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 3eth_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQVCVLGNG QLGRMLRQAG EPLGIAVWPV GLDAEPAAVP FQQSVITAEI DATA SEQUENCE ERWPETALTR QLARHPAFVN RDVFPIIADR LTQKQLFDKL HLPTAPWQLL DATA SEQUENCE AERSEWPAVF DRLGELAIVK RRTGGYDGRG QWRLRANETE QLPAECYGEC DATA SEQUENCE IVEQGINFSG EVSLVGARGF DGSTVFYPLT HNLHQDGILR TSVAFPQANA DATA SEQUENCE QQQARAEEML SAIMQELGYV GVMAMECFVT PQGLLINELA PRVHNSGHWT DATA SEQUENCE QNGASISQFE LHLRAITDLP LPQPVVNNPS VMINLIGSDV NYDWLKLPLV DATA SEQUENCE HLHWYDKEVR PGRKVGHLNL TDSDTSRLTA TLEALIPLLP PEYASGVIWA DATA SEQUENCE QSKFG 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 3.944 124.363 120.400 0.031 0.000 2.382 2 K HA 0.203 4.521 4.320 -0.003 0.000 0.286 2 K C -0.594 176.043 176.600 0.062 0.000 1.062 2 K CA -0.038 56.273 56.287 0.040 0.000 1.000 2 K CB 0.238 32.753 32.500 0.025 0.000 0.954 2 K HN 0.492 nan 8.250 nan 0.000 0.470 3 Q N 2.261 122.116 119.800 0.092 0.000 2.310 3 Q HA 0.398 4.736 4.340 -0.003 0.000 0.270 3 Q C -0.876 175.215 176.000 0.153 0.000 1.025 3 Q CA -0.796 55.105 55.803 0.164 0.000 0.772 3 Q CB 2.495 31.357 28.738 0.206 0.000 1.253 3 Q HN 0.303 nan 8.270 nan 0.000 0.450 4 V N 1.686 121.695 119.914 0.158 0.000 2.656 4 V HA 0.454 4.573 4.120 -0.003 0.000 0.307 4 V C -0.443 175.767 176.094 0.193 0.000 1.051 4 V CA -0.662 61.716 62.300 0.130 0.000 0.893 4 V CB 2.217 34.084 31.823 0.073 0.000 0.999 4 V HN 0.857 nan 8.190 nan 0.000 0.426 5 C N 4.142 123.529 119.300 0.146 0.000 2.382 5 C HA 0.766 5.225 4.460 -0.003 0.000 0.327 5 C C 0.053 175.051 174.990 0.014 0.000 1.250 5 C CA -0.610 58.484 59.018 0.127 0.000 1.707 5 C CB 1.310 29.074 27.740 0.041 0.000 2.272 5 C HN 0.647 nan 8.230 nan 0.000 0.506 6 V N 4.639 124.553 119.914 -0.001 0.000 2.409 6 V HA 0.321 4.439 4.120 -0.003 0.000 0.291 6 V C -0.185 175.822 176.094 -0.145 0.000 1.020 6 V CA -0.519 61.749 62.300 -0.053 0.000 0.848 6 V CB 1.445 33.261 31.823 -0.010 0.000 0.990 6 V HN 0.693 nan 8.190 nan 0.000 0.430 7 L N 5.322 126.382 121.223 -0.270 0.000 2.418 7 L HA 0.715 5.053 4.340 -0.003 0.000 0.274 7 L C 0.531 177.247 176.870 -0.258 0.000 1.135 7 L CA 1.364 55.978 54.840 -0.377 0.000 0.870 7 L CB -0.033 41.617 42.059 -0.681 0.000 1.154 7 L HN 1.047 nan 8.230 nan 0.000 0.462 8 G N 3.760 112.438 108.800 -0.204 0.000 2.885 8 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.685 8 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.685 8 G C -0.155 174.682 174.900 -0.105 0.000 1.216 8 G CA -0.215 44.800 45.100 -0.142 0.000 0.790 8 G HN 0.793 nan 8.290 nan 0.000 0.631 9 N N 0.156 118.801 118.700 -0.091 0.000 2.251 9 N HA 0.331 5.069 4.740 -0.003 0.000 0.217 9 N C 1.318 176.776 175.510 -0.088 0.000 1.124 9 N CA 0.219 53.223 53.050 -0.076 0.000 0.843 9 N CB 0.224 38.675 38.487 -0.060 0.000 1.024 9 N HN 0.835 nan 8.380 nan 0.000 0.501 10 G N 0.002 108.737 108.800 -0.109 0.000 2.532 10 G HA2 -0.028 3.931 3.960 -0.003 0.000 0.291 10 G HA3 -0.028 3.931 3.960 -0.003 0.000 0.291 10 G C 0.926 175.708 174.900 -0.198 0.000 1.349 10 G CA -0.176 44.840 45.100 -0.141 0.000 1.038 10 G HN 0.227 nan 8.290 nan 0.000 0.518 11 Q N -0.720 118.895 119.800 -0.308 0.000 2.226 11 Q HA -0.072 4.266 4.340 -0.003 0.000 0.204 11 Q C 2.261 178.012 176.000 -0.415 0.000 0.975 11 Q CA 1.101 56.595 55.803 -0.515 0.000 0.866 11 Q CB -0.424 27.585 28.738 -1.214 0.000 0.915 11 Q HN 0.544 nan 8.270 nan 0.000 0.440 12 L N 0.656 121.731 121.223 -0.246 0.000 2.093 12 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 12 L C 2.566 179.386 176.870 -0.083 0.000 1.085 12 L CA 1.169 55.964 54.840 -0.075 0.000 0.755 12 L CB -0.840 41.240 42.059 0.036 0.000 0.904 12 L HN 0.369 nan 8.230 nan 0.000 0.435 13 G N -0.129 108.606 108.800 -0.109 0.000 2.408 13 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.217 13 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.217 13 G C 1.743 176.560 174.900 -0.139 0.000 1.150 13 G CA 0.506 45.553 45.100 -0.088 0.000 0.776 13 G HN 0.278 nan 8.290 nan 0.000 0.542 14 R N -0.191 120.198 120.500 -0.185 0.000 2.081 14 R HA 0.045 4.383 4.340 -0.003 0.000 0.235 14 R C 2.390 178.528 176.300 -0.270 0.000 1.131 14 R CA 1.396 57.381 56.100 -0.192 0.000 0.960 14 R CB -0.322 29.869 30.300 -0.182 0.000 0.856 14 R HN 0.355 nan 8.270 nan 0.000 0.436 15 M N 0.474 119.807 119.600 -0.445 0.000 2.319 15 M HA -0.084 4.395 4.480 -0.003 0.000 0.265 15 M C 2.121 178.007 176.300 -0.689 0.000 1.068 15 M CA 1.125 55.957 55.300 -0.781 0.000 1.118 15 M CB 0.036 31.749 32.600 -1.479 0.000 1.395 15 M HN 0.204 nan 8.290 nan 0.000 0.435 16 L N -0.567 120.465 121.223 -0.317 0.000 2.072 16 L HA -0.177 4.161 4.340 -0.003 0.000 0.205 16 L C 2.667 179.496 176.870 -0.068 0.000 1.079 16 L CA 1.223 56.061 54.840 -0.004 0.000 0.752 16 L CB -0.511 41.616 42.059 0.114 0.000 0.906 16 L HN 0.279 nan 8.230 nan 0.000 0.436 17 R N -0.057 120.367 120.500 -0.128 0.000 2.096 17 R HA -0.187 4.152 4.340 -0.003 0.000 0.235 17 R C 2.249 178.465 176.300 -0.140 0.000 1.127 17 R CA 1.438 57.448 56.100 -0.149 0.000 0.968 17 R CB -0.077 30.116 30.300 -0.179 0.000 0.861 17 R HN 0.418 nan 8.270 nan 0.000 0.440 18 Q N -0.365 119.345 119.800 -0.150 0.000 2.124 18 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 18 Q C 2.120 178.073 176.000 -0.079 0.000 0.977 18 Q CA 1.645 57.380 55.803 -0.113 0.000 0.850 18 Q CB -0.075 28.586 28.738 -0.127 0.000 0.901 18 Q HN 0.458 nan 8.270 nan 0.000 0.429 19 A N 0.640 123.417 122.820 -0.073 0.000 1.930 19 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 19 A C 2.242 179.830 177.584 0.006 0.000 1.175 19 A CA 1.507 53.547 52.037 0.005 0.000 0.627 19 A CB -0.928 18.132 19.000 0.099 0.000 0.815 19 A HN 0.472 nan 8.150 nan 0.000 0.443 20 G N -0.617 108.173 108.800 -0.017 0.000 2.421 20 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.217 20 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.217 20 G C 1.376 176.249 174.900 -0.045 0.000 1.143 20 G CA 0.973 46.059 45.100 -0.024 0.000 0.784 20 G HN 0.658 nan 8.290 nan 0.000 0.541 21 E N 0.932 121.092 120.200 -0.068 0.000 2.065 21 E HA -0.164 4.184 4.350 -0.003 0.000 0.201 21 E C -0.130 176.447 176.600 -0.038 0.000 1.016 21 E CA 1.504 57.864 56.400 -0.068 0.000 0.818 21 E CB -0.347 29.305 29.700 -0.079 0.000 0.749 21 E HN 0.331 nan 8.360 nan 0.000 0.453 22 P HA -0.082 nan 4.420 nan 0.000 0.226 22 P C 0.790 178.088 177.300 -0.004 0.000 1.153 22 P CA 0.945 64.040 63.100 -0.009 0.000 0.777 22 P CB 0.044 31.744 31.700 0.001 0.000 0.794 23 L N -2.453 118.768 121.223 -0.004 0.000 2.591 23 L HA 0.246 4.585 4.340 -0.003 0.000 0.228 23 L C 1.319 178.188 176.870 -0.003 0.000 1.133 23 L CA 0.625 55.467 54.840 0.002 0.000 0.880 23 L CB -0.904 41.160 42.059 0.009 0.000 1.033 23 L HN 0.113 nan 8.230 nan 0.000 0.450 24 G N 1.333 110.126 108.800 -0.012 0.000 2.137 24 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.237 24 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.237 24 G C 0.027 174.919 174.900 -0.014 0.000 1.002 24 G CA -0.196 44.897 45.100 -0.012 0.000 0.702 24 G HN 0.318 nan 8.290 nan 0.000 0.515 25 I N 1.122 121.676 120.570 -0.026 0.000 2.355 25 I HA 0.579 4.747 4.170 -0.003 0.000 0.288 25 I C 0.723 176.789 176.117 -0.085 0.000 0.999 25 I CA -0.712 60.571 61.300 -0.029 0.000 1.163 25 I CB 1.822 39.815 38.000 -0.013 0.000 1.316 25 I HN 0.250 nan 8.210 nan 0.000 0.454 26 A N 7.226 129.987 122.820 -0.098 0.000 2.350 26 A HA 0.556 4.875 4.320 -0.003 0.000 0.293 26 A C -0.257 177.100 177.584 -0.378 0.000 1.231 26 A CA -0.241 51.643 52.037 -0.254 0.000 0.883 26 A CB 0.098 19.031 19.000 -0.112 0.000 1.133 26 A HN 0.485 nan 8.150 nan 0.000 0.533 27 V N 2.921 122.522 119.914 -0.522 0.000 2.417 27 V HA 0.350 4.469 4.120 -0.003 0.000 0.291 27 V C -0.896 174.821 176.094 -0.629 0.000 1.024 27 V CA -0.364 61.695 62.300 -0.402 0.000 0.861 27 V CB 0.956 32.667 31.823 -0.187 0.000 0.985 27 V HN 0.905 nan 8.190 nan 0.000 0.436 28 W N 6.367 127.650 121.300 -0.027 0.000 2.299 28 W HA 0.504 5.162 4.660 -0.003 0.000 0.319 28 W C -2.510 173.975 176.519 -0.057 0.000 1.008 28 W CA -2.263 55.058 57.345 -0.039 0.000 1.384 28 W CB 1.281 30.718 29.460 -0.039 0.000 1.220 28 W HN 0.331 nan 8.180 nan 0.000 0.402 29 P HA 0.122 nan 4.420 nan 0.000 0.281 29 P C -0.754 176.570 177.300 0.038 0.000 1.252 29 P CA -0.146 62.970 63.100 0.026 0.000 0.778 29 P CB 1.562 33.250 31.700 -0.021 0.000 0.895 30 V N 3.880 123.780 119.914 -0.024 0.000 2.407 30 V HA 0.745 4.864 4.120 -0.003 0.000 0.291 30 V C 0.154 176.186 176.094 -0.102 0.000 1.018 30 V CA -0.427 61.840 62.300 -0.053 0.000 0.842 30 V CB 1.069 32.845 31.823 -0.079 0.000 0.996 30 V HN 0.653 nan 8.190 nan 0.000 0.426 31 G N 4.627 113.381 108.800 -0.076 0.000 2.569 31 G HA2 0.365 4.324 3.960 -0.003 0.000 0.249 31 G HA3 0.365 4.324 3.960 -0.003 0.000 0.249 31 G C 0.646 175.481 174.900 -0.108 0.000 1.216 31 G CA -0.598 44.451 45.100 -0.085 0.000 0.845 31 G HN 0.923 nan 8.290 nan 0.000 0.568 32 L N 0.314 121.472 121.223 -0.109 0.000 2.187 32 L HA -0.068 4.270 4.340 -0.003 0.000 0.213 32 L C 2.103 178.929 176.870 -0.073 0.000 1.100 32 L CA 1.419 56.191 54.840 -0.114 0.000 0.765 32 L CB -0.137 41.889 42.059 -0.056 0.000 0.904 32 L HN 0.697 nan 8.230 nan 0.000 0.437 33 D N -0.415 119.955 120.400 -0.049 0.000 2.328 33 D HA 0.076 4.714 4.640 -0.003 0.000 0.221 33 D C 0.811 177.092 176.300 -0.032 0.000 1.072 33 D CA 0.013 53.996 54.000 -0.030 0.000 0.850 33 D CB -0.050 40.741 40.800 -0.015 0.000 0.922 33 D HN 0.112 nan 8.370 nan 0.000 0.516 34 A N 0.549 123.341 122.820 -0.048 0.000 2.425 34 A HA 0.239 4.557 4.320 -0.003 0.000 0.242 34 A C 0.308 177.876 177.584 -0.027 0.000 1.077 34 A CA -0.297 51.718 52.037 -0.037 0.000 0.781 34 A CB 0.179 19.152 19.000 -0.045 0.000 1.020 34 A HN 0.130 nan 8.150 nan 0.000 0.494 35 E N 2.368 122.559 120.200 -0.016 0.000 2.129 35 E HA 0.244 4.592 4.350 -0.003 0.000 0.283 35 E C -1.708 174.902 176.600 0.016 0.000 1.080 35 E CA -2.157 54.241 56.400 -0.004 0.000 0.867 35 E CB 0.665 30.359 29.700 -0.010 0.000 1.056 35 E HN 0.316 nan 8.360 nan 0.000 0.404 36 P HA -0.220 nan 4.420 nan 0.000 0.218 36 P C 0.689 178.071 177.300 0.137 0.000 1.146 36 P CA 1.418 64.626 63.100 0.180 0.000 0.813 36 P CB 0.121 31.955 31.700 0.222 0.000 0.778 37 A N -0.127 122.717 122.820 0.040 0.000 2.172 37 A HA 0.115 4.433 4.320 -0.003 0.000 0.216 37 A C 2.127 179.657 177.584 -0.090 0.000 1.154 37 A CA 1.480 53.496 52.037 -0.034 0.000 0.701 37 A CB -0.997 17.988 19.000 -0.025 0.000 0.789 37 A HN 0.260 nan 8.150 nan 0.000 0.465 38 A N -0.937 121.835 122.820 -0.080 0.000 2.348 38 A HA 0.515 4.833 4.320 -0.003 0.000 0.224 38 A C 0.295 177.767 177.584 -0.186 0.000 1.227 38 A CA 0.089 52.051 52.037 -0.124 0.000 0.885 38 A CB 0.174 19.123 19.000 -0.086 0.000 0.933 38 A HN 0.234 nan 8.150 nan 0.000 0.506 39 V N 0.990 120.808 119.914 -0.160 0.000 2.459 39 V HA 0.331 4.449 4.120 -0.003 0.000 0.295 39 V C -2.489 173.419 176.094 -0.310 0.000 1.029 39 V CA -1.644 60.545 62.300 -0.186 0.000 0.874 39 V CB 1.525 33.381 31.823 0.055 0.000 0.985 39 V HN 0.158 nan 8.190 nan 0.000 0.438 40 P HA 0.119 nan 4.420 nan 0.000 0.225 40 P C 0.693 177.875 177.300 -0.196 0.000 1.768 40 P CA -0.206 62.680 63.100 -0.357 0.000 0.943 40 P CB -0.491 30.957 31.700 -0.419 0.000 1.936 41 F N -0.676 119.193 119.950 -0.135 0.000 2.259 41 F HA -0.051 4.475 4.527 -0.003 0.000 0.298 41 F C 1.845 177.630 175.800 -0.025 0.000 1.088 41 F CA 0.923 58.845 58.000 -0.130 0.000 1.358 41 F CB -1.274 37.602 39.000 -0.207 0.000 1.040 41 F HN -0.035 nan 8.300 nan 0.000 0.505 42 Q N 0.655 120.398 119.800 -0.096 0.000 2.224 42 Q HA -0.165 4.173 4.340 -0.003 0.000 0.203 42 Q C 1.168 177.201 176.000 0.055 0.000 0.970 42 Q CA 1.597 57.432 55.803 0.055 0.000 0.865 42 Q CB -0.210 28.473 28.738 -0.092 0.000 0.922 42 Q HN 0.779 nan 8.270 nan 0.000 0.445 43 Q N -1.231 118.567 119.800 -0.003 0.000 2.201 43 Q HA 0.338 4.676 4.340 -0.003 0.000 0.236 43 Q C -0.261 175.771 176.000 0.054 0.000 0.857 43 Q CA -0.269 55.545 55.803 0.018 0.000 1.025 43 Q CB 1.157 29.884 28.738 -0.018 0.000 1.124 43 Q HN -0.148 nan 8.270 nan 0.000 0.473 44 S N -0.391 115.357 115.700 0.079 0.000 2.661 44 S HA 0.572 5.040 4.470 -0.003 0.000 0.285 44 S C -0.770 173.890 174.600 0.099 0.000 1.138 44 S CA -0.729 57.528 58.200 0.094 0.000 0.855 44 S CB 2.019 65.275 63.200 0.093 0.000 1.136 44 S HN 0.137 nan 8.310 nan 0.000 0.484 45 V N 2.193 