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 2vd3_1_B DATA FIRST_RESID -1 DATA SEQUENCE AVPKIRIAVP SKGRISEPAI RLLENAGVGL KDTVXRKLFS KTQHPQIEVM DATA SEQUENCE FSRAADIPEF VADGAADLGI TGYDLIVERG SDVEILEDLK YGRASLVLAA DATA SEQUENCE PEDSTIRGPE DIPRGAVIAT EFPGITENYL REHGIDAEVV ELTGSTEIAP DATA SEQUENCE FIGVADLITD LSSTGTTLRM NHLRVIDTIL ESSVKLIANR ESYATKSGII DATA SEQUENCE EELRTGIRGV IDAEGKRLVM LNIDRKNLDR VRALMPGMTG PTVSEVLSDN DATA SEQUENCE GVVAVHAVVD EKEVFNLINR LKAVGARDIL VVPIERIIP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 -1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 -1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 0 V N 0.985 120.896 119.914 -0.004 0.000 5.530 0 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 0 V C -1.647 174.442 176.094 -0.009 0.000 0.971 0 V CA 0.873 63.172 62.300 -0.001 0.000 0.952 0 V CB -1.646 30.181 31.823 0.007 0.000 0.932 0 V HN 0.834 nan 8.190 nan 0.000 0.413 1 P HA 0.423 nan 4.420 nan 0.000 0.286 1 P C -0.467 176.813 177.300 -0.033 0.000 1.269 1 P CA -0.416 62.667 63.100 -0.028 0.000 0.787 1 P CB 1.213 32.889 31.700 -0.040 0.000 0.920 2 K N 2.928 123.308 120.400 -0.034 0.000 2.164 2 K HA 0.565 4.885 4.320 -0.000 0.000 0.258 2 K C -0.098 176.475 176.600 -0.045 0.000 0.951 2 K CA -0.968 55.296 56.287 -0.039 0.000 0.844 2 K CB 0.856 33.338 32.500 -0.030 0.000 1.099 2 K HN 0.530 nan 8.250 nan 0.000 0.435 3 I N -0.241 120.295 120.570 -0.056 0.000 2.569 3 I HA 0.556 4.726 4.170 -0.000 0.000 0.296 3 I C -0.749 175.351 176.117 -0.028 0.000 1.028 3 I CA -1.063 60.210 61.300 -0.044 0.000 1.082 3 I CB 2.008 39.974 38.000 -0.058 0.000 1.264 3 I HN 0.456 nan 8.210 nan 0.000 0.429 4 R N 5.344 125.840 120.500 -0.007 0.000 2.338 4 R HA 0.658 4.998 4.340 -0.000 0.000 0.317 4 R C -1.544 174.763 176.300 0.010 0.000 0.968 4 R CA -0.713 55.396 56.100 0.014 0.000 0.849 4 R CB 1.748 32.075 30.300 0.046 0.000 1.128 4 R HN 0.916 nan 8.270 nan 0.000 0.448 5 I N 3.801 124.366 120.570 -0.009 0.000 2.382 5 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 5 I C -0.490 175.606 176.117 -0.035 0.000 1.002 5 I CA -0.502 60.791 61.300 -0.012 0.000 1.135 5 I CB 1.453 39.441 38.000 -0.020 0.000 1.288 5 I HN 0.821 nan 8.210 nan 0.000 0.448 6 A N 7.286 130.113 122.820 0.012 0.000 2.491 6 A HA 0.511 4.831 4.320 -0.000 0.000 0.261 6 A C -0.609 176.985 177.584 0.017 0.000 1.101 6 A CA -0.050 52.004 52.037 0.028 0.000 0.772 6 A CB 0.201 19.291 19.000 0.149 0.000 1.043 6 A HN 0.533 nan 8.150 nan 0.000 0.501 7 V N 5.666 125.563 119.914 -0.030 0.000 2.656 7 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 7 V C -2.397 173.773 176.094 0.127 0.000 1.051 7 V CA -1.815 60.496 62.300 0.019 0.000 0.893 7 V CB 2.147 33.924 31.823 -0.077 0.000 0.999 7 V HN 0.750 nan 8.190 nan 0.000 0.426 8 P HA 0.081 nan 4.420 nan 0.000 0.264 8 P C 0.536 177.971 177.300 0.225 0.000 1.193 8 P CA 0.253 63.452 63.100 0.164 0.000 0.763 8 P CB 0.617 32.396 31.700 0.132 0.000 0.810 9 S N 2.788 118.600 115.700 0.187 0.000 2.470 9 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 9 S C 0.554 175.175 174.600 0.033 0.000 1.024 9 S CA 0.328 58.606 58.200 0.129 0.000 0.931 9 S CB -0.372 62.885 63.200 0.095 0.000 0.791 9 S HN 0.554 nan 8.310 nan 0.000 0.513 10 K N -0.674 119.755 120.400 0.049 0.000 2.466 10 K HA 0.711 5.031 4.320 -0.000 0.000 0.277 10 K C 0.110 176.738 176.600 0.046 0.000 1.039 10 K CA -0.645 55.660 56.287 0.030 0.000 0.904 10 K CB 0.874 33.379 32.500 0.009 0.000 1.506 10 K HN 0.440 nan 8.250 nan 0.000 0.441 11 G N 0.465 109.288 108.800 0.039 0.000 2.610 11 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.304 11 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.304 11 G C 0.048 174.986 174.900 0.063 0.000 1.309 11 G CA -0.027 45.102 45.100 0.047 0.000 0.906 11 G HN 0.951 nan 8.290 nan 0.000 0.521 12 R N -0.300 120.245 120.500 0.075 0.000 2.297 12 R HA 0.304 4.644 4.340 -0.000 0.000 0.197 12 R C 1.925 178.324 176.300 0.165 0.000 0.943 12 R CA 1.221 57.381 56.100 0.099 0.000 1.038 12 R CB -0.153 30.201 30.300 0.089 0.000 0.957 12 R HN 0.558 nan 8.270 nan 0.000 0.484 13 I N 0.553 121.222 120.570 0.164 0.000 2.716 13 I HA -0.085 4.085 4.170 -0.000 0.000 0.259 13 I C 2.236 178.496 176.117 0.238 0.000 1.172 13 I CA 0.381 61.833 61.300 0.253 0.000 1.478 13 I CB -0.149 37.942 38.000 0.151 0.000 1.104 13 I HN 0.222 nan 8.210 nan 0.000 0.439 14 S N 1.373 117.165 115.700 0.154 0.000 2.361 14 S HA -0.220 4.250 4.470 -0.000 0.000 0.214 14 S C 1.924 176.589 174.600 0.109 0.000 1.034 14 S CA 1.734 60.016 58.200 0.136 0.000 1.025 14 S CB -0.193 63.069 63.200 0.103 0.000 0.996 14 S HN 0.398 nan 8.310 nan 0.000 0.422 15 E N 0.930 121.170 120.200 0.067 0.000 2.085 15 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 15 E C -0.599 175.989 176.600 -0.019 0.000 0.994 15 E CA 1.598 58.016 56.400 0.030 0.000 0.801 15 E CB -0.906 28.802 29.700 0.013 0.000 0.743 15 E HN 0.522 nan 8.360 nan 0.000 0.453 16 P HA -0.107 nan 4.420 nan 0.000 0.219 16 P C 1.041 178.172 177.300 -0.280 0.000 1.150 16 P CA 1.519 64.458 63.100 -0.268 0.000 0.814 16 P CB 0.032 31.413 31.700 -0.532 0.000 0.787 17 A N -0.510 122.261 122.820 -0.081 0.000 1.933 17 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 17 A C 2.200 179.801 177.584 0.029 0.000 1.175 17 A CA 1.356 53.419 52.037 0.043 0.000 0.628 17 A CB -1.589 17.513 19.000 0.170 0.000 0.814 17 A HN 0.112 nan 8.150 nan 0.000 0.444 18 I N -1.100 119.497 120.570 0.046 0.000 2.202 18 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 18 I C 2.741 178.871 176.117 0.022 0.000 1.091 18 I CA 1.166 62.504 61.300 0.063 0.000 1.368 18 I CB -0.314 37.753 38.000 0.111 0.000 1.058 18 I HN 0.267 nan 8.210 nan 0.000 0.410 19 R N 0.202 120.693 120.500 -0.014 0.000 2.127 19 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 19 R C 2.258 178.534 176.300 -0.040 0.000 1.134 19 R CA 1.275 57.355 56.100 -0.034 0.000 0.975 19 R CB -0.424 29.837 30.300 -0.066 0.000 0.865 19 R HN 0.261 nan 8.270 nan 0.000 0.447 20 L N 0.997 122.185 121.223 -0.058 0.000 2.027 20 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 20 L C 1.891 178.761 176.870 -0.000 0.000 1.074 20 L CA 1.629 56.446 54.840 -0.039 0.000 0.745 20 L CB -0.385 41.650 42.059 -0.040 0.000 0.898 20 L HN 0.104 nan 8.230 nan 0.000 0.433 21 L N -0.436 120.795 121.223 0.012 0.000 2.083 21 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 21 L C 2.588 179.472 176.870 0.023 0.000 1.083 21 L CA 1.500 56.354 54.840 0.022 0.000 0.752 21 L CB -0.654 41.419 42.059 0.024 0.000 0.899 21 L HN 0.393 nan 8.230 nan 0.000 0.433 22 E N 0.884 121.096 120.200 0.019 0.000 2.031 22 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 22 E C 1.891 178.498 176.600 0.013 0.000 0.994 22 E CA 1.591 58.002 56.400 0.018 0.000 0.800 22 E CB -0.120 29.589 29.700 0.015 0.000 0.752 22 E HN 0.311 nan 8.360 nan 0.000 0.447 23 N N 0.145 118.848 118.700 0.005 0.000 2.348 23 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 23 N C 1.024 176.541 175.510 0.011 0.000 1.019 23 N CA 1.238 54.290 53.050 0.003 0.000 0.880 23 N CB -0.257 38.227 38.487 -0.006 0.000 0.965 23 N HN 0.324 nan 8.380 nan 0.000 0.437 24 A N -0.377 122.454 122.820 0.018 0.000 2.275 24 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 24 A C 1.389 178.994 177.584 0.036 0.000 1.201 24 A CA 0.547 52.600 52.037 0.027 0.000 0.843 24 A CB -0.198 18.820 19.000 0.031 0.000 0.873 24 A HN 0.261 nan 8.150 nan 0.000 0.492 25 G N -1.818 107.001 108.800 0.032 0.000 2.137 25 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 25 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 25 G C 0.207 175.139 174.900 0.053 0.000 1.002 25 G CA 0.210 45.332 45.100 0.035 0.000 0.702 25 G HN 0.977 nan 8.290 nan 0.000 0.515 26 V N 0.395 120.341 119.914 0.054 0.000 2.792 26 V HA 0.566 4.686 4.120 -0.000 0.000 0.360 26 V C 1.331 177.455 176.094 0.049 0.000 1.306 26 V CA -0.185 62.155 62.300 0.068 0.000 1.245 26 V CB 0.471 32.337 31.823 0.072 0.000 1.382 26 V HN 0.815 nan 8.190 nan 0.000 0.636 27 G N 0.293 109.119 108.800 0.043 0.000 2.636 27 G HA2 0.452 4.412 3.960 -0.000 0.000 0.246 27 G HA3 0.452 4.412 3.960 -0.000 0.000 0.246 27 G C -0.066 174.865 174.900 0.051 0.000 1.216 27 G CA -0.543 44.583 45.100 0.042 0.000 0.854 27 G HN 0.409 nan 8.290 nan 0.000 0.572 28 L N 0.525 121.787 121.223 0.065 0.000 2.534 28 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 28 L C 0.844 177.758 176.870 0.073 0.000 1.178 28 L CA 0.331 55.223 54.840 0.087 0.000 0.907 28 L CB 0.370 42.514 42.059 0.141 0.000 1.164 28 L HN 0.408 nan 8.230 nan 0.000 0.482 29 K N 4.263 124.704 120.400 0.070 0.000 2.339 29 K HA 0.144 4.464 4.320 -0.000 0.000 0.264 29 K C -0.679 175.957 176.600 0.060 0.000 0.986 29 K CA -0.577 55.743 56.287 0.055 0.000 0.866 29 K CB 0.808 33.336 32.500 0.046 0.000 1.103 29 K HN 0.578 nan 8.250 nan 0.000 0.441 30 D N 2.124 122.555 120.400 0.051 0.000 2.723 30 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 30 D C -0.819 175.518 176.300 0.060 0.000 1.138 30 D CA 1.096 55.124 54.000 0.047 0.000 0.676 30 D CB -1.452 39.371 40.800 0.038 0.000 1.069 30 D HN 0.577 nan 8.370 nan 0.000 0.430 31 T N -0.037 114.561 114.554 0.075 0.000 2.784 31 T HA 0.342 4.692 4.350 -0.000 0.000 0.291 31 T C 1.147 175.883 174.700 0.061 0.000 0.942 31 T CA -0.509 61.648 62.100 0.095 0.000 1.161 31 T CB 1.447 70.394 68.868 0.130 0.000 0.885 31 T HN -0.017 nan 8.240 nan 0.000 0.534 35 K N -0.959 119.237 120.400 -0.341 0.000 2.096 35 K HA 0.697 5.017 4.320 -0.000 0.000 0.263 35 K C 0.544 177.178 176.600 0.056 0.000 1.013 35 K CA 0.197 56.457 56.287 -0.045 0.000 1.218 35 K CB 0.875 33.438 32.500 0.104 0.000 1.961 35 K HN 0.108 nan 8.250 nan 0.000 0.851 36 L N -0.277 121.021 121.223 0.125 0.000 2.445 36 L HA 0.433 4.773 4.340 -0.000 0.000 0.207 36 L C -0.592 176.116 176.870 -0.269 0.000 1.053 36 L CA 0.923 55.740 54.840 -0.038 0.000 0.841 36 L CB 0.473 42.443 42.059 -0.147 0.000 1.074 36 L HN 0.347 nan 8.230 nan 0.000 0.479 37 F N -0.374 119.677 119.950 0.167 0.000 2.507 37 F HA 0.599 5.126 4.527 -0.000 0.000 0.325 37 F C 0.189 176.054 175.800 0.108 0.000 1.116 37 F CA -0.594 57.449 58.000 0.072 0.000 