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 1td1_1_B DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SXXXXXXXXX XXXXAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.569 176.600 -0.052 0.000 1.382 3 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 3 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 4 S N 0.418 116.074 115.700 -0.074 0.000 2.355 4 S HA 0.441 4.911 4.470 0.001 0.000 0.210 4 S C 1.397 175.949 174.600 -0.080 0.000 1.035 4 S CA 3.127 61.280 58.200 -0.079 0.000 1.011 4 S CB -0.642 62.486 63.200 -0.121 0.000 1.000 4 S HN 1.712 nan 8.310 nan 0.000 0.423 5 V N -1.398 118.452 119.914 -0.107 0.000 2.841 5 V HA 0.659 4.780 4.120 0.001 0.000 0.310 5 V C -0.428 175.605 176.094 -0.100 0.000 1.090 5 V CA -0.973 61.273 62.300 -0.089 0.000 0.930 5 V CB 1.010 32.783 31.823 -0.083 0.000 1.014 5 V HN 0.236 nan 8.190 nan 0.000 0.425 6 T N 3.504 118.015 114.554 -0.073 0.000 2.908 6 T HA 0.363 4.713 4.350 0.001 0.000 0.301 6 T C 0.968 175.623 174.700 -0.075 0.000 1.019 6 T CA 0.735 62.794 62.100 -0.069 0.000 1.152 6 T CB 1.058 69.901 68.868 -0.041 0.000 0.966 6 T HN 1.467 nan 8.240 nan 0.000 0.540 7 A N 4.632 127.392 122.820 -0.100 0.000 3.033 7 A HA 0.176 4.496 4.320 0.001 0.000 0.250 7 A C 1.007 178.572 177.584 -0.031 0.000 1.633 7 A CA -0.735 51.227 52.037 -0.126 0.000 1.290 7 A CB -0.960 17.909 19.000 -0.218 0.000 1.048 7 A HN 0.920 nan 8.150 nan 0.000 0.648 8 N N -0.848 117.883 118.700 0.051 0.000 2.448 8 N HA 0.297 5.038 4.740 0.001 0.000 0.274 8 N C 0.854 176.525 175.510 0.268 0.000 1.239 8 N CA -0.826 52.322 53.050 0.163 0.000 0.982 8 N CB 0.579 39.110 38.487 0.074 0.000 1.199 8 N HN 0.017 nan 8.380 nan 0.000 0.576 9 I N 0.310 121.006 120.570 0.212 0.000 2.493 9 I HA -0.163 4.007 4.170 0.001 0.000 0.254 9 I C 2.022 178.152 176.117 0.023 0.000 1.160 9 I CA 1.322 62.656 61.300 0.056 0.000 1.445 9 I CB -0.676 37.207 38.000 -0.194 0.000 1.086 9 I HN 0.531 nan 8.210 nan 0.000 0.433 10 E N 0.566 120.776 120.200 0.017 0.000 2.046 10 E HA -0.141 4.209 4.350 0.001 0.000 0.190 10 E C 1.959 178.552 176.600 -0.011 0.000 0.982 10 E CA 0.985 57.382 56.400 -0.005 0.000 0.800 10 E CB -0.525 29.174 29.700 -0.000 0.000 0.756 10 E HN 0.521 nan 8.360 nan 0.000 0.449 11 N N 0.618 119.320 118.700 0.003 0.000 2.142 11 N HA -0.107 4.634 4.740 0.001 0.000 0.186 11 N C 2.039 177.538 175.510 -0.018 0.000 1.023 11 N CA 0.752 53.793 53.050 -0.014 0.000 0.852 11 N CB -0.353 38.118 38.487 -0.025 0.000 0.998 11 N HN -0.014 nan 8.380 nan 0.000 0.424 12 V N 1.373 121.302 119.914 0.026 0.000 2.427 12 V HA -0.167 3.953 4.120 0.001 0.000 0.248 12 V C 2.266 178.353 176.094 -0.012 0.000 1.051 12 V CA 1.361 63.690 62.300 0.049 0.000 1.048 12 V CB -0.359 31.591 31.823 0.212 0.000 0.666 12 V HN 0.256 nan 8.190 nan 0.000 0.456 13 K N -0.016 120.336 120.400 -0.081 0.000 2.063 13 K HA -0.192 4.128 4.320 0.001 0.000 0.208 13 K C 2.274 178.534 176.600 -0.568 0.000 1.048 13 K CA 1.544 57.630 56.287 -0.336 0.000 0.928 13 K CB -0.156 32.175 32.500 -0.281 0.000 0.713 13 K HN 0.400 nan 8.250 nan 0.000 0.442 14 K N 0.146 120.395 120.400 -0.252 0.000 2.057 14 K HA -0.097 4.224 4.320 0.001 0.000 0.206 14 K C 1.993 178.584 176.600 -0.015 0.000 1.050 14 K CA 1.155 57.377 56.287 -0.109 0.000 0.935 14 K CB -0.010 32.480 32.500 -0.017 0.000 0.715 14 K HN -0.036 nan 8.250 nan 0.000 0.439 15 V N 1.317 121.225 119.914 -0.009 0.000 2.427 15 V HA -0.224 3.897 4.120 0.001 0.000 0.248 15 V C 2.314 178.469 176.094 0.101 0.000 1.051 15 V CA 1.982 64.321 62.300 0.065 0.000 1.048 15 V CB -0.546 31.332 31.823 0.092 0.000 0.666 15 V HN 0.338 nan 8.190 nan 0.000 0.456 16 A N -0.998 121.847 122.820 0.040 0.000 1.930 16 A HA -0.229 4.092 4.320 0.001 0.000 0.217 16 A C 1.992 179.671 177.584 0.157 0.000 1.175 16 A CA 1.831 53.919 52.037 0.085 0.000 0.627 16 A CB -0.791 18.241 19.000 0.054 0.000 0.815 16 A HN 0.730 nan 8.150 nan 0.000 0.443 17 H N -2.630 116.489 119.070 0.082 0.000 2.389 17 H HA -0.119 4.437 4.556 0.001 0.000 0.299 17 H C 2.211 177.568 175.328 0.049 0.000 1.081 17 H CA 0.973 57.051 56.048 0.051 0.000 1.345 17 H CB -0.081 29.709 29.762 0.046 0.000 1.393 17 H HN 0.615 nan 8.280 nan 0.000 0.520 18 H N 1.206 120.351 119.070 0.124 0.000 2.353 18 H HA -0.095 4.461 4.556 0.001 0.000 0.300 18 H C 2.186 177.521 175.328 0.011 0.000 1.090 18 H CA 1.401 57.483 56.048 0.056 0.000 1.327 18 H CB 0.002 29.792 29.762 0.046 0.000 1.383 18 H HN 0.323 nan 8.280 nan 0.000 0.508 19 I N 0.701 121.373 120.570 0.170 0.000 2.394 19 I HA -0.256 3.914 4.170 0.001 0.000 0.251 19 I C 2.444 178.502 176.117 -0.097 0.000 1.136 19 I CA 1.049 62.373 61.300 0.040 0.000 1.425 19 I CB -0.203 37.835 38.000 0.063 0.000 1.079 19 I HN 0.276 nan 8.210 nan 0.000 0.425 20 Q N 0.448 120.223 119.800 -0.041 0.000 2.369 20 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 20 Q C 1.987 177.922 176.000 -0.108 0.000 0.963 20 Q CA 0.919 56.676 55.803 -0.077 0.000 0.894 20 Q CB 0.094 28.831 28.738 -0.001 0.000 0.965 20 Q HN 0.462 nan 8.270 nan 0.000 0.475 21 K N 0.120 120.447 120.400 -0.121 0.000 2.167 21 K HA -0.006 4.314 4.320 0.001 0.000 0.203 21 K C 1.656 178.162 176.600 -0.157 0.000 1.052 21 K CA 0.680 56.877 56.287 -0.149 0.000 0.956 21 K CB 0.206 32.582 32.500 -0.205 0.000 0.735 21 K HN 0.179 nan 8.250 nan 0.000 0.451 22 L N 0.204 121.325 121.223 -0.171 0.000 2.492 22 L HA 0.039 4.380 4.340 0.001 0.000 0.223 22 L C 0.921 177.685 176.870 -0.178 0.000 1.132 22 L CA 0.340 55.092 54.840 -0.147 0.000 0.850 22 L CB 0.244 42.240 42.059 -0.104 0.000 0.966 22 L HN 0.036 nan 8.230 nan 0.000 0.454 23 T N -1.990 112.421 114.554 -0.238 0.000 2.942 23 T HA 0.195 4.545 4.350 0.001 0.000 0.327 23 T C 0.551 175.118 174.700 -0.221 0.000 1.360 23 T CA -0.098 61.838 62.100 -0.274 0.000 1.055 23 T CB 1.633 70.187 68.868 -0.523 0.000 1.261 23 T HN 0.040 nan 8.240 nan 0.000 0.485 24 S N 3.138 118.751 115.700 -0.145 0.000 2.548 24 S HA 0.255 4.725 4.470 0.001 0.000 0.215 24 S C 0.841 175.401 174.600 -0.067 0.000 0.976 24 S CA -0.296 57.849 58.200 -0.092 0.000 0.908 24 S CB -0.137 63.029 63.200 -0.057 0.000 0.781 24 S HN 0.643 nan 8.310 nan 0.000 0.519 25 I N 3.422 123.944 120.570 -0.081 0.000 2.587 25 I HA 0.145 4.316 4.170 0.001 0.000 0.284 25 I C -0.209 175.941 176.117 0.056 0.000 1.134 25 I CA -0.239 61.074 61.300 0.020 0.000 1.410 25 I CB 0.589 38.665 38.000 0.126 0.000 1.392 25 I HN 0.054 nan 8.210 nan 0.000 0.545 26 V N 9.872 129.832 119.914 0.077 0.000 2.304 26 V HA 0.210 4.331 4.120 0.001 0.000 0.269 26 V C -1.900 174.270 176.094 0.126 0.000 1.036 26 V CA -1.524 60.833 62.300 0.096 0.000 0.840 26 V CB 0.905 32.760 31.823 0.054 0.000 1.036 26 V HN 0.603 nan 8.190 nan 0.000 0.466 27 P HA 0.228 nan 4.420 nan 0.000 0.276 27 P C 0.119 177.466 177.300 0.077 0.000 1.230 27 P CA -0.069 63.111 63.100 0.134 0.000 0.776 27 P CB 1.434 33.215 31.700 0.135 0.000 0.888 28 E N 1.610 121.838 120.200 0.047 0.000 2.364 28 E HA 0.123 4.473 4.350 0.001 0.000 0.196 28 E C 0.162 176.769 176.600 0.011 0.000 0.990 28 E CA 0.407 56.823 56.400 0.027 0.000 0.886 28 E CB 0.115 29.824 29.700 0.016 0.000 0.866 28 E HN 0.418 nan 8.360 nan 0.000 0.493 29 I N 0.484 121.057 120.570 0.005 0.000 2.466 29 I HA 0.322 4.492 4.170 0.001 0.000 0.289 29 I C 0.073 176.181 176.117 -0.014 0.000 1.026 29 I CA -0.686 60.609 61.300 -0.009 0.000 1.078 29 I CB 2.246 40.234 38.000 -0.020 0.000 1.249 29 I HN -0.151 nan 8.210 nan 0.000 0.429 30 G N 6.437 115.231 108.800 -0.011 0.000 2.367 30 G HA2 0.801 4.761 3.960 0.001 0.000 0.314 30 G HA3 0.801 4.761 3.960 0.001 0.000 0.314 30 G C -0.736 174.168 174.900 0.007 0.000 1.130 30 G CA -0.380 44.708 45.100 -0.019 0.000 0.864 30 G HN 0.490 nan 8.290 nan 0.000 0.486 31 I N 1.623 122.198 120.570 0.009 0.000 2.499 31 I HA 0.352 4.523 4.170 0.001 0.000 0.288 31 I C -0.694 175.451 176.117 0.047 0.000 1.048 31 I CA -0.573 60.765 61.300 0.064 0.000 1.062 31 I CB 2.383 40.436 38.000 0.088 0.000 1.238 31 I HN 0.223 nan 8.210 nan 0.000 0.426 32 I N 5.433 126.044 120.570 0.067 0.000 