122.167 119.914 0.100 0.000 2.465 45 V HA 0.444 4.562 4.120 -0.003 0.000 0.279 45 V C -0.508 175.638 176.094 0.087 0.000 1.045 45 V CA -0.281 62.087 62.300 0.113 0.000 0.938 45 V CB 0.771 32.662 31.823 0.114 0.000 0.986 45 V HN 0.616 nan 8.190 nan 0.000 0.467 46 I N 4.272 124.892 120.570 0.084 0.000 2.377 46 I HA 0.511 4.680 4.170 -0.003 0.000 0.293 46 I C 0.312 176.523 176.117 0.156 0.000 0.987 46 I CA 0.162 61.453 61.300 -0.014 0.000 1.185 46 I CB 1.868 39.694 38.000 -0.290 0.000 1.341 46 I HN 0.643 nan 8.210 nan 0.000 0.455 47 T N 4.089 118.705 114.554 0.103 0.000 2.773 47 T HA 0.917 5.266 4.350 -0.003 0.000 0.278 47 T C -1.442 173.350 174.700 0.153 0.000 1.011 47 T CA -0.560 61.725 62.100 0.309 0.000 1.014 47 T CB 1.838 70.934 68.868 0.381 0.000 1.293 47 T HN 0.730 nan 8.240 nan 0.000 0.554 48 A N 0.532 123.487 122.820 0.224 0.000 2.594 48 A HA 0.650 4.969 4.320 -0.003 0.000 0.295 48 A C -0.231 177.361 177.584 0.012 0.000 1.071 48 A CA -0.444 51.571 52.037 -0.036 0.000 0.685 48 A CB 1.259 20.109 19.000 -0.250 0.000 1.285 48 A HN 0.909 nan 8.150 nan 0.000 0.405 49 E N 0.511 120.683 120.200 -0.047 0.000 2.538 49 E HA 0.372 4.720 4.350 -0.003 0.000 0.207 49 E C 0.199 176.798 176.600 -0.002 0.000 1.002 49 E CA -0.006 56.388 56.400 -0.010 0.000 0.952 49 E CB -0.164 29.517 29.700 -0.032 0.000 1.031 49 E HN 0.718 nan 8.360 nan 0.000 0.476 50 I N -1.748 118.814 120.570 -0.012 0.000 3.002 50 I HA 0.438 4.606 4.170 -0.003 0.000 0.310 50 I C 0.333 176.526 176.117 0.127 0.000 1.087 50 I CA -1.109 60.224 61.300 0.054 0.000 1.017 50 I CB 2.266 40.307 38.000 0.069 0.000 1.226 50 I HN -0.011 nan 8.210 nan 0.000 0.443 51 E N 1.779 122.092 120.200 0.189 0.000 2.601 51 E HA 0.241 4.590 4.350 -0.003 0.000 0.219 51 E C 0.030 176.601 176.600 -0.048 0.000 0.964 51 E CA -0.451 56.056 56.400 0.179 0.000 1.050 51 E CB 0.605 30.436 29.700 0.218 0.000 1.068 51 E HN 0.744 nan 8.360 nan 0.000 0.496 52 R N 0.378 120.874 120.500 -0.008 0.000 2.680 52 R HA 0.596 4.934 4.340 -0.003 0.000 0.269 52 R C -2.134 174.151 176.300 -0.024 0.000 1.026 52 R CA -0.606 55.283 56.100 -0.352 0.000 0.889 52 R CB 0.488 30.670 30.300 -0.197 0.000 1.241 52 R HN 0.170 nan 8.270 nan 0.000 0.463 53 W N 0.395 121.691 121.300 -0.005 0.000 3.161 53 W HA 0.678 5.336 4.660 -0.003 0.000 0.314 53 W C -2.729 173.788 176.519 -0.003 0.000 1.245 53 W CA -1.683 55.654 57.345 -0.015 0.000 1.191 53 W CB -0.229 29.209 29.460 -0.037 0.000 1.392 53 W HN 0.726 nan 8.180 nan 0.000 0.568 54 P HA 0.263 nan 4.420 nan 0.000 0.277 54 P C -0.881 176.548 177.300 0.215 0.000 1.271 54 P CA -0.190 62.998 63.100 0.148 0.000 0.795 54 P CB 1.104 32.868 31.700 0.107 0.000 1.101 55 E N 0.024 120.304 120.200 0.134 0.000 2.167 55 E HA 0.348 4.697 4.350 -0.003 0.000 0.284 55 E C 0.006 176.655 176.600 0.081 0.000 1.016 55 E CA -0.222 56.254 56.400 0.126 0.000 0.817 55 E CB 1.077 30.828 29.700 0.084 0.000 1.080 55 E HN 0.517 nan 8.360 nan 0.000 0.397 56 T N -1.477 113.114 114.554 0.062 0.000 2.864 56 T HA 0.511 4.860 4.350 -0.003 0.000 0.289 56 T C 1.013 175.716 174.700 0.004 0.000 1.082 56 T CA -0.299 61.816 62.100 0.025 0.000 1.009 56 T CB 1.529 70.400 68.868 0.006 0.000 1.234 56 T HN 0.272 nan 8.240 nan 0.000 0.526 57 A N 0.489 123.307 122.820 -0.003 0.000 1.917 57 A HA 0.007 4.325 4.320 -0.003 0.000 0.219 57 A C 2.177 179.738 177.584 -0.038 0.000 1.182 57 A CA 1.499 53.533 52.037 -0.006 0.000 0.633 57 A CB -1.043 17.959 19.000 0.002 0.000 0.819 57 A HN 0.805 nan 8.150 nan 0.000 0.448 58 L N 0.443 121.629 121.223 -0.063 0.000 1.988 58 L HA -0.136 4.203 4.340 -0.003 0.000 0.207 58 L C 2.755 179.502 176.870 -0.205 0.000 1.071 58 L CA 3.005 57.765 54.840 -0.132 0.000 0.744 58 L CB -1.491 40.489 42.059 -0.132 0.000 0.893 58 L HN 0.622 nan 8.230 nan 0.000 0.433 59 T N -3.045 111.409 114.554 -0.168 0.000 2.962 59 T HA -0.165 4.183 4.350 -0.003 0.000 0.270 59 T C 1.933 176.611 174.700 -0.037 0.000 1.088 59 T CA 0.632 62.630 62.100 -0.170 0.000 1.127 59 T CB -0.380 68.433 68.868 -0.091 0.000 0.883 59 T HN 0.359 nan 8.240 nan 0.000 0.493 60 R N 0.618 121.104 120.500 -0.023 0.000 2.096 60 R HA -0.032 4.306 4.340 -0.003 0.000 0.235 60 R C 2.778 179.055 176.300 -0.039 0.000 1.127 60 R CA 1.324 57.428 56.100 0.007 0.000 0.968 60 R CB -0.237 30.070 30.300 0.012 0.000 0.861 60 R HN 0.433 nan 8.270 nan 0.000 0.440 61 Q N 0.416 120.125 119.800 -0.151 0.000 2.291 61 Q HA -0.055 4.284 4.340 -0.003 0.000 0.205 61 Q C 2.017 177.869 176.000 -0.246 0.000 0.970 61 Q CA 0.972 56.611 55.803 -0.273 0.000 0.876 61 Q CB 0.079 28.421 28.738 -0.660 0.000 0.935 61 Q HN 0.422 nan 8.270 nan 0.000 0.455 62 L N 0.103 121.197 121.223 -0.215 0.000 2.492 62 L HA 0.136 4.474 4.340 -0.003 0.000 0.223 62 L C 0.846 177.847 176.870 0.218 0.000 1.132 62 L CA -0.267 54.519 54.840 -0.090 0.000 0.850 62 L CB -0.211 41.673 42.059 -0.292 0.000 0.966 62 L HN -0.070 nan 8.230 nan 0.000 0.454 63 A N 0.461 123.381 122.820 0.167 0.000 2.488 63 A HA 0.190 4.509 4.320 -0.003 0.000 0.249 63 A C 0.941 178.638 177.584 0.189 0.000 1.083 63 A CA -0.049 52.116 52.037 0.213 0.000 0.768 63 A CB -0.097 18.992 19.000 0.148 0.000 1.017 63 A HN 0.533 nan 8.150 nan 0.000 0.496 64 R N -0.244 120.377 120.500 0.203 0.000 4.000 64 R HA -0.177 4.162 4.340 -0.003 0.000 0.348 64 R C 0.160 176.565 176.300 0.175 0.000 1.204 64 R CA 1.229 57.420 56.100 0.152 0.000 0.987 64 R CB -2.009 28.343 30.300 0.087 0.000 1.446 64 R HN 0.905 nan 8.270 nan 0.000 0.555 65 H N 2.150 121.319 119.070 0.164 0.000 2.975 65 H HA 0.041 4.596 4.556 -0.003 0.000 0.303 65 H C -1.173 174.263 175.328 0.179 0.000 1.023 65 H CA -1.352 54.784 56.048 0.147 0.000 1.473 65 H CB 1.209 31.044 29.762 0.123 0.000 1.498 65 H HN -0.003 nan 8.280 nan 0.000 0.549 66 P HA -0.114 nan 4.420 nan 0.000 0.222 66 P C 0.799 178.298 177.300 0.332 0.000 1.147 66 P CA 1.190 64.406 63.100 0.194 0.000 0.790 66 P CB 0.208 31.942 31.700 0.058 0.000 0.780 67 A N -1.114 122.073 122.820 0.611 0.000 2.251 67 A HA 0.038 4.356 4.320 -0.003 0.000 0.209 67 A C 0.855 178.646 177.584 0.345 0.000 1.187 67 A CA -0.218 52.057 52.037 0.397 0.000 0.823 67 A CB -1.022 18.194 19.000 0.360 0.000 0.846 67 A HN 0.090 nan 8.150 nan 0.000 0.486 68 F N 2.252 122.311 119.950 0.182 0.000 2.515 68 F HA 0.358 4.884 4.527 -0.003 0.000 0.353 68 F C 0.184 176.085 175.800 0.168 0.000 1.213 68 F CA -1.724 56.351 58.000 0.125 0.000 1.194 68 F CB -0.564 38.505 39.000 0.116 0.000 1.488 68 F HN -0.098 nan 8.300 nan 0.000 0.619 69 V N 7.259 127.401 119.914 0.380 0.000 2.720 69 V HA -0.084 4.034 4.120 -0.003 0.000 0.307 69 V C 0.964 177.046 176.094 -0.020 0.000 1.071 69 V CA 0.275 62.653 62.300 0.130 0.000 1.199 69 V CB -0.086 31.769 31.823 0.054 0.000 0.900 69 V HN 0.814 nan 8.190 nan 0.000 0.494 70 N N 2.081 120.668 118.700 -0.188 0.000 2.778 70 N HA -0.292 4.446 4.740 -0.003 0.000 0.249 70 N C 1.430 176.684 175.510 -0.426 0.000 1.069 70 N CA 1.391 54.234 53.050 -0.346 0.000 0.831 70 N CB -0.947 37.229 38.487 -0.519 0.000 1.142 70 N HN 0.969 nan 8.380 nan 0.000 0.573 71 R N 0.415 120.664 120.500 -0.418 0.000 2.153 71 R HA -0.145 4.193 4.340 -0.003 0.000 0.252 71 R C 0.733 176.965 176.300 -0.114 0.000 1.158 71 R CA 2.088 57.897 56.100 -0.485 0.000 0.975 71 R CB -0.355 29.605 30.300 -0.567 0.000 0.871 71 R HN 0.146 nan 8.270 nan 0.000 0.450 72 D N 0.103 120.428 120.400 -0.125 0.000 2.340 72 D HA 0.040 4.679 4.640 -0.003 0.000 0.220 72 D C 1.638 177.874 176.300 -0.106 0.000 1.039 72 D CA 0.431 54.386 54.000 -0.075 0.000 0.866 72 D CB 0.487 41.257 40.800 -0.051 0.000 0.913 72 D HN 0.157 nan 8.370 nan 0.000 0.523 73 V N 0.395 120.184 119.914 -0.207 0.000 2.599 73 V HA -0.132 3.987 4.120 -0.003 0.000 0.245 73 V C 1.896 177.857 176.094 -0.221 0.000 1.046 73 V CA 0.689 62.852 62.300 -0.229 0.000 1.065 73 V CB -0.448 31.208 31.823 -0.278 0.000 0.703 73 V HN -0.008 nan 8.190 nan 0.000 0.464 74 F N 0.872 120.804 119.950 -0.031 0.000 2.032 74 F HA -0.191 4.335 4.527 -0.003 0.000 0.297 74 F C 0.218 175.949 175.800 -0.114 0.000 1.125 74 F CA 2.464 60.440 58.000 -0.039 0.000 1.202 74 F CB -2.583 36.430 39.000 0.021 0.000 0.958 74 F HN 0.284 nan 8.300 nan 0.000 0.491 75 P HA -0.168 nan 4.420 nan 0.000 0.218 75 P C 1.816 179.067 177.300 -0.082 0.000 1.146 75 P CA 1.626 64.681 63.100 -0.075 0.000 0.813 75 P CB -0.225 31.421 31.700 -0.090 0.000 0.778 76 I N -1.341 119.176 120.570 -0.087 0.000 2.315 76 I HA -0.173 3.996 4.170 -0.003 0.000 0.248 76 I C 2.295 178.327 176.117 -0.143 0.000 1.117 76 I CA 1.275 62.505 61.300 -0.116 0.000 1.404 76 I CB -0.376 37.551 38.000 -0.121 0.000 1.071 76 I HN -0.122 nan 8.210 nan 0.000 0.419 77 I N 0.602 121.100 120.570 -0.120 0.000 2.406 77 I HA -0.146 4.022 4.170 -0.003 0.000 0.249 77 I C 2.761 178.822 176.117 -0.093 0.000 1.122 77 I CA 0.932 62.157 61.300 -0.125 0.000 1.431 77 I CB -0.537 37.402 38.000 -0.102 0.000 1.087 77 I HN 0.124 nan 8.210 nan 0.000 0.424 78 A N -0.155 122.636 122.820 -0.048 0.000 2.024 78 A HA -0.208 4.111 4.320 -0.003 0.000 0.220 78 A C 1.065 178.606 177.584 -0.072 0.000 1.164 78 A CA 1.299 53.312 52.037 -0.042 0.000 0.643 78 A CB -0.448 18.518 19.000 -0.056 0.000 0.806 78 A HN 0.373 nan 8.150 nan 0.000 0.451 79 D N -1.164 119.175 120.400 -0.102 0.000 2.349 79 D HA 0.306 4.944 4.640 -0.003 0.000 0.232 79 D C 1.021 177.225 176.300 -0.159 0.000 1.071 79 D CA -0.513 53.422 54.000 -0.107 0.000 0.832 79 D CB 0.673 41.415 40.800 -0.097 0.000 1.086 79 D HN 0.186 nan 8.370 nan 0.000 0.504 80 R N 2.473 122.882 120.500 -0.152 0.000 2.127 80 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 80 R C 1.800 177.899 176.300 -0.335 0.000 1.134 80 R CA 0.728 56.687 56.100 -0.235 0.000 0.975 80 R CB -0.080 30.119 30.300 -0.168 0.000 0.865 80 R HN 0.416 nan 8.270 nan 0.000 0.447 81 L N 0.970 122.066 121.223 -0.212 0.000 1.994 81 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 81 L C 2.397 179.128 176.870 -0.232 0.000 1.071 81 L CA 2.366 57.102 54.840 -0.173 0.000 0.745 81 L CB -0.792 41.258 42.059 -0.015 0.000 0.892 81 L HN 0.235 nan 8.230 nan 0.000 0.431 82 T N -3.271 111.170 114.554 -0.190 0.000 2.788 82 T HA -0.254 4.095 4.350 -0.003 0.000 0.268 82 T C 1.846 176.351 174.700 -0.325 0.000 1.044 82 T CA 1.486 63.469 62.100 -0.195 0.000 1.139 82 T CB -0.557 68.227 68.868 -0.140 0.000 0.867 82 T HN 0.528 nan 8.240 nan 0.000 0.454 83 Q N 0.702 120.245 119.800 -0.427 0.000 2.050 83 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 83 Q C 2.339 177.689 176.000 -1.083 0.000 0.980 83 Q CA 1.174 56.577 55.803 -0.666 0.000 0.840 83 Q CB -0.028 28.360 28.738 -0.585 0.000 0.898 83 Q HN 0.319 nan 8.270 nan 0.000 0.424 84 K N 0.492 120.295 120.400 -0.995 0.000 2.032 84 K HA -0.196 4.123 4.320 -0.003 0.000 0.209 84 K C 2.022 178.284 176.600 -0.563 0.000 1.048 84 K CA 1.495 57.121 56.287 -1.101 0.000 0.927 84 K CB -0.320 31.066 32.500 -1.855 0.000 0.712 84 K HN 0.418 nan 8.250 nan 0.000 0.441 85 Q N 0.293 119.892 119.800 -0.335 0.000 2.135 85 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 85 Q C 2.108 178.063 176.000 -0.075 0.000 0.981 85 Q CA 0.907 56.709 55.803 -0.003 0.000 0.856 85 Q CB -0.196 28.558 28.738 0.027 0.000 0.902 85 Q HN 0.106 nan 8.270 nan 0.000 0.425 86 L N 0.190 121.275 121.223 -0.230 0.000 1.989 86 L HA -0.191 4.147 4.340 -0.003 0.000 0.211 86 L C 1.946 178.836 176.870 0.034 0.000 1.071 86 L CA 1.784 56.539 54.840 -0.141 0.000 0.749 86 L CB -0.777 41.130 42.059 -0.254 0.000 0.890 86 L HN 0.111 nan 8.230 nan 0.000 0.431 87 F N 0.286 120.173 119.950 -0.106 0.000 2.091 87 F HA -0.258 4.268 4.527 -0.003 0.000 0.299 87 F C 2.522 178.296 175.800 -0.043 0.000 1.103 87 F CA 1.351 59.300 58.000 -0.086 0.000 1.228 87 F CB -1.583 37.353 39.000 -0.108 0.000 0.984 87 F HN 0.220 nan 8.300 nan 0.000 0.477 88 D N 0.148 120.679 120.400 0.219 0.000 2.104 88 D HA -0.201 4.438 4.640 -0.003 0.000 0.194 88 D C 2.227 178.545 176.300 0.031 0.000 0.994 88 D CA 1.481 55.583 54.000 0.171 0.000 0.830 88 D CB -0.466 40.487 40.800 0.255 0.000 0.959 88 D HN 0.293 nan 8.370 nan 0.000 0.452 89 K N 0.402 120.795 120.400 -0.012 0.000 2.362 89 K HA -0.071 4.248 4.320 -0.003 0.000 0.200 89 K C 1.169 177.602 176.600 -0.277 0.000 1.046 89 K CA 0.663 56.883 56.287 -0.112 0.000 0.952 89 K CB 0.033 32.494 32.500 -0.065 0.000 0.753 89 K HN 0.154 nan 8.250 nan 0.000 0.466 90 L N 0.848 121.946 121.223 -0.207 0.000 2.910 90 L HA 0.206 4.544 4.340 -0.003 0.000 0.252 90 L C -0.441 