0.001 0.000 0.685 328 G C 0.991 175.870 174.900 -0.033 0.000 1.437 328 G CA -0.108 44.983 45.100 -0.015 0.000 0.872 328 G HN 0.439 nan 8.290 nan 0.000 0.566 329 W N 1.555 122.809 121.300 -0.077 0.000 2.381 329 W HA -0.074 4.586 4.660 0.001 0.000 0.301 329 W C 1.941 178.398 176.519 -0.103 0.000 1.205 329 W CA 1.426 58.704 57.345 -0.112 0.000 1.285 329 W CB -0.584 28.793 29.460 -0.139 0.000 1.133 329 W HN 0.796 nan 8.180 nan 0.000 0.521 330 R N 1.527 121.306 120.500 -1.202 0.000 2.062 330 R HA -0.102 4.239 4.340 0.001 0.000 0.231 330 R C 2.691 178.701 176.300 -0.484 0.000 1.136 330 R CA 2.312 57.699 56.100 -1.189 0.000 0.948 330 R CB -0.754 28.754 30.300 -1.321 0.000 0.845 330 R HN 0.144 nan 8.270 nan 0.000 0.430 331 A N 0.623 123.238 122.820 -0.342 0.000 1.933 331 A HA -0.076 4.244 4.320 0.001 0.000 0.218 331 A C 2.315 179.828 177.584 -0.118 0.000 1.175 331 A CA 1.637 53.558 52.037 -0.193 0.000 0.628 331 A CB -0.681 18.233 19.000 -0.144 0.000 0.814 331 A HN 0.555 nan 8.150 nan 0.000 0.444 332 A N -1.104 121.679 122.820 -0.062 0.000 1.898 332 A HA -0.148 4.172 4.320 0.001 0.000 0.216 332 A C 2.286 179.874 177.584 0.007 0.000 1.181 332 A CA 1.661 53.703 52.037 0.008 0.000 0.620 332 A CB -1.167 17.860 19.000 0.045 0.000 0.819 332 A HN 0.587 nan 8.150 nan 0.000 0.442 333 C N -1.492 117.809 119.300 0.002 0.000 2.457 333 C HA 0.027 4.488 4.460 0.001 0.000 0.278 333 C C 2.810 177.802 174.990 0.005 0.000 1.309 333 C CA 0.924 59.964 59.018 0.036 0.000 1.735 333 C CB -1.281 26.525 27.740 0.111 0.000 1.992 333 C HN 0.634 nan 8.230 nan 0.000 0.493 334 R N 0.959 121.430 120.500 -0.048 0.000 2.091 334 R HA -0.116 4.225 4.340 0.001 0.000 0.238 334 R C 2.276 178.553 176.300 -0.038 0.000 1.136 334 R CA 1.819 57.887 56.100 -0.053 0.000 0.959 334 R CB -0.283 29.960 30.300 -0.095 0.000 0.856 334 R HN 0.431 nan 8.270 nan 0.000 0.437 335 S N -0.085 115.588 115.700 -0.045 0.000 2.461 335 S HA -0.010 4.460 4.470 0.001 0.000 0.228 335 S C 0.419 175.017 174.600 -0.004 0.000 1.005 335 S CA 0.387 58.564 58.200 -0.039 0.000 0.942 335 S CB 0.037 63.194 63.200 -0.070 0.000 0.776 335 S HN 0.207 nan 8.310 nan 0.000 0.514 336 N N 0.663 119.377 118.700 0.024 0.000 2.617 336 N HA 0.325 5.065 4.740 0.001 0.000 0.263 336 N C -2.636 172.919 175.510 0.075 0.000 1.074 336 N CA -2.125 50.964 53.050 0.064 0.000 0.841 336 N CB 1.577 40.130 38.487 0.110 0.000 1.221 336 N HN -0.166 nan 8.380 nan 0.000 0.529 337 P HA -0.075 nan 4.420 nan 0.000 0.218 337 P C 0.950 178.293 177.300 0.072 0.000 1.148 337 P CA 1.037 64.172 63.100 0.058 0.000 0.822 337 P CB 0.368 32.096 31.700 0.046 0.000 0.784 338 A N -0.378 122.501 122.820 0.098 0.000 1.877 338 A HA -0.198 4.122 4.320 0.001 0.000 0.216 338 A C 2.138 179.764 177.584 0.069 0.000 1.186 338 A CA 1.613 53.712 52.037 0.104 0.000 0.620 338 A CB -1.686 17.418 19.000 0.173 0.000 0.822 338 A HN 0.164 nan 8.150 nan 0.000 0.443 339 L N -0.122 121.173 121.223 