0.930 37 F CB 1.896 40.907 39.000 0.018 0.000 1.146 37 F HN -0.253 nan 8.300 nan 0.000 0.447 38 S N 2.624 118.451 115.700 0.212 0.000 2.542 38 S HA 0.582 5.052 4.470 -0.000 0.000 0.293 38 S C -0.639 174.021 174.600 0.099 0.000 1.089 38 S CA -0.810 57.496 58.200 0.177 0.000 0.961 38 S CB 1.053 64.390 63.200 0.228 0.000 1.062 38 S HN 0.587 nan 8.310 nan 0.000 0.483 39 K N 1.436 121.891 120.400 0.092 0.000 2.138 39 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 39 K C 0.462 177.096 176.600 0.057 0.000 1.015 39 K CA -0.231 56.093 56.287 0.062 0.000 0.917 39 K CB 0.748 33.281 32.500 0.055 0.000 1.021 39 K HN 0.765 nan 8.250 nan 0.000 0.485 40 T N -1.964 112.622 114.554 0.053 0.000 2.858 40 T HA 0.155 4.505 4.350 -0.000 0.000 0.285 40 T C 0.830 175.569 174.700 0.064 0.000 1.052 40 T CA -0.788 61.347 62.100 0.057 0.000 1.009 40 T CB 1.188 70.089 68.868 0.055 0.000 1.241 40 T HN 0.399 nan 8.240 nan 0.000 0.542 41 Q N -0.257 119.580 119.800 0.062 0.000 2.291 41 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 41 Q C 0.451 176.480 176.000 0.048 0.000 0.976 41 Q CA 1.201 57.030 55.803 0.044 0.000 0.875 41 Q CB -0.277 28.479 28.738 0.030 0.000 0.927 41 Q HN 0.595 nan 8.270 nan 0.000 0.450 42 H N -0.527 118.546 119.070 0.004 0.000 2.552 42 H HA 0.116 4.672 4.556 -0.000 0.000 0.311 42 H C -1.880 173.447 175.328 -0.001 0.000 1.071 42 H CA -2.441 53.608 56.048 0.001 0.000 1.307 42 H CB 1.570 31.332 29.762 -0.000 0.000 1.416 42 H HN -0.078 nan 8.280 nan 0.000 0.464 43 P HA -0.132 nan 4.420 nan 0.000 0.216 43 P C 0.739 178.132 177.300 0.155 0.000 1.150 43 P CA 1.384 64.568 63.100 0.139 0.000 0.843 43 P CB 0.341 32.090 31.700 0.080 0.000 0.787 44 Q N -1.228 118.732 119.800 0.266 0.000 2.444 44 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 44 Q C 0.287 176.244 176.000 -0.072 0.000 0.948 44 Q CA 0.241 56.067 55.803 0.039 0.000 0.946 44 Q CB 0.011 28.730 28.738 -0.031 0.000 1.027 44 Q HN 0.327 nan 8.270 nan 0.000 0.513 45 I N 0.918 121.467 120.570 -0.034 0.000 2.466 45 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 45 I C -0.490 175.625 176.117 -0.004 0.000 1.026 45 I CA -0.714 60.553 61.300 -0.055 0.000 1.078 45 I CB 1.974 39.914 38.000 -0.101 0.000 1.249 45 I HN -0.004 nan 8.210 nan 0.000 0.429 46 E N 6.354 126.548 120.200 -0.010 0.000 2.266 46 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 46 E C -1.832 174.761 176.600 -0.013 0.000 0.879 46 E CA -0.643 55.763 56.400 0.010 0.000 0.762 46 E CB 2.751 32.468 29.700 0.029 0.000 1.199 46 E HN 0.329 nan 8.360 nan 0.000 0.422 47 V N 4.903 124.779 119.914 -0.063 0.000 2.427 47 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 47 V C 0.150 176.089 176.094 -0.258 0.000 1.034 47 V CA -0.524 61.639 62.300 -0.228 0.000 0.893 47 V CB 1.337 32.889 31.823 -0.452 0.000 0.982 47 V HN 0.790 nan 8.190 nan 0.000 0.452 48 M N 5.803 125.243 119.600 -0.267 0.000 2.101 48 M HA 0.537 5.017 4.480 -0.000 0.000 0.340 48 M C -1.277 174.781 176.300 -0.403 0.000 1.057 48 M CA -0.393 54.674 55.300 -0.388 0.000 0.984 48 M CB 0.620 33.061 32.600 -0.265 0.000 1.560 48 M HN 0.509 nan 8.290 nan 0.000 0.435 49 F N 3.132 122.967 119.950 -0.193 0.000 2.504 49 F HA 0.312 4.838 4.527 -0.000 0.000 0.369 49 F C 0.333 176.089 175.800 -0.074 0.000 1.082 49 F CA 0.296 58.239 58.000 -0.096 0.000 1.216 49 F CB 0.699 39.650 39.000 -0.082 0.000 1.108 49 F HN 0.515 nan 8.300 nan 0.000 0.554 50 S N 2.749 118.565 115.700 0.193 0.000 2.588 50 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 50 S C -0.758 173.948 174.600 0.176 0.000 1.130 50 S CA -1.268 57.069 58.200 0.228 0.000 0.855 50 S CB 1.824 65.254 63.200 0.384 0.000 1.116 50 S HN 0.359 nan 8.310 nan 0.000 0.472 51 R N 1.251 121.838 120.500 0.145 0.000 2.449 51 R HA 0.247 4.587 4.340 -0.000 0.000 0.296 51 R C 1.380 177.692 176.300 0.021 0.000 1.047 51 R CA 0.081 56.218 56.100 0.063 0.000 1.018 51 R CB 0.132 30.448 30.300 0.027 0.000 0.962 51 R HN 0.881 nan 8.270 nan 0.000 0.428 52 A N 3.657 126.494 122.820 0.028 0.000 1.948 52 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 52 A C 2.029 179.595 177.584 -0.029 0.000 1.177 52 A CA 2.166 54.214 52.037 0.018 0.000 0.636 52 A CB -0.336 18.687 19.000 0.037 0.000 0.815 52 A HN 0.803 nan 8.150 nan 0.000 0.449 53 A N -0.739 122.049 122.820 -0.053 0.000 2.067 53 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 53 A C 1.609 179.092 177.584 -0.168 0.000 1.158 53 A CA 1.704 53.690 52.037 -0.085 0.000 0.661 53 A CB -0.307 18.641 19.000 -0.086 0.000 0.801 53 A HN 0.462 nan 8.150 nan 0.000 0.452 54 D N -0.517 119.726 120.400 -0.262 0.000 2.327 54 D HA 0.085 4.725 4.640 -0.000 0.000 0.205 54 D C 1.736 177.611 176.300 -0.708 0.000 0.989 54 D CA 0.251 53.897 54.000 -0.591 0.000 0.873 54 D CB -0.155 40.141 40.800 -0.840 0.000 0.955 54 D HN 0.479 nan 8.370 nan 0.000 0.515 55 I N 1.647 122.032 120.570 -0.308 0.000 2.194 55 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 55 I C -0.675 175.403 176.117 -0.065 0.000 1.093 55 I CA 1.273 62.521 61.300 -0.087 0.000 1.355 55 I CB -1.207 36.812 38.000 0.032 0.000 1.046 55 I HN 0.005 nan 8.210 nan 0.000 0.413 56 P HA -0.166 nan 4.420 nan 0.000 0.216 56 P C 1.450 178.725 177.300 -0.042 0.000 1.150 56 P CA 1.305 64.379 63.100 -0.042 0.000 0.837 56 P CB 0.002 31.673 31.700 -0.049 0.000 0.786 57 E N -1.342 118.784 120.200 -0.123 0.000 2.046 57 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 57 E C 1.924 178.565 176.600 0.069 0.000 0.982 57 E CA 1.018 57.372 56.400 -0.076 0.000 0.800 57 E CB -0.819 28.786 29.700 -0.160 0.000 0.756 57 E HN 0.229 nan 8.360 nan 0.000 0.449 58 F N 0.678 120.640 119.950 0.019 0.000 2.161 58 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 58 F C 2.458 178.274 175.800 0.026 0.000 1.089 58 F CA 0.482 58.496 58.000 0.024 0.000 1.282 58 F CB -1.203 37.809 39.000 0.021 0.000 1.010 58 F HN -0.133 nan 8.300 nan 0.000 0.485 59 V N -0.256 119.779 119.914 0.202 0.000 2.283 59 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 59 V C 2.615 178.767 176.094 0.096 0.000 1.039 59 V CA 1.594 63.971 62.300 0.127 0.000 1.016 59 V CB -1.340 30.539 31.823 0.094 0.000 0.650 59 V HN 0.308 nan 8.190 nan 0.000 0.449 60 A N 0.046 122.913 122.820 0.077 0.000 1.933 60 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 60 A C 1.876 179.498 177.584 0.065 0.000 1.175 60 A CA 1.990 54.062 52.037 0.059 0.000 0.628 60 A CB -0.526 18.497 19.000 0.039 0.000 0.814 60 A HN 0.580 nan 8.150 nan 0.000 0.444 61 D N -1.612 118.840 120.400 0.086 0.000 2.323 61 D HA 0.199 4.839 4.640 -0.000 0.000 0.209 61 D C 1.445 177.791 176.300 0.078 0.000 0.973 61 D CA 1.242 55.293 54.000 0.084 0.000 0.874 61 D CB 0.020 40.886 40.800 0.109 0.000 0.930 61 D HN 0.654 nan 8.370 nan 0.000 0.521 62 G N 0.433 109.284 108.800 0.085 0.000 2.179 62 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 62 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 62 G C 1.214 176.150 174.900 0.059 0.000 0.990 62 G CA 0.457 45.596 45.100 0.065 0.000 0.646 62 G HN 0.483 nan 8.290 nan 0.000 0.517 63 A N -0.516 122.348 122.820 0.073 0.000 2.067 63 A HA 0.653 4.973 4.320 -0.000 0.000 0.219 63 A C 1.460 179.059 177.584 0.025 0.000 1.158 63 A CA 2.154 54.207 52.037 0.025 0.000 0.661 63 A CB -0.086 18.894 19.000 -0.033 0.000 0.801 63 A HN 2.179 nan 8.150 nan 0.000 0.452 64 A N -0.629 122.235 122.820 0.074 0.000 2.381 64 A HA 0.520 4.840 4.320 -0.000 0.000 0.299 64 A C 0.034 177.661 177.584 0.071 0.000 1.049 64 A CA -0.390 51.689 52.037 0.071 0.000 0.715 64 A CB 0.856 19.915 19.000 0.098 0.000 1.222 64 A HN 0.146 nan 8.150 nan 0.000 0.428 65 D N 1.129 121.558 120.400 0.049 0.000 2.144 65 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 65 D C 0.335 176.671 176.300 0.059 0.000 0.984 65 D CA 1.596 55.624 54.000 0.047 0.000 0.834 65 D CB 0.172 40.987 40.800 0.024 0.000 0.955 65 D HN 0.500 nan 8.370 nan 0.000 0.465 66 L N -0.994 120.261 121.223 0.054 0.000 2.376 66 L HA 0.628 4.968 4.340 -0.000 0.000 0.258 66 L C 0.157 177.062 176.870 0.059 0.000 1.013 66 L CA -0.905 53.969 54.840 0.056 0.000 0.822 66 L CB 2.694 44.778 42.059 0.043 0.000 1.388 66 L HN -0.141 nan 8.230 nan 0.000 0.413 67 G N 0.665 109.502 108.800 0.062 0.000 2.694 67 G HA2 0.801 4.761 3.960 -0.000 0.000 0.290 67 G HA3 0.801 4.761 3.960 -0.000 0.000 0.290 67 G C -1.633 173.303 174.900 0.061 0.000 1.386 67 G CA -0.463 44.676 45.100 0.065 0.000 0.872 67 G HN 0.398 nan 8.290 nan 0.000 0.475 68 I N 1.058 121.668 120.570 0.067 0.000 2.476 68 I HA 0.506 4.676 4.170 -0.000 0.000 0.281 68 I C -0.177 175.982 176.117 0.070 0.000 1.040 68 I CA -0.316 61.030 61.300 0.077 0.000 1.094 68 I CB 2.204 40.268 38.000 0.107 0.000 1.219 68 I HN 0.545 nan 8.210 nan 0.000 0.450 69 T N 3.297 117.878 114.554 0.046 0.000 2.792 69 T HA 0.573 4.923 4.350 -0.000 0.000 0.303 69 T C -0.389 174.317 174.700 0.010 0.000 1.310 69 T CA -0.464 61.655 62.100 0.031 0.000 1.007 69 T CB 1.728 70.614 68.868 0.030 0.000 1.335 69 T HN 0.615 nan 8.240 nan 0.000 0.504 70 G N 1.165 109.969 108.800 0.006 0.000 2.406 70 G HA2 0.304 4.263 3.960 -0.000 0.000 0.251 70 G HA3 0.304 4.263 3.960 -0.000 0.000 0.251 70 G C 0.337 175.271 174.900 0.057 0.000 1.271 70 G CA -0.089 45.016 45.100 0.008 0.000 0.859 70 G HN 0.735 nan 8.290 nan 0.000 0.540 71 Y N 1.858 122.117 120.300 -0.069 0.000 2.151 71 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 71 Y C 2.566 178.430 175.900 -0.059 0.000 1.166 71 Y CA 2.537 60.601 58.100 -0.060 0.000 1.163 71 Y CB -0.008 38.409 38.460 -0.071 0.000 0.974 71 Y HN 0.693 nan 8.280 nan 0.000 0.511 72 D N -0.307 120.015 120.400 -0.130 0.000 2.123 72 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 72 D C 2.057 178.300 176.300 -0.094 0.000 0.992 72 D CA 2.008 55.857 54.000 -0.251 0.000 0.833 72 D CB -1.085 39.500 40.800 -0.358 0.000 0.954 72 D HN 0.473 nan 8.370 nan 0.000 0.455 73 L N -0.241 120.994 121.223 0.020 0.000 2.072 73 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 73 L C 2.783 179.639 176.870 -0.024 0.000 1.079 73 L CA 0.581 55.456 54.840 0.058 0.000 0.752 73 L CB -0.377 41.714 42.059 0.053 0.000 0.906 73 L HN -0.033 nan 8.230 nan 0.000 0.436 74 I N -0.691 119.842 120.570 -0.062 0.000 2.163 74 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 74 I C 2.431 178.469 176.117 -0.132 0.000 1.085 74 I CA 1.290 62.545 61.300 -0.075 0.000 1.347 74 I CB -0.403 37.581 38.000 -0.027 0.000 1.044 74 I HN -0.006 nan 8.210 nan 0.000 0.408 75 V N 0.401 120.154 119.914 -0.269 0.000 2.427 75 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 75 V C 2.493 178.518 176.094 -0.116 0.000 1.051 75 V CA 2.000 64.145 62.300 -0.258 0.000 1.048 75 V CB -0.599 30.952 31.823 -0.453 0.000 0.666 75 V HN 0.417 nan 8.190 nan 0.000 0.456 76 E N 0.484 120.649 120.200 -0.057 0.000 2.077 76 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 76 E C 2.358 178.958 176.600 -0.001 0.000 0.989 76 E CA 1.225 57.643 56.400 0.030 0.000 0.800 76 E CB -0.155 29.644 29.700 0.164 0.000 0.746 76 E HN 0.277 nan 8.360 nan 0.000 0.452 77 R N -0.661 119.826 120.500 -0.023 0.000 2.115 77 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 77 R C 1.570 177.853 176.300 -0.028 0.000 1.111 77 R CA 1.051 57.131 56.100 -0.033 0.000 0.976 77 R CB -0.845 29.427 30.300 -0.048 0.000 0.870 77 R HN 0.406 nan 8.270 nan 0.000 0.445 78 G N 0.827 109.607 108.800 -0.034 0.000 2.153 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 78 G C -0.063 174.827 174.900 -0.017 0.000 0.994 78 G CA 0.603 45.687 45.100 -0.026 0.000 0.698 78 G HN 0.303 nan 8.290 nan 0.000 0.521 79 S N 0.370 116.058 115.700 -0.019 0.000 2.533 79 S HA 0.307 4.777 4.470 -0.000 0.000 0.282 79 S C 0.421 175.023 174.600 0.004 0.000 1.304 79 S CA 0.204 58.400 58.200 -0.008 0.000 1.063 79 S CB 1.132 64.325 63.200 -0.012 0.000 0.881 79 S HN 0.422 nan 8.310 nan 0.000 0.493 80 D N 3.365 123.771 120.400 0.011 0.000 2.498 80 D HA 0.253 4.893 4.640 -0.000 0.000 0.229 80 D C -0.163 176.150 176.300 0.022 0.000 1.188 80 D CA -0.287 53.723 54.000 0.015 0.000 1.028 80 D CB -0.378 40.431 40.800 0.016 0.000 1.087 80 D HN 0.265 nan 8.370 nan 0.000 0.510 81 V N 0.180 120.108 119.914 0.024 0.000 3.001 81 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 81 V C -0.345 175.762 176.094 0.022 0.000 1.099 81 V CA -0.962 61.356 62.300 0.029 0.000 0.989 81 V CB 2.269 34.114 31.823 0.036 0.000 1.040 81 V HN 0.054 nan 8.190 nan 0.000 0.434 82 E N 2.363 122.571 120.200 0.014 0.000 2.146 82 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 82 E C -0.559 176.040 176.600 -0.001 0.000 0.989 82 E CA -0.310 56.082 56.400 -0.013 0.000 0.799 82 E CB 1.721 31.386 29.700 -0.059 0.000 1.088 82 E HN 0.710 nan 8.360 nan 0.000 0.397 83 I N 4.506 125.077 120.570 0.002 0.000 2.436 83 I HA -0.035 4.135 4.170 -0.000 0.000 0.289 83 I C 1.528 177.630 176.117 -0.025 0.000 1.083 83 I CA 0.093 61.395 61.300 0.004 0.000 1.372 83 I CB 0.519 38.524 38.000 0.009 0.000 1.408 83 I HN 0.413 nan 8.210 nan 0.000 0.516 84 L N 4.551 125.767 121.223 -0.011 0.000 2.200 84 L HA 0.209 4.549 4.340 -0.000 0.000 0.200 84 L C 0.502 177.367 176.870 -0.009 0.000 1.072 84 L CA 0.764 55.595 54.840 -0.015 0.000 0.787 84 L CB 0.048 42.120 42.059 0.021 0.000 0.957 84 L HN 0.551 nan 8.230 nan 0.000 0.459 85 E N -0.619 119.580 120.200 -0.001 0.000 2.343 85 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 85 E C -1.475 175.119 176.600 -0.010 0.000 0.910 85 E CA -0.486 55.914 56.400 0.000 0.000 0.757 85 E CB 1.749 31.463 29.700 0.023 0.000 1.218 85 E HN -0.049 nan 8.360 nan 0.000 0.435 86 D N 3.509 123.894 120.400 -0.023 0.000 2.308 86 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 86 D C 0.388 176.693 176.300 0.008 0.000 1.127 86 D CA -0.052 53.928 54.000 -0.034 0.000 0.876 86 D CB 1.011 41.775 40.800 -0.060 0.000 1.176 86 D HN 0.517 nan 8.370 nan 0.000 0.446 87 L N 3.335 124.570 121.223 0.020 0.000 2.640 87 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 87 L C 1.405 178.383 176.870 0.180 0.000 1.123 87 L CA -0.116 54.795 54.840 0.119 0.000 0.900 87 L CB -0.174 42.006 42.059 0.203 0.000 1.146 87 L HN 0.610 nan 8.230 nan 0.000 0.484 88 K N 0.588 121.030 120.400 0.069 0.000 3.209 88 K HA -0.258 4.062 4.320 -0.000 0.000 0.289 88 K C -0.461 176.234 176.600 0.157 0.000 1.191 88 K CA 1.282 57.617 56.287 0.080 0.000 0.851 88 K CB -1.106 31.441 32.500 0.078 0.000 1.242 88 K HN 0.584 nan 8.250 nan 0.000 0.480 89 Y N -4.121 116.182 120.300 0.005 0.000 2.677 89 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 89 Y C 0.880 176.789 175.900 0.014 0.000 1.154 89 Y CA -0.698 57.408 58.100 0.010 0.000 1.070 89 Y CB 1.085 39.553 38.460 0.014 0.000 1.294 89 Y HN 0.029 nan 8.280 nan 0.000 0.475 90 G N 1.674 110.468 108.800 -0.009 0.000 2.283 90 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 90 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 90 G C -0.171 174.671 174.900 -0.096 0.000 1.029 90 G CA 0.258 45.298 45.100 -0.101 0.000 0.840 90 G HN 0.734 nan 8.290 nan 0.000 0.505 91 R N -0.022 120.451 120.500 -0.046 0.000 2.590 91 R HA 0.619 4.959 4.340 -0.000 0.000 0.274 91 R C 0.546 176.832 176.300 -0.025 0.000 1.061 91 R CA 1.348 57.425 56.100 -0.037 0.000 1.081 91 R CB 0.821 31.110 30.300 -0.019 0.000 0.984 91 R HN 1.264 nan 8.270 nan 0.000 0.448 92 A N 1.297 124.098 122.820 -0.032 0.000 2.582 92 A HA 0.451 4.771 4.320 -0.000 0.000 0.297 92 A C -1.154 176.401 177.584 -0.049 0.000 1.059 92 A CA -0.668 51.349 52.037 -0.032 0.000 0.705 92 A CB 1.623 20.606 19.000 -0.028 0.000 1.279 92 A HN 0.534 nan 8.150 nan 0.000 0.404 93 S N 0.384 116.054 115.700 -0.051 0.000 2.508 93 S HA 0.533 5.003 4.470 -0.000 0.000 0.284 93 S C -0.397 174.140 174.600 -0.104 0.000 1.192 93 S CA -0.366 57.793 58.200 -0.069 0.000 1.070 93 S CB 0.940 64.109 63.200 -0.052 0.000 1.004 93 S HN 0.963 nan 8.310 nan 0.000 0.493 94 L N 6.750 127.878 121.223 -0.159 0.000 2.295 94 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 94 L C -0.385 176.379 176.870 -0.177 0.000 1.079 94 L CA -0.182 54.531 54.840 -0.211 0.000 0.830 94 L CB 0.129 41.964 42.059 -0.374 0.000 1.200 94 L HN 0.436 nan 8.230 nan 0.000 0.438 95 V N 3.143 122.976 119.914 -0.135 0.000 2.713 95 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 95 V C -0.356 175.647 176.094 -0.152 0.000 1.052 95 V CA -1.061 61.161 62.300 -0.130 0.000 0.967 95 V CB 1.730 33.505 31.823 -0.080 0.000 1.019 95 V HN 0.672 nan 8.190 nan 0.000 0.459 96 L N 3.455 124.569 121.223 -0.180 0.000 2.275 96 L HA 0.879 5.219 4.340 -0.000 0.000 0.288 96 L C 0.189 177.010 176.870 -0.081 0.000 1.046 96 L CA 0.059 54.802 54.840 -0.162 0.000 0.805 96 L CB 0.598 42.516 42.059 -0.236 0.000 1.193 96 L HN 1.190 nan 8.230 nan 0.000 0.426 97 A N 4.163 126.953 122.820 -0.051 0.000 2.435 97 A HA 0.977 5.297 4.320 -0.000 0.000 0.304 97 A C -1.128 176.452 177.584 -0.006 0.000 1.064 97 A CA -0.134 51.888 52.037 -0.024 0.000 0.727 97 A CB 1.548 20.538 19.000 -0.017 0.000 1.284 97 A HN 1.021 nan 8.150 nan 0.000 0.415 98 A N 1.813 124.634 122.820 0.003 0.000 2.380 98 A HA 0.906 5.226 4.320 -0.000 0.000 0.315 98 A C -2.985 174.613 177.584 0.024 0.000 1.101 98 A CA -2.023 50.023 52.037 0.014 0.000 0.771 98 A CB 0.851 19.859 19.000 0.014 0.000 1.287 98 A HN 0.513 nan 8.150 nan 0.000 0.436 99 P HA 0.006 nan 4.420 nan 0.000 0.264 99 P C 0.656 177.984 177.300 0.045 0.000 1.183 99 P CA 0.413 63.543 63.100 0.051 0.000 0.763 99 P CB 0.487 32.222 31.700 0.057 0.000 0.807 100 E N 1.875 122.108 120.200 0.055 0.000 2.160 100 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 100 E C 0.224 176.847 176.600 0.037 0.000 0.991 100 E CA 1.394 57.813 56.400 0.032 0.000 0.810 100 E CB -0.506 29.197 29.700 0.004 0.000 0.742 100 E HN 0.309 nan 8.360 nan 0.000 0.466 101 D N 0.951 121.385 120.400 0.056 0.000 2.344 101 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 101 D C -0.386 175.935 176.300 0.035 0.000 1.159 101 D CA 0.227 54.255 54.000 0.047 0.000 0.859 101 D CB 0.381 41.214 40.800 0.055 0.000 0.925 101 D HN 0.066 nan 8.370 nan 0.000 0.510 102 S N -1.100 114.619 115.700 0.031 0.000 2.578 102 S HA 0.177 4.647 4.470 -0.000 0.000 0.283 102 S C 1.429 176.041 174.600 0.020 0.000 1.195 102 S CA -0.452 57.764 58.200 0.026 0.000 1.050 102 S CB 1.556 64.772 63.200 0.026 0.000 1.012 102 S HN -0.037 nan 8.310 nan 0.000 0.511 103 T N 3.769 118.334 114.554 0.018 0.000 2.951 103 T HA 0.137 4.487 4.350 -0.000 0.000 0.268 103 T C 0.584 175.293 174.700 0.015 0.000 1.073 103 T CA 0.659 62.768 62.100 0.016 0.000 1.134 103 T CB -0.404 68.473 68.868 0.015 0.000 0.884 103 T HN 0.593 nan 8.240 nan 0.000 0.479 104 I N 2.348 122.928 120.570 0.017 0.000 2.581 104 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 104 I C 1.325 177.451 176.117 0.016 0.000 1.129 104 I CA 0.385 61.695 61.300 0.018 0.000 1.397 104 I CB 0.618 38.630 38.000 0.020 0.000 1.399 104 I HN 0.065 nan 8.210 nan 0.000 0.537 105 R N 4.488 124.997 120.500 0.016 0.000 2.373 105 R HA 0.340 4.680 4.340 -0.000 0.000 0.221 105 R C 0.659 176.969 176.300 0.017 0.000 0.893 105 R CA -0.175 55.933 56.100 0.013 0.000 1.049 105 R CB 0.881 31.188 30.300 0.011 0.000 1.119 105 R HN 0.767 nan 8.270 nan 0.000 0.535 106 G N 0.372 109.187 108.800 0.023 0.000 2.684 106 G HA2 0.299 4.259 3.960 -0.000 0.000 0.290 106 G HA3 0.299 4.259 3.960 -0.000 0.000 0.290 106 G C -2.584 172.341 174.900 0.042 0.000 1.425 106 G CA -1.004 44.116 45.100 0.033 0.000 0.822 106 G HN -0.348 nan 8.290 nan 0.000 0.482 107 P HA -0.102 nan 4.420 nan 0.000 0.216 107 P C 1.674 179.000 177.300 0.043 0.000 1.150 107 P CA 1.473 64.612 63.100 0.064 0.000 0.843 107 P CB 0.270 32.005 31.700 0.058 0.000 0.787 108 E N -0.585 119.639 120.200 0.040 0.000 2.418 108 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 108 E C 0.534 177.149 176.600 0.024 0.000 1.026 108 E CA 1.076 57.495 56.400 0.030 0.000 0.862 108 E CB -0.831 28.887 29.700 0.028 0.000 0.799 108 E HN 0.282 nan 8.360 nan 0.000 0.518 109 D N 0.934 121.350 120.400 0.026 0.000 2.354 109 D HA 0.156 4.796 4.640 -0.000 0.000 0.209 109 D C 0.586 176.899 176.300 0.023 0.000 1.015 109 D CA -0.051 53.963 54.000 0.022 0.000 0.867 109 D CB 0.246 41.058 40.800 0.021 0.000 0.933 109 D HN 0.239 nan 8.370 nan 0.000 0.520 110 I N 4.248 124.834 120.570 0.028 0.000 2.578 110 I HA 0.036 4.205 4.170 -0.000 0.000 0.286 110 I C -1.801 174.330 176.117 0.023 0.000 1.126 