176.291 176.870 -0.230 0.000 1.195 90 L CA -0.510 54.179 54.840 -0.252 0.000 1.003 90 L CB 0.019 42.039 42.059 -0.065 0.000 1.328 90 L HN 0.239 nan 8.230 nan 0.000 0.540 91 H N -1.288 117.816 119.070 0.057 0.000 2.861 91 H HA -0.148 4.407 4.556 -0.003 0.000 0.289 91 H C -0.107 175.234 175.328 0.021 0.000 1.176 91 H CA 0.517 56.590 56.048 0.041 0.000 1.146 91 H CB -2.056 27.720 29.762 0.023 0.000 1.330 91 H HN 0.325 nan 8.280 nan 0.000 0.379 92 L N 1.935 123.198 121.223 0.067 0.000 2.289 92 L HA 0.367 4.706 4.340 -0.003 0.000 0.285 92 L C -1.634 175.216 176.870 -0.033 0.000 1.049 92 L CA -2.001 52.829 54.840 -0.018 0.000 0.804 92 L CB 0.828 42.812 42.059 -0.125 0.000 1.195 92 L HN -0.181 nan 8.230 nan 0.000 0.428 93 P HA 0.051 nan 4.420 nan 0.000 0.262 93 P C -0.341 176.912 177.300 -0.079 0.000 1.182 93 P CA 0.237 63.323 63.100 -0.023 0.000 0.761 93 P CB 1.001 32.688 31.700 -0.021 0.000 0.795 94 T N 1.041 115.609 114.554 0.024 0.000 2.762 94 T HA 0.625 4.974 4.350 -0.003 0.000 0.301 94 T C -1.322 173.471 174.700 0.154 0.000 1.299 94 T CA -0.550 61.574 62.100 0.040 0.000 1.005 94 T CB 0.921 69.856 68.868 0.111 0.000 1.377 94 T HN 0.350 nan 8.240 nan 0.000 0.504 95 A N 3.003 125.934 122.820 0.186 0.000 2.450 95 A HA 0.618 4.937 4.320 -0.003 0.000 0.255 95 A C -2.496 175.289 177.584 0.335 0.000 1.096 95 A CA -1.027 51.158 52.037 0.246 0.000 0.778 95 A CB -0.485 18.676 19.000 0.268 0.000 1.031 95 A HN 0.576 nan 8.150 nan 0.000 0.494 96 P HA 0.088 nan 4.420 nan 0.000 0.265 96 P C -0.194 177.304 177.300 0.331 0.000 1.187 96 P CA 0.507 63.763 63.100 0.260 0.000 0.766 96 P CB 0.268 32.048 31.700 0.133 0.000 0.820 97 W N 2.352 123.667 121.300 0.025 0.000 2.826 97 W HA 0.547 5.205 4.660 -0.003 0.000 0.410 97 W C -1.918 174.584 176.519 -0.028 0.000 1.128 97 W CA -0.769 56.577 57.345 0.002 0.000 1.176 97 W CB 0.680 30.151 29.460 0.018 0.000 1.475 97 W HN 0.523 nan 8.180 nan 0.000 0.588 98 Q N 0.732 120.492 119.800 -0.067 0.000 2.776 98 Q HA 0.482 4.820 4.340 -0.003 0.000 0.289 98 Q C -2.188 173.835 176.000 0.038 0.000 0.912 98 Q CA -1.009 54.585 55.803 -0.347 0.000 0.789 98 Q CB 2.160 30.688 28.738 -0.350 0.000 1.498 98 Q HN 0.574 nan 8.270 nan 0.000 0.408 99 L N 1.512 122.727 121.223 -0.014 0.000 2.453 99 L HA 0.349 4.688 4.340 -0.003 0.000 0.272 99 L C -0.997 175.828 176.870 -0.074 0.000 1.182 99 L CA -0.079 54.789 54.840 0.047 0.000 0.858 99 L CB 0.910 42.982 42.059 0.021 0.000 1.120 99 L HN 0.709 nan 8.230 nan 0.000 0.474 100 L N 5.777 126.939 121.223 -0.101 0.000 2.314 100 L HA 0.513 4.851 4.340 -0.003 0.000 0.275 100 L C 0.913 177.727 176.870 -0.092 0.000 1.068 100 L CA 0.632 55.349 54.840 -0.205 0.000 0.894 100 L CB 0.565 42.419 42.059 -0.342 0.000 1.275 100 L HN 0.844 nan 8.230 nan 0.000 0.432 101 A N 4.407 127.186 122.820 -0.068 0.000 1.975 101 A HA 0.168 4.487 4.320 -0.003 0.000 0.215 101 A C 0.552 178.165 177.584 0.049 0.000 1.170 101 A CA 1.140 53.170 52.037 -0.011 0.000 0.656 101 A CB -0.134 18.838 19.000 -0.047 0.000 0.821 101 A HN 0.744 nan 8.150 nan 0.000 0.449 102 E N -3.029 117.175 120.200 0.007 0.000 2.403 102 E HA 0.318 4.666 4.350 -0.003 0.000 0.280 102 E C -0.182 176.168 176.600 -0.416 0.000 1.101 102 E CA -0.766 55.512 56.400 -0.203 0.000 0.856 102 E CB 0.434 30.025 29.700 -0.182 0.000 1.303 102 E HN -0.029 nan 8.360 nan 0.000 0.441 103 R N 1.060 121.057 120.500 -0.839 0.000 2.133 103 R HA -0.186 4.152 4.340 -0.003 0.000 0.247 103 R C 2.001 178.266 176.300 -0.059 0.000 1.151 103 R CA 2.880 58.695 56.100 -0.474 0.000 0.971 103 R CB -0.439 29.596 30.300 -0.443 0.000 0.866 103 R HN 0.616 nan 8.270 nan 0.000 0.447 104 S N -0.497 115.137 115.700 -0.109 0.000 2.474 104 S HA -0.081 4.387 4.470 -0.003 0.000 0.235 104 S C 1.345 175.943 174.600 -0.004 0.000 0.997 104 S CA 1.025 59.214 58.200 -0.020 0.000 0.949 104 S CB -0.119 63.055 63.200 -0.043 0.000 0.766 104 S HN 0.528 nan 8.310 nan 0.000 0.517 105 E N 0.148 120.291 120.200 -0.094 0.000 2.478 105 E HA -0.017 4.332 4.350 -0.003 0.000 0.198 105 E C 1.054 177.629 176.600 -0.042 0.000 1.046 105 E CA 0.438 56.769 56.400 -0.114 0.000 0.870 105 E CB -0.218 29.343 29.700 -0.232 0.000 0.818 105 E HN 0.731 nan 8.360 nan 0.000 0.527 106 W N 0.988 122.308 121.300 0.034 0.000 2.335 106 W HA -0.138 4.520 4.660 -0.003 0.000 0.311 106 W C -0.700 175.910 176.519 0.152 0.000 1.213 106 W CA 0.691 58.082 57.345 0.077 0.000 1.274 106 W CB -1.114 28.446 29.460 0.166 0.000 1.148 106 W HN 0.183 nan 8.180 nan 0.000 0.498 107 P HA -0.164 nan 4.420 nan 0.000 0.216 107 P C 1.393 178.838 177.300 0.242 0.000 1.153 107 P CA 2.693 65.985 63.100 0.320 0.000 0.848 107 P CB -0.353 31.462 31.700 0.191 0.000 0.787 108 A N -0.708 122.197 122.820 0.141 0.000 1.969 108 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 108 A C 2.316 179.930 177.584 0.050 0.000 1.169 108 A CA 1.343 53.424 52.037 0.074 0.000 0.635 108 A CB -1.644 17.368 19.000 0.020 0.000 0.810 108 A HN 0.006 nan 8.150 nan 0.000 0.445 109 V N -1.118 118.806 119.914 0.017 0.000 2.287 109 V HA -0.270 3.849 4.120 -0.003 0.000 0.248 109 V C 2.300 178.365 176.094 -0.049 0.000 1.053 109 V CA 2.234 64.480 62.300 -0.091 0.000 1.027 109 V CB -0.909 30.773 31.823 -0.236 0.000 0.646 109 V HN 0.625 nan 8.190 nan 0.000 0.447 110 F N 0.142 120.206 119.950 0.189 0.000 2.186 110 F HA -0.162 4.364 4.527 -0.003 0.000 0.299 110 F C 2.350 178.202 175.800 0.087 0.000 1.090 110 F CA 1.562 59.649 58.000 0.144 0.000 1.307 110 F CB -0.382 38.697 39.000 0.132 0.000 1.019 110 F HN 0.197 nan 8.300 nan 0.000 0.489 111 D N -0.063 120.480 120.400 0.238 0.000 2.123 111 D HA -0.137 4.501 4.640 -0.003 0.000 0.196 111 D C 2.304 178.663 176.300 0.099 0.000 0.992 111 D CA 1.175 55.260 54.000 0.143 0.000 0.833 111 D CB -0.268 40.591 40.800 0.099 0.000 0.954 111 D HN 0.258 nan 8.370 nan 0.000 0.455 112 R N -0.270 120.272 120.500 0.069 0.000 2.075 112 R HA 0.135 4.473 4.340 -0.003 0.000 0.226 112 R C 2.184 178.514 176.300 0.050 0.000 1.114 112 R CA 0.478 56.600 56.100 0.037 0.000 0.972 112 R CB -0.012 30.284 30.300 -0.007 0.000 0.869 112 R HN 0.200 nan 8.270 nan 0.000 0.437 113 L N -0.267 120.992 121.223 0.060 0.000 2.567 113 L HA 0.236 4.574 4.340 -0.003 0.000 0.225 113 L C 0.934 177.878 176.870 0.124 0.000 1.119 113 L CA 0.138 55.023 54.840 0.075 0.000 0.871 113 L CB 0.034 42.118 42.059 0.042 0.000 1.036 113 L HN 0.365 nan 8.230 nan 0.000 0.459 114 G N 1.393 110.291 108.800 0.164 0.000 2.627 114 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.214 114 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.214 114 G C 0.657 175.726 174.900 0.282 0.000 1.331 114 G CA 0.112 45.318 45.100 0.177 0.000 0.891 114 G HN 0.396 nan 8.290 nan 0.000 0.539 115 E N -0.679 119.633 120.200 0.187 0.000 2.097 115 E HA -0.081 4.268 4.350 -0.003 0.000 0.196 115 E C 1.231 177.991 176.600 0.266 0.000 1.000 115 E CA 1.547 58.047 56.400 0.167 0.000 0.804 115 E CB 0.071 29.804 29.700 0.054 0.000 0.740 115 E HN 0.993 nan 8.360 nan 0.000 0.454 116 L N 0.840 122.216 121.223 0.255 0.000 2.333 116 L HA 0.588 4.927 4.340 -0.003 0.000 0.280 116 L C -1.037 175.990 176.870 0.263 0.000 1.004 116 L CA -0.513 54.481 54.840 0.257 0.000 0.820 116 L CB 1.796 43.929 42.059 0.123 0.000 1.247 116 L HN 0.177 nan 8.230 nan 0.000 0.416 117 A N 5.845 128.852 122.820 0.313 0.000 2.337 117 A HA 0.815 5.134 4.320 -0.003 0.000 0.329 117 A C -1.002 176.710 177.584 0.213 0.000 1.146 117 A CA -0.574 51.581 52.037 0.196 0.000 0.800 117 A CB 0.837 19.903 19.000 0.110 0.000 1.220 117 A HN 0.546 nan 8.150 nan 0.000 0.472 118 I N 3.235 123.918 120.570 0.189 0.000 2.354 118 I HA 0.291 4.460 4.170 -0.003 0.000 0.286 118 I C -0.318 175.927 176.117 0.213 0.000 1.007 118 I CA -0.554 60.865 61.300 0.199 0.000 1.167 118 I CB 0.830 38.934 38.000 0.173 0.000 1.320 118 I HN 0.255 nan 8.210 nan 0.000 0.458 119 V N 7.582 127.664 119.914 0.281 0.000 2.439 119 V HA 0.433 4.552 4.120 -0.003 0.000 0.282 119 V C 0.196 176.502 176.094 0.353 0.000 1.039 119 V CA -0.642 61.830 62.300 0.287 0.000 0.913 119 V CB 1.593 33.587 31.823 0.285 0.000 0.983 119 V HN 0.625 nan 8.190 nan 0.000 0.460 120 K N 4.014 124.558 120.400 0.241 0.000 2.507 120 K HA 0.533 4.851 4.320 -0.003 0.000 0.251 120 K C -0.801 175.898 176.600 0.165 0.000 0.943 120 K CA -1.095 55.312 56.287 0.200 0.000 0.794 120 K CB 2.133 34.693 32.500 0.101 0.000 1.188 120 K HN 0.350 nan 8.250 nan 0.000 0.428 121 R N 2.175 122.796 120.500 0.202 0.000 2.585 121 R HA 0.026 4.364 4.340 -0.003 0.000 0.275 121 R C 1.054 177.388 176.300 0.056 0.000 1.018 121 R CA 0.418 56.602 56.100 0.140 0.000 1.072 121 R CB 0.080 30.454 30.300 0.124 0.000 0.953 121 R HN 0.668 nan 8.270 nan 0.000 0.419 122 R N 0.336 120.852 120.500 0.027 0.000 2.120 122 R HA -0.086 4.252 4.340 -0.003 0.000 0.234 122 R C 0.566 176.856 176.300 -0.017 0.000 1.123 122 R CA 1.807 57.901 56.100 -0.010 0.000 0.975 122 R CB 0.076 30.366 30.300 -0.016 0.000 0.866 122 R HN 0.768 nan 8.270 nan 0.000 0.446 123 T N -5.939 108.617 114.554 0.003 0.000 2.864 123 T HA 0.517 4.866 4.350 -0.003 0.000 0.299 123 T C 0.704 175.423 174.700 0.032 0.000 1.166 123 T CA -0.306 61.795 62.100 0.003 0.000 1.007 123 T CB 2.177 71.037 68.868 -0.014 0.000 1.219 123 T HN 0.188 nan 8.240 nan 0.000 0.506 124 G N 0.122 108.953 108.800 0.053 0.000 2.184 124 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.264 124 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.264 124 G C 0.604 175.599 174.900 0.159 0.000 0.975 124 G CA 0.231 45.395 45.100 0.108 0.000 0.642 124 G HN 1.471 nan 8.290 nan 0.000 0.536 125 G N -0.157 108.693 108.800 0.084 0.000 2.483 125 G HA2 0.705 4.663 3.960 -0.003 0.000 0.248 125 G HA3 0.705 4.663 3.960 -0.003 0.000 0.248 125 G C -0.393 174.583 174.900 0.126 0.000 1.248 125 G CA 0.319 45.427 45.100 0.013 0.000 0.838 125 G HN 1.740 nan 8.290 nan 0.000 0.566 126 Y N -2.055 118.227 120.300 -0.029 0.000 2.620 126 Y HA 0.379 4.927 4.550 -0.003 0.000 0.331 126 Y C -0.214 175.666 175.900 -0.034 0.000 1.173 126 Y CA -1.423 56.664 58.100 -0.023 0.000 1.076 126 Y CB 0.834 39.287 38.460 -0.011 0.000 1.336 126 Y HN 0.575 nan 8.280 nan 0.000 0.459 127 D N 1.797 122.258 120.400 0.102 0.000 2.882 127 D HA -0.176 4.462 4.640 -0.003 0.000 0.229 127 D C 1.334 177.576 176.300 -0.097 0.000 1.167 127 D CA 2.548 56.562 54.000 0.023 0.000 0.759 127 D CB -1.357 39.491 40.800 0.081 0.000 1.088 127 D HN 1.953 nan 8.370 nan 0.000 0.425 128 G N -0.658 108.067 108.800 -0.125 0.000 2.179 128 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.260 128 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.260 128 G C 0.361 175.102 174.900 -0.265 0.000 0.977 128 G CA 0.439 45.444 45.100 -0.158 0.000 0.641 128 G HN 0.536 nan 8.290 nan 0.000 0.533 129 R N -0.252 120.038 120.500 -0.350 0.000 2.543 129 R HA 0.480 4.818 4.340 -0.003 0.000 0.277 129 R C 1.524 177.580 176.300 -0.407 0.000 1.074 129 R CA 0.757 56.606 56.100 -0.419 0.000 1.076 129 R CB 0.678 30.660 30.300 -0.530 0.000 0.993 129 R HN 1.305 nan 8.270 nan 0.000 0.459 130 G N 0.706 109.188 108.800 -0.531 0.000 2.143 130 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.248 130 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.248 130 G C -0.128 174.472 174.900 -0.499 0.000 0.991 130 G CA 0.279 45.094 45.100 -0.475 0.000 0.689 130 G HN 0.577 nan 8.290 nan 0.000 0.522 131 Q N -0.575 118.804 119.800 -0.701 0.000 2.356 131 Q HA 0.623 4.961 4.340 -0.003 0.000 0.270 131 Q C -0.961 174.814 176.000 -0.374 0.000 1.058 131 Q CA -1.211 54.413 55.803 -0.298 0.000 0.802 131 Q CB 1.625 30.279 28.738 -0.141 0.000 1.303 131 Q HN 0.355 nan 8.270 nan 0.000 0.444 132 W N 3.197 124.513 121.300 0.027 0.000 2.915 132 W HA 0.504 5.162 4.660 -0.002 0.000 0.337 132 W C -0.580 175.974 176.519 0.058 0.000 1.102 132 W CA -0.886 56.481 57.345 0.036 0.000 1.224 132 W CB 2.001 31.488 29.460 0.045 0.000 1.416 132 W HN 0.503 nan 8.180 nan 0.000 0.503 133 R N 2.809 123.459 120.500 0.251 0.000 2.246 133 R HA 0.594 4.933 4.340 -0.003 0.000 0.332 133 R C -0.642 175.762 176.300 0.173 0.000 0.974 133 R CA -0.558 55.648 56.100 0.177 0.000 0.837 133 R CB 1.150 31.508 30.300 0.097 0.000 1.145 133 R HN 0.309 nan 8.270 nan 0.000 0.467 134 L N 2.484 123.825 121.223 0.197 0.000 2.354 134 L HA 0.605 4.943 4.340 -0.003 0.000 0.269 134 L C 0.299 177.304 176.870 0.225 0.000 1.005 134 L CA -0.994 53.941 54.840 0.158 0.000 0.819 134 L CB 2.077 44.188 42.059 0.087 0.000 