0.119 0.000 2.046 339 L HA -0.086 4.255 4.340 0.001 0.000 0.208 339 L C 2.676 179.561 176.870 0.024 0.000 1.077 339 L CA 2.258 57.126 54.840 0.047 0.000 0.747 339 L CB -0.896 41.255 42.059 0.153 0.000 0.896 339 L HN 0.359 nan 8.230 nan 0.000 0.432 340 A N -0.912 121.940 122.820 0.053 0.000 2.024 340 A HA -0.242 4.079 4.320 0.001 0.000 0.220 340 A C 2.289 179.904 177.584 0.052 0.000 1.164 340 A CA 1.827 53.899 52.037 0.058 0.000 0.643 340 A CB -0.572 18.465 19.000 0.062 0.000 0.806 340 A HN 0.532 nan 8.150 nan 0.000 0.451 341 K N -0.885 119.543 120.400 0.046 0.000 2.362 341 K HA -0.065 4.256 4.320 0.001 0.000 0.200 341 K C 1.754 178.378 176.600 0.039 0.000 1.046 341 K CA 0.760 57.075 56.287 0.047 0.000 0.952 341 K CB -0.216 32.310 32.500 0.043 0.000 0.753 341 K HN 0.487 nan 8.250 nan 0.000 0.466 342 G N 0.802 109.618 108.800 0.027 0.000 2.880 342 G HA2 0.001 3.962 3.960 0.001 0.000 0.209 342 G HA3 0.001 3.962 3.960 0.001 0.000 0.209 342 G C 0.468 175.378 174.900 0.017 0.000 1.157 342 G CA -0.299 44.819 45.100 0.030 0.000 0.779 342 G HN 0.074 nan 8.290 nan 0.000 0.539 343 L N 1.330 122.561 121.223 0.013 0.000 2.578 343 L HA 0.065 4.405 4.340 0.001 0.000 0.279 343 L C 1.236 178.103 176.870 -0.004 0.000 1.227 343 L CA -0.111 54.720 54.840 -0.014 0.000 0.900 343 L CB 1.260 43.325 42.059 0.010 0.000 1.144 343 L HN 0.105 nan 8.230 nan 0.000 0.496 344 S N -0.432 115.245 115.700 -0.039 0.000 3.039 344 S HA 0.130 4.601 4.470 0.001 0.000 0.251 344 S C 0.216 174.801 174.600 -0.026 0.000 1.064 344 S CA 0.349 58.538 58.200 -0.018 0.000 0.822 344 S CB 0.967 64.150 63.200 -0.028 0.000 0.802 344 S HN 0.821 nan 8.310 nan 0.000 0.519 345 T N -0.173 114.339 114.554 -0.070 0.000 2.909 345 T HA 0.710 5.060 4.350 0.001 0.000 0.299 345 T C -1.463 173.175 174.700 -0.103 0.000 1.073 345 T CA -0.516 61.541 62.100 -0.070 0.000 0.999 345 T CB 2.219 71.044 68.868 -0.071 0.000 1.098 345 T HN 0.281 nan 8.240 nan 0.000 0.477 346 H N 0.483 119.432 119.070 -0.200 0.000 3.179 346 H HA 0.348 4.904 4.556 0.001 0.000 0.331 346 H C -0.565 174.693 175.328 -0.116 0.000 1.013 346 H CA -0.247 55.646 56.048 -0.259 0.000 1.430 346 H CB 0.940 30.474 29.762 -0.379 0.000 1.895 346 H HN 0.975 nan 8.280 nan 0.000 0.468 347 E N 3.779 123.665 120.200 -0.522 0.000 2.269 347 E HA -0.258 4.092 4.350 0.001 0.000 0.223 347 E C 0.895 177.414 176.600 -0.135 0.000 1.244 347 E CA 0.993 57.209 56.400 -0.307 0.000 0.713 347 E CB -1.381 28.088 29.700 -0.386 0.000 1.178 347 E HN 1.205 nan 8.360 nan 0.000 0.370 348 G N -1.463 107.277 108.800 -0.100 0.000 2.179 348 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 348 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 348 G C 0.283 175.154 174.900 -0.048 0.000 0.977 348 G CA 0.240 45.303 45.100 -0.062 0.000 0.641 348 G HN 1.005 nan 8.290 nan 0.000 0.533 349 A N -0.151 122.640 122.820 -0.048 0.000 2.301 349 A HA 0.794 5.114 4.320 0.001 0.000 0.312 349 A C -0.160 