2.390 32 I HA 0.324 4.495 4.170 0.001 0.000 0.283 32 I C -0.586 175.554 176.117 0.039 0.000 1.016 32 I CA -0.359 60.965 61.300 0.040 0.000 1.151 32 I CB 1.388 39.404 38.000 0.028 0.000 1.293 32 I HN 0.523 nan 8.210 nan 0.000 0.458 33 C N 4.656 123.956 119.300 0.001 0.000 2.369 33 C HA 0.546 5.006 4.460 0.001 0.000 0.358 33 C C 1.532 176.516 174.990 -0.010 0.000 1.274 33 C CA -0.152 58.839 59.018 -0.045 0.000 1.935 33 C CB 0.469 28.152 27.740 -0.094 0.000 2.431 33 C HN 1.037 nan 8.230 nan 0.000 0.545 34 G N 1.779 110.583 108.800 0.006 0.000 2.789 34 G HA2 0.039 4.000 3.960 0.001 0.000 0.207 34 G HA3 0.039 4.000 3.960 0.001 0.000 0.207 34 G C 1.500 176.429 174.900 0.048 0.000 1.153 34 G CA 0.830 45.966 45.100 0.060 0.000 0.847 34 G HN 0.689 nan 8.290 nan 0.000 0.615 35 S N 0.312 116.034 115.700 0.036 0.000 2.370 35 S HA 0.253 4.723 4.470 0.001 0.000 0.214 35 S C 1.870 176.479 174.600 0.016 0.000 1.033 35 S CA 0.934 59.161 58.200 0.045 0.000 0.941 35 S CB -0.602 62.646 63.200 0.081 0.000 0.886 35 S HN 0.511 nan 8.310 nan 0.000 0.521 36 G N 0.982 109.771 108.800 -0.018 0.000 3.636 36 G HA2 0.571 4.532 3.960 0.001 0.000 0.260 36 G HA3 0.571 4.532 3.960 0.001 0.000 0.260 36 G C 0.207 175.050 174.900 -0.095 0.000 1.014 36 G CA 0.144 45.220 45.100 -0.041 0.000 1.797 36 G HN 0.869 nan 8.290 nan 0.000 0.637 37 L N 0.818 122.005 121.223 -0.060 0.000 2.728 37 L HA 0.633 4.973 4.340 0.001 0.000 0.235 37 L C 1.951 178.795 176.870 -0.044 0.000 1.197 37 L CA 0.650 55.451 54.840 -0.064 0.000 0.992 37 L CB -0.562 41.471 42.059 -0.043 0.000 1.263 37 L HN 0.416 nan 8.230 nan 0.000 0.484 38 G N 0.498 109.276 108.800 -0.037 0.000 2.604 38 G HA2 0.135 4.096 3.960 0.001 0.000 0.216 38 G HA3 0.135 4.096 3.960 0.001 0.000 0.216 38 G C 1.244 176.130 174.900 -0.023 0.000 1.265 38 G CA 1.694 46.780 45.100 -0.023 0.000 0.804 38 G HN 0.882 nan 8.290 nan 0.000 0.579 39 K N -1.509 118.877 120.400 -0.023 0.000 2.617 39 K HA 0.782 5.102 4.320 0.001 0.000 0.298 39 K C 1.197 177.783 176.600 -0.022 0.000 0.984 39 K CA 0.240 56.517 56.287 -0.016 0.000 1.299 39 K CB -0.740 31.757 32.500 -0.005 0.000 1.608 39 K HN 0.984 nan 8.250 nan 0.000 0.730 40 L N -2.994 118.225 121.223 -0.008 0.000 2.993 40 L HA -0.276 4.065 4.340 0.001 0.000 0.419 40 L C 2.170 179.041 176.870 0.002 0.000 3.281 40 L CA 3.303 58.143 54.840 0.001 0.000 2.356 40 L CB -1.750 40.298 42.059 -0.017 0.000 2.614 40 L HN 1.105 nan 8.230 nan 0.000 0.822 41 A N -1.212 121.601 122.820 -0.010 0.000 2.067 41 A HA -0.124 4.197 4.320 0.001 0.000 0.219 41 A C 1.642 179.225 177.584 -0.002 0.000 1.158 41 A CA 1.928 53.959 52.037 -0.009 0.000 0.661 41 A CB -0.575 18.413 19.000 -0.020 0.000 0.801 41 A HN 0.749 nan 8.150 nan 0.000 0.452 42 D N -0.281 120.118 120.400 -0.002 0.000 2.137 42 D HA -0.027 4.614 4.640 0.001 0.000 0.202 42 D C 1.984 178.289 176.300 0.009 0.000 0.970 42 D CA 1.436 55.438 54.000 0.003 0.000 0.837 42 D CB -0.632 40.168 40.800 0.001 0.000 0.981 42 D HN 0.415 nan 8.370 nan 0.000 0.475 43 G N 0.780 109.587 108.800 0.012 0.000 2.848 43 G HA2 0.053 4.013 3.960 0.001 0.000 0.208 43 G HA3 0.053 4.013 3.960 0.001 0.000 0.208 43 G C 0.738 175.651 174.900 0.022 0.000 1.152 43 G CA 0.182 45.294 45.100 0.019 0.000 0.789 43 G HN 0.252 nan 8.290 nan 0.000 0.531 44 V N -1.037 118.889 119.914 0.021 0.000 2.521 44 V HA 0.408 4.528 4.120 0.001 0.000 0.286 44 V C -0.031 176.079 176.094 0.027 0.000 1.034 44 V CA -1.394 60.922 62.300 0.025 0.000 1.045 44 V CB 0.615 32.453 31.823 0.024 0.000 0.974 44 V HN 0.119 nan 8.190 nan 0.000 0.480 45 K N 3.098 123.515 120.400 0.029 0.000 2.185 45 K HA 0.282 4.603 4.320 0.001 0.000 0.271 45 K C -0.040 176.580 176.600 0.033 0.000 1.013 45 K CA -0.285 56.019 56.287 0.028 0.000 0.943 45 K CB 0.336 32.851 32.500 0.025 0.000 0.998 45 K HN 0.885 nan 8.250 nan 0.000 0.468 46 D N 1.502 121.920 120.400 0.030 0.000 2.689 46 D HA -0.170 4.471 4.640 0.001 0.000 0.237 46 D C -0.437 175.890 176.300 0.045 0.000 1.148 46 D CA 1.039 55.058 54.000 0.032 0.000 0.656 46 D CB -0.979 39.839 40.800 0.030 0.000 1.050 46 D HN 0.612 nan 8.370 nan 0.000 0.426 47 K N -0.305 120.122 120.400 0.045 0.000 2.202 47 K HA 0.478 4.799 4.320 0.001 0.000 0.264 47 K C 0.123 176.763 176.600 0.066 0.000 1.010 47 K CA -0.318 56.006 56.287 0.061 0.000 0.940 47 K CB 1.284 33.812 32.500 0.046 0.000 0.983 47 K HN 0.021 nan 8.250 nan 0.000 0.475 48 I N 2.845 123.477 120.570 0.103 0.000 2.503 48 I HA 0.109 4.280 4.170 0.001 0.000 0.282 48 I C -0.866 175.331 176.117 0.134 0.000 1.059 48 I CA -0.493 60.864 61.300 0.095 0.000 1.081 48 I CB 1.474 39.519 38.000 0.075 0.000 1.210 48 I HN 0.730 nan 8.210 nan 0.000 0.450 49 T N 7.356 121.960 114.554 0.084 0.000 2.727 49 T HA 0.547 4.897 4.350 0.001 0.000 0.298 49 T C 0.374 175.120 174.700 0.077 0.000 0.942 49 T CA -0.088 62.058 62.100 0.077 0.000 0.997 49 T CB 0.615 69.503 68.868 0.034 0.000 0.917 49 T HN 0.264 nan 8.240 nan 0.000 0.487 50 I N 6.949 127.587 120.570 0.114 0.000 2.330 50 I HA 0.285 4.455 4.170 0.001 0.000 0.286 50 I C -2.058 174.108 176.117 0.081 0.000 1.025 50 I CA -2.669 58.688 61.300 0.096 0.000 1.197 50 I CB 1.429 39.505 38.000 0.127 0.000 1.358 50 I HN 0.304 nan 8.210 nan 0.000 0.467 51 P HA -0.029 nan 4.420 nan 0.000 0.269 51 P C 0.185 177.570 177.300 0.142 0.000 1.215 51 P CA -0.003 63.121 63.100 0.039 0.000 0.780 51 P CB 0.609 32.321 31.700 0.020 0.000 0.898 52 Y N 0.888 121.175 120.300 -0.022 0.000 2.274 52 Y HA -0.165 4.386 4.550 0.001 0.000 0.290 52 Y C 2.580 178.514 175.900 0.056 0.000 1.145 52 Y CA 1.927 60.033 58.100 0.009 0.000 1.203 52 Y CB -2.249 36.346 38.460 0.225 0.000 0.984 52 Y HN 0.393 nan 8.280 nan 0.000 0.533 53 T N -2.130 112.549 114.554 0.209 0.000 2.881 53 T HA -0.172 4.178 4.350 0.001 0.000 0.270 53 T C 1.832 176.580 174.700 0.080 0.000 1.068 53 T CA 1.406 63.583 62.100 0.129 0.000 1.131 53 T CB -0.140 68.785 68.868 0.094 0.000 0.871 53 T HN 0.002 nan 8.240 nan 0.000 0.479 54 K N 0.954 121.399 120.400 0.076 0.000 2.365 54 K HA 0.220 4.540 4.320 0.001 0.000 0.199 54 K C 0.278 176.894 176.600 0.026 0.000 1.045 54 K CA 0.355 56.684 56.287 0.070 0.000 0.962 54 K CB -0.402 32.149 32.500 0.084 0.000 0.759 54 K HN 0.554 nan 8.250 nan 0.000 0.469 55 I N 3.129 123.678 120.570 -0.035 0.000 2.330 55 I HA 0.252 4.423 4.170 0.001 0.000 0.289 55 I C -2.247 173.774 176.117 -0.159 0.000 1.001 55 I CA -2.643 58.549 61.300 -0.181 0.000 1.193 55 I CB 1.459 39.380 38.000 -0.131 0.000 1.345 55 I HN -0.054 nan 8.210 nan 0.000 0.461 56 P HA 0.115 nan 4.420 nan 0.000 0.276 56 P C -0.171 177.083 177.300 -0.076 0.000 1.230 56 P CA 0.182 63.183 63.100 -0.164 0.000 0.776 56 P CB 0.717 32.297 31.700 -0.199 0.000 0.888 57 N N -1.277 117.402 118.700 -0.035 0.000 2.955 57 N HA -0.241 4.499 4.740 0.001 0.000 0.230 57 N C -0.219 175.259 175.510 -0.054 0.000 0.891 57 N CA 0.261 53.285 53.050 -0.044 0.000 1.002 57 N CB -1.356 37.101 38.487 -0.050 0.000 1.063 57 N HN 0.392 nan 8.380 nan 0.000 0.601 58 F N 3.500 123.360 119.950 -0.149 0.000 2.484 58 F HA 0.251 4.779 4.527 0.001 0.000 0.360 58 F C -1.625 174.050 175.800 -0.209 0.000 1.101 58 F CA -1.570 56.311 58.000 -0.199 0.000 1.251 58 F CB 0.589 39.477 39.000 -0.188 0.000 1.132 58 F HN -0.094 nan 8.300 nan 0.000 0.570 59 P HA 0.027 nan 4.420 nan 0.000 0.269 59 P C -1.675 175.645 177.300 0.033 0.000 1.209 59 P CA -0.076 62.700 63.100 -0.539 0.000 0.776 59 P CB 0.755 31.635 31.700 -1.367 0.000 0.876 60 Q N 0.238 120.161 119.800 0.204 0.000 2.342 60 Q HA 0.367 4.708 4.340 0.001 0.000 0.267 60 Q C 0.143 176.444 176.000 0.501 0.000 1.038 60 Q CA -0.740 55.328 55.803 0.442 0.000 0.832 60 Q CB 1.731 30.635 28.738 0.275 0.000 1.323 60 Q HN 0.476 nan 8.270 nan 0.000 0.448 61 T N -1.736 113.075 114.554 0.428 0.000 2.860 61 T HA 0.359 4.709 4.350 0.001 0.000 0.299 61 T C 0.562 175.407 174.700 0.240 0.000 1.045 61 T CA -0.569 61.690 62.100 0.265 0.000 1.071 61 T CB 0.762 69.654 68.868 0.041 0.000 0.985 61 T HN 0.667 nan 8.240 nan 0.000 0.537 62 S N 2.341 118.188 115.700 0.245 0.000 