1.311 134 L HN 0.388 nan 8.230 nan 0.000 0.423 135 R N 0.524 121.051 120.500 0.043 0.000 2.691 135 R HA 0.526 4.865 4.340 -0.003 0.000 0.259 135 R C 0.776 176.749 176.300 -0.545 0.000 1.048 135 R CA -0.358 55.649 56.100 -0.155 0.000 1.086 135 R CB 1.558 31.755 30.300 -0.171 0.000 1.166 135 R HN 0.807 nan 8.270 nan 0.000 0.526 136 A N 1.322 123.384 122.820 -1.262 0.000 2.131 136 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 136 A C 1.058 178.306 177.584 -0.561 0.000 1.158 136 A CA 1.682 52.878 52.037 -1.402 0.000 0.665 136 A CB -0.506 17.757 19.000 -1.228 0.000 0.795 136 A HN 0.770 nan 8.150 nan 0.000 0.460 137 N N -0.905 117.569 118.700 -0.376 0.000 2.238 137 N HA 0.077 4.816 4.740 -0.003 0.000 0.222 137 N C 0.190 175.586 175.510 -0.190 0.000 1.133 137 N CA 0.334 53.245 53.050 -0.232 0.000 0.854 137 N CB 0.151 38.536 38.487 -0.170 0.000 1.041 137 N HN 0.564 nan 8.380 nan 0.000 0.510 138 E N -0.385 119.684 120.200 -0.217 0.000 2.583 138 E HA 0.012 4.361 4.350 -0.003 0.000 0.213 138 E C 1.091 177.575 176.600 -0.192 0.000 0.989 138 E CA 0.117 56.426 56.400 -0.152 0.000 0.991 138 E CB 0.549 30.191 29.700 -0.097 0.000 1.040 138 E HN 0.435 nan 8.360 nan 0.000 0.481 139 T N -0.856 113.498 114.554 -0.333 0.000 2.897 139 T HA -0.166 4.182 4.350 -0.003 0.000 0.271 139 T C 1.540 176.127 174.700 -0.188 0.000 1.084 139 T CA 0.923 62.732 62.100 -0.484 0.000 1.123 139 T CB -0.086 68.141 68.868 -1.069 0.000 0.865 139 T HN 0.064 nan 8.240 nan 0.000 0.496 140 E N 0.837 120.970 120.200 -0.112 0.000 2.515 140 E HA -0.081 4.267 4.350 -0.003 0.000 0.201 140 E C 2.128 178.723 176.600 -0.009 0.000 1.071 140 E CA 0.449 56.832 56.400 -0.028 0.000 0.880 140 E CB -0.039 29.649 29.700 -0.020 0.000 0.828 140 E HN 0.756 nan 8.360 nan 0.000 0.540 141 Q N -0.128 119.653 119.800 -0.032 0.000 2.269 141 Q HA -0.011 4.328 4.340 -0.003 0.000 0.201 141 Q C 0.606 176.571 176.000 -0.058 0.000 0.946 141 Q CA 0.013 55.817 55.803 0.002 0.000 0.877 141 Q CB 0.164 28.931 28.738 0.049 0.000 0.963 141 Q HN 0.087 nan 8.270 nan 0.000 0.472 142 L N 3.355 124.486 121.223 -0.153 0.000 2.500 142 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 142 L C -2.294 174.453 176.870 -0.205 0.000 1.149 142 L CA -1.701 52.909 54.840 -0.383 0.000 0.897 142 L CB 0.225 42.068 42.059 -0.360 0.000 1.178 142 L HN -0.111 nan 8.230 nan 0.000 0.473 143 P HA -0.034 nan 4.420 nan 0.000 0.264 143 P C 0.207 177.489 177.300 -0.030 0.000 1.179 143 P CA 0.340 63.403 63.100 -0.060 0.000 0.763 143 P CB 0.598 32.304 31.700 0.011 0.000 0.806 144 A N 3.854 126.727 122.820 0.089 0.000 2.024 144 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 144 A C 1.781 179.458 177.584 0.156 0.000 1.164 144 A CA 1.339 53.496 52.037 0.200 0.000 0.643 144 A CB -0.842 18.239 19.000 0.136 0.000 0.806 144 A HN 0.650 nan 8.150 nan 0.000 0.451 145 E N -0.217 120.014 120.200 0.051 0.000 2.160 145 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 145 E C 2.027 178.610 176.600 -0.030 0.000 0.991 145 E CA 1.362 57.779 56.400 0.028 0.000 0.810 145 E CB -0.982 28.735 29.700 0.029 0.000 0.742 145 E HN 0.659 nan 8.360 nan 0.000 0.466 146 C N 0.652 119.852 119.300 -0.168 0.000 2.422 146 C HA -0.105 4.354 4.460 -0.003 0.000 0.279 146 C C 1.188 175.983 174.990 -0.325 0.000 1.305 146 C CA -0.142 58.679 59.018 -0.328 0.000 1.757 146 C CB -1.342 26.008 27.740 -0.650 0.000 1.962 146 C HN 0.298 nan 8.230 nan 0.000 0.499 147 Y N 0.885 121.136 120.300 -0.081 0.000 2.632 147 Y HA 0.343 4.892 4.550 -0.003 0.000 0.329 147 Y C 1.572 177.432 175.900 -0.067 0.000 1.174 147 Y CA 1.287 59.335 58.100 -0.087 0.000 1.469 147 Y CB -0.220 38.194 38.460 -0.077 0.000 1.242 147 Y HN 0.479 nan 8.280 nan 0.000 0.540 148 G N 2.046 110.870 108.800 0.040 0.000 2.234 148 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 148 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 148 G C 0.772 175.667 174.900 -0.009 0.000 0.987 148 G CA 0.341 45.449 45.100 0.013 0.000 0.625 148 G HN 0.560 nan 8.290 nan 0.000 0.532 149 E N -0.365 119.818 120.200 -0.030 0.000 2.501 149 E HA 0.387 4.735 4.350 -0.003 0.000 0.201 149 E C 0.438 177.024 176.600 -0.023 0.000 1.016 149 E CA 0.451 56.838 56.400 -0.022 0.000 0.920 149 E CB 0.482 30.173 29.700 -0.014 0.000 1.023 149 E HN 0.493 nan 8.360 nan 0.000 0.474 150 C N 0.565 119.836 119.300 -0.048 0.000 3.090 150 C HA 0.613 5.071 4.460 -0.003 0.000 0.305 150 C C 0.156 175.137 174.990 -0.015 0.000 1.292 150 C CA -1.169 57.835 59.018 -0.023 0.000 1.482 150 C CB 1.403 29.092 27.740 -0.084 0.000 1.897 150 C HN 0.328 nan 8.230 nan 0.000 0.469 151 I N 0.076 120.665 120.570 0.032 0.000 2.947 151 I HA 0.915 5.084 4.170 -0.003 0.000 0.314 151 I C -0.690 175.468 176.117 0.067 0.000 1.028 151 I CA -0.616 60.737 61.300 0.088 0.000 1.077 151 I CB 1.347 39.438 38.000 0.151 0.000 1.274 151 I HN 0.395 nan 8.210 nan 0.000 0.485 152 V N 2.223 122.190 119.914 0.088 0.000 2.789 152 V HA 0.616 4.734 4.120 -0.003 0.000 0.311 152 V C -0.909 175.273 176.094 0.148 0.000 1.073 152 V CA -0.012 62.325 62.300 0.062 0.000 0.921 152 V CB 1.980 33.742 31.823 -0.102 0.000 1.009 152 V HN 1.097 nan 8.190 nan 0.000 0.426 153 E N 3.747 124.044 120.200 0.162 0.000 2.446 153 E HA 0.427 4.775 4.350 -0.003 0.000 0.276 153 E C -1.179 175.520 176.600 0.165 0.000 0.969 153 E CA -0.998 55.526 56.400 0.206 0.000 0.800 153 E CB 1.780 31.633 29.700 0.255 0.000 1.341 153 E HN 0.682 nan 8.360 nan 0.000 0.460 154 Q N 0.622 120.525 119.800 0.172 0.000 2.311 154 Q HA 0.237 4.576 4.340 -0.003 0.000 0.272 154 Q C -0.192 175.898 176.000 0.149 0.000 1.012 154 Q CA -0.067 55.824 55.803 0.146 0.000 0.891 154 Q CB 0.618 29.440 28.738 0.140 0.000 1.201 154 Q HN 0.682 nan 8.270 nan 0.000 0.391 155 G N 4.892 113.762 108.800 0.118 0.000 2.361 155 G HA2 0.318 4.276 3.960 -0.003 0.000 0.260 155 G HA3 0.318 4.276 3.960 -0.003 0.000 0.260 155 G C -0.387 174.537 174.900 0.040 0.000 1.261 155 G CA -0.526 44.619 45.100 0.074 0.000 0.897 155 G HN 0.588 nan 8.290 nan 0.000 0.499 156 I N 2.448 123.022 120.570 0.007 0.000 2.359 156 I HA 0.168 4.336 4.170 -0.003 0.000 0.294 156 I C -0.144 175.854 176.117 -0.197 0.000 0.987 156 I CA -1.200 60.096 61.300 -0.006 0.000 1.225 156 I CB 1.446 39.523 38.000 0.128 0.000 1.366 156 I HN 0.394 nan 8.210 nan 0.000 0.466 157 N N 7.799 126.409 118.700 -0.149 0.000 2.602 157 N HA 0.222 4.961 4.740 -0.003 0.000 0.238 157 N C -0.519 174.882 175.510 -0.182 0.000 1.084 157 N CA -0.123 52.768 53.050 -0.265 0.000 0.952 157 N CB 0.487 38.890 38.487 -0.140 0.000 1.244 157 N HN 0.381 nan 8.380 nan 0.000 0.512 158 F N -0.789 119.084 119.950 -0.128 0.000 2.403 158 F HA 0.396 4.922 4.527 -0.003 0.000 0.326 158 F C 1.664 177.456 175.800 -0.014 0.000 1.081 158 F CA -1.067 56.893 58.000 -0.066 0.000 1.041 158 F CB 0.607 39.532 39.000 -0.126 0.000 1.234 158 F HN 0.144 nan 8.300 nan 0.000 0.503 159 S N -0.240 115.649 115.700 0.314 0.000 2.470 159 S HA 0.529 4.997 4.470 -0.003 0.000 0.225 159 S C 0.626 175.424 174.600 0.331 0.000 1.006 159 S CA 0.275 58.613 58.200 0.229 0.000 0.934 159 S CB -0.434 62.854 63.200 0.147 0.000 0.778 159 S HN 1.289 nan 8.310 nan 0.000 0.517 160 G N -0.367 108.680 108.800 0.412 0.000 2.506 160 G HA2 0.533 4.492 3.960 -0.003 0.000 0.292 160 G HA3 0.533 4.492 3.960 -0.003 0.000 0.292 160 G C -2.244 172.701 174.900 0.075 0.000 1.425 160 G CA -0.896 44.397 45.100 0.323 0.000 0.788 160 G HN 0.199 nan 8.290 nan 0.000 0.490 161 E N -0.958 119.279 120.200 0.062 0.000 2.238 161 E HA 0.632 4.981 4.350 -0.003 0.000 0.267 161 E C -0.675 175.984 176.600 0.098 0.000 0.887 161 E CA -1.014 55.379 56.400 -0.013 0.000 0.769 161 E CB 2.987 32.679 29.700 -0.013 0.000 1.187 161 E HN 0.743 nan 8.360 nan 0.000 0.416 162 V N -1.103 118.828 119.914 0.028 0.000 3.049 162 V HA 0.771 4.890 4.120 -0.003 0.000 0.309 162 V C -0.511 175.556 176.094 -0.045 0.000 1.148 162 V CA -0.922 61.370 62.300 -0.014 0.000 0.990 162 V CB 1.724 33.500 31.823 -0.077 0.000 1.039 162 V HN 0.752 nan 8.190 nan 0.000 0.430 163 S N 2.970 118.650 115.700 -0.035 0.000 2.566 163 S HA 0.875 5.344 4.470 -0.003 0.000 0.298 163 S C -1.026 173.557 174.600 -0.028 0.000 1.083 163 S CA -0.754 57.407 58.200 -0.064 0.000 0.978 163 S CB 1.905 65.055 63.200 -0.083 0.000 1.073 163 S HN 1.442 nan 8.310 nan 0.000 0.491 164 L N 2.666 123.862 121.223 -0.044 0.000 2.298 164 L HA 0.702 5.040 4.340 -0.003 0.000 0.284 164 L C -1.267 175.652 176.870 0.081 0.000 1.013 164 L CA -0.465 54.398 54.840 0.038 0.000 0.824 164 L CB 1.360 43.416 42.059 -0.006 0.000 1.221 164 L HN 0.674 nan 8.230 nan 0.000 0.418 165 V N 4.993 125.017 119.914 0.184 0.000 2.435 165 V HA 0.980 5.098 4.120 -0.003 0.000 0.290 165 V C 0.512 176.794 176.094 0.313 0.000 1.030 165 V CA 0.080 62.487 62.300 0.179 0.000 0.881 165 V CB 0.984 32.866 31.823 0.098 0.000 0.983 165 V HN 0.960 nan 8.190 nan 0.000 0.445 166 G N 2.456 111.346 108.800 0.151 0.000 2.606 166 G HA2 0.868 4.827 3.960 -0.003 0.000 0.300 166 G HA3 0.868 4.827 3.960 -0.003 0.000 0.300 166 G C -1.453 173.330 174.900 -0.195 0.000 1.360 166 G CA -0.036 44.985 45.100 -0.132 0.000 0.783 166 G HN 1.112 nan 8.290 nan 0.000 0.484 167 A N -0.584 121.997 122.820 -0.398 0.000 2.566 167 A HA 0.927 5.245 4.320 -0.003 0.000 0.292 167 A C -0.735 176.694 177.584 -0.259 0.000 1.112 167 A CA -0.654 51.264 52.037 -0.198 0.000 0.707 167 A CB 2.081 20.993 19.000 -0.146 0.000 1.302 167 A HN 0.968 nan 8.150 nan 0.000 0.409 168 R N 0.577 121.002 120.500 -0.126 0.000 2.561 168 R HA 0.584 4.922 4.340 -0.003 0.000 0.297 168 R C 0.102 176.300 176.300 -0.171 0.000 0.969 168 R CA -0.045 55.981 56.100 -0.123 0.000 0.879 168 R CB 1.773 32.059 30.300 -0.023 0.000 1.178 168 R HN 1.101 nan 8.270 nan 0.000 0.445 169 G N 1.719 110.437 108.800 -0.137 0.000 2.528 169 G HA2 0.193 4.151 3.960 -0.003 0.000 0.289 169 G HA3 0.193 4.151 3.960 -0.003 0.000 0.289 169 G C 0.091 174.928 174.900 -0.105 0.000 1.192 169 G CA -0.672 44.355 45.100 -0.122 0.000 0.921 169 G HN 0.615 nan 8.290 nan 0.000 0.512 170 F N -0.002 119.903 119.950 -0.074 0.000 2.250 170 F HA -0.061 4.464 4.527 -0.003 0.000 0.301 170 F C 2.221 177.996 175.800 -0.041 0.000 1.077 170 F CA 1.685 59.649 58.000 -0.061 0.000 1.348 170 F CB 0.217 39.185 39.000 -0.053 0.000 1.040 170 F HN 0.456 nan 8.300 nan 0.000 0.509 171 D N -1.274 119.215 120.400 0.148 0.000 2.460 171 D HA 0.203 4.841 4.640 -0.003 0.000 0.229 171 D C 1.730 178.054 176.300 0.040 0.000 1.170 171 D CA 0.556 54.605 54.000 0.081 0.000 0.827 171 D CB -0.289 40.546 40.800 0.058 0.000 0.973 171 D HN 0.294 nan 8.370 nan 0.000 0.496 172 G N -0.055 108.758 108.800 0.021 0.000 2.234 172 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.260 172 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.260 172 G C 0.507 175.406 174.900 -0.002 0.000 0.987 172 G CA 0.368 45.472 45.100 0.008 0.000 0.625 172 G HN 0.505 nan 8.290 nan 0.000 0.532 173 S N 0.714 116.409 115.700 -0.008 0.000 2.573 173 S HA 0.547 5.015 4.470 -0.003 0.000 0.277 173 S C 0.480 175.041 174.600 -0.066 0.000 1.346 173 S CA 0.642 58.830 58.200 -0.021 0.000 1.034 173 S CB 1.517 64.705 63.200 -0.021 0.000 0.879 173 S HN 1.504 nan 8.310 nan 0.000 0.528 174 T N -1.799 112.710 114.554 -0.075 0.000 2.903 174 T HA 0.747 5.095 4.350 -0.003 0.000 0.299 174 T C -0.563 173.959 174.700 -0.298 0.000 1.093 174 T CA -0.895 61.072 62.100 -0.222 0.000 1.002 174 T CB 1.114 69.881 68.868 -0.168 0.000 1.127 174 T HN 0.833 nan 8.240 nan 0.000 0.488 175 V N -0.622 118.933 119.914 -0.599 0.000 3.007 175 V HA 0.963 5.081 4.120 -0.003 0.000 0.311 175 V C -1.504 174.053 176.094 -0.896 0.000 1.120 175 V CA -1.282 60.723 62.300 -0.492 0.000 0.980 175 V CB 1.465 33.104 31.823 -0.307 0.000 1.033 175 V HN 0.965 nan 8.190 nan 0.000 0.429 176 F N 0.201 120.047 119.950 -0.174 0.000 2.643 176 F HA 0.774 5.300 4.527 -0.003 0.000 0.314 176 F C -0.714 174.945 175.800 -0.235 0.000 1.096 176 F CA -0.790 57.111 58.000 -0.165 0.000 0.953 176 F CB 1.858 40.830 39.000 -0.047 0.000 1.345 176 F HN 0.518 nan 8.300 nan 0.000 0.468 177 Y N 0.847 121.299 120.300 0.252 0.000 2.432 177 Y HA 0.502 5.050 4.550 -0.003 0.000 0.322 177 Y C -2.158 173.896 175.900 0.256 0.000 1.246 177 Y CA -2.224 56.024 58.100 0.247 0.000 1.268 177 Y CB 0.347 38.950 38.460 0.239 0.000 1.276 177 Y HN 0.202 nan 8.280 nan 0.000 0.499 178 P HA 0.083 nan 4.420 nan 0.000 0.272 178 P C -0.624 176.812 177.300 0.227 0.000 1.240 178 P CA -0.288 62.959 