110 I CA -1.131 60.187 61.300 0.029 0.000 1.380 110 I CB 0.181 38.206 38.000 0.041 0.000 1.408 110 I HN -0.201 nan 8.210 nan 0.000 0.532 111 P HA 0.238 nan 4.420 nan 0.000 0.281 111 P C -0.662 176.648 177.300 0.016 0.000 1.249 111 P CA -0.735 62.375 63.100 0.016 0.000 0.810 111 P CB 0.628 32.336 31.700 0.014 0.000 1.008 112 R N 0.597 121.105 120.500 0.013 0.000 2.537 112 R HA 0.245 4.585 4.340 -0.000 0.000 0.281 112 R C 1.320 177.628 176.300 0.013 0.000 0.988 112 R CA 1.247 57.354 56.100 0.013 0.000 1.077 112 R CB -0.802 29.504 30.300 0.009 0.000 0.932 112 R HN 0.918 nan 8.270 nan 0.000 0.409 113 G N 1.052 109.860 108.800 0.014 0.000 2.159 113 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 113 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 113 G C 0.275 175.183 174.900 0.014 0.000 0.977 113 G CA -0.018 45.090 45.100 0.013 0.000 0.652 113 G HN 0.904 nan 8.290 nan 0.000 0.531 114 A N -0.451 122.379 122.820 0.018 0.000 2.498 114 A HA 0.592 4.912 4.320 -0.000 0.000 0.239 114 A C 0.563 178.159 177.584 0.020 0.000 1.068 114 A CA 0.635 52.684 52.037 0.019 0.000 0.766 114 A CB 0.818 19.832 19.000 0.023 0.000 1.003 114 A HN 1.186 nan 8.150 nan 0.000 0.497 115 V N 3.911 123.835 119.914 0.018 0.000 2.370 115 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 115 V C -0.106 175.998 176.094 0.018 0.000 1.023 115 V CA -0.063 62.246 62.300 0.016 0.000 0.857 115 V CB 1.051 32.880 31.823 0.011 0.000 0.985 115 V HN 0.671 nan 8.190 nan 0.000 0.443 116 I N 4.343 124.924 120.570 0.020 0.000 2.362 116 I HA 0.639 4.809 4.170 -0.000 0.000 0.289 116 I C 0.451 176.577 176.117 0.015 0.000 0.994 116 I CA -0.429 60.882 61.300 0.018 0.000 1.158 116 I CB 1.714 39.727 38.000 0.021 0.000 1.315 116 I HN 0.653 nan 8.210 nan 0.000 0.451 117 A N 4.634 127.462 122.820 0.013 0.000 2.301 117 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 117 A C -0.132 177.462 177.584 0.015 0.000 1.185 117 A CA -0.219 51.824 52.037 0.011 0.000 0.830 117 A CB 1.081 20.088 19.000 0.012 0.000 1.112 117 A HN 0.659 nan 8.150 nan 0.000 0.508 118 T N 0.628 115.189 114.554 0.013 0.000 2.853 118 T HA 0.411 4.761 4.350 -0.000 0.000 0.311 118 T C 0.049 174.736 174.700 -0.021 0.000 1.307 118 T CA -0.379 61.740 62.100 0.032 0.000 1.019 118 T CB 1.311 70.216 68.868 0.062 0.000 1.264 118 T HN 0.646 nan 8.240 nan 0.000 0.497 119 E N 0.987 121.151 120.200 -0.060 0.000 2.476 119 E HA 0.182 4.532 4.350 -0.000 0.000 0.199 119 E C -0.623 175.650 176.600 -0.544 0.000 1.021 119 E CA 0.195 56.399 56.400 -0.326 0.000 0.907 119 E CB 0.413 29.824 29.700 -0.483 0.000 0.974 119 E HN 0.476 nan 8.360 nan 0.000 0.489 120 F N 1.481 121.406 119.950 -0.042 0.000 2.449 120 F HA 0.250 4.777 4.527 -0.000 0.000 0.329 120 F C -1.743 174.034 175.800 -0.038 0.000 1.245 120 F CA -2.235 55.737 58.000 -0.047 0.000 1.193 120 F CB 1.200 40.165 39.000 -0.060 0.000 1.425 120 F HN -0.080 nan 8.300 nan 0.000 0.544 121 P HA -0.085 nan 4.420 nan 0.000 0.221 121 P C 1.690 179.023 177.300 0.055 0.000 1.150 121 P CA 1.232 64.358 63.100 0.044 0.000 0.800 121 P CB 0.365 32.069 31.700 0.006 0.000 0.787 122 G N 0.546 109.380 108.800 0.057 0.000 2.394 122 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 122 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 122 G C 1.675 176.610 174.900 0.059 0.000 1.176 122 G CA 0.372 45.501 45.100 0.048 0.000 0.786 122 G HN 0.211 nan 8.290 nan 0.000 0.533 123 I N 1.131 121.746 120.570 0.075 0.000 2.226 123 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 123 I C 2.967 179.129 176.117 0.075 0.000 1.100 123 I CA 1.554 62.883 61.300 0.049 0.000 1.374 123 I CB -0.352 37.648 38.000 -0.001 0.000 1.057 123 I HN 0.120 nan 8.210 nan 0.000 0.413 124 T N -0.181 114.421 114.554 0.079 0.000 2.770 124 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 124 T C 1.797 176.579 174.700 0.137 0.000 1.039 124 T CA 0.964 63.115 62.100 0.086 0.000 1.142 124 T CB -0.191 68.710 68.868 0.056 0.000 0.868 124 T HN 0.297 nan 8.240 nan 0.000 0.435 125 E N 1.371 121.627 120.200 0.095 0.000 2.085 125 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 125 E C 2.182 178.835 176.600 0.089 0.000 0.994 125 E CA 1.055 57.504 56.400 0.080 0.000 0.801 125 E CB -0.414 29.317 29.700 0.052 0.000 0.743 125 E HN 0.441 nan 8.360 nan 0.000 0.453 126 N N 0.210 118.966 118.700 0.094 0.000 2.188 126 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 126 N C 1.787 177.380 175.510 0.138 0.000 1.018 126 N CA 0.918 54.022 53.050 0.091 0.000 0.858 126 N CB -0.290 38.241 38.487 0.073 0.000 0.989 126 N HN 0.188 nan 8.380 nan 0.000 0.426 127 Y N 0.752 121.080 120.300 0.048 0.000 2.181 127 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 127 Y C 1.652 177.612 175.900 0.100 0.000 1.146 127 Y CA 1.443 59.588 58.100 0.076 0.000 1.164 127 Y CB -0.180 38.266 38.460 -0.025 0.000 0.982 127 Y HN 0.086 nan 8.280 nan 0.000 0.515 128 L N -0.123 121.158 121.223 0.098 0.000 2.201 128 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 128 L C 2.321 179.185 176.870 -0.009 0.000 1.105 128 L CA 1.218 56.057 54.840 -0.000 0.000 0.775 128 L CB -0.445 41.660 42.059 0.076 0.000 0.913 128 L HN 0.130 nan 8.230 nan 0.000 0.440 129 R N -0.458 120.053 120.500 0.019 0.000 2.276 129 R HA -0.012 4.328 4.340 -0.000 0.000 0.196 129 R C 1.713 178.004 176.300 -0.014 0.000 0.961 129 R CA 0.286 56.389 56.100 0.006 0.000 1.024 129 R CB 0.190 30.500 30.300 0.016 0.000 0.940 129 R HN 0.303 nan 8.270 nan 0.000 0.480 130 E N -0.460 119.734 120.200 -0.011 0.000 2.400 130 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 130 E C 1.092 177.557 176.600 -0.225 0.000 1.012 130 E CA 0.733 57.084 56.400 -0.082 0.000 0.875 130 E CB 0.374 30.046 29.700 -0.048 0.000 0.859 130 E HN 0.533 nan 8.360 nan 0.000 0.498 131 H N -0.664 118.266 119.070 -0.233 0.000 2.750 131 H HA 0.180 4.736 4.556 -0.000 0.000 0.263 131 H C 0.725 175.961 175.328 -0.154 0.000 0.964 131 H CA 0.586 56.486 56.048 -0.247 0.000 1.205 131 H CB 1.350 30.836 29.762 -0.461 0.000 1.454 131 H HN 0.200 nan 8.280 nan 0.000 0.503 132 G N 2.018 110.806 108.800 -0.021 0.000 2.248 132 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 132 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 132 G C -0.176 174.719 174.900 -0.008 0.000 1.082 132 G CA 0.030 45.118 45.100 -0.018 0.000 0.863 132 G HN 0.268 nan 8.290 nan 0.000 0.495 133 I N 0.199 120.765 120.570 -0.007 0.000 2.354 133 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 133 I C -0.290 175.835 176.117 0.013 0.000 0.989 133 I CA -0.772 60.530 61.300 0.003 0.000 1.188 133 I CB 1.737 39.738 38.000 0.000 0.000 1.342 133 I HN 0.054 nan 8.210 nan 0.000 0.457 134 D N 6.462 126.871 120.400 0.014 0.000 2.500 134 D HA 0.557 5.197 4.640 -0.000 0.000 0.219 134 D C -0.669 175.643 176.300 0.021 0.000 1.137 134 D CA 0.033 54.042 54.000 0.016 0.000 0.946 134 D CB 0.550 41.357 40.800 0.011 0.000 1.022 134 D HN 0.604 nan 8.370 nan 0.000 0.518 135 A N 3.105 125.942 122.820 0.028 0.000 2.498 135 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 135 A C -0.157 177.445 177.584 0.030 0.000 1.075 135 A CA -0.809 51.246 52.037 0.030 0.000 0.714 135 A CB 1.219 20.244 19.000 0.041 0.000 1.299 135 A HN 0.399 nan 8.150 nan 0.000 0.407 136 E N -0.168 120.046 120.200 0.024 0.000 2.349 136 E HA 0.487 4.837 4.350 -0.000 0.000 0.262 136 E C -0.963 175.652 176.600 0.024 0.000 1.088 136 E CA -0.329 56.083 56.400 0.021 0.000 0.899 136 E CB 1.506 31.214 29.700 0.014 0.000 1.044 136 E HN 0.336 nan 8.360 nan 0.000 0.420 137 V N 2.595 122.522 119.914 0.022 0.000 2.531 137 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 137 V C -0.686 175.415 176.094 0.012 0.000 1.034 137 V CA -0.758 61.555 62.300 0.022 0.000 0.865 137 V CB 1.850 33.690 31.823 0.029 0.000 0.995 137 V HN 0.352 nan 8.190 nan 0.000 0.424 138 V N 3.937 123.856 119.914 0.008 0.000 2.487 138 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 138 V C -0.119 175.971 176.094 -0.006 0.000 1.028 138 V CA -0.650 61.650 62.300 0.000 0.000 0.860 138 V CB 1.875 33.698 31.823 -0.000 0.000 0.991 138 V HN 0.952 nan 8.190 nan 0.000 0.427 139 E N 4.764 124.954 120.200 -0.016 0.000 2.200 139 E HA 0.593 4.943 4.350 -0.000 0.000 0.283 139 E C -1.339 175.239 176.600 -0.037 0.000 1.015 139 E CA -0.414 55.967 56.400 -0.032 0.000 0.819 139 E CB 1.041 30.717 29.700 -0.040 0.000 1.081 139 E HN 0.576 nan 8.360 nan 0.000 0.397 140 L N 3.069 124.265 121.223 -0.046 0.000 2.322 140 L HA 0.316 4.656 4.340 -0.000 0.000 0.269 140 L C 1.254 178.085 176.870 -0.066 0.000 1.012 140 L CA -0.735 54.079 54.840 -0.043 0.000 0.815 140 L CB 1.901 43.944 42.059 -0.026 0.000 1.295 140 L HN 0.615 nan 8.230 nan 0.000 0.438 141 T N 0.052 114.574 114.554 -0.054 0.000 2.995 141 T HA 0.170 4.520 4.350 -0.000 0.000 0.269 141 T C 0.552 175.213 174.700 -0.065 0.000 1.091 141 T CA 0.904 62.967 62.100 -0.063 0.000 1.128 141 T CB 0.051 68.893 68.868 -0.044 0.000 0.891 141 T HN 0.853 nan 8.240 nan 0.000 0.492 142 G N -0.568 108.204 108.800 -0.047 0.000 2.315 142 G HA2 0.370 4.330 3.960 -0.000 0.000 0.294 142 G HA3 0.370 4.330 3.960 -0.000 0.000 0.294 142 G C -0.432 174.462 174.900 -0.011 0.000 1.300 142 G CA -0.212 44.869 45.100 -0.032 0.000 0.843 142 G HN 0.080 nan 8.290 nan 0.000 0.527 143 S N -0.963 114.739 115.700 0.002 0.000 3.581 143 S HA -0.282 4.188 4.470 -0.000 0.000 0.354 143 S C 1.958 176.571 174.600 0.021 0.000 1.059 143 S CA 2.368 60.577 58.200 0.015 0.000 1.060 143 S CB -1.774 61.437 63.200 0.018 0.000 0.908 143 S HN 2.217 nan 8.310 nan 0.000 0.475 144 T N -0.650 113.915 114.554 0.018 0.000 2.822 144 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 144 T C 1.331 176.051 174.700 0.033 0.000 1.064 144 T CA 1.647 63.761 62.100 0.023 0.000 1.131 144 T CB -0.452 68.431 68.868 0.025 0.000 0.858 144 T HN 0.669 nan 8.240 nan 0.000 0.483 145 E N 1.451 121.671 120.200 0.033 0.000 2.219 145 E HA -0.024 4.325 4.350 -0.000 0.000 0.198 145 E C 1.801 178.434 176.600 0.054 0.000 0.998 145 E CA 1.080 57.501 56.400 0.035 0.000 0.818 145 E CB -0.611 29.104 29.700 0.024 0.000 0.741 145 E HN 0.640 nan 8.360 nan 0.000 0.477 146 I N 0.107 120.718 120.570 0.069 0.000 3.783 146 I HA 0.079 