2.955 62 S HA 0.647 5.117 4.470 0.001 0.000 0.294 62 S C 1.321 175.984 174.600 0.105 0.000 1.198 62 S CA -0.358 57.946 58.200 0.173 0.000 1.008 62 S CB -1.692 61.604 63.200 0.160 0.000 1.279 62 S HN 2.124 nan 8.310 nan 0.000 0.508 63 V N 0.839 120.803 119.914 0.084 0.000 0.688 63 V HA -0.118 4.003 4.120 0.001 0.000 0.092 63 V C 2.477 178.594 176.094 0.039 0.000 0.822 63 V CA 3.763 66.095 62.300 0.054 0.000 3.107 63 V CB -1.613 30.238 31.823 0.047 0.000 0.215 63 V HN 2.411 nan 8.190 nan 0.000 0.140 64 V N -2.032 117.903 119.914 0.035 0.000 2.070 64 V HA 0.297 4.417 4.120 0.001 0.000 0.100 64 V C 1.995 178.097 176.094 0.014 0.000 0.533 64 V CA 3.167 65.483 62.300 0.027 0.000 1.406 64 V CB -2.023 29.817 31.823 0.028 0.000 1.610 64 V HN 3.280 nan 8.190 nan 0.000 0.921 65 G N -2.830 105.978 108.800 0.013 0.000 2.166 65 G HA2 0.436 4.396 3.960 0.001 0.000 0.260 65 G HA3 0.436 4.396 3.960 0.001 0.000 0.260 65 G C 0.864 175.761 174.900 -0.005 0.000 0.986 65 G CA 1.759 46.863 45.100 0.006 0.000 0.683 65 G HN 3.472 nan 8.290 nan 0.000 0.527 66 H N -2.356 116.707 119.070 -0.012 0.000 3.139 66 H HA 0.972 5.528 4.556 0.001 0.000 0.322 66 H C 0.339 175.632 175.328 -0.058 0.000 1.345 66 H CA 0.954 56.982 56.048 -0.033 0.000 1.637 66 H CB -0.078 29.665 29.762 -0.032 0.000 1.959 66 H HN 1.562 nan 8.280 nan 0.000 0.586 67 S N 0.731 116.389 115.700 -0.069 0.000 2.634 67 S HA 0.714 5.184 4.470 0.001 0.000 0.261 67 S C 1.294 175.741 174.600 -0.255 0.000 1.271 67 S CA -0.150 57.985 58.200 -0.109 0.000 0.985 67 S CB 0.276 63.442 63.200 -0.057 0.000 0.968 67 S HN 1.670 nan 8.310 nan 0.000 0.568 68 G N 0.888 109.398 108.800 -0.483 0.000 2.539 68 G HA2 0.502 4.462 3.960 0.001 0.000 0.258 68 G HA3 0.502 4.462 3.960 0.001 0.000 0.258 68 G C -0.405 173.860 174.900 -1.057 0.000 1.202 68 G CA -0.452 44.027 45.100 -1.034 0.000 0.851 68 G HN 0.699 nan 8.290 nan 0.000 0.556 69 N N -0.427 117.829 118.700 -0.740 0.000 2.284 69 N HA 0.338 5.079 4.740 0.001 0.000 0.289 69 N C -1.718 173.808 175.510 0.026 0.000 1.179 69 N CA -0.642 52.245 53.050 -0.270 0.000 0.774 69 N CB 2.602 41.010 38.487 -0.132 0.000 1.548 69 N HN 0.197 nan 8.380 nan 0.000 0.473 70 L N 2.098 123.406 121.223 0.142 0.000 2.294 70 L HA 0.538 4.878 4.340 0.001 0.000 0.283 70 L C -0.640 176.259 176.870 0.048 0.000 1.015 70 L CA -0.309 54.584 54.840 0.088 0.000 0.831 70 L CB 0.529 42.643 42.059 0.092 0.000 1.217 70 L HN 0.448 nan 8.230 nan 0.000 0.420 71 I N 4.810 125.336 120.570 -0.074 0.000 2.312 71 I HA 0.311 4.481 4.170 0.001 0.000 0.290 71 I C -0.588 175.449 176.117 -0.132 0.000 1.008 71 I CA -0.313 60.978 61.300 -0.014 0.000 1.226 71 I CB 0.627 38.618 38.000 -0.015 0.000 1.371 71 I HN 0.323 nan 8.210 nan 0.000 0.468 72 F N 3.898 123.856 119.950 0.014 0.000 2.432 72 F HA 0.853 5.380 4.527 0.001 0.000 0.329 72 F C 0.963 176.771 175.800 0.013 0.000 1.076 72 F CA -0.137 57.872 58.000 0.015 0.000 1.018 72 F CB 1.845 40.852 39.000 0.011 0.000 1.201 72 F HN 0.571 nan 8.300 nan 0.000 0.489 73 G N 0.175 109.086 108.800 0.187 0.000 2.404 73 G HA2 0.426 4.387 3.960 0.001 0.000 0.253 73 G HA3 0.426 4.387 3.960 0.001 0.000 0.253 73 G C -1.470 173.476 174.900 0.076 0.000 1.253 73 G CA -0.380 44.786 45.100 0.110 0.000 0.917 73 G HN 0.773 nan 8.290 nan 0.000 0.480 74 T N -1.402 113.183 114.554 0.052 0.000 2.876 74 T HA 0.779 5.130 4.350 0.001 0.000 0.289 74 T C -0.774 173.945 174.700 0.031 0.000 1.014 74 T CA -0.650 61.473 62.100 0.039 0.000 0.986 74 T CB 2.027 70.916 68.868 0.034 0.000 1.021 74 T HN 0.713 nan 8.240 nan 0.000 0.458 75 L N 2.908 124.147 121.223 0.026 0.000 2.441 75 L HA 0.412 4.753 4.340 0.001 0.000 0.270 75 L C 0.234 177.117 176.870 0.022 0.000 0.973 75 L CA -0.866 53.990 54.840 0.027 0.000 0.842 75 L CB 2.116 44.193 42.059 0.030 0.000 1.239 75 L HN 1.207 nan 8.230 nan 0.000 0.406 76 S N 1.309 117.024 115.700 0.024 0.000 3.477 76 S HA -0.213 4.257 4.470 0.001 0.000 0.371 76 S C 0.934 175.541 174.600 0.013 0.000 0.965 76 S CA 0.775 58.987 58.200 0.020 0.000 1.239 76 S CB -1.917 61.296 63.200 0.021 0.000 0.918 76 S HN 1.662 nan 8.310 nan 0.000 0.498 77 G N -0.465 108.344 108.800 0.014 0.000 2.143 77 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 77 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 77 G C -0.021 174.885 174.900 0.010 0.000 0.991 77 G CA 0.301 45.408 45.100 0.012 0.000 0.689 77 G HN 0.893 nan 8.290 nan 0.000 0.522 78 R N -0.189 120.318 120.500 0.011 0.000 2.686 78 R HA 0.425 4.766 4.340 0.001 0.000 0.283 78 R C -0.011 176.302 176.300 0.022 0.000 0.978 78 R CA -0.904 55.203 56.100 0.011 0.000 0.897 78 R CB 1.177 31.476 30.300 -0.001 0.000 1.192 78 R HN 0.252 nan 8.270 nan 0.000 0.457 79 K N 1.699 122.117 120.400 0.030 0.000 2.322 79 K HA 0.299 4.619 4.320 0.001 0.000 0.283 79 K C 0.328 176.954 176.600 0.043 0.000 1.042 79 K CA -0.265 56.052 56.287 0.050 0.000 0.958 79 K CB 0.911 33.451 32.500 0.066 0.000 0.984 79 K HN 0.455 nan 8.250 nan 0.000 0.473 80 V N -0.544 119.394 119.914 0.041 0.000 3.078 80 V HA 0.652 4.773 4.120 0.001 0.000 0.311 80 V C -1.080 174.962 176.094 -0.086 0.000 1.138 80 V CA -1.011 61.285 62.300 -0.007 0.000 1.007 80 V CB 2.050 33.867 31.823 -0.010 0.000 1.045 80 V HN 0.443 nan 8.190 nan 0.000 0.432 81 V N 3.081 122.879 119.914 -0.193 0.000 2.525 81 V HA 0.726 4.846 4.120 0.001 0.000 0.299 81 V C -0.771 175.159 176.094 -0.274 0.000 1.034 81 V CA -0.222 61.789 62.300 -0.481 0.000 0.863 81 V CB 1.797 33.180 31.823 -0.734 0.000 0.999 81 V HN 0.960 nan 8.190 nan 0.000 0.423 82 V N 7.791 127.560 119.914 -0.241 0.000 2.427 82 V HA 0.486 4.606 4.120 0.001 0.000 0.286 82 V C 0.264 176.312 176.094 -0.077 0.000 1.034 82 V CA -0.469 61.767 62.300 -0.107 0.000 0.893 82 V CB 1.732 33.518 31.823 -0.063 0.000 0.982 82 V HN 0.905 nan 8.190 nan 0.000 0.452 83 M N 4.468 124.062 119.600 -0.009 0.000 2.063 83 M HA 0.353 4.833 4.480 0.001 0.000 0.348 83 M C -0.280 176.049 176.300 0.048 0.000 1.180 83 M CA -0.085 55.261 55.300 0.076 0.000 1.059 83 M CB 0.848 33.510 32.600 0.103 0.000 1.544 83 M HN 0.732 nan 8.290 nan 0.000 0.447 84 Q N 3.591 123.410 119.800 0.031 0.000 2.400 84 Q HA 0.545 4.885 4.340 0.001 0.000 0.255 84 Q C -0.611 175.310 176.000 -0.133 0.000 1.008 84 Q CA -0.259 55.511 55.803 -0.056 0.000 0.841 84 Q CB 1.305 29.991 28.738 -0.087 0.000 1.220 84 Q HN 0.968 nan 8.270 nan 0.000 0.474 85 G N 3.914 112.638 108.800 -0.127 0.000 2.992 85 G HA2 -0.119 3.842 3.960 0.001 0.000 0.677 85 G HA3 -0.119 3.842 3.960 0.001 0.000 0.677 85 G C -1.001 173.708 174.900 -0.319 0.000 1.191 85 G CA -0.857 44.107 45.100 -0.226 0.000 1.178 85 G HN 0.603 nan 8.290 nan 0.000 0.506 86 R N 0.235 120.484 120.500 -0.418 0.000 2.643 86 R HA 0.750 5.090 4.340 0.001 0.000 0.272 86 R C -0.641 175.099 176.300 -0.932 0.000 0.995 86 R CA -0.732 55.009 56.100 -0.598 0.000 1.032 86 R CB 1.073 31.058 30.300 -0.525 0.000 1.126 86 R HN 0.288 nan 8.270 nan 0.000 0.505 87 F N 1.690 121.363 119.950 -0.462 0.000 2.366 87 F HA 0.305 4.833 4.527 0.001 0.000 0.366 87 F C 0.320 175.898 175.800 -0.370 0.000 1.096 87 F CA -0.722 56.986 58.000 -0.486 0.000 1.060 87 F CB 0.786 39.362 39.000 -0.706 0.000 1.282 87 F HN 0.201 nan 8.300 nan 0.000 0.450 88 H N 4.071 123.156 119.070 0.026 0.000 2.467 88 H HA 0.279 4.835 4.556 0.001 0.000 0.331 88 H C 1.006 176.181 175.328 -0.255 0.000 1.120 88 H CA -0.556 55.324 56.048 -0.281 0.000 1.270 88 H CB 1.789 31.022 29.762 -0.883 0.000 1.466 88 H HN 0.529 nan 8.280 nan 0.000 0.504 89 M N 2.018 121.582 119.600 -0.059 0.000 2.296 89 M HA -0.141 4.339 4.480 0.001 0.000 0.265 89 M C 1.813 178.105 176.300 -0.014 0.000 1.064 89 M CA 1.187 56.494 55.300 0.012 0.000 1.109 89 M CB -0.957 31.689 32.600 0.076 0.000 1.396 89 M HN 0.649 nan 8.290 nan 0.000 0.430 90 Y N 0.224 120.592 120.300 0.113 0.000 2.483 90 Y HA -0.003 4.547 4.550 0.001 0.000 0.291 90 Y C 1.698 177.603 175.900 0.009 0.000 1.143 90 Y CA 0.513 58.637 58.100 0.039 0.000 1.289 90 Y CB -1.296 37.166 38.460 0.003 0.000 0.983 90 Y HN 0.172 nan 8.280 nan 0.000 0.556 91 E N 