63.100 0.244 0.000 0.791 178 P CB 0.523 32.348 31.700 0.208 0.000 0.978 179 L N 0.618 121.896 121.223 0.091 0.000 2.483 179 L HA 0.118 4.456 4.340 -0.003 0.000 0.276 179 L C 0.653 177.491 176.870 -0.055 0.000 1.213 179 L CA 0.742 55.591 54.840 0.014 0.000 0.843 179 L CB -0.130 41.881 42.059 -0.079 0.000 1.107 179 L HN 0.340 nan 8.230 nan 0.000 0.487 180 T N 1.167 115.699 114.554 -0.037 0.000 2.823 180 T HA 0.337 4.685 4.350 -0.003 0.000 0.279 180 T C -0.393 174.214 174.700 -0.156 0.000 0.998 180 T CA -0.619 61.441 62.100 -0.067 0.000 0.994 180 T CB 0.787 69.765 68.868 0.183 0.000 0.960 180 T HN 0.326 nan 8.240 nan 0.000 0.448 181 H N 3.130 122.262 119.070 0.102 0.000 2.668 181 H HA 0.322 4.876 4.556 -0.003 0.000 0.303 181 H C -0.106 175.407 175.328 0.309 0.000 1.074 181 H CA -0.130 56.042 56.048 0.206 0.000 1.406 181 H CB 0.592 30.467 29.762 0.189 0.000 1.442 181 H HN 0.576 nan 8.280 nan 0.000 0.482 182 N N 2.399 121.276 118.700 0.295 0.000 2.321 182 N HA 0.289 5.027 4.740 -0.003 0.000 0.299 182 N C -0.998 174.339 175.510 -0.289 0.000 1.048 182 N CA -0.781 52.281 53.050 0.019 0.000 0.836 182 N CB 2.196 40.671 38.487 -0.020 0.000 1.269 182 N HN 0.274 nan 8.380 nan 0.000 0.486 183 L N 2.352 123.108 121.223 -0.779 0.000 2.298 183 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 183 L C -1.308 175.091 176.870 -0.784 0.000 1.013 183 L CA -0.423 53.817 54.840 -1.000 0.000 0.824 183 L CB 0.418 41.382 42.059 -1.826 0.000 1.221 183 L HN 0.617 nan 8.230 nan 0.000 0.418 184 H N 3.288 122.222 119.070 -0.228 0.000 2.457 184 H HA 0.672 5.226 4.556 -0.003 0.000 0.335 184 H C -0.896 174.357 175.328 -0.125 0.000 1.115 184 H CA -0.495 55.476 56.048 -0.128 0.000 1.219 184 H CB 1.432 31.174 29.762 -0.033 0.000 1.471 184 H HN 0.549 nan 8.280 nan 0.000 0.491 185 Q N 1.697 121.484 119.800 -0.022 0.000 2.285 185 Q HA 0.192 4.531 4.340 -0.003 0.000 0.269 185 Q C -0.840 175.143 176.000 -0.027 0.000 1.030 185 Q CA -0.749 55.027 55.803 -0.045 0.000 0.788 185 Q CB 2.394 31.072 28.738 -0.100 0.000 1.266 185 Q HN 0.774 nan 8.270 nan 0.000 0.438 186 D N 1.474 121.861 120.400 -0.022 0.000 2.772 186 D HA -0.212 4.426 4.640 -0.003 0.000 0.233 186 D C 0.767 177.049 176.300 -0.031 0.000 1.143 186 D CA 1.517 55.497 54.000 -0.034 0.000 0.700 186 D CB -0.705 40.067 40.800 -0.046 0.000 1.076 186 D HN 1.154 nan 8.370 nan 0.000 0.430 187 G N -0.750 108.047 108.800 -0.005 0.000 2.245 187 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.264 187 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.264 187 G C 0.400 175.321 174.900 0.035 0.000 0.985 187 G CA 0.617 45.711 45.100 -0.009 0.000 0.625 187 G HN 0.527 nan 8.290 nan 0.000 0.536 188 I N 0.753 121.357 120.570 0.056 0.000 2.493 188 I HA 0.557 4.726 4.170 -0.003 0.000 0.298 188 I C 0.426 176.616 176.117 0.120 0.000 0.998 188 I CA -1.334 60.018 61.300 0.087 0.000 1.137 188 I CB 1.705 39.722 38.000 0.028 0.000 1.310 188 I HN 0.060 nan 8.210 nan 0.000 0.445 189 L N 6.391 127.713 121.223 0.165 0.000 2.499 189 L HA 0.169 4.508 4.340 -0.003 0.000 0.273 189 L C 0.984 177.773 176.870 -0.134 0.000 1.195 189 L CA 0.775 55.572 54.840 -0.072 0.000 0.882 189 L CB 0.004 42.032 42.059 -0.051 0.000 1.133 189 L HN 0.562 nan 8.230 nan 0.000 0.483 190 R N 2.495 122.854 120.500 -0.235 0.000 2.221 190 R HA 0.339 4.677 4.340 -0.003 0.000 0.195 190 R C -0.206 176.026 176.300 -0.115 0.000 0.956 190 R CA 0.396 56.395 56.100 -0.169 0.000 1.064 190 R CB 0.088 30.259 30.300 -0.215 0.000 1.049 190 R HN 0.726 nan 8.270 nan 0.000 0.534 191 T N -0.234 114.209 114.554 -0.185 0.000 2.885 191 T HA 0.466 4.814 4.350 -0.003 0.000 0.322 191 T C -0.933 173.782 174.700 0.026 0.000 1.387 191 T CA -0.546 61.539 62.100 -0.025 0.000 1.041 191 T CB 2.618 71.513 68.868 0.044 0.000 1.287 191 T HN -0.161 nan 8.240 nan 0.000 0.491 192 S N 0.629 116.436 115.700 0.178 0.000 2.569 192 S HA 0.852 5.321 4.470 -0.003 0.000 0.280 192 S C -1.201 173.507 174.600 0.180 0.000 1.111 192 S CA -0.748 57.581 58.200 0.216 0.000 0.887 192 S CB 1.965 65.261 63.200 0.159 0.000 1.095 192 S HN 0.613 nan 8.310 nan 0.000 0.476 193 V N 1.363 121.339 119.914 0.103 0.000 2.733 193 V HA 0.833 4.951 4.120 -0.003 0.000 0.306 193 V C -0.543 175.363 176.094 -0.314 0.000 1.084 193 V CA -0.598 61.591 62.300 -0.185 0.000 0.905 193 V CB 1.647 33.267 31.823 -0.338 0.000 1.010 193 V HN 1.043 nan 8.190 nan 0.000 0.424 194 A N 4.347 126.748 122.820 -0.699 0.000 2.350 194 A HA 0.972 5.291 4.320 -0.003 0.000 0.324 194 A C -1.326 175.817 177.584 -0.734 0.000 1.118 194 A CA -0.371 51.203 52.037 -0.771 0.000 0.783 194 A CB 1.071 19.121 19.000 -1.584 0.000 1.236 194 A HN 0.608 nan 8.150 nan 0.000 0.457 195 F N 1.597 121.450 119.950 -0.162 0.000 2.522 195 F HA 0.512 5.037 4.527 -0.003 0.000 0.324 195 F C -1.488 174.283 175.800 -0.047 0.000 1.077 195 F CA -1.790 56.176 58.000 -0.057 0.000 0.944 195 F CB 2.018 41.031 39.000 0.021 0.000 1.175 195 F HN 0.399 nan 8.300 nan 0.000 0.468 196 P HA -0.176 nan 4.420 nan 0.000 0.216 196 P C -0.378 177.007 177.300 0.142 0.000 1.150 196 P CA 1.312 64.495 63.100 0.138 0.000 0.837 196 P CB 0.301 32.076 31.700 0.126 0.000 0.786 197 Q N -0.520 119.368 119.800 0.146 0.000 2.327 197 Q HA 0.593 4.931 4.340 -0.003 0.000 0.270 197 Q C -1.073 174.986 176.000 0.097 0.000 1.022 197 Q CA -0.762 55.100 55.803 0.099 0.000 0.773 197 Q CB 1.888 30.664 28.738 0.064 0.000 1.251 197 Q HN -0.022 nan 8.270 nan 0.000 0.457 198 A N 3.483 126.353 122.820 0.084 0.000 2.242 198 A HA 0.333 4.651 4.320 -0.003 0.000 0.304 198 A C -0.040 177.559 177.584 0.025 0.000 1.100 198 A CA -0.679 51.400 52.037 0.069 0.000 0.860 198 A CB 0.514 19.545 19.000 0.051 0.000 1.168 198 A HN 0.882 nan 8.150 nan 0.000 0.503 199 N N 0.401 119.111 118.700 0.017 0.000 2.359 199 N HA 0.036 4.775 4.740 -0.003 0.000 0.261 199 N C 1.133 176.640 175.510 -0.005 0.000 1.267 199 N CA 0.542 53.592 53.050 -0.001 0.000 0.864 199 N CB 0.943 39.432 38.487 0.003 0.000 1.063 199 N HN 0.604 nan 8.380 nan 0.000 0.474 200 A N 4.357 127.172 122.820 -0.008 0.000 1.940 200 A HA -0.218 4.101 4.320 -0.003 0.000 0.219 200 A C 1.971 179.542 177.584 -0.022 0.000 1.176 200 A CA 1.386 53.415 52.037 -0.012 0.000 0.631 200 A CB -0.261 18.734 19.000 -0.009 0.000 0.814 200 A HN 0.784 nan 8.150 nan 0.000 0.446 201 Q N -0.775 119.014 119.800 -0.020 0.000 2.079 201 Q HA -0.128 4.211 4.340 -0.003 0.000 0.200 201 Q C 2.155 178.136 176.000 -0.033 0.000 0.974 201 Q CA 1.860 57.649 55.803 -0.024 0.000 0.840 201 Q CB -0.435 28.294 28.738 -0.016 0.000 0.898 201 Q HN 0.827 nan 8.270 nan 0.000 0.430 202 Q N 0.210 119.995 119.800 -0.027 0.000 2.020 202 Q HA -0.258 4.081 4.340 -0.003 0.000 0.202 202 Q C 2.139 178.103 176.000 -0.059 0.000 0.982 202 Q CA 1.777 57.560 55.803 -0.034 0.000 0.838 202 Q CB -0.100 28.628 28.738 -0.015 0.000 0.899 202 Q HN 0.336 nan 8.270 nan 0.000 0.423 203 Q N -0.165 119.603 119.800 -0.053 0.000 2.112 203 Q HA -0.216 4.123 4.340 -0.003 0.000 0.206 203 Q C 1.785 177.707 176.000 -0.129 0.000 0.987 203 Q CA 2.214 57.969 55.803 -0.079 0.000 0.858 203 Q CB -0.542 28.169 28.738 -0.045 0.000 0.905 203 Q HN 0.486 nan 8.270 nan 0.000 0.420 204 A N 0.445 123.205 122.820 -0.101 0.000 1.902 204 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 204 A C 2.151 179.659 177.584 -0.127 0.000 1.181 204 A CA 1.583 53.552 52.037 -0.113 0.000 0.623 204 A CB -0.701 18.258 19.000 -0.069 0.000 0.818 204 A HN 0.449 nan 8.150 nan 0.000 0.443 205 R N -0.308 120.131 120.500 -0.101 0.000 2.073 205 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 205 R C 2.332 178.548 176.300 -0.139 0.000 1.134 205 R CA 1.544 57.584 56.100 -0.099 0.000 0.952 205 R CB -0.467 29.789 30.300 -0.074 0.000 0.850 205 R HN 0.421 nan 8.270 nan 0.000 0.433 206 A N 1.437 124.163 122.820 -0.157 0.000 1.865 206 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 206 A C 1.942 179.355 177.584 -0.285 0.000 1.191 206 A CA 1.833 53.754 52.037 -0.194 0.000 0.623 206 A CB -0.571 18.325 19.000 -0.173 0.000 0.826 206 A HN 0.575 nan 8.150 nan 0.000 0.444 207 E N -0.615 119.339 120.200 -0.410 0.000 2.118 207 E HA -0.240 4.109 4.350 -0.003 0.000 0.195 207 E C 2.071 178.435 176.600 -0.394 0.000 0.992 207 E CA 1.193 57.157 56.400 -0.726 0.000 0.804 207 E CB -0.241 28.916 29.700 -0.905 0.000 0.741 207 E HN 0.833 nan 8.360 nan 0.000 0.458 208 E N 0.970 121.032 120.200 -0.230 0.000 2.077 208 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 208 E C 2.159 178.701 176.600 -0.097 0.000 0.989 208 E CA 1.010 57.336 56.400 -0.122 0.000 0.800 208 E CB 0.008 29.655 29.700 -0.088 0.000 0.746 208 E HN 0.244 nan 8.360 nan 0.000 0.452 209 M N 0.174 119.699 119.600 -0.126 0.000 2.086 209 M HA -0.163 4.315 4.480 -0.003 0.000 0.261 209 M C 2.466 178.714 176.300 -0.088 0.000 1.067 209 M CA 0.912 56.144 55.300 -0.114 0.000 1.116 209 M CB -0.349 32.153 32.600 -0.162 0.000 1.348 209 M HN 0.195 nan 8.290 nan 0.000 0.407 210 L N 0.308 121.477 121.223 -0.090 0.000 2.131 210 L HA -0.083 4.256 4.340 -0.003 0.000 0.210 210 L C 2.386 179.313 176.870 0.095 0.000 1.092 210 L CA 1.800 56.643 54.840 0.005 0.000 0.759 210 L CB -0.859 41.248 42.059 0.080 0.000 0.903 210 L HN 0.174 nan 8.230 nan 0.000 0.435 211 S N -0.136 115.637 115.700 0.122 0.000 2.368 211 S HA -0.137 4.331 4.470 -0.003 0.000 0.225 211 S C 2.130 176.774 174.600 0.073 0.000 1.030 211 S CA 1.066 59.367 58.200 0.169 0.000 0.999 211 S CB -0.562 62.732 63.200 0.156 0.000 0.844 211 S HN 0.638 nan 8.310 nan 0.000 0.459 212 A N 1.601 124.440 122.820 0.031 0.000 1.883 212 A HA -0.102 4.217 4.320 -0.003 0.000 0.217 212 A C 2.101 179.694 177.584 0.014 0.000 1.186 212 A CA 1.411 53.458 52.037 0.017 0.000 0.624 212 A CB -0.826 18.175 19.000 0.002 0.000 0.822 212 A HN 0.457 nan 8.150 nan 0.000 0.444 213 I N -0.634 119.940 120.570 0.008 0.000 2.127 213 I HA -0.345 3.824 4.170 -0.003 0.000 0.241 213 I C 2.784 178.894 176.117 -0.013 0.000 1.075 213 I CA 1.959 63.259 61.300 0.001 0.000 1.334 213 I CB -0.297 37.699 38.000 -0.006 0.000 1.040 213 I HN 0.357 nan 8.210 nan 0.000 0.405 214 M N -0.583 119.018 119.600 0.001 0.000 2.229 214 M HA -0.223 4.256 4.480 -0.003 0.000 0.264 214 M C 2.325 178.655 176.300 0.050 0.000 1.063 214 M CA 1.462 56.777 55.300 0.025 0.000 1.114 214 M CB -0.422 32.221 32.600 0.071 0.000 1.387 214 M HN 0.215 nan 8.290 nan 0.000 0.420 215 Q N 1.333 121.157 119.800 0.039 0.000 2.046 215 Q HA -0.208 4.131 4.340 -0.003 0.000 0.200 215 Q C 1.726 177.736 176.000 0.018 0.000 0.975 215 Q CA 2.086 57.908 55.803 0.031 0.000 0.836 215 Q CB -0.304 28.454 28.738 0.032 0.000 0.896 215 Q HN 0.422 nan 8.270 nan 0.000 0.428 216 E N 0.045 120.250 120.200 0.010 0.000 2.070 216 E HA -0.179 4.169 4.350 -0.003 0.000 0.197 216 E C 1.728 178.324 176.600 -0.007 0.000 1.004 216 E CA 1.825 58.223 56.400 -0.003 0.000 0.805 216 E CB -0.499 29.195 29.700 -0.010 0.000 0.744 216 E HN 0.536 nan 8.360 nan 0.000 0.451 217 L N -1.022 120.197 121.223 -0.007 0.000 2.478 217 L HA 0.175 4.514 4.340 -0.003 0.000 0.223 217 L C 1.532 178.410 176.870 0.013 0.000 1.140 217 L CA 0.416 55.251 54.840 -0.008 0.000 0.842 217 L CB -0.298 41.747 42.059 -0.023 0.000 0.953 217 L HN 0.463 nan 8.230 nan 0.000 0.452 218 G N -0.627 108.187 108.800 0.024 0.000 2.176 218 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.252 218 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.252 218 G C -0.015 174.879 174.900 -0.010 0.000 1.024 218 G CA -0.192 44.911 45.100 0.004 0.000 0.755 218 G HN 0.292 nan 8.290 nan 0.000 0.507 219 Y N 0.053 120.278 120.300 -0.126 0.000 2.359 219 Y HA 0.498 5.046 4.550 -0.003 0.000 0.330 219 Y C 0.289 176.068 175.900 -0.202 0.000 1.143 219 Y CA -0.367 57.633 58.100 -0.166 0.000 1.318 219 Y CB 1.271 39.646 38.460 -0.142 0.000 1.234 219 Y HN 0.169 nan 8.280 nan 0.000 0.522 220 V N 5.980 125.346 119.914 -0.914 0.000 2.444 220 V HA 0.833 4.951 4.120 -0.003 0.000 0.294 220 V C 0.164 175.709 176.094 -0.914 0.000 1.022 220 V CA 0.105 61.920 62.300 -0.807 0.000 0.850 220 V CB 0.799 32.009 31.823 -1.023 0.000 0.992 220 V HN 1.161 nan 8.190 nan 0.000 0.426 221 G N 3.527 112.018 108.800 -0.515 0.000 2.316 221 G HA2 0.111 4.069 3.960 -0.003 0.000 0.349 221 G HA3 0.111 4.069 3.960 -0.003 0.000 0.349 221 G C -1.216 173.787 174.900 0.173 0.000 1.274 221 G CA -0.443 44.509 45.100 -0.247 0.000 1.018 221 G HN 0.641 nan 8.290 nan 0.000 0.486 222 V N 1.156 121.367 119.914 0.495 0.000 2.546 222 V HA 