4.249 4.170 -0.000 0.000 0.310 146 I C 2.073 178.271 176.117 0.135 0.000 1.274 146 I CA 0.207 61.583 61.300 0.125 0.000 1.294 146 I CB 0.055 38.130 38.000 0.125 0.000 1.051 146 I HN 0.083 nan 8.210 nan 0.000 0.435 147 A N 2.152 125.020 122.820 0.080 0.000 1.883 147 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 147 A C -0.039 177.581 177.584 0.060 0.000 1.186 147 A CA 1.858 53.928 52.037 0.054 0.000 0.624 147 A CB -1.816 17.204 19.000 0.033 0.000 0.822 147 A HN 0.242 nan 8.150 nan 0.000 0.444 148 P HA -0.156 nan 4.420 nan 0.000 0.215 148 P C 1.484 178.857 177.300 0.122 0.000 1.157 148 P CA 1.048 64.198 63.100 0.084 0.000 0.868 148 P CB -0.201 31.552 31.700 0.088 0.000 0.788 149 F N 1.293 121.241 119.950 -0.003 0.000 2.154 149 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 149 F C 1.788 177.583 175.800 -0.009 0.000 1.087 149 F CA 1.422 59.417 58.000 -0.009 0.000 1.274 149 F CB -0.847 38.145 39.000 -0.013 0.000 1.009 149 F HN -0.147 nan 8.300 nan 0.000 0.485 150 I N -2.932 117.562 120.570 -0.127 0.000 3.427 150 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 150 I C 1.420 177.460 176.117 -0.128 0.000 1.249 150 I CA 0.741 61.907 61.300 -0.224 0.000 1.421 150 I CB -0.683 37.243 38.000 -0.123 0.000 1.086 150 I HN 0.201 nan 8.210 nan 0.000 0.448 151 G N 1.677 110.440 108.800 -0.061 0.000 2.255 151 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 151 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 151 G C 0.332 175.218 174.900 -0.024 0.000 1.083 151 G CA 0.165 45.242 45.100 -0.038 0.000 0.826 151 G HN 0.250 nan 8.290 nan 0.000 0.493 152 V N -1.001 118.907 119.914 -0.011 0.000 2.949 152 V HA 0.657 4.777 4.120 -0.000 0.000 0.245 152 V C 1.483 177.578 176.094 0.002 0.000 1.086 152 V CA 2.145 64.441 62.300 -0.007 0.000 1.097 152 V CB 0.444 32.265 31.823 -0.004 0.000 0.762 152 V HN 1.623 nan 8.190 nan 0.000 0.470 153 A N -0.985 121.841 122.820 0.009 0.000 2.609 153 A HA 0.513 4.833 4.320 -0.000 0.000 0.291 153 A C -0.237 177.358 177.584 0.019 0.000 1.096 153 A CA -0.261 51.784 52.037 0.013 0.000 0.684 153 A CB 0.955 19.964 19.000 0.015 0.000 1.282 153 A HN 0.111 nan 8.150 nan 0.000 0.412 154 D N -0.326 120.085 120.400 0.019 0.000 2.327 154 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 154 D C 0.019 176.333 176.300 0.024 0.000 0.989 154 D CA 1.072 55.085 54.000 0.022 0.000 0.873 154 D CB 0.420 41.231 40.800 0.020 0.000 0.955 154 D HN 0.384 nan 8.370 nan 0.000 0.515 155 L N 0.720 121.955 121.223 0.021 0.000 2.376 155 L HA 0.514 4.854 4.340 -0.000 0.000 0.258 155 L C -0.560 176.317 176.870 0.013 0.000 1.013 155 L CA -1.129 53.720 54.840 0.016 0.000 0.822 155 L CB 2.908 44.975 42.059 0.013 0.000 1.388 155 L HN -0.152 nan 8.230 nan 0.000 0.413 156 I N -1.789 118.785 120.570 0.006 0.000 3.002 156 I HA 0.808 4.978 4.170 -0.000 0.000 0.310 156 I C -0.222 175.886 176.117 -0.014 0.000 1.087 156 I CA -0.427 60.876 61.300 0.005 0.000 1.017 156 I CB 2.499 40.508 38.000 0.016 0.000 1.226 156 I HN 0.631 nan 8.210 nan 0.000 0.443 157 T N -0.231 114.320 114.554 -0.006 0.000 2.925 157 T HA 0.681 5.031 4.350 -0.000 0.000 0.285 157 T C -0.771 173.942 174.700 0.021 0.000 1.021 157 T CA -0.368 61.721 62.100 -0.018 0.000 1.042 157 T CB 1.817 70.680 68.868 -0.009 0.000 1.037 157 T HN 0.812 nan 8.240 nan 0.000 0.481 158 D N -0.092 120.310 120.400 0.004 0.000 2.599 158 D HA 0.481 5.121 4.640 -0.000 0.000 0.252 158 D C -1.918 174.385 176.300 0.005 0.000 1.232 158 D CA -0.693 53.325 54.000 0.031 0.000 0.819 158 D CB 2.079 42.889 40.800 0.017 0.000 1.401 158 D HN 0.540 nan 8.370 nan 0.000 0.429 159 L N 2.236 123.478 121.223 0.032 0.000 2.324 159 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 159 L C -0.906 175.966 176.870 0.003 0.000 1.012 159 L CA -0.076 54.766 54.840 0.003 0.000 0.859 159 L CB 0.581 42.678 42.059 0.063 0.000 1.224 159 L HN 0.478 nan 8.230 nan 0.000 0.429 160 S N 0.825 116.515 115.700 -0.016 0.000 2.569 160 S HA 0.658 5.128 4.470 -0.000 0.000 0.280 160 S C 0.413 175.004 174.600 -0.015 0.000 1.111 160 S CA 0.043 58.238 58.200 -0.009 0.000 0.887 160 S CB 1.721 64.916 63.200 -0.009 0.000 1.095 160 S HN 0.513 nan 8.310 nan 0.000 0.476 161 S N 0.118 115.814 115.700 -0.007 0.000 2.527 161 S HA 0.225 4.695 4.470 -0.000 0.000 0.227 161 S C 0.773 175.370 174.600 -0.006 0.000 1.059 161 S CA 0.516 58.712 58.200 -0.007 0.000 0.919 161 S CB -0.518 62.682 63.200 0.000 0.000 0.805 161 S HN 1.246 nan 8.310 nan 0.000 0.500 162 T N -0.722 113.829 114.554 -0.005 0.000 2.823 162 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 162 T C 0.811 175.505 174.700 -0.010 0.000 0.998 162 T CA -0.207 61.889 62.100 -0.007 0.000 0.994 162 T CB 1.404 70.269 68.868 -0.004 0.000 0.960 162 T HN 0.185 nan 8.240 nan 0.000 0.448 163 G N 1.435 110.227 108.800 -0.013 0.000 3.234 163 G HA2 0.126 4.086 3.960 -0.000 0.000 0.221 163 G HA3 0.126 4.086 3.960 -0.000 0.000 0.221 163 G C 1.150 176.040 174.900 -0.017 0.000 1.229 163 G CA 0.425 45.515 45.100 -0.016 0.000 0.909 163 G HN 0.970 nan 8.290 nan 0.000 0.510 164 T N -3.057 111.490 114.554 -0.013 0.000 2.896 164 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 164 T C 2.306 177.001 174.700 -0.008 0.000 1.050 164 T CA 1.578 63.671 62.100 -0.012 0.000 1.140 164 T CB -0.387 68.475 68.868 -0.009 0.000 0.877 164 T HN 0.039 nan 8.240 nan 0.000 0.457 165 T N 2.629 117.181 114.554 -0.003 0.000 2.720 165 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 165 T C 1.881 176.582 174.700 0.002 0.000 1.037 165 T CA 1.322 63.422 62.100 0.001 0.000 1.144 165 T CB -0.585 68.286 68.868 0.005 0.000 0.864 165 T HN 0.272 nan 8.240 nan 0.000 0.444 166 L N 0.330 121.552 121.223 -0.002 0.000 2.046 166 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 166 L C 2.913 179.778 176.870 -0.009 0.000 1.077 166 L CA 1.429 56.267 54.840 -0.003 0.000 0.747 166 L CB -0.464 41.589 42.059 -0.010 0.000 0.896 166 L HN 0.117 nan 8.230 nan 0.000 0.432 167 R N -0.656 119.829 120.500 -0.025 0.000 2.120 167 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 167 R C 2.288 178.566 176.300 -0.036 0.000 1.123 167 R CA 1.316 57.383 56.100 -0.056 0.000 0.975 167 R CB -0.292 29.974 30.300 -0.057 0.000 0.866 167 R HN 0.402 nan 8.270 nan 0.000 0.446 168 M N 0.378 119.983 119.600 0.009 0.000 2.099 168 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 168 M C 1.099 177.471 176.300 0.120 0.000 1.067 168 M CA 1.364 56.695 55.300 0.051 0.000 1.124 168 M CB -0.136 32.476 32.600 0.019 0.000 1.353 168 M HN 0.066 nan 8.290 nan 0.000 0.410 169 N N -0.062 118.678 118.700 0.067 0.000 2.413 169 N HA -0.011 4.729 4.740 -0.000 0.000 0.207 169 N C -0.744 174.846 175.510 0.133 0.000 1.206 169 N CA 0.291 53.372 53.050 0.051 0.000 0.832 169 N CB -0.328 38.164 38.487 0.008 0.000 1.037 169 N HN 0.451 nan 8.380 nan 0.000 0.467 170 H N -0.075 118.969 119.070 -0.044 0.000 2.592 170 H HA -0.156 4.400 4.556 -0.000 0.000 0.323 170 H C -0.604 174.713 175.328 -0.017 0.000 1.117 170 H CA 0.387 56.417 56.048 -0.031 0.000 1.120 170 H CB -1.415 28.325 29.762 -0.036 0.000 1.561 170 H HN 0.266 nan 8.280 nan 0.000 0.409 171 L N 0.648 121.894 121.223 0.039 0.000 2.370 171 L HA 0.567 4.906 4.340 -0.000 0.000 0.266 171 L C 0.435 177.300 176.870 -0.009 0.000 1.002 171 L CA -0.714 54.139 54.840 0.021 0.000 0.818 171 L CB 2.633 44.705 42.059 0.022 0.000 1.325 171 L HN 0.145 nan 8.230 nan 0.000 0.418 172 R N 1.408 121.904 120.500 -0.007 0.000 2.534 172 R HA 0.595 4.935 4.340 -0.000 0.000 0.301 172 R C -1.350 174.942 176.300 -0.014 0.000 0.961 172 R CA -0.639 55.451 56.100 -0.016 0.000 0.871 172 R CB 2.034 32.326 30.300 -0.014 0.000 1.170 172 R HN 0.424 nan 8.270 nan 0.000 0.446 173 V N 6.889 126.792 119.914 -0.019 0.000 2.572 173 V HA 0.040 4.160 4.120 -0.000 0.000 0.291 173 V C 1.347 177.431 176.094 -0.016 0.000 1.039 173 V CA 0.404 62.691 62.300 -0.023 0.000 1.055 173 V CB 1.002 32.809 31.823 -0.026 0.000 0.969 173 V HN 0.808 nan 8.190 nan 0.000 0.482 174 I N 0.011 120.570 120.570 -0.018 0.000 4.139 174 I HA 0.560 4.730 4.170 -0.000 0.000 0.320 174 I C 0.354 176.472 176.117 0.003 0.000 1.290 174 I CA 0.342 61.640 61.300 -0.003 0.000 1.253 174 I CB 0.871 38.874 38.000 0.004 0.000 1.122 174 I HN 0.570 nan 8.210 nan 0.000 0.421 175 D N -0.048 120.339 120.400 -0.022 0.000 2.671 175 D HA 0.379 5.019 4.640 -0.000 0.000 0.273 175 D C -1.328 174.933 176.300 -0.065 0.000 1.264 175 D CA -0.154 53.838 54.000 -0.013 0.000 0.788 175 D CB 2.432 43.253 40.800 0.036 0.000 1.324 175 D HN -0.070 nan 8.370 nan 0.000 0.424 176 T N 1.705 116.236 114.554 -0.039 0.000 2.770 176 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 176 T C 1.382 176.034 174.700 -0.081 0.000 0.988 176 T CA -0.394 61.666 62.100 -0.068 0.000 0.957 176 T CB 0.893 69.745 68.868 -0.027 0.000 0.930 176 T HN 0.289 nan 8.240 nan 0.000 0.443 177 I N 2.646 123.099 120.570 -0.195 0.000 2.585 177 I HA 0.299 4.469 4.170 -0.000 0.000 0.254 177 I C 0.497 176.579 176.117 -0.059 0.000 1.129 177 I CA 0.731 61.898 61.300 -0.221 0.000 1.455 177 I CB 0.271 38.005 38.000 -0.442 0.000 1.111 177 I HN 0.351 nan 8.210 nan 0.000 0.433 178 L N -0.036 121.137 121.223 -0.083 0.000 2.643 178 L HA 0.377 4.717 4.340 -0.000 0.000 0.256 178 L C -1.654 175.195 176.870 -0.035 0.000 0.931 178 L CA -0.526 54.292 54.840 -0.037 0.000 0.895 178 L CB 2.226 44.227 42.059 -0.097 0.000 1.430 178 L HN -0.081 nan 8.230 nan 0.000 0.419 179 E N 2.452 122.670 120.200 0.031 0.000 2.133 179 E HA 0.428 4.778 4.350 -0.000 0.000 0.274 179 E C -1.238 175.403 176.600 0.068 0.000 0.930 179 E CA -0.405 56.005 56.400 0.016 0.000 0.770 179 E CB 2.021 31.723 29.700 0.002 0.000 1.104 179 E HN 0.458 nan 8.360 nan 0.000 0.403 180 S N 2.096 117.808 115.700 0.021 0.000 2.549 180 S HA 0.624 5.094 4.470 -0.000 0.000 0.297 180 S C -0.849 173.744 174.600 -0.011 0.000 1.115 180 S CA -0.412 57.819 58.200 0.053 0.000 1.059 180 S CB 1.475 64.666 63.200 -0.015 0.000 1.046 180 S HN 0.377 nan 8.310 nan 0.000 0.506 181 S N 2.022 117.711 115.700 -0.018 0.000 2.547 181 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 181 S C -1.420 173.107 174.600 -0.121 0.000 1.150 181 S CA -0.602 57.538 58.200 -0.099 0.000 