0.677 120.843 120.200 -0.057 0.000 2.427 91 E HA 0.070 4.420 4.350 0.001 0.000 0.196 91 E C 1.754 178.205 176.600 -0.248 0.000 1.028 91 E CA 0.910 57.251 56.400 -0.098 0.000 0.864 91 E CB -0.233 29.348 29.700 -0.197 0.000 0.813 91 E HN 0.730 nan 8.360 nan 0.000 0.514 92 G N 0.730 109.425 108.800 -0.174 0.000 2.144 92 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 92 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 92 G C -0.196 174.605 174.900 -0.164 0.000 0.988 92 G CA -0.198 44.811 45.100 -0.152 0.000 0.659 92 G HN 0.132 nan 8.290 nan 0.000 0.522 93 Y N 2.202 122.495 120.300 -0.011 0.000 2.480 93 Y HA 0.445 4.995 4.550 0.001 0.000 0.338 93 Y C 1.519 177.384 175.900 -0.058 0.000 1.220 93 Y CA 0.011 58.090 58.100 -0.035 0.000 1.430 93 Y CB 0.796 39.246 38.460 -0.017 0.000 1.311 93 Y HN 0.422 nan 8.280 nan 0.000 0.575 94 S N 1.331 117.089 115.700 0.096 0.000 2.624 94 S HA 0.133 4.604 4.470 0.001 0.000 0.263 94 S C 0.930 175.511 174.600 -0.031 0.000 1.287 94 S CA -0.733 57.471 58.200 0.007 0.000 0.990 94 S CB 0.723 63.907 63.200 -0.026 0.000 0.950 94 S HN 0.687 nan 8.310 nan 0.000 0.561 95 N N 1.490 120.162 118.700 -0.046 0.000 2.104 95 N HA -0.118 4.622 4.740 0.001 0.000 0.190 95 N C 1.092 176.527 175.510 -0.124 0.000 1.024 95 N CA 1.543 54.552 53.050 -0.068 0.000 0.853 95 N CB -0.696 37.755 38.487 -0.060 0.000 1.008 95 N HN 0.665 nan 8.380 nan 0.000 0.424 96 D N -0.042 120.277 120.400 -0.135 0.000 2.178 96 D HA -0.054 4.586 4.640 0.001 0.000 0.202 96 D C 1.526 177.667 176.300 -0.265 0.000 0.974 96 D CA 0.930 54.822 54.000 -0.181 0.000 0.841 96 D CB -0.188 40.523 40.800 -0.149 0.000 0.953 96 D HN 0.235 nan 8.370 nan 0.000 0.478 97 T N 0.576 114.962 114.554 -0.280 0.000 2.737 97 T HA -0.076 4.274 4.350 0.001 0.000 0.265 97 T C 2.245 176.601 174.700 -0.573 0.000 1.038 97 T CA 0.623 62.436 62.100 -0.479 0.000 1.144 97 T CB -0.076 68.538 68.868 -0.424 0.000 0.866 97 T HN -0.029 nan 8.240 nan 0.000 0.434 98 V N 1.427 121.136 119.914 -0.342 0.000 2.453 98 V HA -0.048 4.072 4.120 0.001 0.000 0.247 98 V C 2.767 178.713 176.094 -0.246 0.000 1.048 98 V CA 1.515 63.666 62.300 -0.248 0.000 1.049 98 V CB -0.987 30.769 31.823 -0.113 0.000 0.672 98 V HN 0.493 nan 8.190 nan 0.000 0.457 99 A N -0.357 122.313 122.820 -0.250 0.000 1.970 99 A HA -0.072 4.249 4.320 0.001 0.000 0.216 99 A C 2.173 179.573 177.584 -0.307 0.000 1.170 99 A CA 1.468 53.355 52.037 -0.251 0.000 0.645 99 A CB -0.411 18.445 19.000 -0.240 0.000 0.816 99 A HN 0.476 nan 8.150 nan 0.000 0.447 100 L N 0.222 121.230 121.223 -0.358 0.000 1.989 100 L HA -0.093 4.247 4.340 0.001 0.000 0.211 100 L C -0.736 175.929 176.870 -0.342 0.000 1.071 100 L CA 2.026 56.644 54.840 -0.371 0.000 0.749 100 L CB -0.835 40.973 42.059 -0.418 0.000 0.890 100 L HN 0.192 nan 8.230 nan 0.000 0.431 101 P HA -0.211 nan 4.420 nan 0.000 0.216 101 P C 1.770 179.021 177.300 -0.082 0.000 1.153 101 P CA 1.562 64.525 63.100 -0.229 0.000 0.858 101 P CB -0.160 31.411 31.700 -0.215 0.000 0.789 102 I N -0.909 119.584 120.570 -0.128 0.000 2.315 102 I HA -0.136 4.034 4.170 0.001 0.000 0.248 102 I C 2.273 178.331 176.117 -0.099 0.000 1.117 102 I CA 1.441 62.686 61.300 -0.092 0.000 1.404 102 I CB -1.330 36.605 38.000 -0.109 0.000 1.071 102 I HN 0.002 nan 8.210 nan 0.000 0.419 103 R N 0.128 120.506 120.500 -0.205 0.000 2.148 103 R HA -0.054 4.287 4.340 0.001 0.000 0.227 103 R C 2.361 178.649 176.300 -0.019 0.000 1.103 103 R CA 0.721 56.661 56.100 -0.267 0.000 0.983 103 R CB -0.191 29.646 30.300 -0.772 0.000 0.874 103 R HN 0.187 nan 8.270 nan 0.000 0.451 104 V N 1.204 121.114 119.914 -0.005 0.000 2.358 104 V HA -0.253 3.868 4.120 0.001 0.000 0.246 104 V C 2.292 178.455 176.094 0.116 0.000 1.047 104 V CA 1.675 64.030 62.300 0.091 0.000 1.035 104 V CB -0.319 31.593 31.823 0.148 0.000 0.658 104 V HN 0.317 nan 8.190 nan 0.000 0.452 105 M N -0.308 119.345 119.600 0.088 0.000 2.106 105 M HA -0.263 4.218 4.480 0.001 0.000 0.259 105 M C 2.308 178.661 176.300 0.088 0.000 1.068 105 M CA 2.144 57.493 55.300 0.082 0.000 1.100 105 M CB -0.465 32.160 32.600 0.042 0.000 1.351 105 M HN 0.209 nan 8.290 nan 0.000 0.404 106 K N 0.906 121.360 120.400 0.091 0.000 2.032 106 K HA -0.143 4.178 4.320 0.001 0.000 0.209 106 K C 1.492 178.168 176.600 0.127 0.000 1.048 106 K CA 1.606 57.962 56.287 0.116 0.000 0.927 106 K CB -0.446 32.160 32.500 0.176 0.000 0.712 106 K HN 0.144 nan 8.250 nan 0.000 0.441 107 L N 0.463 121.778 121.223 0.153 0.000 2.217 107 L HA 0.022 4.362 4.340 0.001 0.000 0.211 107 L C 1.981 178.921 176.870 0.117 0.000 1.107 107 L CA 1.161 56.078 54.840 0.129 0.000 0.783 107 L CB -0.302 41.837 42.059 0.133 0.000 0.919 107 L HN 0.181 nan 8.230 nan 0.000 0.442 108 L N -1.303 119.997 121.223 0.129 0.000 2.395 108 L HA 0.079 4.420 4.340 0.001 0.000 0.218 108 L C 1.495 178.435 176.870 0.117 0.000 1.130 108 L CA 0.884 55.808 54.840 0.141 0.000 0.826 108 L CB -0.340 41.839 42.059 0.200 0.000 0.941 108 L HN 0.502 nan 8.230 nan 0.000 0.451 109 G N -0.938 107.919 108.800 0.095 0.000 2.198 109 G HA2 -0.188 3.773 3.960 0.001 0.000 0.156 109 G HA3 -0.188 3.773 3.960 0.001 0.000 0.156 109 G C 0.101 175.036 174.900 0.059 0.000 1.012 109 G CA -0.343 44.800 45.100 0.071 0.000 0.692 109 G HN -0.015 nan 8.290 nan 0.000 0.492 110 V N 0.829 120.780 119.914 0.062 0.000 2.529 110 V HA 0.317 4.438 4.120 0.001 0.000 0.292 110 V C 1.408 177.519 176.094 0.029 0.000 1.028 110 V CA 1.184 63.508 62.300 0.040 0.000 1.074 110 V CB 1.439 33.283 31.823 0.035 0.000 0.958 110 V HN 0.319 nan 8.190 nan 0.000 0.481 111 K N 3.904 124.313 120.400 0.015 0.000 2.399 111 K HA 0.459 4.780 4.320 0.001 0.000 0.196 111 K C -0.067 176.530 176.600 -0.004 0.000 1.117 111 K CA 0.473 56.764 56.287 0.006 0.000 0.965 111 K CB 0.504 33.006 32.500 0.002 0.000 0.983 111 K HN 0.600 nan 8.250 nan 0.000 0.531 112 I N 1.324 121.889 120.570 -0.008 0.000 2.498 112 I HA 0.280 4.451 4.170 0.001 0.000 0.290 112 I C -1.513 174.599 176.117 -0.008 0.000 1.032 112 I CA -1.312 59.979 61.300 -0.015 0.000 1.073 112 I CB 2.127 40.106 38.000 -0.035 0.000 1.251 112 I HN -0.173 nan 8.210 nan 0.000 0.426 113 L N 7.414 128.637 121.223 -0.000 0.000 2.313 113 L HA 0.622 4.963 4.340 0.001 0.000 0.283 113 L C -0.979 175.912 176.870 0.035 0.000 1.013 113 L CA -0.116 54.730 54.840 0.010 0.000 0.816 113 L CB 1.310 43.367 42.059 -0.002 0.000 1.236 113 L HN 0.535 nan 8.230 nan 0.000 0.419 114 M N 5.756 125.389 119.600 0.056 0.000 2.227 114 M HA 0.620 5.100 4.480 0.001 0.000 0.335 114 M C -1.217 175.193 176.300 0.184 0.000 1.053 114 M CA -0.725 54.637 55.300 0.103 0.000 0.973 114 M CB 1.966 34.578 32.600 0.020 0.000 1.623 114 M HN 0.319 nan 8.290 nan 0.000 0.434 115 V N 1.599 121.606 119.914 0.156 0.000 2.709 115 V HA 0.670 4.791 4.120 0.001 0.000 0.308 115 V C -0.331 175.861 176.094 0.164 0.000 1.062 115 V CA -0.736 61.644 62.300 0.134 0.000 0.901 115 V CB 2.006 33.846 31.823 0.029 0.000 1.003 115 V HN 0.943 nan 8.190 nan 0.000 0.425 116 S N 3.178 118.951 115.700 0.122 0.000 2.568 116 S HA 0.917 5.387 4.470 0.001 0.000 0.302 116 S C -0.768 173.862 174.600 0.050 0.000 1.082 116 S CA -0.620 57.616 58.200 0.061 0.000 1.009 116 S CB 2.274 65.413 63.200 -0.102 0.000 1.069 116 S HN 1.142 nan 8.310 nan 0.000 0.500 117 N N 0.078 118.827 118.700 0.081 0.000 2.934 117 N HA 0.690 5.431 4.740 0.001 0.000 0.253 117 N C -1.463 174.138 175.510 0.152 0.000 1.466 117 N CA -0.828 52.294 53.050 0.119 0.000 0.858 117 N CB 1.124 39.692 38.487 0.134 0.000 1.459 117 N HN 0.920 nan 8.380 nan 0.000 0.532 118 A N -0.529 122.385 122.820 0.157 0.000 2.317 118 A HA 0.932 5.252 4.320 0.001 0.000 0.327 118 A C -0.632 177.055 177.584 0.171 0.000 1.178 118 A CA -0.182 51.944 52.037 0.148 0.000 0.817 118 A CB 0.407 19.477 19.000 0.116 0.000 1.189 118 A HN 1.146 nan 8.150 nan 0.000 0.489 119 A N 1.125 124.032 122.820 0.144 0.000 2.556 119 A HA 0.814 5.135 4.320 0.001 0.000 0.294 119 A C 0.094 177.707 177.584 0.048 0.000 1.091 119 A CA -0.102 51.999 52.037 0.106 0.000 0.704 119 A CB 1.181 20.259 