0.688 4.806 4.120 -0.003 0.000 0.284 222 V C 0.673 176.952 176.094 0.309 0.000 1.050 222 V CA 0.413 62.895 62.300 0.305 0.000 0.981 222 V CB 1.342 33.265 31.823 0.167 0.000 0.990 222 V HN 0.931 nan 8.190 nan 0.000 0.474 223 M N 4.441 124.118 119.600 0.129 0.000 2.501 223 M HA 0.819 5.298 4.480 -0.003 0.000 0.293 223 M C -1.013 175.253 176.300 -0.058 0.000 1.192 223 M CA -0.472 54.797 55.300 -0.052 0.000 0.886 223 M CB 2.178 34.597 32.600 -0.302 0.000 1.710 223 M HN 0.674 nan 8.290 nan 0.000 0.457 224 A N 4.405 127.155 122.820 -0.117 0.000 2.374 224 A HA 0.835 5.153 4.320 -0.003 0.000 0.317 224 A C -1.392 176.058 177.584 -0.224 0.000 1.094 224 A CA -0.803 51.121 52.037 -0.187 0.000 0.765 224 A CB 1.670 20.442 19.000 -0.381 0.000 1.268 224 A HN 0.973 nan 8.150 nan 0.000 0.438 225 M N 2.294 121.770 119.600 -0.206 0.000 2.142 225 M HA 0.375 4.854 4.480 -0.003 0.000 0.299 225 M C -1.143 175.010 176.300 -0.245 0.000 0.960 225 M CA -0.079 55.096 55.300 -0.207 0.000 0.920 225 M CB 1.214 33.714 32.600 -0.167 0.000 1.541 225 M HN 0.790 nan 8.290 nan 0.000 0.429 226 E N 3.644 123.679 120.200 -0.276 0.000 2.249 226 E HA 0.467 4.816 4.350 -0.003 0.000 0.280 226 E C -1.175 175.204 176.600 -0.370 0.000 1.016 226 E CA -0.584 55.655 56.400 -0.268 0.000 0.830 226 E CB 1.677 31.232 29.700 -0.242 0.000 1.081 226 E HN 0.683 nan 8.360 nan 0.000 0.395 227 C N 2.331 121.431 119.300 -0.332 0.000 2.971 227 C HA 0.573 5.031 4.460 -0.003 0.000 0.310 227 C C -1.087 173.744 174.990 -0.266 0.000 1.285 227 C CA -0.873 57.913 59.018 -0.388 0.000 1.593 227 C CB 0.807 28.418 27.740 -0.215 0.000 2.076 227 C HN 0.610 nan 8.230 nan 0.000 0.472 228 F N 0.995 120.848 119.950 -0.163 0.000 2.495 228 F HA 0.567 5.092 4.527 -0.003 0.000 0.327 228 F C 0.141 175.912 175.800 -0.049 0.000 1.103 228 F CA -1.180 56.703 58.000 -0.195 0.000 0.949 228 F CB 1.145 40.108 39.000 -0.062 0.000 1.142 228 F HN 0.148 nan 8.300 nan 0.000 0.457 229 V N 2.721 122.752 119.914 0.197 0.000 2.432 229 V HA 0.557 4.675 4.120 -0.003 0.000 0.275 229 V C 0.148 176.363 176.094 0.203 0.000 1.043 229 V CA -0.281 62.115 62.300 0.161 0.000 0.925 229 V CB 1.067 32.976 31.823 0.143 0.000 0.985 229 V HN 0.925 nan 8.190 nan 0.000 0.466 230 T N 2.727 117.371 114.554 0.150 0.000 2.865 230 T HA 0.517 4.865 4.350 -0.003 0.000 0.294 230 T C -2.377 172.373 174.700 0.084 0.000 1.119 230 T CA -1.933 60.245 62.100 0.129 0.000 1.007 230 T CB 2.221 71.168 68.868 0.131 0.000 1.225 230 T HN 0.291 nan 8.240 nan 0.000 0.515 231 P HA 0.040 nan 4.420 nan 0.000 0.223 231 P C 0.948 178.270 177.300 0.038 0.000 1.151 231 P CA 0.779 63.906 63.100 0.046 0.000 0.787 231 P CB 0.047 31.769 31.700 0.037 0.000 0.788 232 Q N -0.927 118.899 119.800 0.043 0.000 2.403 232 Q HA 0.353 4.691 4.340 -0.003 0.000 0.203 232 Q C 1.129 177.146 176.000 0.029 0.000 0.932 232 Q CA 0.484 56.307 55.803 0.033 0.000 0.945 232 Q CB -0.245 28.516 28.738 0.039 0.000 1.045 232 Q HN 0.184 nan 8.270 nan 0.000 0.511 233 G N -0.820 108.001 108.800 0.035 0.000 2.396 233 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.254 233 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.254 233 G C -1.286 173.633 174.900 0.032 0.000 1.248 233 G CA -0.990 44.124 45.100 0.024 0.000 1.033 233 G HN 0.076 nan 8.290 nan 0.000 0.502 234 L N -0.204 121.021 121.223 0.003 0.000 2.397 234 L HA 0.639 4.978 4.340 -0.003 0.000 0.271 234 L C 0.138 176.991 176.870 -0.028 0.000 1.148 234 L CA -0.610 54.225 54.840 -0.009 0.000 0.825 234 L CB 0.965 42.986 42.059 -0.062 0.000 1.117 234 L HN 0.475 nan 8.230 nan 0.000 0.456 235 L N 3.421 124.635 121.223 -0.015 0.000 2.346 235 L HA 0.492 4.830 4.340 -0.003 0.000 0.276 235 L C -0.189 176.527 176.870 -0.256 0.000 1.006 235 L CA -0.073 54.729 54.840 -0.063 0.000 0.817 235 L CB 1.847 43.969 42.059 0.105 0.000 1.272 235 L HN 0.344 nan 8.230 nan 0.000 0.421 236 I N 2.806 123.150 120.570 -0.377 0.000 2.371 236 I HA 0.144 4.313 4.170 -0.003 0.000 0.290 236 I C 0.868 176.652 176.117 -0.556 0.000 1.028 236 I CA -0.158 60.808 61.300 -0.557 0.000 1.345 236 I CB 1.072 38.526 38.000 -0.910 0.000 1.407 236 I HN 0.687 nan 8.210 nan 0.000 0.501 237 N N 5.298 123.585 118.700 -0.688 0.000 2.245 237 N HA -0.046 4.692 4.740 -0.003 0.000 0.185 237 N C -0.089 175.287 175.510 -0.225 0.000 1.036 237 N CA 1.051 53.688 53.050 -0.687 0.000 0.857 237 N CB 0.471 38.274 38.487 -1.140 0.000 1.015 237 N HN 0.789 nan 8.380 nan 0.000 0.436 238 E N -1.444 118.652 120.200 -0.174 0.000 2.422 238 E HA 0.357 4.705 4.350 -0.003 0.000 0.280 238 E C -1.564 175.016 176.600 -0.034 0.000 1.091 238 E CA -0.820 55.575 56.400 -0.008 0.000 0.849 238 E CB 0.839 30.512 29.700 -0.046 0.000 1.353 238 E HN 0.015 nan 8.360 nan 0.000 0.449 239 L N 0.368 121.599 121.223 0.012 0.000 2.333 239 L HA 0.887 5.225 4.340 -0.003 0.000 0.269 239 L C -0.773 176.065 176.870 -0.054 0.000 1.010 239 L CA -1.239 53.572 54.840 -0.049 0.000 0.818 239 L CB 2.058 44.103 42.059 -0.024 0.000 1.306 239 L HN 0.779 nan 8.230 nan 0.000 0.430 240 A N 2.186 124.965 122.820 -0.068 0.000 2.332 240 A HA 0.650 4.968 4.320 -0.003 0.000 0.300 240 A C -2.487 175.090 177.584 -0.013 0.000 1.153 240 A CA -1.358 50.691 52.037 0.019 0.000 0.764 240 A CB 0.926 20.010 19.000 0.140 0.000 1.174 240 A HN 0.419 nan 8.150 nan 0.000 0.467 241 P HA 0.239 nan 4.420 nan 0.000 0.220 241 P C -0.544 176.898 177.300 0.237 0.000 1.806 241 P CA 0.178 63.291 63.100 0.021 0.000 0.976 241 P CB -0.723 31.009 31.700 0.053 0.000 1.952 242 R N -1.455 119.119 120.500 0.125 0.000 2.979 242 R HA 0.345 4.683 4.340 -0.003 0.000 0.286 242 R C -0.765 175.515 176.300 -0.034 0.000 0.972 242 R CA -1.075 55.048 56.100 0.038 0.000 0.828 242 R CB -0.345 29.994 30.300 0.066 0.000 1.368 242 R HN -0.149 nan 8.270 nan 0.000 0.511 243 V N -0.996 118.823 119.914 -0.159 0.000 3.032 243 V HA 0.267 4.386 4.120 -0.003 0.000 0.307 243 V C 0.161 176.228 176.094 -0.045 0.000 1.097 243 V CA 0.239 62.420 62.300 -0.197 0.000 1.191 243 V CB 0.385 31.973 31.823 -0.392 0.000 0.964 243 V HN 0.740 nan 8.190 nan 0.000 0.494 244 H N 2.277 121.228 119.070 -0.198 0.000 2.821 244 H HA 0.308 4.862 4.556 -0.003 0.000 0.373 244 H C 0.774 175.895 175.328 -0.344 0.000 1.165 244 H CA -0.153 55.791 56.048 -0.174 0.000 1.154 244 H CB 2.284 31.961 29.762 -0.142 0.000 1.765 244 H HN 0.892 nan 8.280 nan 0.000 0.549 245 N N 0.790 118.969 118.700 -0.868 0.000 2.137 245 N HA -0.213 4.525 4.740 -0.003 0.000 0.190 245 N C 1.456 176.518 175.510 -0.747 0.000 1.017 245 N CA 1.688 54.102 53.050 -1.059 0.000 0.859 245 N CB 0.144 38.246 38.487 -0.641 0.000 1.002 245 N HN 0.555 nan 8.380 nan 0.000 0.428 246 S N -1.326 114.246 115.700 -0.214 0.000 2.547 246 S HA 0.024 4.493 4.470 -0.003 0.000 0.235 246 S C 1.532 176.136 174.600 0.006 0.000 0.980 246 S CA 0.646 58.866 58.200 0.034 0.000 0.941 246 S CB 0.102 63.457 63.200 0.259 0.000 0.763 246 S HN 0.374 nan 8.310 nan 0.000 0.532 247 G N -0.158 108.510 108.800 -0.219 0.000 3.233 247 G HA2 0.166 4.125 3.960 -0.003 0.000 0.234 247 G HA3 0.166 4.125 3.960 -0.003 0.000 0.234 247 G C 0.786 175.344 174.900 -0.570 0.000 1.137 247 G CA -0.321 44.485 45.100 -0.489 0.000 0.763 247 G HN 0.474 nan 8.290 nan 0.000 0.549 248 H N 0.542 119.387 119.070 -0.375 0.000 2.456 248 H HA -0.103 4.452 4.556 -0.003 0.000 0.296 248 H C 2.318 177.473 175.328 -0.289 0.000 1.079 248 H CA 0.698 56.530 56.048 -0.360 0.000 1.322 248 H CB -0.300 29.073 29.762 -0.649 0.000 1.388 248 H HN 0.831 nan 8.280 nan 0.000 0.538 249 W N 1.786 123.054 121.300 -0.053 0.000 2.364 249 W HA -0.179 4.479 4.660 -0.003 0.000 0.281 249 W C 1.266 177.755 176.519 -0.049 0.000 1.219 249 W CA 1.511 58.841 57.345 -0.024 0.000 1.220 249 W CB -1.331 28.112 29.460 -0.028 0.000 1.127 249 W HN 0.213 nan 8.180 nan 0.000 0.556 250 T N -0.822 113.157 114.554 -0.958 0.000 3.025 250 T HA -0.194 4.154 4.350 -0.003 0.000 0.270 250 T C 1.633 176.160 174.700 -0.288 0.000 1.126 250 T CA 1.550 63.089 62.100 -0.936 0.000 1.105 250 T CB -0.487 67.537 68.868 -1.408 0.000 0.884 250 T HN 0.366 nan 8.240 nan 0.000 0.522 251 Q N 1.008 120.733 119.800 -0.125 0.000 2.167 251 Q HA -0.005 4.333 4.340 -0.003 0.000 0.202 251 Q C 1.470 177.486 176.000 0.026 0.000 0.970 251 Q CA 1.602 57.413 55.803 0.014 0.000 0.855 251 Q CB -0.100 28.645 28.738 0.012 0.000 0.911 251 Q HN 0.722 nan 8.270 nan 0.000 0.438 252 N N -2.009 116.713 118.700 0.036 0.000 2.193 252 N HA 0.081 4.819 4.740 -0.003 0.000 0.210 252 N C 0.914 176.481 175.510 0.095 0.000 1.215 252 N CA 0.374 53.410 53.050 -0.023 0.000 0.901 252 N CB 1.017 39.364 38.487 -0.234 0.000 1.060 252 N HN 0.119 nan 8.380 nan 0.000 0.508 253 G N -0.634 108.303 108.800 0.229 0.000 3.126 253 G HA2 0.593 4.552 3.960 -0.003 0.000 0.224 253 G HA3 0.593 4.552 3.960 -0.003 0.000 0.224 253 G C -0.015 175.131 174.900 0.411 0.000 1.142 253 G CA 0.043 45.365 45.100 0.370 0.000 0.759 253 G HN 0.305 nan 8.290 nan 0.000 0.550 254 A N -0.125 122.841 122.820 0.244 0.000 2.469 254 A HA 0.654 4.972 4.320 -0.003 0.000 0.299 254 A C 1.255 178.928 177.584 0.149 0.000 1.098 254 A CA 0.396 52.575 52.037 0.237 0.000 0.737 254 A CB 1.093 20.219 19.000 0.210 0.000 1.312 254 A HN 0.501 nan 8.150 nan 0.000 0.414 255 S N 0.252 116.037 115.700 0.142 0.000 2.453 255 S HA 0.132 4.601 4.470 -0.003 0.000 0.231 255 S C 0.427 175.078 174.600 0.085 0.000 1.005 255 S CA 0.996 59.254 58.200 0.098 0.000 0.949 255 S CB -0.483 62.767 63.200 0.083 0.000 0.774 255 S HN 0.533 nan 8.310 nan 0.000 0.510 256 I N 2.274 122.907 120.570 0.105 0.000 2.478 256 I HA 0.320 4.488 4.170 -0.003 0.000 0.287 256 I C 0.014 176.207 176.117 0.128 0.000 1.042 256 I CA -0.685 60.670 61.300 0.092 0.000 1.067 256 I CB 2.331 40.367 38.000 0.060 0.000 1.233 256 I HN 0.211 nan 8.210 nan 0.000 0.431 257 S N 4.083 119.832 115.700 0.082 0.000 2.645 257 S HA 0.153 4.621 4.470 -0.003 0.000 0.266 257 S C 1.001 175.600 174.600 -0.001 0.000 1.258 257 S CA -0.442 57.763 58.200 0.008 0.000 0.990 257 S CB 1.223 64.463 63.200 0.067 0.000 0.967 257 S HN 0.777 nan 8.310 nan 0.000 0.556 258 Q N 0.031 119.674 119.800 -0.262 0.000 2.226 258 Q HA -0.090 4.248 4.340 -0.003 0.000 0.204 258 Q C 1.224 177.038 176.000 -0.309 0.000 0.975 258 Q CA 1.389 57.027 55.803 -0.275 0.000 0.866 258 Q CB -0.695 27.708 28.738 -0.559 0.000 0.915 258 Q HN 0.731 nan 8.270 nan 0.000 0.440 259 F N 1.794 121.742 119.950 -0.004 0.000 2.163 259 F HA -0.019 4.507 4.527 -0.003 0.000 0.297 259 F C 2.145 177.980 175.800 0.059 0.000 1.094 259 F CA 1.303 59.317 58.000 0.023 0.000 1.290 259 F CB -0.223 38.762 39.000 -0.024 0.000 1.017 259 F HN 0.077 nan 8.300 nan 0.000 0.483 260 E N 0.143 120.456 120.200 0.187 0.000 2.077 260 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 260 E C 2.122 178.771 176.600 0.082 0.000 0.989 260 E CA 1.093 57.564 56.400 0.119 0.000 0.800 260 E CB -0.414 29.341 29.700 0.091 0.000 0.746 260 E HN 0.236 nan 8.360 nan 0.000 0.452 261 L N 0.574 121.840 121.223 0.071 0.000 2.046 261 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 261 L C 2.344 179.235 176.870 0.034 0.000 1.077 261 L CA 1.915 56.775 54.840 0.034 0.000 0.747 261 L CB -0.425 41.656 42.059 0.036 0.000 0.896 261 L HN 0.144 nan 8.230 nan 0.000 0.432 262 H N -0.941 118.121 119.070 -0.013 0.000 2.352 262 H HA -0.157 4.398 4.556 -0.003 0.000 0.299 262 H C 2.044 177.378 175.328 0.009 0.000 1.097 262 H CA 2.278 58.321 56.048 -0.008 0.000 1.311 262 H CB -0.131 29.639 29.762 0.013 0.000 1.377 262 H HN 0.360 nan 8.280 nan 0.000 0.504 263 L N -0.527 120.716 121.223 0.035 0.000 2.156 263 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 263 L C 2.678 179.527 176.870 -0.036 0.000 1.095 263 L CA 1.046 55.880 54.840 -0.010 0.000 0.770 263 L CB -0.273 41.821 42.059 0.057 0.000 0.914 263 L HN 0.203 nan 8.230 nan 0.000 0.439 264 R N 0.095 120.582 120.500 -0.020 0.000 2.073 264 R HA -0.143 4.195 4.340 -0.003 0.000 0.234 264 R C 2.503 178.785 176.300 -0.028 0.000 1.134 264 R CA 1.480 57.571 56.100 -0.015 0.000 0.952 264 R CB -0.567 29.726 30.300 -0.011 0.000 0.850 264 R HN 0.349 nan 8.270 nan 0.000 0.433 265 A N 1.760 124.523 122.820 -0.094 0.000 1.865 265 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 265 A C 2.232 179.737 177.584 -0.132 0.000 1.191 265 A CA 1.833 53.784 52.037 -0.143 0.000 0.623 265 A CB -0.820 18.032 19.000 -0.246 0.000 0.826 265 A HN 0.512 nan 8.150 nan 0.000 0.444 266 I N -1.848 118.586 120.570 -0.227 0.000 2.614 266 I HA -0.104 