0.850 181 S CB 1.127 64.261 63.200 -0.110 0.000 1.118 181 S HN 0.574 nan 8.310 nan 0.000 0.461 182 V N 4.878 124.633 119.914 -0.264 0.000 2.555 182 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 182 V C 0.035 176.046 176.094 -0.138 0.000 1.044 182 V CA -0.069 62.060 62.300 -0.285 0.000 1.026 182 V CB 0.869 32.268 31.823 -0.707 0.000 0.981 182 V HN 0.671 nan 8.190 nan 0.000 0.480 183 K N 3.737 124.109 120.400 -0.046 0.000 2.208 183 K HA 0.592 4.912 4.320 -0.000 0.000 0.247 183 K C -0.893 175.723 176.600 0.027 0.000 0.953 183 K CA -1.037 55.247 56.287 -0.005 0.000 0.837 183 K CB 2.578 35.093 32.500 0.024 0.000 1.131 183 K HN 0.447 nan 8.250 nan 0.000 0.431 184 L N 3.509 124.753 121.223 0.034 0.000 2.264 184 L HA 0.438 4.777 4.340 -0.000 0.000 0.289 184 L C -0.442 176.453 176.870 0.042 0.000 1.044 184 L CA -0.264 54.604 54.840 0.047 0.000 0.807 184 L CB 0.219 42.309 42.059 0.051 0.000 1.192 184 L HN 0.578 nan 8.230 nan 0.000 0.425 185 I N 2.371 122.970 120.570 0.049 0.000 2.797 185 I HA 1.001 5.171 4.170 -0.000 0.000 0.307 185 I C -0.512 175.640 176.117 0.057 0.000 1.033 185 I CA -0.896 60.433 61.300 0.049 0.000 1.071 185 I CB 2.032 40.064 38.000 0.052 0.000 1.255 185 I HN 0.682 nan 8.210 nan 0.000 0.445 186 A N 2.910 125.763 122.820 0.056 0.000 2.475 186 A HA 0.447 4.767 4.320 -0.000 0.000 0.301 186 A C -0.992 176.635 177.584 0.071 0.000 1.059 186 A CA -0.771 51.313 52.037 0.078 0.000 0.710 186 A CB 1.415 20.484 19.000 0.114 0.000 1.288 186 A HN 0.842 nan 8.150 nan 0.000 0.408 187 N N 1.393 120.142 118.700 0.082 0.000 2.497 187 N HA 0.032 4.772 4.740 -0.000 0.000 0.268 187 N C 0.965 176.530 175.510 0.092 0.000 1.171 187 N CA -0.098 52.998 53.050 0.076 0.000 0.948 187 N CB 0.832 39.362 38.487 0.072 0.000 1.069 187 N HN 0.763 nan 8.380 nan 0.000 0.460 188 R N 2.667 123.209 120.500 0.071 0.000 2.081 188 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 188 R C 1.536 177.898 176.300 0.104 0.000 1.131 188 R CA 1.418 57.565 56.100 0.077 0.000 0.960 188 R CB 0.050 30.376 30.300 0.042 0.000 0.856 188 R HN 0.728 nan 8.270 nan 0.000 0.436 189 E N -0.486 119.760 120.200 0.077 0.000 2.107 189 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 189 E C 1.750 178.390 176.600 0.066 0.000 0.982 189 E CA 1.082 57.521 56.400 0.064 0.000 0.809 189 E CB 0.148 29.875 29.700 0.045 0.000 0.756 189 E HN 0.217 nan 8.360 nan 0.000 0.459 190 S N -0.115 115.628 115.700 0.071 0.000 2.382 190 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 190 S C 1.559 176.192 174.600 0.055 0.000 1.027 190 S CA 1.020 59.251 58.200 0.052 0.000 0.991 190 S CB -0.373 62.859 63.200 0.055 0.000 0.823 190 S HN 0.415 nan 8.310 nan 0.000 0.469 191 Y N 2.032 122.336 120.300 0.006 0.000 2.145 191 Y HA -0.100 4.449 4.550 -0.000 0.000 0.286 191 Y C 2.388 178.290 175.900 0.003 0.000 1.145 191 Y CA 1.223 59.326 58.100 0.004 0.000 1.148 191 Y CB -0.554 37.910 38.460 0.007 0.000 0.981 191 Y HN 0.236 nan 8.280 nan 0.000 0.507 192 A N -1.159 121.761 122.820 0.167 0.000 2.172 192 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 192 A C 1.929 179.508 177.584 -0.007 0.000 1.154 192 A CA 1.864 53.958 52.037 0.094 0.000 0.701 192 A CB -1.041 18.024 19.000 0.109 0.000 0.789 192 A HN 0.592 nan 8.150 nan 0.000 0.465 193 T N -4.408 110.126 114.554 -0.032 0.000 2.971 193 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 193 T C 0.726 175.379 174.700 -0.077 0.000 1.022 193 T CA 0.322 62.397 62.100 -0.041 0.000 0.980 193 T CB 0.092 68.950 68.868 -0.016 0.000 1.044 193 T HN 0.358 nan 8.240 nan 0.000 0.501 194 K N 1.581 121.903 120.400 -0.130 0.000 3.209 194 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 194 K C 1.403 177.851 176.600 -0.254 0.000 1.109 194 K CA 0.195 56.395 56.287 -0.146 0.000 0.968 194 K CB 0.863 33.303 32.500 -0.099 0.000 0.732 194 K HN 0.262 nan 8.250 nan 0.000 0.450 195 S N -0.462 115.013 115.700 -0.375 0.000 2.382 195 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 195 S C 2.053 176.466 174.600 -0.311 0.000 1.027 195 S CA 1.358 59.196 58.200 -0.603 0.000 0.991 195 S CB -0.475 62.358 63.200 -0.612 0.000 0.823 195 S HN 0.435 nan 8.310 nan 0.000 0.469 196 G N 2.057 110.747 108.800 -0.182 0.000 2.511 196 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 196 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 196 G C 1.364 176.213 174.900 -0.085 0.000 1.218 196 G CA 1.067 46.107 45.100 -0.100 0.000 0.788 196 G HN 0.527 nan 8.290 nan 0.000 0.560 197 I N 0.925 121.436 120.570 -0.099 0.000 2.315 197 I HA -0.023 4.147 4.170 -0.000 0.000 0.248 197 I C 2.588 178.637 176.117 -0.112 0.000 1.117 197 I CA 0.665 61.898 61.300 -0.111 0.000 1.404 197 I CB -0.245 37.671 38.000 -0.140 0.000 1.071 197 I HN 0.242 nan 8.210 nan 0.000 0.419 198 I N 0.408 120.910 120.570 -0.115 0.000 2.163 198 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 198 I C 2.325 178.434 176.117 -0.014 0.000 1.085 198 I CA 1.306 62.567 61.300 -0.064 0.000 1.347 198 I CB -0.499 37.460 38.000 -0.068 0.000 1.044 198 I HN 0.221 nan 8.210 nan 0.000 0.408 199 E N 0.335 120.517 120.200 -0.030 0.000 2.150 199 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 199 E C 1.938 178.550 176.600 0.021 0.000 0.985 199 E CA 0.985 57.400 56.400 0.025 0.000 0.814 199 E CB -0.196 29.515 29.700 0.019 0.000 0.752 199 E HN 0.567 nan 8.360 nan 0.000 0.466 200 E N 0.530 120.731 120.200 0.002 0.000 2.077 200 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 200 E C 2.106 178.722 176.600 0.026 0.000 0.989 200 E CA 0.734 57.148 56.400 0.023 0.000 0.800 200 E CB -0.006 29.715 29.700 0.036 0.000 0.746 200 E HN 0.093 nan 8.360 nan 0.000 0.452 201 L N 1.029 122.252 121.223 -0.000 0.000 2.131 201 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 201 L C 2.465 179.352 176.870 0.028 0.000 1.087 201 L CA 1.459 56.303 54.840 0.008 0.000 0.767 201 L CB -0.398 41.648 42.059 -0.023 0.000 0.917 201 L HN 0.012 nan 8.230 nan 0.000 0.441 202 R N -1.151 119.371 120.500 0.036 0.000 2.083 202 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 202 R C 1.999 178.325 176.300 0.043 0.000 1.137 202 R CA 2.167 58.297 56.100 0.049 0.000 0.951 202 R CB -0.388 29.955 30.300 0.072 0.000 0.851 202 R HN 0.411 nan 8.270 nan 0.000 0.434 203 T N -0.627 113.951 114.554 0.041 0.000 2.708 203 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 203 T C 1.717 176.437 174.700 0.034 0.000 1.037 203 T CA 1.325 63.447 62.100 0.036 0.000 1.146 203 T CB -0.623 68.266 68.868 0.035 0.000 0.865 203 T HN 0.565 nan 8.240 nan 0.000 0.435 204 G N 1.499 110.321 108.800 0.037 0.000 2.491 204 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 204 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 204 G C 1.551 176.470 174.900 0.033 0.000 1.180 204 G CA 0.690 45.812 45.100 0.036 0.000 0.774 204 G HN 0.481 nan 8.290 nan 0.000 0.562 205 I N 0.120 120.712 120.570 0.036 0.000 2.226 205 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 205 I C 2.884 179.024 176.117 0.038 0.000 1.100 205 I CA 1.206 62.529 61.300 0.038 0.000 1.374 205 I CB -0.240 37.787 38.000 0.045 0.000 1.057 205 I HN 0.147 nan 8.210 nan 0.000 0.413 206 R N 1.050 121.571 120.500 0.036 0.000 2.115 206 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 206 R C 2.270 178.586 176.300 0.027 0.000 1.111 206 R CA 1.458 57.577 56.100 0.032 0.000 0.976 206 R CB -0.393 29.924 30.300 0.030 0.000 0.870 206 R HN 0.408 nan 8.270 nan 0.000 0.445 207 G N 0.110 108.925 108.800 0.026 0.000 2.422 207 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 207 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 207 G C 1.389 176.301 174.900 0.019 0.000 1.146 207 G CA 0.763 45.876 45.100 0.022 0.000 0.769 207 G HN 0.201 nan 8.290 nan 0.000 0.547 208 V N 1.294 121.220 119.914 0.020 0.000 2.295 208 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 208 V C 2.801 178.906 176.094 0.018 0.000 1.049 208 V CA 1.725 64.034 62.300 0.016 0.000 1.024 208 V CB -0.431 31.399 31.823 0.013 0.000 0.648 208 V HN 0.404 nan 8.190 nan 0.000 0.447 209 I N 0.301 120.887 120.570 0.027 0.000 2.286 209 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 209 I C 1.955 178.087 176.117 0.026 0.000 1.115 209 I CA 1.533 62.853 61.300 0.034 0.000 1.392 209 I CB -0.517 37.510 38.000 0.044 0.000 1.065 209 I HN 0.299 nan 8.210 nan 0.000 0.418 210 D N 0.910 121.323 120.400 0.022 0.000 2.363 210 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 210 D C 2.013 178.323 176.300 0.016 0.000 0.994 210 D CA 0.956 54.967 54.000 0.018 0.000 0.890 210 D CB 0.170 40.980 40.800 0.017 0.000 0.906 210 D HN 0.385 nan 8.370 nan 0.000 0.530 211 A N 0.804 123.632 122.820 0.015 0.000 2.095 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.212 211 A C 1.091 178.681 177.584 0.011 0.000 1.162 211 A CA -0.073 51.971 52.037 0.011 0.000 0.753 211 A CB -0.213 18.792 19.000 0.008 0.000 0.840 211 A HN 0.144 nan 8.150 nan 0.000 0.468 212 E N 0.128 120.336 120.200 0.013 0.000 2.652 212 E HA 0.244 4.594 4.350 -0.000 0.000 0.255 212 E C 1.039 177.647 176.600 0.014 0.000 0.952 212 E CA 1.002 57.410 56.400 0.013 0.000 0.947 212 E CB -0.494 29.217 29.700 0.019 0.000 0.912 212 E HN 0.998 nan 8.360 nan 0.000 0.489 213 G N 3.657 112.464 108.800 0.012 0.000 2.168 213 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 213 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 213 G C -0.228 174.681 174.900 0.015 0.000 0.977 213 G CA 0.611 45.719 45.100 0.014 0.000 0.659 213 G HN 0.510 nan 8.290 nan 0.000 0.533 214 K N 0.318 120.726 120.400 0.013 0.000 2.159 214 K HA 0.687 5.007 4.320 -0.000 0.000 0.266 214 K C 0.303 176.910 176.600 0.012 0.000 0.975 214 K CA -0.590 55.706 56.287 0.014 0.000 0.865 214 K CB 1.605 34.114 32.500 0.014 0.000 1.087 214 K HN 0.173 nan 8.250 nan 0.000 0.446 215 R N 1.413 121.921 120.500 0.014 0.000 2.795 215 R HA 0.422 4.762 4.340 -0.000 0.000 0.275 215 R C -0.750 175.556 176.300 0.011 0.000 0.981 215 R CA -1.288 54.818 56.100 0.010 0.000 0.917 215 R CB 1.218 31.526 30.300 0.014 0.000 1.202 215 R HN 0.392 nan 8.270 nan 0.000 0.469 216 L N 1.932 123.154 121.223 -0.002 0.000 2.261 216 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 216 L C -0.712 