19.000 0.130 0.000 1.300 119 A HN 1.867 nan 8.150 nan 0.000 0.406 120 G N 0.005 108.811 108.800 0.010 0.000 2.353 120 G HA2 0.512 4.473 3.960 0.001 0.000 0.284 120 G HA3 0.512 4.473 3.960 0.001 0.000 0.284 120 G C 0.383 175.262 174.900 -0.034 0.000 1.172 120 G CA 0.253 45.340 45.100 -0.023 0.000 0.854 120 G HN 1.269 nan 8.290 nan 0.000 0.485 121 G N 1.085 109.863 108.800 -0.037 0.000 2.358 121 G HA2 0.391 4.351 3.960 0.001 0.000 0.273 121 G HA3 0.391 4.351 3.960 0.001 0.000 0.273 121 G C 0.772 175.642 174.900 -0.050 0.000 1.215 121 G CA -0.469 44.605 45.100 -0.043 0.000 0.910 121 G HN 0.537 nan 8.290 nan 0.000 0.467 122 L N 2.504 123.698 121.223 -0.048 0.000 2.269 122 L HA 0.149 4.490 4.340 0.001 0.000 0.200 122 L C 1.573 178.417 176.870 -0.043 0.000 1.069 122 L CA -0.264 54.550 54.840 -0.043 0.000 0.804 122 L CB -0.249 41.787 42.059 -0.039 0.000 0.987 122 L HN 0.457 nan 8.230 nan 0.000 0.468 123 N N 1.614 120.285 118.700 -0.048 0.000 2.365 123 N HA -0.119 4.622 4.740 0.001 0.000 0.265 123 N C 0.747 176.217 175.510 -0.067 0.000 1.288 123 N CA 0.244 53.261 53.050 -0.054 0.000 0.869 123 N CB 0.767 39.213 38.487 -0.068 0.000 1.071 123 N HN 0.089 nan 8.380 nan 0.000 0.480 124 R N 1.712 122.182 120.500 -0.050 0.000 2.285 124 R HA -0.064 4.277 4.340 0.001 0.000 0.213 124 R C 1.547 177.814 176.300 -0.055 0.000 1.068 124 R CA 0.788 56.860 56.100 -0.047 0.000 1.004 124 R CB -0.513 29.768 30.300 -0.031 0.000 0.873 124 R HN 0.693 nan 8.270 nan 0.000 0.467 125 S N -0.624 115.031 115.700 -0.074 0.000 2.548 125 S HA 0.135 4.606 4.470 0.001 0.000 0.215 125 S C 0.980 175.494 174.600 -0.143 0.000 0.976 125 S CA -0.293 57.860 58.200 -0.079 0.000 0.908 125 S CB -0.037 63.132 63.200 -0.053 0.000 0.781 125 S HN 0.054 nan 8.310 nan 0.000 0.519 126 L N 1.786 122.896 121.223 -0.187 0.000 2.436 126 L HA 0.418 4.759 4.340 0.001 0.000 0.265 126 L C 0.326 177.135 176.870 -0.101 0.000 1.168 126 L CA -0.156 54.555 54.840 -0.215 0.000 0.815 126 L CB 0.636 42.580 42.059 -0.191 0.000 1.109 126 L HN 0.132 nan 8.230 nan 0.000 0.462 127 K N 2.348 122.706 120.400 -0.068 0.000 2.395 127 K HA 0.526 4.846 4.320 0.001 0.000 0.247 127 K C -1.047 175.522 176.600 -0.051 0.000 0.973 127 K CA -1.047 55.212 56.287 -0.046 0.000 0.828 127 K CB 2.106 34.590 32.500 -0.026 0.000 1.272 127 K HN 0.353 nan 8.250 nan 0.000 0.439 128 L N 1.386 122.578 121.223 -0.052 0.000 2.540 128 L HA -0.039 4.301 4.340 0.001 0.000 0.276 128 L C 1.287 178.111 176.870 -0.076 0.000 1.212 128 L CA 1.257 56.062 54.840 -0.057 0.000 0.893 128 L CB -0.084 41.942 42.059 -0.053 0.000 1.138 128 L HN 1.147 nan 8.230 nan 0.000 0.491 129 G N 1.695 110.440 108.800 -0.092 0.000 2.213 129 G HA2 -0.226 3.734 3.960 0.001 0.000 0.236 129 G HA3 -0.226 3.734 3.960 0.001 0.000 0.236 129 G C 0.126 174.836 174.900 -0.316 0.000 0.991 129 G CA -0.229 44.771 45.100 -0.167 0.000 0.629 129 G HN 0.600 nan 8.290 nan 0.000 0.517 130 D N 0.210 120.496 120.400 -0.190 0.000 2.400 130 D HA 0.477 5.118 4.640 0.001 0.000 0.238 130 D C 0.513 176.744 176.300 -0.116 0.000 1.157 130 D CA 0.327 54.234 54.000 -0.155 0.000 0.889 130 D CB 0.190 41.037 40.800 0.079 0.000 1.199 130 D HN 0.225 nan 8.370 nan 0.000 0.436 131 F N 0.244 120.322 119.950 0.213 0.000 2.420 131 F HA 0.395 4.922 4.527 0.001 0.000 0.342 131 F C 0.288 176.273 175.800 0.308 0.000 1.113 131 F CA -0.933 57.236 58.000 0.280 0.000 1.059 131 F CB 1.270 40.480 39.000 0.351 0.000 1.128 131 F HN -0.133 nan 8.300 nan 0.000 0.475 132 V N 5.443 125.636 119.914 0.465 0.000 2.357 132 V HA 0.273 4.394 4.120 0.001 0.000 0.281 132 V C 0.088 176.328 176.094 0.243 0.000 1.015 132 V CA -0.729 61.767 62.300 0.327 0.000 0.827 132 V CB 1.144 33.098 31.823 0.219 0.000 1.018 132 V HN 0.580 nan 8.190 nan 0.000 0.432 133 I N 5.207 125.924 120.570 0.244 0.000 2.618 133 I HA 0.091 4.261 4.170 0.001 0.000 0.284 133 I C 0.268 176.366 176.117 -0.032 0.000 1.146 133 I CA 0.147 61.494 61.300 0.078 0.000 1.425 133 I CB 0.550 38.669 38.000 0.198 0.000 1.383 133 I HN 0.362 nan 8.210 nan 0.000 0.562 134 L N 7.975 129.068 121.223 -0.217 0.000 2.361 134 L HA 0.137 4.477 4.340 0.001 0.000 0.278 134 L C 1.298 177.906 176.870 -0.436 0.000 1.113 134 L CA -0.091 54.500 54.840 -0.415 0.000 0.849 134 L CB 0.335 41.906 42.059 -0.813 0.000 1.155 134 L HN 0.740 nan 8.230 nan 0.000 0.452 135 K N 0.109 120.356 120.400 -0.253 0.000 2.354 135 K HA 0.256 4.576 4.320 0.001 0.000 0.194 135 K C -0.092 176.485 176.600 -0.038 0.000 1.038 135 K CA -0.149 56.093 56.287 -0.075 0.000 1.052 135 K CB 0.830 33.342 32.500 0.019 0.000 0.861 135 K HN 0.466 nan 8.250 nan 0.000 0.535 136 D N 0.009 120.298 120.400 -0.185 0.000 2.725 136 D HA 0.188 4.828 4.640 0.001 0.000 0.292 136 D C -1.656 174.634 176.300 -0.017 0.000 1.288 136 D CA -0.557 53.426 54.000 -0.027 0.000 0.784 136 D CB 1.341 42.155 40.800 0.023 0.000 1.308 136 D HN 0.319 nan 8.370 nan 0.000 0.429 137 H N -1.079 118.095 119.070 0.174 0.000 2.985 137 H HA 0.677 5.233 4.556 0.001 0.000 0.360 137 H C -0.954 174.486 175.328 0.187 0.000 1.221 137 H CA -0.967 55.193 56.048 0.188 0.000 1.121 137 H CB 1.418 31.327 29.762 0.246 0.000 1.854 137 H HN 0.238 nan 8.280 nan 0.000 0.551 138 I N 2.297 123.133 120.570 0.443 0.000 2.410 138 I HA 0.108 4.278 4.170 0.001 0.000 0.286 138 I C -1.073 175.256 176.117 0.354 0.000 1.009 138 I CA -0.643 60.871 61.300 0.357 0.000 1.111 138 I CB 1.869 39.989 38.000 0.202 0.000 1.262 138 I HN 0.570 nan 8.210 nan 0.000 0.443 139 Y N 7.170 127.582 120.300 0.186 0.000 2.802 139 Y HA 0.301 4.852 4.550 0.001 0.000 0.330 139 Y C 0.946 176.884 175.900 0.064 0.000 1.193 139 Y CA -0.664 57.469 58.100 0.056 0.000 1.427 139 Y CB 0.605 39.069 38.460 0.007 0.000 1.357 139 Y HN 0.661 nan 8.280 nan 0.000 0.501 140 L N 4.939 126.265 121.223 0.172 0.000 2.012 140 L HA -0.157 4.183 4.340 0.001 0.000 0.210 140 L C -0.700 176.128 176.870 -0.069 0.000 1.073 140 L CA 1.138 56.006 54.840 0.047 0.000 0.748 140 L CB -1.607 40.485 42.059 0.056 0.000 0.891 140 L HN 0.472 nan 8.230 nan 0.000 0.431 141 P HA -0.142 nan 4.420 nan 0.000 0.216 141 P C 1.569 178.592 177.300 -0.462 0.000 1.150 141 P CA 1.688 64.661 63.100 -0.213 0.000 0.837 141 P CB -0.189 31.447 31.700 -0.106 0.000 0.786 142 G N -0.158 108.025 108.800 -1.029 0.000 2.418 142 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 142 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 142 G C 1.466 176.167 174.900 -0.332 0.000 1.158 142 G CA 0.496 45.020 45.100 -0.960 0.000 0.771 142 G HN 0.225 nan 8.290 nan 0.000 0.545 143 L N 0.657 121.764 121.223 -0.194 0.000 2.131 143 L HA 0.049 4.390 4.340 0.001 0.000 0.210 143 L C 2.721 179.552 176.870 -0.066 0.000 1.092 143 L CA 0.851 55.652 54.840 -0.064 0.000 0.759 143 L CB -0.296 41.758 42.059 -0.007 0.000 0.903 143 L HN 0.324 nan 8.230 nan 0.000 0.435 144 G N -1.230 107.513 108.800 -0.095 0.000 3.314 144 G HA2 0.201 4.162 3.960 0.001 0.000 0.238 144 G HA3 0.201 4.162 3.960 0.001 0.000 0.238 144 G C 0.756 175.615 174.900 -0.070 0.000 1.184 144 G CA -0.270 44.790 45.100 -0.066 0.000 0.806 144 G HN 0.222 nan 8.290 nan 0.000 0.536 145 L N -0.466 120.705 121.223 -0.087 0.000 4.609 145 L HA -0.123 4.217 4.340 0.001 0.000 0.396 145 L C -0.006 176.815 176.870 -0.080 0.000 1.028 145 L CA 0.168 54.967 54.840 -0.068 0.000 1.232 145 L CB -1.878 40.158 42.059 -0.038 0.000 2.071 145 L HN 0.313 nan 8.230 nan 0.000 0.613 146 N N 0.350 118.974 118.700 -0.126 0.000 2.467 146 N HA 0.169 4.910 4.740 0.001 0.000 0.278 146 N C 0.234 175.638 175.510 -0.175 0.000 1.306 146 N CA -0.173 52.808 53.050 -0.114 0.000 0.905 146 N CB 0.209 38.647 38.487 -0.082 0.000 1.236 146 N HN 0.378 nan 8.380 nan 0.000 0.509 147 N N 1.515 120.095 118.700 -0.200 0.000 2.492 147 N HA 0.024 4.765 4.740 0.001 0.000 0.262 147 N C 1.268 176.785 175.510 0.012 0.000 1.202 147 N CA -0.056 52.903 53.050 -0.151 0.000 0.926 147 N CB 1.157 39.596 38.487 -0.078 0.000 1.078 147 N HN 0.216 nan 8.380 nan 0.000 0.454 148 I N 3.738 124.393 120.570 0.141 0.000 2.423 148 I HA -0.219 3.952 4.170 0.001 