4.064 4.170 -0.003 0.000 0.258 266 I C 1.810 178.034 176.117 0.179 0.000 1.189 266 I CA 1.995 63.228 61.300 -0.113 0.000 1.462 266 I CB -0.607 37.237 38.000 -0.261 0.000 1.092 266 I HN 0.332 nan 8.210 nan 0.000 0.442 267 T N -3.532 111.089 114.554 0.112 0.000 3.122 267 T HA 0.130 4.478 4.350 -0.003 0.000 0.250 267 T C 0.705 175.463 174.700 0.096 0.000 1.067 267 T CA 0.176 62.336 62.100 0.099 0.000 0.966 267 T CB -0.310 68.586 68.868 0.045 0.000 1.002 267 T HN 0.427 nan 8.240 nan 0.000 0.542 268 D N 0.490 121.008 120.400 0.197 0.000 2.800 268 D HA -0.118 4.521 4.640 -0.003 0.000 0.232 268 D C -0.242 176.090 176.300 0.053 0.000 1.137 268 D CA 0.313 54.393 54.000 0.134 0.000 0.718 268 D CB -1.660 39.102 40.800 -0.063 0.000 1.084 268 D HN 0.535 nan 8.370 nan 0.000 0.432 269 L N -0.539 120.712 121.223 0.046 0.000 2.448 269 L HA 0.520 4.858 4.340 -0.003 0.000 0.258 269 L C -1.499 175.380 176.870 0.015 0.000 1.104 269 L CA -1.782 53.070 54.840 0.021 0.000 0.800 269 L CB 0.257 42.325 42.059 0.015 0.000 1.241 269 L HN -0.155 nan 8.230 nan 0.000 0.472 270 P HA 0.058 nan 4.420 nan 0.000 0.269 270 P C -0.693 176.601 177.300 -0.011 0.000 1.209 270 P CA -0.116 62.984 63.100 0.000 0.000 0.776 270 P CB 0.531 32.231 31.700 -0.000 0.000 0.876 271 L N 4.311 125.522 121.223 -0.021 0.000 2.732 271 L HA 0.368 4.707 4.340 -0.003 0.000 0.246 271 L C -2.168 174.669 176.870 -0.055 0.000 1.407 271 L CA -1.755 53.058 54.840 -0.046 0.000 0.861 271 L CB 0.161 42.186 42.059 -0.058 0.000 1.161 271 L HN 0.266 nan 8.230 nan 0.000 0.510 272 P HA 0.103 nan 4.420 nan 0.000 0.274 272 P C -0.769 176.493 177.300 -0.064 0.000 1.246 272 P CA -0.477 62.600 63.100 -0.038 0.000 0.795 272 P CB 0.683 32.373 31.700 -0.018 0.000 1.006 273 Q N 1.952 121.719 119.800 -0.054 0.000 2.286 273 Q HA 0.224 4.563 4.340 -0.003 0.000 0.267 273 Q C -2.250 173.712 176.000 -0.063 0.000 1.028 273 Q CA -1.385 54.372 55.803 -0.077 0.000 0.901 273 Q CB -0.622 28.098 28.738 -0.029 0.000 1.183 273 Q HN 0.247 nan 8.270 nan 0.000 0.392 274 P HA -0.007 nan 4.420 nan 0.000 0.269 274 P C -1.118 176.212 177.300 0.050 0.000 1.209 274 P CA -0.224 62.861 63.100 -0.026 0.000 0.776 274 P CB 0.676 32.341 31.700 -0.059 0.000 0.876 275 V N 3.790 123.758 119.914 0.089 0.000 2.546 275 V HA 0.235 4.354 4.120 -0.003 0.000 0.284 275 V C 0.206 176.404 176.094 0.173 0.000 1.050 275 V CA -0.063 62.302 62.300 0.110 0.000 0.981 275 V CB 1.448 33.323 31.823 0.087 0.000 0.990 275 V HN 0.212 nan 8.190 nan 0.000 0.474 276 V N 5.060 125.086 119.914 0.188 0.000 2.488 276 V HA 0.432 4.551 4.120 -0.003 0.000 0.293 276 V C 0.082 176.274 176.094 0.163 0.000 1.027 276 V CA -0.538 61.905 62.300 0.238 0.000 0.862 276 V CB 1.623 33.651 31.823 0.340 0.000 1.008 276 V HN 0.874 nan 8.190 nan 0.000 0.428 277 N N 2.385 121.167 118.700 0.137 0.000 2.332 277 N HA 0.185 4.923 4.740 -0.003 0.000 0.190 277 N C 0.185 175.748 175.510 0.089 0.000 1.117 277 N CA 0.244 53.355 53.050 0.102 0.000 0.883 277 N CB 0.535 39.073 38.487 0.085 0.000 1.089 277 N HN 0.547 nan 8.380 nan 0.000 0.480 278 N N 0.356 119.105 118.700 0.082 0.000 2.380 278 N HA 0.481 5.219 4.740 -0.003 0.000 0.290 278 N C -2.738 172.772 175.510 0.000 0.000 1.236 278 N CA -1.246 51.834 53.050 0.050 0.000 0.780 278 N CB 1.646 40.157 38.487 0.040 0.000 1.438 278 N HN -0.149 nan 8.380 nan 0.000 0.491 279 P HA 0.362 nan 4.420 nan 0.000 0.276 279 P C -0.685 176.505 177.300 -0.185 0.000 1.252 279 P CA -0.146 62.842 63.100 -0.188 0.000 0.802 279 P CB 0.763 32.373 31.700 -0.149 0.000 1.035 280 S N -0.426 115.089 115.700 -0.308 0.000 2.595 280 S HA 0.640 5.108 4.470 -0.003 0.000 0.281 280 S C -1.052 173.469 174.600 -0.132 0.000 1.117 280 S CA -0.541 57.570 58.200 -0.148 0.000 0.873 280 S CB 1.437 64.570 63.200 -0.111 0.000 1.108 280 S HN 0.121 nan 8.310 nan 0.000 0.477 281 V N 2.857 122.796 119.914 0.041 0.000 2.709 281 V HA 0.608 4.727 4.120 -0.003 0.000 0.308 281 V C -0.683 175.509 176.094 0.163 0.000 1.062 281 V CA -0.551 61.806 62.300 0.094 0.000 0.901 281 V CB 1.944 33.858 31.823 0.151 0.000 1.003 281 V HN 0.891 nan 8.190 nan 0.000 0.425 282 M N 5.560 125.267 119.600 0.178 0.000 2.327 282 M HA 0.650 5.128 4.480 -0.003 0.000 0.298 282 M C -2.062 174.342 176.300 0.173 0.000 1.065 282 M CA -0.498 54.930 55.300 0.212 0.000 0.916 282 M CB 1.767 34.491 32.600 0.206 0.000 1.630 282 M HN 0.590 nan 8.290 nan 0.000 0.442 283 I N 4.430 125.100 120.570 0.167 0.000 2.362 283 I HA 0.305 4.474 4.170 -0.003 0.000 0.289 283 I C -0.306 175.907 176.117 0.160 0.000 0.994 283 I CA -0.786 60.597 61.300 0.138 0.000 1.158 283 I CB 1.621 39.666 38.000 0.075 0.000 1.315 283 I HN 0.655 nan 8.210 nan 0.000 0.451 284 N N 6.436 125.228 118.700 0.154 0.000 2.530 284 N HA 0.374 5.113 4.740 -0.003 0.000 0.273 284 N C -0.820 174.818 175.510 0.212 0.000 1.173 284 N CA -0.105 53.045 53.050 0.168 0.000 0.967 284 N CB 1.140 39.686 38.487 0.098 0.000 1.109 284 N HN 0.414 nan 8.380 nan 0.000 0.453 285 L N 3.677 124.994 121.223 0.157 0.000 2.257 285 L HA 0.494 4.832 4.340 -0.003 0.000 0.290 285 L C -0.169 176.803 176.870 0.170 0.000 1.044 285 L CA -0.368 54.592 54.840 0.199 0.000 0.810 285 L CB 0.512 42.625 42.059 0.090 0.000 1.193 285 L HN 0.321 nan 8.230 nan 0.000 0.425 286 I N 2.739 123.456 120.570 0.245 0.000 2.439 286 I HA 0.368 4.536 4.170 -0.003 0.000 0.285 286 I C 0.988 177.197 176.117 0.154 0.000 1.021 286 I CA -0.336 61.039 61.300 0.126 0.000 1.091 286 I CB 1.830 39.844 38.000 0.023 0.000 1.242 286 I HN 0.793 nan 8.210 nan 0.000 0.439 287 G N 3.837 112.713 108.800 0.127 0.000 2.187 287 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.261 287 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.261 287 G C 0.112 175.125 174.900 0.188 0.000 1.000 287 G CA 0.513 45.691 45.100 0.130 0.000 0.718 287 G HN 0.550 nan 8.290 nan 0.000 0.519 288 S N 0.044 115.904 115.700 0.267 0.000 2.578 288 S HA 0.588 5.056 4.470 -0.003 0.000 0.301 288 S C -0.313 174.492 174.600 0.342 0.000 1.091 288 S CA -0.889 57.489 58.200 0.296 0.000 1.032 288 S CB 1.860 65.283 63.200 0.372 0.000 1.064 288 S HN 0.259 nan 8.310 nan 0.000 0.508 289 D N 1.334 121.866 120.400 0.220 0.000 2.339 289 D HA 0.170 4.809 4.640 -0.003 0.000 0.245 289 D C 0.135 176.401 176.300 -0.055 0.000 1.115 289 D CA -0.245 53.837 54.000 0.136 0.000 0.917 289 D CB 1.102 41.895 40.800 -0.010 0.000 1.192 289 D HN 0.251 nan 8.370 nan 0.000 0.428 290 V N 2.150 121.764 119.914 -0.500 0.000 2.843 290 V HA 0.072 4.191 4.120 -0.003 0.000 0.305 290 V C -0.155 175.228 176.094 -1.184 0.000 1.065 290 V CA -0.038 61.630 62.300 -1.052 0.000 1.116 290 V CB 1.036 31.774 31.823 -1.808 0.000 0.968 290 V HN 0.506 nan 8.190 nan 0.000 0.487 291 N N 4.732 122.263 118.700 -1.949 0.000 2.540 291 N HA 0.292 5.030 4.740 -0.003 0.000 0.275 291 N C -0.085 174.556 175.510 -1.448 0.000 1.053 291 N CA -0.401 51.701 53.050 -1.581 0.000 0.876 291 N CB 0.786 38.270 38.487 -1.672 0.000 1.284 291 N HN 0.649 nan 8.380 nan 0.000 0.518 292 Y N 0.971 120.865 120.300 -0.677 0.000 2.569 292 Y HA -0.122 4.426 4.550 -0.003 0.000 0.293 292 Y C 1.157 176.866 175.900 -0.319 0.000 1.144 292 Y CA 0.498 58.349 58.100 -0.415 0.000 1.321 292 Y CB 0.305 38.592 38.460 -0.289 0.000 0.982 292 Y HN 0.501 nan 8.280 nan 0.000 0.558 293 D N -0.951 119.271 120.400 -0.298 0.000 2.263 293 D HA -0.187 4.451 4.640 -0.003 0.000 0.208 293 D C 1.539 177.819 176.300 -0.032 0.000 0.971 293 D CA 0.828 54.734 54.000 -0.157 0.000 0.867 293 D CB -0.355 40.341 40.800 -0.172 0.000 0.929 293 D HN 0.394 nan 8.370 nan 0.000 0.492 294 W N 0.776 122.041 121.300 -0.059 0.000 2.364 294 W HA -0.044 4.615 4.660 -0.002 0.000 0.281 294 W C 1.770 178.268 176.519 -0.036 0.000 1.219 294 W CA 0.327 57.636 57.345 -0.060 0.000 1.220 294 W CB -0.939 28.467 29.460 -0.090 0.000 1.127 294 W HN 0.113 nan 8.180 nan 0.000 0.556 295 L N 0.267 121.594 121.223 0.174 0.000 2.622 295 L HA -0.071 4.268 4.340 -0.003 0.000 0.233 295 L C 1.888 178.784 176.870 0.045 0.000 1.156 295 L CA 0.777 55.678 54.840 0.102 0.000 0.866 295 L CB -0.697 41.425 42.059 0.105 0.000 0.980 295 L HN -0.053 nan 8.230 nan 0.000 0.448 296 K N 0.491 120.918 120.400 0.044 0.000 2.366 296 K HA 0.084 4.403 4.320 -0.003 0.000 0.198 296 K C 0.433 177.045 176.600 0.019 0.000 1.044 296 K CA 0.471 56.770 56.287 0.019 0.000 0.973 296 K CB 0.146 32.655 32.500 0.015 0.000 0.767 296 K HN 0.282 nan 8.250 nan 0.000 0.475 297 L N 3.214 124.458 121.223 0.034 0.000 2.259 297 L HA 0.178 4.516 4.340 -0.003 0.000 0.288 297 L C -1.478 175.386 176.870 -0.011 0.000 1.051 297 L CA -1.664 53.187 54.840 0.018 0.000 0.824 297 L CB 0.852 42.932 42.059 0.035 0.000 1.206 297 L HN -0.104 nan 8.230 nan 0.000 0.429 298 P HA -0.147 nan 4.420 nan 0.000 0.225 298 P C 1.256 178.501 177.300 -0.091 0.000 1.148 298 P CA 1.080 64.151 63.100 -0.048 0.000 0.779 298 P CB 0.500 32.183 31.700 -0.028 0.000 0.780 299 L N -0.900 120.278 121.223 -0.075 0.000 2.509 299 L HA 0.073 4.411 4.340 -0.003 0.000 0.222 299 L C 0.834 177.596 176.870 -0.180 0.000 1.123 299 L CA -0.013 54.770 54.840 -0.095 0.000 0.856 299 L CB -0.017 42.027 42.059 -0.025 0.000 0.985 299 L HN -0.239 nan 8.230 nan 0.000 0.456 300 V N 0.836 120.663 119.914 -0.145 0.000 2.521 300 V HA -0.001 4.118 4.120 -0.003 0.000 0.286 300 V C 0.027 175.967 176.094 -0.256 0.000 1.034 300 V CA -0.174 62.059 62.300 -0.113 0.000 1.045 300 V CB 0.354 32.170 31.823 -0.010 0.000 0.974 300 V HN 0.147 nan 8.190 nan 0.000 0.480 301 H N 5.028 124.149 119.070 0.084 0.000 2.581 301 H HA 0.334 4.889 4.556 -0.003 0.000 0.308 301 H C -0.289 175.048 175.328 0.016 0.000 1.040 301 H CA -0.759 55.320 56.048 0.052 0.000 1.231 301 H CB 1.794 31.648 29.762 0.153 0.000 1.396 301 H HN 0.475 nan 8.280 nan 0.000 0.467 302 L N 5.021 126.246 121.223 0.005 0.000 2.305 302 L HA 0.192 4.531 4.340 -0.003 0.000 0.281 302 L C -0.344 176.392 176.870 -0.223 0.000 1.085 302 L CA -0.107 54.731 54.840 -0.004 0.000 0.813 302 L CB 0.331 42.449 42.059 0.098 0.000 1.157 302 L HN 0.550 nan 8.230 nan 0.000 0.436 303 H N 5.974 124.972 119.070 -0.120 0.000 2.953 303 H HA 0.121 4.676 4.556 -0.002 0.000 0.290 303 H C -1.443 173.786 175.328 -0.164 0.000 1.113 303 H CA -0.395 55.526 56.048 -0.212 0.000 1.454 303 H CB 0.781 30.121 29.762 -0.703 0.000 1.525 303 H HN 0.719 nan 8.280 nan 0.000 0.505 304 W N 4.123 125.358 121.300 -0.108 0.000 2.417 304 W HA 0.085 4.743 4.660 -0.002 0.000 0.317 304 W C -0.735 175.814 176.519 0.051 0.000 1.121 304 W CA -0.573 56.690 57.345 -0.135 0.000 1.208 304 W CB 0.942 30.379 29.460 -0.037 0.000 1.253 304 W HN 0.550 nan 8.180 nan 0.000 0.533 305 Y N 2.613 122.543 120.300 -0.617 0.000 2.511 305 Y HA -0.049 4.500 4.550 -0.003 0.000 0.279 305 Y C 1.393 177.079 175.900 -0.356 0.000 1.157 305 Y CA 0.396 58.249 58.100 -0.411 0.000 1.300 305 Y CB -0.737 37.510 38.460 -0.355 0.000 1.052 305 Y HN 0.484 nan 8.280 nan 0.000 0.529 306 D N 0.387 120.573 120.400 -0.357 0.000 2.870 306 D HA -0.210 4.429 4.640 -0.003 0.000 0.228 306 D C -0.487 175.797 176.300 -0.028 0.000 1.147 306 D CA 0.604 54.614 54.000 0.015 0.000 0.757 306 D CB -1.006 39.861 40.800 0.112 0.000 1.091 306 D HN 0.336 nan 8.370 nan 0.000 0.429 307 K N 0.372 120.682 120.400 -0.151 0.000 2.166 307 K HA 0.348 4.667 4.320 -0.003 0.000 0.245 307 K C 0.280 176.869 176.600 -0.017 0.000 0.967 307 K CA -0.862 55.382 56.287 -0.071 0.000 0.863 307 K CB 1.367 33.816 32.500 -0.085 0.000 1.107 307 K HN 0.190 nan 8.250 nan 0.000 0.436 308 E N 1.839 122.053 120.200 0.023 0.000 2.360 308 E HA 0.040 4.388 4.350 -0.003 0.000 0.269 308 E C -0.838 175.796 176.600 0.056 0.000 1.022 308 E CA -0.453 55.983 56.400 0.060 0.000 0.887 308 E CB 0.816 30.547 29.700 0.051 0.000 0.990 308 E HN 0.173 nan 8.360 nan 0.000 0.426 309 V N 6.230 126.205 119.914 0.100 0.000 2.439 309 V HA 0.208 4.326 4.120 -0.003 0.000 0.271 309 V C 0.585 176.729 176.094 0.083 0.000 1.040 309 V CA 0.362 62.727 62.300 0.108 0.000 1.002 309 V CB 0.270 32.197 31.823 0.174 0.000 1.000 309 V HN 0.657 nan 8.190 nan 0.000 0.477 310 R N 4.379 124.921 120.500 0.069 0.000 2.837 310 R HA 0.472 4.811 4.340 -0.003 0.000 0.271 310 R C -2.812 173.526 176.300 0.063 0.000 0.993 310 R CA -2.171 53.965 56.100 0.061 0.000 0.931 310 R CB 2.500 32.830 30.300 0.051 0.000 1.206 310 R HN 0.360 nan 8.270 nan 0.000 0.474 311 P HA 0.016 nan 4.420 nan 0.000 0.265 311 P C 0.317 177.643 177.300 0.044 0.000 1.193 311 P CA 1.002 64.132 63.100 0.050 0.000 0.765 