176.160 176.870 0.004 0.000 1.059 216 L CA -0.315 54.520 54.840 -0.007 0.000 0.816 216 L CB 1.231 43.254 42.059 -0.061 0.000 1.191 216 L HN 0.253 nan 8.230 nan 0.000 0.431 217 V N 6.668 126.602 119.914 0.033 0.000 2.481 217 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 217 V C 0.225 176.360 176.094 0.068 0.000 1.042 217 V CA -0.366 61.957 62.300 0.039 0.000 0.928 217 V CB 1.529 33.374 31.823 0.037 0.000 0.986 217 V HN 0.747 nan 8.190 nan 0.000 0.462 218 M N 6.755 126.388 119.600 0.055 0.000 2.464 218 M HA 0.765 5.245 4.480 -0.000 0.000 0.308 218 M C -1.286 175.045 176.300 0.052 0.000 1.127 218 M CA -0.672 54.676 55.300 0.080 0.000 0.913 218 M CB 2.174 34.807 32.600 0.055 0.000 1.689 218 M HN 0.589 nan 8.290 nan 0.000 0.445 219 L N -0.153 121.101 121.223 0.052 0.000 2.518 219 L HA 0.716 5.056 4.340 -0.000 0.000 0.257 219 L C -1.421 175.464 176.870 0.025 0.000 0.980 219 L CA -0.797 54.061 54.840 0.030 0.000 0.837 219 L CB 1.700 43.771 42.059 0.019 0.000 1.410 219 L HN 0.476 nan 8.230 nan 0.000 0.410 220 N N 1.703 120.413 118.700 0.017 0.000 2.456 220 N HA 0.754 5.494 4.740 -0.000 0.000 0.288 220 N C -1.230 174.283 175.510 0.005 0.000 1.059 220 N CA -0.169 52.888 53.050 0.011 0.000 0.946 220 N CB 2.389 40.882 38.487 0.010 0.000 1.150 220 N HN 0.856 nan 8.380 nan 0.000 0.479 221 I N -0.155 120.416 120.570 0.002 0.000 2.913 221 I HA 0.212 4.382 4.170 -0.000 0.000 0.302 221 I C -1.013 175.102 176.117 -0.003 0.000 1.246 221 I CA -0.759 60.540 61.300 -0.002 0.000 1.010 221 I CB 2.205 40.202 38.000 -0.005 0.000 1.259 221 I HN 0.293 nan 8.210 nan 0.000 0.434 222 D N 4.826 125.224 120.400 -0.004 0.000 2.372 222 D HA 0.119 4.759 4.640 -0.000 0.000 0.243 222 D C 0.816 177.112 176.300 -0.006 0.000 1.121 222 D CA -0.278 53.720 54.000 -0.004 0.000 0.898 222 D CB 1.281 42.079 40.800 -0.004 0.000 1.202 222 D HN 0.421 nan 8.370 nan 0.000 0.428 223 R N 1.925 122.421 120.500 -0.006 0.000 2.127 223 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 223 R C 1.833 178.128 176.300 -0.008 0.000 1.134 223 R CA 1.136 57.231 56.100 -0.007 0.000 0.975 223 R CB -0.101 30.195 30.300 -0.007 0.000 0.865 223 R HN 0.515 nan 8.270 nan 0.000 0.447 224 K N -0.490 119.905 120.400 -0.007 0.000 2.504 224 K HA -0.045 4.275 4.320 -0.000 0.000 0.195 224 K C 0.331 176.926 176.600 -0.008 0.000 1.036 224 K CA 0.945 57.228 56.287 -0.007 0.000 0.984 224 K CB 0.088 32.584 32.500 -0.006 0.000 0.788 224 K HN 0.049 nan 8.250 nan 0.000 0.488 225 N N 0.635 119.330 118.700 -0.009 0.000 2.184 225 N HA 0.022 4.762 4.740 -0.000 0.000 0.206 225 N C 1.232 176.736 175.510 -0.011 0.000 1.151 225 N CA -0.094 52.951 53.050 -0.010 0.000 0.878 225 N CB 0.172 38.654 38.487 -0.009 0.000 1.014 225 N HN 0.033 nan 8.380 nan 0.000 0.512 226 L N 2.217 123.433 121.223 -0.012 0.000 2.189 226 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 226 L C 1.657 178.519 176.870 -0.014 0.000 1.097 226 L CA 1.751 56.583 54.840 -0.014 0.000 0.764 226 L CB -0.389 41.661 42.059 -0.015 0.000 0.900 226 L HN 0.192 nan 8.230 nan 0.000 0.436 227 D N -1.263 119.130 120.400 -0.013 0.000 2.178 227 D HA -0.268 4.372 4.640 -0.000 0.000 0.202 227 D C 2.179 178.472 176.300 -0.012 0.000 0.974 227 D CA 1.191 55.184 54.000 -0.012 0.000 0.841 227 D CB -0.312 40.482 40.800 -0.010 0.000 0.953 227 D HN 0.368 nan 8.370 nan 0.000 0.478 228 R N 0.159 120.652 120.500 -0.012 0.000 2.210 228 R HA 0.119 4.459 4.340 -0.000 0.000 0.203 228 R C 2.279 178.571 176.300 -0.014 0.000 1.010 228 R CA 0.105 56.198 56.100 -0.013 0.000 1.008 228 R CB 0.161 30.453 30.300 -0.013 0.000 0.923 228 R HN -0.023 nan 8.270 nan 0.000 0.469 229 V N 0.784 120.690 119.914 -0.014 0.000 2.343 229 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 229 V C 2.369 178.455 176.094 -0.013 0.000 1.051 229 V CA 1.981 64.272 62.300 -0.014 0.000 1.036 229 V CB -0.534 31.280 31.823 -0.014 0.000 0.654 229 V HN 0.357 nan 8.190 nan 0.000 0.451 230 R N 0.218 120.710 120.500 -0.014 0.000 2.136 230 R HA -0.282 4.058 4.340 -0.000 0.000 0.242 230 R C 2.303 178.596 176.300 -0.011 0.000 1.131 230 R CA 2.237 58.328 56.100 -0.014 0.000 0.937 230 R CB -0.590 29.702 30.300 -0.014 0.000 0.863 230 R HN 0.499 nan 8.270 nan 0.000 0.435 231 A N 0.652 123.466 122.820 -0.010 0.000 1.902 231 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 231 A C 2.240 179.819 177.584 -0.008 0.000 1.181 231 A CA 1.343 53.374 52.037 -0.009 0.000 0.623 231 A CB -0.500 18.495 19.000 -0.009 0.000 0.818 231 A HN 0.379 nan 8.150 nan 0.000 0.443 232 L N -1.194 120.023 121.223 -0.011 0.000 2.141 232 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 232 L C 1.044 177.910 176.870 -0.007 0.000 1.094 232 L CA 1.030 55.863 54.840 -0.012 0.000 0.763 232 L CB -0.354 41.695 42.059 -0.017 0.000 0.908 232 L HN 0.653 nan 8.230 nan 0.000 0.437 233 M N -2.915 116.682 119.600 -0.004 0.000 2.031 233 M HA 0.382 4.862 4.480 -0.000 0.000 0.273 233 M C -2.464 173.837 176.300 0.002 0.000 0.904 233 M CA -1.605 53.696 55.300 0.002 0.000 0.963 233 M CB 1.526 34.130 32.600 0.007 0.000 1.707 233 M HN -0.316 nan 8.290 nan 0.000 0.427 234 P HA 0.120 nan 4.420 nan 0.000 0.225 234 P C 1.074 178.378 177.300 0.007 0.000 1.156 234 P CA 1.488 64.590 63.100 0.003 0.000 0.787 234 P CB 0.137 31.839 31.700 0.003 0.000 0.802 235 G N -0.070 108.737 108.800 0.013 0.000 2.633 235 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 235 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 235 G C 0.931 175.842 174.900 0.018 0.000 1.310 235 G CA 0.432 45.544 45.100 0.020 0.000 0.914 235 G HN 0.120 nan 8.290 nan 0.000 0.569 236 M N -1.167 118.447 119.600 0.022 0.000 2.156 236 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 236 M C 2.554 178.862 176.300 0.014 0.000 1.067 236 M CA 2.454 57.765 55.300 0.019 0.000 1.131 236 M CB -0.299 32.314 32.600 0.023 0.000 1.368 236 M HN 0.583 nan 8.290 nan 0.000 0.416 237 T N -1.379 113.183 114.554 0.013 0.000 3.075 237 T HA 0.363 4.713 4.350 -0.000 0.000 0.251 237 T C 0.380 175.081 174.700 0.002 0.000 0.979 237 T CA 0.596 62.700 62.100 0.007 0.000 1.033 237 T CB 1.242 70.114 68.868 0.007 0.000 1.104 237 T HN 0.482 nan 8.240 nan 0.000 0.473 238 G N 2.163 110.963 108.800 -0.001 0.000 2.411 238 G HA2 0.502 4.462 3.960 -0.000 0.000 0.295 238 G HA3 0.502 4.462 3.960 -0.000 0.000 0.295 238 G C -3.296 171.592 174.900 -0.019 0.000 1.542 238 G CA -0.950 44.144 45.100 -0.009 0.000 0.814 238 G HN -0.058 nan 8.290 nan 0.000 0.557 239 P HA 0.312 nan 4.420 nan 0.000 0.271 239 P C 0.022 177.255 177.300 -0.113 0.000 1.216 239 P CA 0.185 63.251 63.100 -0.057 0.000 0.776 239 P CB 0.912 32.586 31.700 -0.044 0.000 0.881 240 T N 1.935 116.352 114.554 -0.229 0.000 2.869 240 T HA 0.336 4.686 4.350 -0.000 0.000 0.295 240 T C 0.144 174.656 174.700 -0.313 0.000 0.987 240 T CA -0.228 61.666 62.100 -0.343 0.000 1.109 240 T CB 0.491 68.947 68.868 -0.687 0.000 0.932 240 T HN 0.145 nan 8.240 nan 0.000 0.518 241 V N 2.717 122.520 119.914 -0.186 0.000 2.588 241 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 241 V C -0.263 175.784 176.094 -0.077 0.000 1.042 241 V CA -0.833 61.398 62.300 -0.114 0.000 0.877 241 V CB 2.016 33.797 31.823 -0.070 0.000 0.996 241 V HN 0.969 nan 8.190 nan 0.000 0.425 242 S N 1.884 117.556 115.700 -0.047 0.000 2.549 242 S HA 0.551 5.021 4.470 -0.000 0.000 0.280 242 S C -0.759 173.837 174.600 -0.007 0.000 1.109 242 S CA -0.724 57.466 58.200 -0.017 0.000 0.905 242 S CB 2.155 65.358 63.200 0.005 0.000 1.081 242 S HN 0.857 nan 8.310 nan 0.000 0.477 243 E N 1.239 121.437 120.200 -0.003 0.000 2.392 243 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 243 E C -1.074 175.529 176.600 0.004 0.000 1.024 243 E CA -0.093 56.306 56.400 -0.001 0.000 0.903 243 E CB 0.546 30.245 29.700 -0.001 0.000 0.963 243 E HN 0.331 nan 8.360 nan 0.000 0.432 244 V N 5.593 125.510 119.914 0.004 0.000 2.483 244 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 244 V C -0.100 175.997 176.094 0.005 0.000 1.035 244 V CA -0.805 61.500 62.300 0.007 0.000 0.896 244 V CB 1.432 33.260 31.823 0.008 0.000 0.986 244 V HN 0.602 nan 8.190 nan 0.000 0.447 245 L N 5.441 126.667 121.223 0.005 0.000 2.268 245 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 245 L C 0.562 177.435 176.870 0.004 0.000 1.064 245 L CA 0.330 55.172 54.840 0.004 0.000 0.824 245 L CB 0.520 42.581 42.059 0.004 0.000 1.202 245 L HN 0.973 nan 8.230 nan 0.000 0.433 246 S N 0.529 116.231 115.700 0.003 0.000 4.140 246 S HA 0.349 4.819 4.470 -0.000 0.000 0.286 246 S C 0.200 174.801 174.600 0.002 0.000 1.074 246 S CA -0.664 57.538 58.200 0.002 0.000 1.289 246 S CB 1.401 64.603 63.200 0.003 0.000 1.584 246 S HN 0.457 nan 8.310 nan 0.000 0.675 247 D N 0.894 121.295 120.400 0.001 0.000 2.369 247 D HA 0.226 4.866 4.640 -0.000 0.000 0.231 247 D C 0.622 176.922 176.300 0.000 0.000 0.967 247 D CA 0.552 54.552 54.000 0.001 0.000 0.905 247 D CB -0.296 40.504 40.800 0.001 0.000 1.044 247 D HN 0.319 nan 8.370 nan 0.000 0.487 248 N N -0.126 118.574 118.700 0.000 0.000 2.385 248 N HA 0.244 4.984 4.740 -0.000 0.000 0.291 248 N C 0.191 175.700 175.510 -0.001 0.000 1.298 248 N CA 0.034 53.084 53.050 -0.001 0.000 0.955 248 N CB 0.569 39.055 38.487 -0.001 0.000 1.096 248 N HN -0.069 nan 8.380 nan 0.000 0.543 249 G N -0.144 108.655 108.800 -0.002 0.000 3.286 249 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 249 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 249 G C -0.880 174.019 174.900 -0.002 0.000 0.974 249 G CA -0.315 44.784 45.100 -0.002 0.000 1.635 249 G HN 0.319 nan 8.290 nan 0.000 0.535 250 V N 2.346 122.260 119.914 -0.001 0.000 2.439 250 V HA 0.527 4.646 4.120 -0.000 0.000 0.282 250 V C 0.512 176.605 176.094 -0.001 0.000 1.039 250 V CA -0.588 61.711 62.300 -0.001 0.000 0.913 250 V CB 1.298 33.122 31.823 0.001 0.000 0.983 250 V HN 0.554 nan 8.190 nan 0.000 0.460 251 V N 1.888 121.800 119.914 -0.002 0.000 2.960 251 V HA 1.020 5.140 4.120 -0.000 0.000 0.315 251 V C -0.033 176.061 176.094 -0.000 0.000 1.087 251 V CA -0.979 61.318 62.300 -0.004 0.000 0.982 251 V CB 1.800 33.617 31.823 -0.011 0.000 1.039 251 V HN 1.015 nan 8.190 nan 0.000 0.437 252 A N 2.478 125.299 122.820 0.002 0.000 2.304 