0.000 0.254 148 I C 1.460 177.558 176.117 -0.031 0.000 1.151 148 I CA 1.075 62.408 61.300 0.055 0.000 1.421 148 I CB 0.241 38.277 38.000 0.059 0.000 1.079 148 I HN 0.594 nan 8.210 nan 0.000 0.431 149 L N 0.241 121.442 121.223 -0.037 0.000 2.599 149 L HA 0.075 4.415 4.340 0.001 0.000 0.230 149 L C 0.663 177.475 176.870 -0.096 0.000 1.141 149 L CA -0.362 54.407 54.840 -0.119 0.000 0.877 149 L CB -0.092 41.868 42.059 -0.165 0.000 1.009 149 L HN -0.070 nan 8.230 nan 0.000 0.447 150 V N 1.047 120.925 119.914 -0.059 0.000 2.694 150 V HA 0.383 4.504 4.120 0.001 0.000 0.306 150 V C 0.859 176.918 176.094 -0.058 0.000 1.054 150 V CA 0.793 63.062 62.300 -0.051 0.000 1.161 150 V CB 0.037 31.837 31.823 -0.040 0.000 0.916 150 V HN 0.548 nan 8.190 nan 0.000 0.490 151 G N 5.881 114.649 108.800 -0.054 0.000 2.408 151 G HA2 0.015 3.976 3.960 0.001 0.000 0.682 151 G HA3 0.015 3.976 3.960 0.001 0.000 0.682 151 G C -3.058 171.807 174.900 -0.059 0.000 1.303 151 G CA -0.988 44.081 45.100 -0.051 0.000 0.966 151 G HN 0.676 nan 8.290 nan 0.000 0.560 152 P HA 0.230 nan 4.420 nan 0.000 0.262 152 P C 0.045 177.315 177.300 -0.049 0.000 1.182 152 P CA -0.048 63.026 63.100 -0.043 0.000 0.761 152 P CB 0.371 32.054 31.700 -0.027 0.000 0.795 153 N N 2.580 121.248 118.700 -0.054 0.000 2.520 153 N HA 0.003 4.743 4.740 0.001 0.000 0.273 153 N C -0.334 175.197 175.510 0.035 0.000 1.155 153 N CA -0.055 52.977 53.050 -0.029 0.000 0.967 153 N CB 0.268 38.729 38.487 -0.044 0.000 1.092 153 N HN 0.149 nan 8.380 nan 0.000 0.457 154 Q N 2.261 122.124 119.800 0.105 0.000 2.490 154 Q HA 0.040 4.381 4.340 0.001 0.000 0.226 154 Q C 0.172 176.296 176.000 0.208 0.000 1.132 154 Q CA -0.136 55.775 55.803 0.180 0.000 0.928 154 Q CB 1.158 30.075 28.738 0.298 0.000 1.299 154 Q HN 0.687 nan 8.270 nan 0.000 0.528 155 E N 2.464 122.716 120.200 0.088 0.000 2.204 155 E HA -0.129 4.222 4.350 0.001 0.000 0.195 155 E C 1.443 178.030 176.600 -0.022 0.000 0.990 155 E CA 1.310 57.732 56.400 0.036 0.000 0.821 155 E CB 0.157 29.859 29.700 0.002 0.000 0.750 155 E HN 0.645 nan 8.360 nan 0.000 0.477 156 A N -0.813 121.962 122.820 -0.076 0.000 2.070 156 A HA -0.105 4.215 4.320 0.001 0.000 0.220 156 A C 1.655 179.013 177.584 -0.377 0.000 1.159 156 A CA 1.121 53.009 52.037 -0.248 0.000 0.656 156 A CB -0.533 18.249 19.000 -0.362 0.000 0.800 156 A HN 0.326 nan 8.150 nan 0.000 0.453 157 F N -1.221 118.718 119.950 -0.019 0.000 2.437 157 F HA 0.413 4.941 4.527 0.001 0.000 0.288 157 F C 1.489 177.147 175.800 -0.237 0.000 1.085 157 F CA 0.777 58.749 58.000 -0.047 0.000 1.430 157 F CB 0.031 39.071 39.000 0.065 0.000 1.120 157 F HN 0.353 nan 8.300 nan 0.000 0.556 158 G N -1.318 107.374 108.800 -0.179 0.000 2.488 158 G HA2 0.361 4.322 3.960 0.001 0.000 0.301 158 G HA3 0.361 4.322 3.960 0.001 0.000 0.301 158 G C -1.346 173.402 174.900 -0.254 0.000 1.339 158 G CA -0.584 44.152 45.100 -0.607 0.000 0.803 158 G HN -0.143 nan 8.290 nan 0.000 0.482 159 T N -1.140 113.307 114.554 -0.178 0.000 2.849 159 T HA 0.368 4.719 4.350 0.001 0.000 0.284 159 T C 1.762 176.524 174.700 0.103 0.000 1.004 159 T CA 0.015 62.122 62.100 0.012 0.000 1.021 159 T CB 1.225 70.107 68.868 0.024 0.000 1.013 159 T HN 0.666 nan 8.240 nan 0.000 0.527 160 R N 1.515 121.986 120.500 -0.049 0.000 2.081 160 R HA 0.049 4.390 4.340 0.001 0.000 0.235 160 R C -0.019 176.013 176.300 -0.446 0.000 1.131 160 R CA 1.730 57.628 56.100 -0.336 0.000 0.960 160 R CB -0.319 29.596 30.300 -0.641 0.000 0.856 160 R HN 0.553 nan 8.270 nan 0.000 0.436 161 F N 2.702 122.707 119.950 0.091 0.000 2.371 161 F HA 0.421 4.949 4.527 0.001 0.000 0.343 161 F C -1.981 173.871 175.800 0.087 0.000 1.150 161 F CA -2.926 55.121 58.000 0.078 0.000 1.220 161 F CB 0.958 39.989 39.000 0.053 0.000 1.475 161 F HN 0.012 nan 8.300 nan 0.000 0.521 162 P HA 0.293 nan 4.420 nan 0.000 0.271 162 P C -0.355 177.038 177.300 0.154 0.000 1.216 162 P CA -0.131 63.081 63.100 0.186 0.000 0.771 162 P CB 1.328 33.163 31.700 0.225 0.000 0.864 163 A N 3.311 126.196 122.820 0.109 0.000 2.322 163 A HA 0.410 4.730 4.320 0.001 0.000 0.269 163 A C 0.418 178.036 177.584 0.057 0.000 1.094 163 A CA -0.553 51.531 52.037 0.079 0.000 0.807 163 A CB 0.018 19.051 19.000 0.055 0.000 1.047 163 A HN 0.614 nan 8.150 nan 0.000 0.487 164 L N 1.984 123.232 121.223 0.042 0.000 3.100 164 L HA 0.211 4.551 4.340 0.001 0.000 0.259 164 L C 0.668 177.525 176.870 -0.020 0.000 1.316 164 L CA -0.019 54.822 54.840 0.002 0.000 0.992 164 L CB 0.461 42.523 42.059 0.005 0.000 1.390 164 L HN 0.634 nan 8.230 nan 0.000 0.550 165 S N 0.612 116.310 115.700 -0.004 0.000 2.513 165 S HA 0.187 4.658 4.470 0.001 0.000 0.276 165 S C 0.951 175.546 174.600 -0.008 0.000 1.254 165 S CA -0.145 58.055 58.200 0.000 0.000 1.053 165 S CB 0.355 63.561 63.200 0.010 0.000 0.958 165 S HN 0.622 nan 8.310 nan 0.000 0.491 166 N N 2.656 121.359 118.700 0.004 0.000 2.721 166 N HA -0.226 4.514 4.740 0.001 0.000 0.249 166 N C 0.836 176.327 175.510 -0.030 0.000 1.072 166 N CA 0.944 54.001 53.050 0.011 0.000 0.710 166 N CB -1.270 37.224 38.487 0.012 0.000 0.993 166 N HN 0.715 nan 8.380 nan 0.000 0.547 167 A N -0.837 121.933 122.820 -0.084 0.000 1.908 167 A HA -0.118 4.202 4.320 0.001 0.000 0.218 167 A C 0.589 177.911 177.584 -0.436 0.000 1.181 167 A CA 1.417 53.289 52.037 -0.273 0.000 0.627 167 A CB -0.353 18.413 19.000 -0.390 0.000 0.818 167 A HN 0.455 nan 8.150 nan 0.000 0.445 168 Y N 0.715 121.006 120.300 -0.015 0.000 2.804 168 Y HA 0.360 4.910 4.550 0.000 0.000 0.330 168 Y C 0.017 175.934 175.900 0.029 0.000 1.092 168 Y CA -1.422 56.681 58.100 0.004 0.000 1.315 168 Y CB -0.240 38.214 38.460 -0.009 0.000 1.188 168 Y HN 0.311 nan 8.280 nan 0.000 0.512 169 D N 2.594 123.051 120.400 0.095 0.000 2.772 169 D HA -0.124 4.516 4.640 0.001 0.000 0.227 169 D C 1.492 177.851 176.300 0.098 0.000 1.114 169 D CA 0.441 54.483 54.000 0.070 0.000 0.832 169 D CB 0.886 41.710 40.800 0.040 0.000 1.154 169 D HN 0.684 nan 8.370 nan 0.000 0.514 170 R N 2.635 123.179 120.500 0.073 0.000 2.115 170 R HA -0.124 4.217 4.340 0.001 0.000 0.230 170 R C 0.829 177.161 176.300 0.054 0.000 1.111 170 R CA 1.029 57.173 56.100 0.073 0.000 0.976 170 R CB -0.102 30.231 30.300 0.056 0.000 0.870 170 R HN 0.385 nan 8.270 nan 0.000 0.445 171 D N 1.319 121.736 120.400 0.030 0.000 2.144 171 D HA -0.068 4.572 4.640 0.001 0.000 0.200 171 D C 2.100 178.391 176.300 -0.016 0.000 0.978 171 D CA 0.995 54.999 54.000 0.005 0.000 0.833 171 D CB -0.043 40.753 40.800 -0.007 0.000 0.961 171 D HN 0.266 nan 8.370 nan 0.000 0.470 172 L N 0.262 121.478 121.223 -0.012 0.000 2.109 172 L HA -0.063 4.278 4.340 0.001 0.000 0.207 172 L C 2.515 179.342 176.870 -0.072 0.000 1.086 172 L CA 0.856 55.643 54.840 -0.087 0.000 0.760 172 L CB -0.151 41.879 42.059 -0.049 0.000 0.910 172 L HN -0.094 nan 8.230 nan 0.000 0.437 173 R N 0.061 120.626 120.500 0.109 0.000 2.092 173 R HA -0.159 4.182 4.340 0.001 0.000 0.231 173 R C 2.317 178.687 176.300 0.116 0.000 1.119 173 R CA 1.114 57.334 56.100 0.200 0.000 0.970 173 R CB -0.203 30.222 30.300 0.208 0.000 0.864 173 R HN 0.224 nan 8.270 nan 0.000 0.440 174 K N 0.778 121.214 120.400 0.061 0.000 2.057 174 K HA -0.140 4.180 4.320 0.001 0.000 0.206 174 K C 1.990 178.599 176.600 0.015 0.000 1.050 174 K CA 1.026 57.338 56.287 0.042 0.000 0.935 174 K CB -0.047 32.468 32.500 0.025 0.000 0.715 174 K HN 0.044 nan 8.250 nan 0.000 0.439 175 L N 1.061 122.265 121.223 -0.033 0.000 2.056 175 L HA -0.060 4.281 4.340 0.001 0.000 0.207 175 L C 2.190 179.025 176.870 -0.058 0.000 1.078 175 L CA 2.022 56.822 54.840 -0.068 0.000 0.749 175 L CB -0.686 41.294 42.059 -0.131 0.000 0.901 175 L HN 0.193 nan 8.230 nan 0.000 0.433 176 A N -1.133 121.623 122.820 -0.106 0.000 1.933 176 A HA -0.144 4.176 4.320 0.001 0.000 0.218 176 A C 2.264 180.064 177.584 0.361 0.000 1.175 176 A CA 1.990 54.025 52.037 -0.004 0.000 0.628 176 A CB -1.074 17.824 19.000 -0.169 0.000 0.814 176 A HN 0.314 nan 8.150 nan 0.000 0.444 177 V N -0.284 119.769 119.914 0.232 0.000 2.427 177 V HA -0.281 3.840 4.120 0.001 