177.414 177.584 -0.017 0.000 1.182 349 A CA -0.402 51.618 52.037 -0.028 0.000 0.826 349 A CB 1.285 20.273 19.000 -0.020 0.000 1.134 349 A HN 1.345 nan 8.150 nan 0.000 0.501 350 L N 3.303 124.528 121.223 0.004 0.000 2.257 350 L HA 0.457 4.798 4.340 0.001 0.000 0.290 350 L C 0.065 176.992 176.870 0.094 0.000 1.044 350 L CA 0.097 54.964 54.840 0.045 0.000 0.810 350 L CB 0.615 42.715 42.059 0.068 0.000 1.193 350 L HN 0.701 nan 8.230 nan 0.000 0.425 351 L N 3.100 124.381 121.223 0.098 0.000 2.640 351 L HA 0.305 4.646 4.340 0.001 0.000 0.230 351 L C 0.684 177.737 176.870 0.306 0.000 1.123 351 L CA 0.063 54.980 54.840 0.129 0.000 0.900 351 L CB 0.105 42.193 42.059 0.048 0.000 1.146 351 L HN 0.676 nan 8.230 nan 0.000 0.484 352 S N 0.048 115.910 115.700 0.269 0.000 2.429 352 S HA 0.150 4.620 4.470 0.001 0.000 0.302 352 S C 0.901 175.548 174.600 0.078 0.000 1.115 352 S CA -0.565 57.744 58.200 0.182 0.000 1.095 352 S CB 1.726 64.971 63.200 0.076 0.000 0.987 352 S HN 0.314 nan 8.310 nan 0.000 0.474 353 E N 3.942 123.970 120.200 -0.287 0.000 2.072 353 E HA -0.142 4.208 4.350 0.001 0.000 0.191 353 E C 2.064 178.455 176.600 -0.348 0.000 0.985 353 E CA 0.873 56.761 56.400 -0.852 0.000 0.801 353 E CB -0.028 28.961 29.700 -1.186 0.000 0.750 353 E HN 0.786 nan 8.360 nan 0.000 0.452 354 R N 0.075 120.462 120.500 -0.189 0.000 2.083 354 R HA -0.155 4.185 4.340 0.001 0.000 0.237 354 R C 2.171 178.438 176.300 -0.055 0.000 1.137 354 R CA 1.812 57.854 56.100 -0.098 0.000 0.951 354 R CB -0.294 29.975 30.300 -0.051 0.000 0.851 354 R HN 0.092 nan 8.270 nan 0.000 0.434 355 V N 1.018 120.916 119.914 -0.026 0.000 2.358 355 V HA -0.187 3.933 4.120 0.001 0.000 0.246 355 V C 2.509 178.607 176.094 0.006 0.000 1.047 355 V CA 1.852 64.154 62.300 0.004 0.000 1.035 355 V CB -0.834 31.003 31.823 0.024 0.000 0.658 355 V HN 0.587 nan 8.190 nan 0.000 0.452 356 A N -0.123 122.704 122.820 0.012 0.000 1.902 356 A HA -0.232 4.089 4.320 0.001 0.000 0.217 356 A C 2.409 179.995 177.584 0.003 0.000 1.181 356 A CA 2.569 54.630 52.037 0.041 0.000 0.623 356 A CB -1.004 18.076 19.000 0.134 0.000 0.818 356 A HN 0.498 nan 8.150 nan 0.000 0.443 357 T N 0.178 114.703 114.554 -0.048 0.000 2.708 357 T HA -0.130 4.221 4.350 0.001 0.000 0.266 357 T C 1.536 176.224 174.700 -0.020 0.000 1.037 357 T CA 1.677 63.751 62.100 -0.043 0.000 1.146 357 T CB -0.459 68.363 68.868 -0.076 0.000 0.865 357 T HN 0.469 nan 8.240 nan 0.000 0.435 358 D N 0.886 121.275 120.400 -0.018 0.000 2.144 358 D HA 0.010 4.651 4.640 0.001 0.000 0.199 358 D C 1.880 178.180 176.300 0.000 0.000 0.984 358 D CA 0.789 54.785 54.000 -0.007 0.000 0.834 358 D CB -0.181 40.617 40.800 -0.003 0.000 0.955 358 D HN 0.331 nan 8.370 nan 0.000 0.465 359 L N -1.307 119.919 121.223 0.004 0.000 2.513 359 L HA 0.243 4.583 4.340 0.001 0.000 0.222 359 L C 1.248 178.123 176.870 0.008 0.000 1.096 359 L CA 0.365 55.209 54.840 0.007 0.000 0.857 359 L CB 0.111 42.176 42.059 