252 A HA 0.878 5.198 4.320 -0.000 0.000 0.323 252 A C -0.631 176.949 177.584 -0.006 0.000 1.195 252 A CA -0.642 51.404 52.037 0.015 0.000 0.826 252 A CB 1.372 20.395 19.000 0.038 0.000 1.184 252 A HN 1.351 nan 8.150 nan 0.000 0.496 253 V N 4.757 124.672 119.914 0.002 0.000 2.588 253 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 253 V C -0.368 175.743 176.094 0.030 0.000 1.042 253 V CA -0.539 61.739 62.300 -0.036 0.000 0.877 253 V CB 1.523 33.332 31.823 -0.025 0.000 0.996 253 V HN 1.100 nan 8.190 nan 0.000 0.425 254 H N 2.541 121.611 119.070 0.000 0.000 2.895 254 H HA 0.944 5.500 4.556 -0.000 0.000 0.373 254 H C -0.993 174.336 175.328 0.002 0.000 1.174 254 H CA -0.851 55.197 56.048 0.001 0.000 1.144 254 H CB 2.592 32.356 29.762 0.002 0.000 1.793 254 H HN 0.858 nan 8.280 nan 0.000 0.551 255 A N 1.990 124.935 122.820 0.208 0.000 2.604 255 A HA 0.440 4.760 4.320 -0.000 0.000 0.295 255 A C -1.127 176.514 177.584 0.096 0.000 1.067 255 A CA -0.690 51.422 52.037 0.126 0.000 0.683 255 A CB 1.667 20.701 19.000 0.055 0.000 1.281 255 A HN 0.434 nan 8.150 nan 0.000 0.407 256 V N 1.622 121.580 119.914 0.073 0.000 2.521 256 V HA 0.435 4.554 4.120 -0.000 0.000 0.286 256 V C 0.395 176.511 176.094 0.036 0.000 1.034 256 V CA 0.383 62.710 62.300 0.046 0.000 1.045 256 V CB 0.717 32.562 31.823 0.037 0.000 0.974 256 V HN 1.447 nan 8.190 nan 0.000 0.480 257 V N 2.050 121.982 119.914 0.030 0.000 2.925 257 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 257 V C -0.701 175.408 176.094 0.025 0.000 1.104 257 V CA -0.936 61.380 62.300 0.027 0.000 0.954 257 V CB 2.139 33.979 31.823 0.028 0.000 1.022 257 V HN 0.763 nan 8.190 nan 0.000 0.427 258 D N 2.708 123.123 120.400 0.025 0.000 2.302 258 D HA 0.277 4.917 4.640 -0.000 0.000 0.248 258 D C 1.251 177.569 176.300 0.030 0.000 1.094 258 D CA -0.082 53.933 54.000 0.025 0.000 0.897 258 D CB 1.403 42.216 40.800 0.023 0.000 1.200 258 D HN 0.690 nan 8.370 nan 0.000 0.429 259 E N 2.576 122.793 120.200 0.029 0.000 2.114 259 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 259 E C 1.538 178.164 176.600 0.044 0.000 1.008 259 E CA 1.046 57.467 56.400 0.034 0.000 0.810 259 E CB -0.083 29.632 29.700 0.025 0.000 0.739 259 E HN 0.561 nan 8.360 nan 0.000 0.456 260 K N 0.952 121.375 120.400 0.038 0.000 2.103 260 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 260 K C 1.745 178.381 176.600 0.061 0.000 1.048 260 K CA 1.652 57.965 56.287 0.044 0.000 0.930 260 K CB 0.050 32.569 32.500 0.032 0.000 0.716 260 K HN 0.149 nan 8.250 nan 0.000 0.444 261 E N 0.259 120.491 120.200 0.052 0.000 2.230 261 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 261 E C 1.959 178.598 176.600 0.065 0.000 0.987 261 E CA 0.851 57.281 56.400 0.050 0.000 0.841 261 E CB 0.029 29.748 29.700 0.032 0.000 0.783 261 E HN 0.293 nan 8.360 nan 0.000 0.481 262 V N 0.152 120.113 119.914 0.078 0.000 2.332 262 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 262 V C 2.091 178.253 176.094 0.113 0.000 1.055 262 V CA 1.634 63.982 62.300 0.081 0.000 1.038 262 V CB -0.685 31.184 31.823 0.076 0.000 0.651 262 V HN 0.164 nan 8.190 nan 0.000 0.450 263 F N 2.695 122.648 119.950 0.005 0.000 2.075 263 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 263 F C 2.317 178.120 175.800 0.004 0.000 1.113 263 F CA 2.267 60.270 58.000 0.004 0.000 1.218 263 F CB -0.771 38.231 39.000 0.003 0.000 0.984 263 F HN 0.188 nan 8.300 nan 0.000 0.472 264 N N 0.829 119.467 118.700 -0.103 0.000 2.104 264 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 264 N C 1.940 177.349 175.510 -0.169 0.000 1.024 264 N CA 1.638 54.575 53.050 -0.189 0.000 0.853 264 N CB -0.927 37.539 38.487 -0.035 0.000 1.008 264 N HN 0.383 nan 8.380 nan 0.000 0.424 265 L N 1.285 122.458 121.223 -0.084 0.000 2.017 265 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 265 L C 2.029 178.851 176.870 -0.081 0.000 1.073 265 L CA 1.293 56.097 54.840 -0.059 0.000 0.745 265 L CB -0.675 41.374 42.059 -0.016 0.000 0.894 265 L HN 0.102 nan 8.230 nan 0.000 0.432 266 I N 0.209 120.724 120.570 -0.090 0.000 2.151 266 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 266 I C 2.180 178.215 176.117 -0.136 0.000 1.080 266 I CA 1.603 62.850 61.300 -0.089 0.000 1.339 266 I CB -0.631 37.337 38.000 -0.053 0.000 1.039 266 I HN 0.440 nan 8.210 nan 0.000 0.409 267 N N 0.722 119.273 118.700 -0.248 0.000 2.069 267 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 267 N C 1.897 177.325 175.510 -0.136 0.000 1.031 267 N CA 1.235 54.146 53.050 -0.232 0.000 0.852 267 N CB -0.479 37.798 38.487 -0.350 0.000 1.018 267 N HN 0.275 nan 8.380 nan 0.000 0.423 268 R N 1.106 121.534 120.500 -0.120 0.000 2.083 268 R HA 0.018 4.358 4.340 -0.000 0.000 0.237 268 R C 2.477 178.744 176.300 -0.055 0.000 1.137 268 R CA 0.639 56.694 56.100 -0.075 0.000 0.951 268 R CB -1.289 28.975 30.300 -0.061 0.000 0.851 268 R HN 0.335 nan 8.270 nan 0.000 0.434 269 L N 0.936 122.128 121.223 -0.052 0.000 2.046 269 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 269 L C 2.368 179.218 176.870 -0.033 0.000 1.077 269 L CA 1.261 56.081 54.840 -0.035 0.000 0.747 269 L CB -0.462 41.581 42.059 -0.026 0.000 0.896 269 L HN 0.036 nan 8.230 nan 0.000 0.432 270 K N 0.403 120.777 120.400 -0.043 0.000 2.097 270 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 270 K C 2.121 178.702 176.600 -0.032 0.000 1.049 270 K CA 1.513 57.779 56.287 -0.035 0.000 0.933 270 K CB -0.538 31.937 32.500 -0.042 0.000 0.717 270 K HN 0.288 nan 8.250 nan 0.000 0.442 271 A N 0.545 123.341 122.820 -0.039 0.000 2.119 271 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 271 A C 2.001 179.570 177.584 -0.024 0.000 1.153 271 A CA 0.855 52.873 52.037 -0.032 0.000 0.692 271 A CB -0.028 18.950 19.000 -0.038 0.000 0.799 271 A HN 0.065 nan 8.150 nan 0.000 0.458 272 V N -1.402 118.497 119.914 -0.024 0.000 3.621 272 V HA 0.348 4.468 4.120 -0.000 0.000 0.285 272 V C 1.622 177.707 176.094 -0.015 0.000 1.346 272 V CA 0.888 63.176 62.300 -0.019 0.000 1.104 272 V CB -0.266 31.546 31.823 -0.019 0.000 0.913 272 V HN 0.941 nan 8.190 nan 0.000 0.432 273 G N 0.405 109.196 108.800 -0.015 0.000 2.179 273 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 273 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 273 G C 0.355 175.250 174.900 -0.009 0.000 0.990 273 G CA 0.012 45.106 45.100 -0.011 0.000 0.646 273 G HN 0.952 nan 8.290 nan 0.000 0.517 274 A N 0.741 123.554 122.820 -0.010 0.000 2.477 274 A HA 0.671 4.991 4.320 -0.000 0.000 0.246 274 A C 0.864 178.445 177.584 -0.005 0.000 1.078 274 A CA 1.070 53.103 52.037 -0.007 0.000 0.770 274 A CB 0.134 19.130 19.000 -0.007 0.000 1.011 274 A HN 1.365 nan 8.150 nan 0.000 0.494 275 R N 1.182 121.681 120.500 -0.000 0.000 2.855 275 R HA 0.578 4.918 4.340 -0.000 0.000 0.266 275 R C -1.480 174.824 176.300 0.006 0.000 1.034 275 R CA -0.569 55.532 56.100 0.002 0.000 0.944 275 R CB 0.893 31.194 30.300 0.002 0.000 1.219 275 R HN 0.537 nan 8.270 nan 0.000 0.474 276 D N 0.783 121.188 120.400 0.008 0.000 2.828 276 D HA -0.141 4.499 4.640 -0.000 0.000 0.241 276 D C -0.518 175.790 176.300 0.013 0.000 1.142 276 D CA 0.904 54.910 54.000 0.010 0.000 0.755 276 D CB -1.113 39.693 40.800 0.010 0.000 1.014 276 D HN 0.461 nan 8.370 nan 0.000 0.420 277 I N 0.770 121.348 120.570 0.013 0.000 2.352 277 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 277 I C 0.867 176.994 176.117 0.017 0.000 1.036 277 I CA -0.397 60.913 61.300 0.016 0.000 1.336 277 I CB 0.750 38.759 38.000 0.014 0.000 1.407 277 I HN -0.033 nan 8.210 nan 0.000 0.497 278 L N 6.848 128.082 121.223 0.018 0.000 2.346 278 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 278 L C -0.663 176.214 176.870 0.012 0.000 1.007 278 L CA -1.037 53.811 54.840 0.013 0.000 0.818 278 L CB 2.076 44.140 42.059 0.007 0.000 1.284 278 L HN 0.231 nan 8.230 nan 0.000 0.424 279 V N 3.444 123.364 119.914 0.010 0.000 2.378 279 V HA 0.463 4.583 4.120 -0.000 0.000 0.288 279 V C -0.163 175.931 176.094 -0.001 0.000 1.016 279 V CA -0.550 61.755 62.300 0.008 0.000 0.840 279 V CB 2.075 33.908 31.823 0.016 0.000 0.994 279 V HN 0.453 nan 8.190 nan 0.000 0.431 280 V N 7.396 127.304 119.914 -0.011 0.000 2.604 280 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 280 V C -2.197 173.886 176.094 -0.019 0.000 1.043 280 V CA -1.848 60.440 62.300 -0.021 0.000 0.888 280 V CB 2.557 34.355 31.823 -0.041 0.000 0.995 280 V HN 0.718 nan 8.190 nan 0.000 0.429 281 P HA 0.376 nan 4.420 nan 0.000 0.275 281 P C -0.949 176.342 177.300 -0.015 0.000 1.228 281 P CA -0.080 63.013 63.100 -0.012 0.000 0.786 281 P CB 1.204 32.898 31.700 -0.010 0.000 0.927 282 I N 1.790 122.354 120.570 -0.010 0.000 2.406 282 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 282 I C 1.656 177.770 176.117 -0.004 0.000 0.999 282 I CA -0.439 60.856 61.300 -0.009 0.000 1.124 282 I CB 2.053 40.050 38.000 -0.005 0.000 1.289 282 I HN 0.429 nan 8.210 nan 0.000 0.441 283 E N 5.442 125.639 120.200 -0.004 0.000 2.051 283 E HA 0.095 4.445 4.350 -0.000 0.000 0.189 283 E C 0.271 176.873 176.600 0.003 0.000 0.979 283 E CA 0.889 57.288 56.400 -0.002 0.000 0.803 283 E CB 0.570 30.269 29.700 -0.002 0.000 0.761 283 E HN 0.493 nan 8.360 nan 0.000 0.451 284 R N -0.013 120.490 120.500 0.005 0.000 2.673 284 R HA 0.518 4.858 4.340 -0.000 0.000 0.281 284 R C -1.088 175.218 176.300 0.010 0.000 0.991 284 R CA -0.521 55.584 56.100 0.009 0.000 0.896 284 R CB 2.082 32.389 30.300 0.012 0.000 1.201 284 R HN -0.002 nan 8.270 nan 0.000 0.457 285 I N 3.934 124.511 120.570 0.013 0.000 2.498 285 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 285 I C -0.555 175.572 176.117 0.016 0.000 1.032 285 I CA -0.924 60.384 61.300 0.014 0.000 1.073 285 I CB 2.018 40.026 38.000 0.014 0.000 1.251 285 I HN 0.366 nan 8.210 nan 0.000 0.426 286 I N 6.011 126.591 120.570 0.016 0.000 2.448 286 I HA 0.380 4.550 4.170 -0.000 0.000 0.281 286 I C -1.864 174.263 176.117 0.016 0.000 1.027 286 I CA -1.490 59.820 61.300 0.017 0.000 1.111 286 I CB 0.430 38.440 38.000 0.017 0.000 1.236 286 I HN 0.399 nan 8.210 nan 0.000 0.452 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.108 63.100 0.014 0.000 0.800 287 P CB 0.000 31.708 31.700 0.013 0.000 0.726