0.000 0.248 177 V C 2.610 178.734 176.094 0.050 0.000 1.051 177 V CA 2.143 64.541 62.300 0.164 0.000 1.048 177 V CB -0.796 31.096 31.823 0.115 0.000 0.666 177 V HN 0.633 nan 8.190 nan 0.000 0.456 178 Q N -0.592 119.230 119.800 0.037 0.000 2.084 178 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 178 Q C 2.328 178.313 176.000 -0.024 0.000 0.978 178 Q CA 1.785 57.585 55.803 -0.006 0.000 0.844 178 Q CB -0.218 28.517 28.738 -0.006 0.000 0.898 178 Q HN 0.541 nan 8.270 nan 0.000 0.426 179 V N 0.589 120.522 119.914 0.031 0.000 2.427 179 V HA -0.238 3.883 4.120 0.001 0.000 0.248 179 V C 2.170 178.174 176.094 -0.150 0.000 1.051 179 V CA 1.689 64.014 62.300 0.043 0.000 1.048 179 V CB -0.845 31.093 31.823 0.192 0.000 0.666 179 V HN 0.380 nan 8.190 nan 0.000 0.456 180 A N -0.191 122.449 122.820 -0.300 0.000 1.898 180 A HA -0.213 4.107 4.320 0.001 0.000 0.216 180 A C 2.165 179.248 177.584 -0.836 0.000 1.181 180 A CA 1.747 53.112 52.037 -1.120 0.000 0.620 180 A CB -0.413 17.993 19.000 -0.989 0.000 0.819 180 A HN 0.606 nan 8.150 nan 0.000 0.442 181 E N -0.482 119.479 120.200 -0.399 0.000 2.208 181 E HA -0.131 4.220 4.350 0.001 0.000 0.193 181 E C 1.851 178.336 176.600 -0.193 0.000 0.988 181 E CA 0.840 57.087 56.400 -0.255 0.000 0.828 181 E CB -0.082 29.530 29.700 -0.146 0.000 0.763 181 E HN 0.693 nan 8.360 nan 0.000 0.478 182 E N 0.552 120.648 120.200 -0.173 0.000 2.208 182 E HA -0.097 4.254 4.350 0.001 0.000 0.193 182 E C 0.801 177.347 176.600 -0.090 0.000 0.988 182 E CA 0.712 57.052 56.400 -0.100 0.000 0.828 182 E CB 0.058 29.721 29.700 -0.061 0.000 0.763 182 E HN 0.172 nan 8.360 nan 0.000 0.478 183 N N -1.376 117.227 118.700 -0.163 0.000 2.214 183 N HA 0.116 4.856 4.740 0.001 0.000 0.214 183 N C 0.463 175.967 175.510 -0.009 0.000 1.132 183 N CA 0.479 53.499 53.050 -0.051 0.000 0.856 183 N CB 1.638 40.171 38.487 0.077 0.000 1.020 183 N HN 0.171 nan 8.380 nan 0.000 0.509 184 G N 0.969 109.701 108.800 -0.114 0.000 2.199 184 G HA2 -0.297 3.664 3.960 0.001 0.000 0.254 184 G HA3 -0.297 3.664 3.960 0.001 0.000 0.254 184 G C 0.371 175.282 174.900 0.018 0.000 0.982 184 G CA 0.404 45.489 45.100 -0.024 0.000 0.632 184 G HN 0.467 nan 8.290 nan 0.000 0.529 185 F N 0.415 120.316 119.950 -0.082 0.000 2.850 185 F HA 0.640 5.168 4.527 0.001 0.000 0.306 185 F C 1.436 177.145 175.800 -0.150 0.000 1.162 185 F CA -0.126 57.812 58.000 -0.103 0.000 1.327 185 F CB -0.071 38.880 39.000 -0.081 0.000 0.953 185 F HN 0.085 nan 8.300 nan 0.000 0.507 186 G N 1.794 110.413 108.800 -0.302 0.000 2.443 186 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 186 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 186 G C 1.572 176.377 174.900 -0.159 0.000 1.131 186 G CA 0.845 45.786 45.100 -0.265 0.000 0.775 186 G HN 0.546 nan 8.290 nan 0.000 0.547 187 N N 0.997 119.634 118.700 -0.105 0.000 2.453 187 N HA -0.046 4.695 4.740 0.001 0.000 0.183 187 N C 1.930 177.370 175.510 -0.117 0.000 1.041 187 N CA 0.616 53.609 53.050 -0.096 0.000 0.900 187 N CB -0.353 38.105 38.487 -0.048 0.000 0.961 187 N HN 0.381 nan 8.380 nan 0.000 0.443 188 L N 0.491 121.669 121.223 -0.076 0.000 2.341 188 L HA 0.155 4.496 4.340 0.001 0.000 0.214 188 L C 0.412 177.235 176.870 -0.080 0.000 1.115 188 L CA 0.095 54.888 54.840 -0.077 0.000 0.820 188 L CB 0.101 42.105 42.059 -0.092 0.000 0.944 188 L HN -0.077 nan 8.230 nan 0.000 0.452 189 V N 0.793 120.635 119.914 -0.119 0.000 2.432 189 V HA 0.208 4.329 4.120 0.001 0.000 0.275 189 V C -0.051 175.904 176.094 -0.232 0.000 1.043 189 V CA -0.415 61.877 62.300 -0.014 0.000 0.925 189 V CB 0.662 32.492 31.823 0.011 0.000 0.985 189 V HN 0.161 nan 8.190 nan 0.000 0.466 190 H N 3.449 122.627 119.070 0.181 0.000 2.797 190 H HA 0.607 5.163 4.556 0.001 0.000 0.362 190 H C -0.927 174.496 175.328 0.157 0.000 1.183 190 H CA -0.823 55.306 56.048 0.134 0.000 1.197 190 H CB 2.315 32.137 29.762 0.100 0.000 1.835 190 H HN 0.575 nan 8.280 nan 0.000 0.567 191 Q N 0.149 120.096 119.800 0.245 0.000 2.365 191 Q HA 0.618 4.959 4.340 0.001 0.000 0.269 191 Q C -0.456 175.617 176.000 0.122 0.000 1.061 191 Q CA -1.067 54.834 55.803 0.165 0.000 0.816 191 Q CB 3.327 32.143 28.738 0.130 0.000 1.325 191 Q HN 0.877 nan 8.270 nan 0.000 0.446 192 G N -0.004 108.841 108.800 0.075 0.000 2.550 192 G HA2 0.466 4.426 3.960 0.001 0.000 0.293 192 G HA3 0.466 4.426 3.960 0.001 0.000 0.293 192 G C -1.582 173.330 174.900 0.021 0.000 1.402 192 G CA -0.512 44.619 45.100 0.052 0.000 0.784 192 G HN 0.337 nan 8.290 nan 0.000 0.482 193 V N 0.659 120.594 119.914 0.037 0.000 2.407 193 V HA 0.429 4.549 4.120 0.001 0.000 0.278 193 V C -0.797 175.361 176.094 0.105 0.000 1.037 193 V CA -0.549 61.784 62.300 0.054 0.000 0.900 193 V CB 1.095 32.953 31.823 0.059 0.000 0.983 193 V HN 0.650 nan 8.190 nan 0.000 0.459 194 Y N 4.931 125.226 120.300 -0.008 0.000 2.328 194 Y HA 0.639 5.189 4.550 0.001 0.000 0.337 194 Y C -0.276 175.670 175.900 0.077 0.000 1.008 194 Y CA -0.562 57.550 58.100 0.020 0.000 1.129 194 Y CB 1.715 40.168 38.460 -0.013 0.000 1.185 194 Y HN 0.453 nan 8.280 nan 0.000 0.476 195 V N 8.712 128.554 119.914 -0.121 0.000 2.483 195 V HA 0.411 4.532 4.120 0.001 0.000 0.295 195 V C -0.523 175.465 176.094 -0.176 0.000 1.035 195 V CA -0.915 61.369 62.300 -0.026 0.000 0.896 195 V CB 1.446 33.260 31.823 -0.016 0.000 0.986 195 V HN 0.953 nan 8.190 nan 0.000 0.447 196 M N 6.305 125.963 119.600 0.096 0.000 2.108 196 M HA 0.408 4.889 4.480 0.001 0.000 0.354 196 M C -0.335 176.018 176.300 0.088 0.000 1.229 196 M CA -0.251 55.138 55.300 0.148 0.000 1.081 196 M CB 0.438 33.225 32.600 0.312 0.000 1.606 196 M HN 0.819 nan 8.290 nan 0.000 0.467 197 N N 3.739 122.461 118.700 0.036 0.000 2.414 197 N HA 0.307 5.048 4.740 0.001 0.000 0.256 197 N C 0.936 176.494 175.510 0.082 0.000 1.029 197 N CA 0.103 53.176 53.050 0.038 0.000 0.948 197 N CB 1.437 39.922 38.487 -0.004 0.000 1.102 197 N HN 0.798 nan 8.380 nan 0.000 0.496 198 G N 2.426 111.282 108.800 0.093 0.000 2.475 198 G HA2 0.135 4.095 3.960 0.001 0.000 0.220 198 G HA3 0.135 4.095 3.960 0.001 0.000 0.220 198 G C 0.820 175.808 174.900 0.147 0.000 1.125 198 G CA 0.632 45.810 45.100 0.130 0.000 0.755 198 G HN 1.140 nan 8.290 nan 0.000 0.565 199 G N -0.157 108.675 108.800 0.053 0.000 2.681 199 G HA2 -0.080 3.880 3.960 0.001 0.000 0.220 199 G HA3 -0.080 3.880 3.960 0.001 0.000 0.220 199 G C -1.154 173.729 174.900 -0.029 0.000 1.353 199 G CA 0.120 45.195 45.100 -0.042 0.000 0.872 199 G HN 0.417 nan 8.290 nan 0.000 0.557 200 P HA 0.282 nan 4.420 nan 0.000 0.261 200 P C 0.623 177.676 177.300 -0.411 0.000 1.268 200 P CA 0.117 62.970 63.100 -0.412 0.000 0.833 200 P CB -0.069 31.350 31.700 -0.468 0.000 1.231 201 C N 0.777 119.928 119.300 -0.247 0.000 2.662 201 C HA 0.150 4.611 4.460 0.001 0.000 0.420 201 C C 1.153 176.001 174.990 -0.237 0.000 1.314 201 C CA -0.296 58.597 59.018 -0.209 0.000 1.963 201 C CB -1.287 26.400 27.740 -0.087 0.000 2.686 201 C HN 0.243 nan 8.230 nan 0.000 0.609 202 Y N 0.777 121.029 120.300 -0.081 0.000 2.385 202 Y HA 0.173 4.723 4.550 0.001 0.000 0.346 202 Y C 0.969 176.837 175.900 -0.053 0.000 1.270 202 Y CA 0.035 58.094 58.100 -0.069 0.000 1.472 202 Y CB 0.499 38.921 38.460 -0.063 0.000 1.354 202 Y HN 0.594 nan 8.280 nan 0.000 0.611 203 E N 0.300 120.588 120.200 0.148 0.000 2.331 203 E HA 0.176 4.526 4.350 0.001 0.000 0.272 203 E C -0.155 176.469 176.600 0.041 0.000 1.036 203 E CA -0.532 55.902 56.400 0.057 0.000 0.864 203 E CB 0.612 30.331 29.700 0.032 0.000 1.035 203 E HN 0.503 nan 8.360 nan 0.000 0.408 204 T N -0.196 114.370 114.554 0.021 0.000 2.828 204 T HA 0.159 4.510 4.350 0.001 0.000 0.290 204 T C -1.757 172.943 174.700 0.001 0.000 1.019 204 T CA -1.594 60.512 62.100 0.010 0.000 1.031 204 T CB 0.802 69.673 68.868 0.006 0.000 1.001 204 T HN 0.124 nan 8.240 nan 0.000 0.531 205 P HA -0.071 nan 4.420 nan 0.000 0.216 205 P C 1.620 178.915 177.300 -0.008 0.000 1.153 205 P CA 1.612 64.706 63.100 -0.010 0.000 0.858 205 P CB -0.301 31.392 31.700 -0.012 0.000 0.789 206 A N -0.307 122.510 122.820 -0.005 