311 P CB 0.581 32.304 31.700 0.039 0.000 0.823 312 G N 2.072 110.897 108.800 0.041 0.000 2.189 312 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.267 312 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.267 312 G C 0.404 175.337 174.900 0.056 0.000 0.975 312 G CA -0.152 44.969 45.100 0.035 0.000 0.644 312 G HN 0.617 nan 8.290 nan 0.000 0.537 313 R N 0.738 121.275 120.500 0.062 0.000 2.357 313 R HA 0.422 4.761 4.340 -0.003 0.000 0.296 313 R C 0.286 176.626 176.300 0.065 0.000 1.052 313 R CA -0.574 55.566 56.100 0.066 0.000 0.988 313 R CB 0.391 30.722 30.300 0.052 0.000 1.025 313 R HN 0.179 nan 8.270 nan 0.000 0.469 314 K N 3.144 123.597 120.400 0.088 0.000 2.378 314 K HA 0.046 4.365 4.320 -0.003 0.000 0.288 314 K C 0.923 177.585 176.600 0.102 0.000 1.057 314 K CA -0.156 56.207 56.287 0.127 0.000 0.971 314 K CB 1.032 33.658 32.500 0.210 0.000 0.975 314 K HN 0.460 nan 8.250 nan 0.000 0.475 315 V N -0.311 119.537 119.914 -0.110 0.000 3.621 315 V HA 0.363 4.481 4.120 -0.003 0.000 0.263 315 V C 0.703 176.111 176.094 -1.144 0.000 1.272 315 V CA 0.532 62.536 62.300 -0.492 0.000 1.080 315 V CB 0.316 31.846 31.823 -0.490 0.000 0.816 315 V HN 0.833 nan 8.190 nan 0.000 0.451 316 G N 0.009 108.176 108.800 -1.055 0.000 2.341 316 G HA2 0.542 4.500 3.960 -0.003 0.000 0.299 316 G HA3 0.542 4.500 3.960 -0.003 0.000 0.299 316 G C -1.448 173.161 174.900 -0.485 0.000 1.274 316 G CA -0.100 44.137 45.100 -1.440 0.000 0.853 316 G HN 1.065 nan 8.290 nan 0.000 0.493 317 H N -1.647 117.304 119.070 -0.197 0.000 3.042 317 H HA 0.662 5.216 4.556 -0.002 0.000 0.346 317 H C -1.969 173.420 175.328 0.102 0.000 1.294 317 H CA -0.944 55.124 56.048 0.034 0.000 1.141 317 H CB 1.310 31.188 29.762 0.194 0.000 1.872 317 H HN 0.583 nan 8.280 nan 0.000 0.541 318 L N 2.162 123.495 121.223 0.183 0.000 2.362 318 L HA 0.394 4.732 4.340 -0.003 0.000 0.275 318 L C -0.609 176.442 176.870 0.302 0.000 0.998 318 L CA -0.856 54.064 54.840 0.134 0.000 0.820 318 L CB 1.848 43.855 42.059 -0.086 0.000 1.270 318 L HN 0.490 nan 8.230 nan 0.000 0.415 319 N N 3.113 122.051 118.700 0.397 0.000 2.370 319 N HA 0.812 5.550 4.740 -0.003 0.000 0.303 319 N C -1.274 174.443 175.510 0.346 0.000 1.103 319 N CA -0.475 52.815 53.050 0.399 0.000 0.848 319 N CB 2.374 41.138 38.487 0.462 0.000 1.235 319 N HN 0.239 nan 8.380 nan 0.000 0.496 320 L N 0.121 121.505 121.223 0.269 0.000 2.455 320 L HA 0.618 4.957 4.340 -0.003 0.000 0.264 320 L C 0.064 177.033 176.870 0.165 0.000 0.968 320 L CA -0.516 54.448 54.840 0.207 0.000 0.827 320 L CB 1.770 43.893 42.059 0.106 0.000 1.317 320 L HN 0.467 nan 8.230 nan 0.000 0.407 321 T N 1.153 115.800 114.554 0.155 0.000 2.982 321 T HA 0.687 5.035 4.350 -0.003 0.000 0.321 321 T C -2.227 172.510 174.700 0.062 0.000 1.229 321 T CA -0.323 61.832 62.100 0.093 0.000 1.044 321 T CB 1.497 70.448 68.868 0.139 0.000 1.184 321 T HN 0.809 nan 8.240 nan 0.000 0.477 322 D N 1.099 121.500 120.400 0.003 0.000 2.720 322 D HA 0.179 4.817 4.640 -0.003 0.000 0.239 322 D C 0.917 177.200 176.300 -0.029 0.000 1.218 322 D CA -0.070 53.926 54.000 -0.006 0.000 0.748 322 D CB 1.822 42.603 40.800 -0.031 0.000 1.387 322 D HN 0.545 nan 8.370 nan 0.000 0.438 323 S N 1.301 116.996 115.700 -0.007 0.000 2.453 323 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 323 S C 0.623 175.204 174.600 -0.031 0.000 1.005 323 S CA 0.542 58.739 58.200 -0.005 0.000 0.949 323 S CB 0.066 63.274 63.200 0.013 0.000 0.774 323 S HN 0.418 nan 8.310 nan 0.000 0.510 324 D N 2.747 123.117 120.400 -0.051 0.000 2.422 324 D HA 0.208 4.847 4.640 -0.003 0.000 0.227 324 D C 1.439 177.652 176.300 -0.146 0.000 1.190 324 D CA 0.305 54.263 54.000 -0.070 0.000 0.905 324 D CB 1.190 41.962 40.800 -0.047 0.000 1.034 324 D HN 0.350 nan 8.370 nan 0.000 0.507 325 T N 0.142 114.580 114.554 -0.193 0.000 2.803 325 T HA -0.250 4.098 4.350 -0.003 0.000 0.269 325 T C 1.904 176.419 174.700 -0.308 0.000 1.052 325 T CA 1.593 63.448 62.100 -0.409 0.000 1.136 325 T CB -0.329 68.277 68.868 -0.437 0.000 0.864 325 T HN 0.296 nan 8.240 nan 0.000 0.467 326 S N 1.757 117.369 115.700 -0.146 0.000 2.399 326 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 326 S C 2.259 176.804 174.600 -0.092 0.000 1.022 326 S CA 0.389 58.536 58.200 -0.088 0.000 0.983 326 S CB -0.518 62.655 63.200 -0.045 0.000 0.803 326 S HN 0.483 nan 8.310 nan 0.000 0.480 327 R N 0.853 121.290 120.500 -0.105 0.000 2.075 327 R HA 0.141 4.479 4.340 -0.003 0.000 0.232 327 R C 2.399 178.641 176.300 -0.098 0.000 1.126 327 R CA 1.250 57.301 56.100 -0.080 0.000 0.963 327 R CB -0.830 29.430 30.300 -0.067 0.000 0.858 327 R HN 0.480 nan 8.270 nan 0.000 0.435 328 L N -0.068 121.044 121.223 -0.184 0.000 2.017 328 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 328 L C 2.414 179.223 176.870 -0.101 0.000 1.073 328 L CA 1.502 56.227 54.840 -0.191 0.000 0.745 328 L CB -0.856 40.941 42.059 -0.437 0.000 0.894 328 L HN 0.170 nan 8.230 nan 0.000 0.432 329 T N 0.059 114.546 114.554 -0.111 0.000 2.720 329 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 329 T C 2.001 176.711 174.700 0.017 0.000 1.037 329 T CA 1.426 63.535 62.100 0.014 0.000 1.144 329 T CB -0.211 68.674 68.868 0.028 0.000 0.864 329 T HN 0.456 nan 8.240 nan 0.000 0.444 330 A N 1.104 123.919 122.820 -0.008 0.000 1.898 330 A HA -0.099 4.220 4.320 -0.003 0.000 0.216 330 A C 2.555 180.145 177.584 0.010 0.000 1.181 330 A CA 1.957 53.996 52.037 0.003 0.000 0.620 330 A CB -1.143 17.854 19.000 -0.006 0.000 0.819 330 A HN 0.464 nan 8.150 nan 0.000 0.442 331 T N 0.555 115.110 114.554 0.002 0.000 2.788 331 T HA -0.067 4.282 4.350 -0.003 0.000 0.268 331 T C 1.786 176.502 174.700 0.027 0.000 1.044 331 T CA 1.416 63.523 62.100 0.011 0.000 1.139 331 T CB -0.375 68.494 68.868 0.002 0.000 0.867 331 T HN 0.375 nan 8.240 nan 0.000 0.454 332 L N 0.655 121.902 121.223 0.039 0.000 2.046 332 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 332 L C 2.771 179.675 176.870 0.057 0.000 1.077 332 L CA 1.352 56.228 54.840 0.060 0.000 0.747 332 L CB -0.488 41.629 42.059 0.098 0.000 0.896 332 L HN 0.224 nan 8.230 nan 0.000 0.432 333 E N 0.649 120.881 120.200 0.052 0.000 2.077 333 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 333 E C 2.097 178.725 176.600 0.046 0.000 0.989 333 E CA 1.539 57.969 56.400 0.050 0.000 0.800 333 E CB -0.101 29.624 29.700 0.042 0.000 0.746 333 E HN 0.378 nan 8.360 nan 0.000 0.452 334 A N 0.126 122.971 122.820 0.041 0.000 2.067 334 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 334 A C 2.193 179.811 177.584 0.057 0.000 1.158 334 A CA 0.858 52.921 52.037 0.043 0.000 0.661 334 A CB -0.485 18.537 19.000 0.036 0.000 0.801 334 A HN 0.353 nan 8.150 nan 0.000 0.452 335 L N -0.487 120.767 121.223 0.051 0.000 2.156 335 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 335 L C 2.309 179.212 176.870 0.055 0.000 1.095 335 L CA 0.753 55.621 54.840 0.047 0.000 0.770 335 L CB -0.417 41.639 42.059 -0.006 0.000 0.914 335 L HN 0.405 nan 8.230 nan 0.000 0.439 336 I N 0.689 121.295 120.570 0.060 0.000 2.118 336 I HA -0.247 3.922 4.170 -0.003 0.000 0.241 336 I C -0.346 175.816 176.117 0.075 0.000 1.070 336 I CA 1.550 62.893 61.300 0.072 0.000 1.327 336 I CB -1.707 36.338 38.000 0.074 0.000 1.034 336 I HN 0.263 nan 8.210 nan 0.000 0.405 337 P HA -0.064 nan 4.420 nan 0.000 0.233 337 P C 1.357 178.701 177.300 0.073 0.000 1.167 337 P CA 1.225 64.363 63.100 0.062 0.000 0.770 337 P CB -0.014 31.715 31.700 0.048 0.000 0.837 338 L N -1.454 119.833 121.223 0.106 0.000 2.653 338 L HA 0.255 4.593 4.340 -0.003 0.000 0.231 338 L C 0.863 177.885 176.870 0.253 0.000 1.153 338 L CA 0.059 54.997 54.840 0.163 0.000 0.933 338 L CB -0.198 42.021 42.059 0.267 0.000 1.175 338 L HN -0.080 nan 8.230 nan 0.000 0.473 339 L N -1.045 120.252 121.223 0.124 0.000 2.350 339 L HA 0.549 4.887 4.340 -0.003 0.000 0.260 339 L C -2.325 174.590 176.870 0.075 0.000 1.015 339 L CA -1.939 52.911 54.840 0.016 0.000 0.821 339 L CB 2.125 44.038 42.059 -0.243 0.000 1.370 339 L HN -0.258 nan 8.230 nan 0.000 0.416 340 P HA 0.055 nan 4.420 nan 0.000 0.269 340 P C -2.097 175.376 177.300 0.287 0.000 1.217 340 P CA -0.774 62.467 63.100 0.237 0.000 0.783 340 P CB 0.143 32.047 31.700 0.339 0.000 0.898 341 P HA -0.221 nan 4.420 nan 0.000 0.216 341 P C 1.293 178.680 177.300 0.146 0.000 1.153 341 P CA 1.477 64.662 63.100 0.142 0.000 0.858 341 P CB -0.342 31.414 31.700 0.093 0.000 0.789 342 E N -0.970 119.307 120.200 0.127 0.000 2.455 342 E HA -0.214 4.134 4.350 -0.003 0.000 0.202 342 E C 0.995 177.577 176.600 -0.031 0.000 1.045 342 E CA 1.258 57.664 56.400 0.011 0.000 0.872 342 E CB -1.039 28.614 29.700 -0.079 0.000 0.792 342 E HN 0.368 nan 8.360 nan 0.000 0.542 343 Y N 0.594 120.915 120.300 0.035 0.000 2.523 343 Y HA 0.283 4.831 4.550 -0.002 0.000 0.279 343 Y C 2.626 178.548 175.900 0.037 0.000 1.139 343 Y CA 0.490 58.606 58.100 0.028 0.000 1.296 343 Y CB -0.011 38.466 38.460 0.027 0.000 1.045 343 Y HN 0.167 nan 8.280 nan 0.000 0.538 344 A N -0.583 122.345 122.820 0.181 0.000 1.908 344 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 344 A C 2.486 180.138 177.584 0.114 0.000 1.181 344 A CA 2.069 54.186 52.037 0.133 0.000 0.627 344 A CB -1.117 17.946 19.000 0.105 0.000 0.818 344 A HN 0.375 nan 8.150 nan 0.000 0.445 345 S N -0.677 115.073 115.700 0.082 0.000 2.359 345 S HA -0.085 4.384 4.470 -0.003 0.000 0.224 345 S C 2.050 176.717 174.600 0.112 0.000 1.035 345 S CA 1.989 60.234 58.200 0.075 0.000 1.018 345 S CB -0.745 62.467 63.200 0.019 0.000 0.876 345 S HN 0.727 nan 8.310 nan 0.000 0.448 346 G N 0.437 109.282 108.800 0.076 0.000 2.408 346 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.217 346 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.217 346 G C 1.490 176.540 174.900 0.250 0.000 1.150 346 G CA 0.986 46.149 45.100 0.104 0.000 0.776 346 G HN 0.478 nan 8.290 nan 0.000 0.542 347 V N 1.015 121.048 119.914 0.198 0.000 2.358 347 V HA -0.128 3.991 4.120 -0.003 0.000 0.246 347 V C 2.760 178.965 176.094 0.184 0.000 1.047 347 V CA 1.484 63.896 62.300 0.186 0.000 1.035 347 V CB -0.345 31.566 31.823 0.146 0.000 0.658 347 V HN 0.371 nan 8.190 nan 0.000 0.452 348 I N -1.206 119.468 120.570 0.174 0.000 2.252 348 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 348 I C 2.283 178.496 176.117 0.159 0.000 1.102 348 I CA 1.987 63.372 61.300 0.142 0.000 1.385 348 I CB -0.337 37.735 38.000 0.120 0.000 1.064 348 I HN 0.511 nan 8.210 nan 0.000 0.414 349 W N 1.769 123.073 121.300 0.005 0.000 2.335 349 W HA -0.275 4.383 4.660 -0.003 0.000 0.311 349 W C 2.541 179.030 176.519 -0.051 0.000 1.213 349 W CA 2.036 59.369 57.345 -0.020 0.000 1.274 349 W CB -0.232 29.218 29.460 -0.017 0.000 1.148 349 W HN 0.099 nan 8.180 nan 0.000 0.498 350 A N 0.284 123.211 122.820 0.178 0.000 1.883 350 A HA -0.296 4.023 4.320 -0.003 0.000 0.217 350 A C 1.912 179.365 177.584 -0.218 0.000 1.186 350 A CA 2.067 54.029 52.037 -0.124 0.000 0.624 350 A CB -1.069 18.016 19.000 0.142 0.000 0.822 350 A HN 0.559 nan 8.150 nan 0.000 0.444 351 Q N -0.017 119.791 119.800 0.015 0.000 2.096 351 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 351 Q C 2.457 178.437 176.000 -0.032 0.000 0.982 351 Q CA 2.042 57.910 55.803 0.108 0.000 0.850 351 Q CB -0.340 28.462 28.738 0.106 0.000 0.901 351 Q HN 0.876 nan 8.270 nan 0.000 0.422 352 S N 0.448 116.057 115.700 -0.151 0.000 2.419 352 S HA -0.136 4.333 4.470 -0.003 0.000 0.235 352 S C 1.703 176.098 174.600 -0.343 0.000 1.019 352 S CA 0.832 58.909 58.200 -0.204 0.000 0.982 352 S CB -0.048 63.038 63.200 -0.190 0.000 0.789 352 S HN 0.106 nan 8.310 nan 0.000 0.490 353 K N 0.886 120.927 120.400 -0.599 0.000 2.209 353 K HA 0.111 4.429 4.320 -0.003 0.000 0.204 353 K C 0.787 177.079 176.600 -0.513 0.000 1.048 353 K CA 0.764 56.637 56.287 -0.691 0.000 0.940 353 K CB -0.679 31.223 32.500 -0.996 0.000 0.729 353 K HN 0.594 nan 8.250 nan 0.000 0.451 354 F N -0.212 119.731 119.950 -0.011 0.000 2.660 354 F HA 0.281 4.806 4.527 -0.003 0.000 0.302 354 F C 1.371 177.156 175.800 -0.024 0.000 1.103 354 F CA -0.639 57.383 58.000 0.036 0.000 1.340 354 F CB -0.267 38.756 39.000 0.039 0.000 1.048 354 F HN -0.169 nan 8.300 nan 0.000 0.551 355 G N 0.000 108.819 108.800 0.031 0.000 5.446 355 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 355 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 355 G CA 0.000 45.108 45.100 0.013 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925