0.009 0.000 1.026 359 L HN 0.105 nan 8.230 nan 0.000 0.469 360 G N 1.180 109.987 108.800 0.010 0.000 2.182 360 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 360 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 360 G C -0.079 174.833 174.900 0.021 0.000 1.042 360 G CA 0.043 45.151 45.100 0.014 0.000 0.775 360 G HN 0.099 nan 8.290 nan 0.000 0.501 361 V N 0.523 120.454 119.914 0.030 0.000 2.532 361 V HA 0.540 4.660 4.120 0.001 0.000 0.295 361 V C -1.407 174.727 176.094 0.066 0.000 1.041 361 V CA -1.836 60.487 62.300 0.038 0.000 0.926 361 V CB 1.652 33.495 31.823 0.034 0.000 0.992 361 V HN 0.147 nan 8.190 nan 0.000 0.457 362 P HA 0.016 nan 4.420 nan 0.000 0.264 362 P C -0.917 176.469 177.300 0.144 0.000 1.183 362 P CA 0.178 63.329 63.100 0.084 0.000 0.763 362 P CB 0.115 31.840 31.700 0.041 0.000 0.807 363 F N 3.116 123.069 119.950 0.005 0.000 2.420 363 F HA 0.433 4.960 4.527 0.000 0.000 0.342 363 F C -0.335 175.472 175.800 0.012 0.000 1.113 363 F CA -0.210 57.795 58.000 0.008 0.000 1.059 363 F CB 0.935 39.940 39.000 0.009 0.000 1.128 363 F HN 0.088 nan 8.300 nan 0.000 0.475 364 T N 5.285 119.455 114.554 -0.640 0.000 2.786 364 T HA 0.189 4.540 4.350 0.001 0.000 0.283 364 T C -0.728 173.383 174.700 -0.981 0.000 0.992 364 T CA -0.497 61.220 62.100 -0.638 0.000 0.954 364 T CB 1.010 69.731 68.868 -0.246 0.000 0.934 364 T HN 0.593 nan 8.240 nan 0.000 0.440 365 E N 5.003 124.689 120.200 -0.856 0.000 2.366 365 E HA 0.106 4.457 4.350 0.001 0.000 0.266 365 E C -1.287 175.194 176.600 -0.198 0.000 1.015 365 E CA -1.744 54.338 56.400 -0.530 0.000 0.906 365 E CB 0.793 30.354 29.700 -0.231 0.000 0.979 365 E HN 0.212 nan 8.360 nan 0.000 0.443 366 P HA -0.238 nan 4.420 nan 0.000 0.218 366 P C 0.639 177.958 177.300 0.032 0.000 1.148 366 P CA 1.470 64.585 63.100 0.024 0.000 0.822 366 P CB 0.133 31.881 31.700 0.080 0.000 0.784 367 A N 0.786 123.618 122.820 0.020 0.000 2.015 367 A HA -0.144 4.176 4.320 0.001 0.000 0.219 367 A C 2.436 180.022 177.584 0.004 0.000 1.163 367 A CA 2.053 54.100 52.037 0.017 0.000 0.646 367 A CB -1.428 17.583 19.000 0.018 0.000 0.806 367 A HN 0.394 nan 8.150 nan 0.000 0.448 368 S N -0.032 115.660 115.700 -0.014 0.000 2.453 368 S HA -0.087 4.384 4.470 0.001 0.000 0.231 368 S C 1.697 176.310 174.600 0.021 0.000 1.005 368 S CA 1.306 59.499 58.200 -0.012 0.000 0.949 368 S CB -0.873 62.302 63.200 -0.042 0.000 0.774 368 S HN 1.025 nan 8.310 nan 0.000 0.510 369 V N -1.736 118.207 119.914 0.049 0.000 3.052 369 V HA 0.358 4.479 4.120 0.001 0.000 0.254 369 V C 0.922 177.071 176.094 0.093 0.000 1.100 369 V CA -0.119 62.252 62.300 0.119 0.000 1.112 369 V CB -0.822 31.110 31.823 0.182 0.000 0.738 369 V HN 0.278 nan 8.190 nan 0.000 0.469 370 L N 0.000 121.250 121.223 0.045 0.000 2.949 370 L HA 0.000 4.340 4.340 0.001 0.000 0.249 370 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 370 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502