0.000 1.930 206 A HA -0.205 4.115 4.320 0.001 0.000 0.217 206 A C 2.141 179.723 177.584 -0.003 0.000 1.175 206 A CA 1.536 53.571 52.037 -0.004 0.000 0.627 206 A CB -1.126 17.872 19.000 -0.003 0.000 0.815 206 A HN 0.164 nan 8.150 nan 0.000 0.443 207 E N -0.738 119.461 120.200 -0.002 0.000 2.077 207 E HA -0.188 4.163 4.350 0.001 0.000 0.193 207 E C 2.057 178.654 176.600 -0.005 0.000 0.989 207 E CA 1.383 57.782 56.400 -0.002 0.000 0.800 207 E CB -0.375 29.325 29.700 0.001 0.000 0.746 207 E HN 0.676 nan 8.360 nan 0.000 0.452 208 C N 0.387 119.683 119.300 -0.008 0.000 2.429 208 C HA -0.117 4.343 4.460 0.001 0.000 0.277 208 C C 2.855 177.837 174.990 -0.013 0.000 1.262 208 C CA 1.110 60.120 59.018 -0.014 0.000 1.733 208 C CB -0.947 26.782 27.740 -0.018 0.000 2.010 208 C HN 0.516 nan 8.230 nan 0.000 0.483 209 T N 0.965 115.513 114.554 -0.011 0.000 2.708 209 T HA -0.254 4.097 4.350 0.001 0.000 0.266 209 T C 1.825 176.522 174.700 -0.005 0.000 1.037 209 T CA 1.869 63.964 62.100 -0.009 0.000 1.146 209 T CB -0.391 68.472 68.868 -0.007 0.000 0.865 209 T HN 0.634 nan 8.240 nan 0.000 0.435 210 M N 0.619 120.218 119.600 -0.003 0.000 2.080 210 M HA -0.087 4.394 4.480 0.001 0.000 0.260 210 M C 1.985 178.286 176.300 0.001 0.000 1.068 210 M CA 1.750 57.050 55.300 0.000 0.000 1.109 210 M CB -0.340 32.261 32.600 0.002 0.000 1.342 210 M HN 0.216 nan 8.290 nan 0.000 0.405 211 L N 0.127 121.349 121.223 -0.002 0.000 2.056 211 L HA -0.201 4.139 4.340 0.001 0.000 0.207 211 L C 2.528 179.396 176.870 -0.003 0.000 1.078 211 L CA 0.627 55.465 54.840 -0.003 0.000 0.749 211 L CB -0.865 41.185 42.059 -0.014 0.000 0.901 211 L HN 0.404 nan 8.230 nan 0.000 0.433 212 L N 0.294 121.512 121.223 -0.008 0.000 2.046 212 L HA -0.182 4.159 4.340 0.001 0.000 0.208 212 L C 2.102 178.972 176.870 -0.000 0.000 1.077 212 L CA 1.824 56.659 54.840 -0.008 0.000 0.747 212 L CB -0.709 41.343 42.059 -0.012 0.000 0.896 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 N N -0.920 117.781 118.700 0.001 0.000 2.457 213 N HA -0.060 4.681 4.740 0.001 0.000 0.180 213 N C 1.672 177.188 175.510 0.011 0.000 1.050 213 N CA 1.067 54.120 53.050 0.005 0.000 0.906 213 N CB -0.206 38.284 38.487 0.004 0.000 0.968 213 N HN 0.459 nan 8.380 nan 0.000 0.445 214 M N -0.861 118.747 119.600 0.013 0.000 2.476 214 M HA 0.069 4.550 4.480 0.001 0.000 0.262 214 M C 0.780 177.096 176.300 0.026 0.000 1.079 214 M CA 0.736 56.049 55.300 0.021 0.000 1.104 214 M CB 0.245 32.861 32.600 0.026 0.000 1.409 214 M HN 0.245 nan 8.290 nan 0.000 0.467 215 G N 0.033 108.846 108.800 0.021 0.000 2.141 215 G HA2 -0.166 3.795 3.960 0.001 0.000 0.164 215 G HA3 -0.166 3.795 3.960 0.001 0.000 0.164 215 G C -0.256 174.659 174.900 0.026 0.000 1.009 215 G CA -0.631 44.483 45.100 0.024 0.000 0.677 215 G HN 0.436 nan 8.290 nan 0.000 0.508 216 C N 0.705 120.015 119.300 0.018 0.000 2.365 216 C HA 0.654 5.115 4.460 0.001 0.000 0.351 216 C C 1.201 176.190 174.990 -0.001 0.000 1.240 216 C CA -0.404 58.622 59.018 0.013 0.000 2.062 216 C CB 1.316 29.057 27.740 0.000 0.000 2.387 216 C HN 0.461 nan 8.230 nan 0.000 0.537 217 D N 0.259 120.660 120.400 0.001 0.000 2.379 217 D HA 0.098 4.739 4.640 0.001 0.000 0.218 217 D C 0.430 176.717 176.300 -0.021 0.000 1.006 217 D CA 1.048 55.043 54.000 -0.008 0.000 0.893 217 D CB 0.666 41.472 40.800 0.010 0.000 1.019 217 D HN 0.548 nan 8.370 nan 0.000 0.503 218 V N -1.615 118.281 119.914 -0.029 0.000 3.130 218 V HA 0.722 4.843 4.120 0.001 0.000 0.310 218 V C -0.771 175.193 176.094 -0.217 0.000 1.158 218 V CA -1.016 61.243 62.300 -0.069 0.000 1.029 218 V CB 2.679 34.510 31.823 0.013 0.000 1.057 218 V HN -0.182 nan 8.190 nan 0.000 0.436 219 V N 1.270 121.027 119.914 -0.262 0.000 2.709 219 V HA 1.027 5.147 4.120 0.001 0.000 0.308 219 V C 0.131 175.997 176.094 -0.379 0.000 1.062 219 V CA 0.823 62.893 62.300 -0.384 0.000 0.901 219 V CB 1.417 33.135 31.823 -0.174 0.000 1.003 219 V HN 1.759 nan 8.190 nan 0.000 0.425 220 G N 4.422 112.885 108.800 -0.562 0.000 2.788 220 G HA2 0.529 4.490 3.960 0.001 0.000 0.293 220 G HA3 0.529 4.490 3.960 0.001 0.000 0.293 220 G C -0.589 174.352 174.900 0.068 0.000 1.392 220 G CA -0.629 44.406 45.100 -0.109 0.000 0.810 220 G HN 0.690 nan 8.290 nan 0.000 0.508 221 M N 0.946 120.656 119.600 0.184 0.000 2.484 221 M HA 0.305 4.786 4.480 0.001 0.000 0.307 221 M C 0.594 177.079 176.300 0.309 0.000 1.149 221 M CA -0.183 55.248 55.300 0.218 0.000 0.972 221 M CB 0.664 33.360 32.600 0.160 0.000 1.400 221 M HN 0.564 nan 8.290 nan 0.000 0.508 222 S N -2.572 113.334 115.700 0.344 0.000 2.880 222 S HA 0.689 5.159 4.470 0.001 0.000 0.308 222 S C 0.456 175.148 174.600 0.155 0.000 1.195 222 S CA 0.215 58.595 58.200 0.300 0.000 0.866 222 S CB 2.000 65.433 63.200 0.388 0.000 1.254 222 S HN 0.196 nan 8.310 nan 0.000 0.571 223 T N 0.463 115.048 114.554 0.051 0.000 12.862 223 T HA -0.194 4.157 4.350 0.001 0.000 0.413 223 T C 1.199 175.795 174.700 -0.173 0.000 1.489 223 T CA 1.293 63.333 62.100 -0.100 0.000 2.437 223 T CB -1.757 66.948 68.868 -0.273 0.000 2.763 223 T HN 0.669 nan 8.240 nan 0.000 0.666 224 I N 2.201 122.623 120.570 -0.247 0.000 2.208 224 I HA -0.064 4.107 4.170 0.001 0.000 0.245 224 I C -0.528 175.275 176.117 -0.523 0.000 1.097 224 I CA 1.757 62.772 61.300 -0.475 0.000 1.363 224 I CB -2.640 34.909 38.000 -0.752 0.000 1.051 224 I HN 0.352 nan 8.210 nan 0.000 0.413 225 P HA -0.149 nan 4.420 nan 0.000 0.215 225 P C 1.560 178.764 177.300 -0.159 0.000 1.153 225 P CA 1.438 64.410 63.100 -0.214 0.000 0.853 225 P CB 0.051 31.731 31.700 -0.033 0.000 0.788 226 E N -0.787 119.334 120.200 -0.132 0.000 2.072 226 E HA -0.111 4.240 4.350 0.001 0.000 0.191 226 E C 2.013 178.547 176.600 -0.110 0.000 0.985 226 E CA 0.902 57.239 56.400 -0.106 0.000 0.801 226 E CB -1.078 28.575 29.700 -0.078 0.000 0.750 226 E HN -0.016 nan 8.360 nan 0.000 0.452 227 V N 0.260 120.096 119.914 -0.131 0.000 2.343 227 V HA -0.237 3.883 4.120 0.001 0.000 0.247 227 V C 2.188 178.212 176.094 -0.116 0.000 1.051 227 V CA 1.346 63.567 62.300 -0.132 0.000 1.036 227 V CB -0.389 31.359 31.823 -0.125 0.000 0.654 227 V HN 0.153 nan 8.190 nan 0.000 0.451 228 V N -0.207 119.632 119.914 -0.126 0.000 2.343 228 V HA -0.219 3.901 4.120 0.001 0.000 0.247 228 V C 2.302 178.381 176.094 -0.025 0.000 1.051 228 V CA 1.670 63.934 62.300 -0.059 0.000 1.036 228 V CB -0.463 31.313 31.823 -0.078 0.000 0.654 228 V HN 0.386 nan 8.190 nan 0.000 0.451 229 I N 0.528 121.059 120.570 -0.064 0.000 2.252 229 I HA -0.183 3.988 4.170 0.001 0.000 0.245 229 I C 2.683 178.797 176.117 -0.006 0.000 1.102 229 I CA 1.847 63.113 61.300 -0.056 0.000 1.385 229 I CB -1.667 36.260 38.000 -0.122 0.000 1.064 229 I HN 0.301 nan 8.210 nan 0.000 0.414 230 A N 0.931 123.729 122.820 -0.036 0.000 1.877 230 A HA -0.189 4.131 4.320 0.001 0.000 0.216 230 A C 2.363 179.942 177.584 -0.008 0.000 1.186 230 A CA 1.286 53.306 52.037 -0.028 0.000 0.620 230 A CB -0.421 18.547 19.000 -0.054 0.000 0.822 230 A HN 0.221 nan 8.150 nan 0.000 0.443 231 R N -0.731 119.758 120.500 -0.018 0.000 2.115 231 R HA -0.112 4.229 4.340 0.001 0.000 0.230 231 R C 2.092 178.418 176.300 0.043 0.000 1.111 231 R CA 1.430 57.523 56.100 -0.011 0.000 0.976 231 R CB -1.208 29.068 30.300 -0.040 0.000 0.870 231 R HN 0.858 nan 8.270 nan 0.000 0.445 232 H N 0.388 119.448 119.070 -0.017 0.000 2.387 232 H HA -0.111 4.446 4.556 0.001 0.000 0.299 232 H C 1.348 176.697 175.328 0.036 0.000 1.090 232 H CA 1.887 57.939 56.048 0.008 0.000 1.332 232 H CB 0.280 30.040 29.762 -0.004 0.000 1.386 232 H HN 0.327 nan 8.280 nan 0.000 0.516 233 C N -0.830 118.491 119.300 0.034 0.000 2.754 233 C HA 0.571 5.032 4.460 0.001 0.000 0.276 233 C C 1.586 176.588 174.990 0.021 0.000 1.264 233 C CA 0.290 59.331 59.018 0.039 0.000 1.700 233 C CB -0.473 27.379 27.740 0.186 0.000 1.885 233 C HN 0.735 nan 8.230 nan 0.000 0.607 234 G N 1.314 110.111 108.800 -0.004 0.000 2.132 234 G HA2 -0.188 3.772 3.960 0.001 0.000 0.228 234 G HA3 -0.188 3.772 3.960 0.001 0.000 0.228 234 G C -0.258 174.639 174.900 -0.005 0.000 1.000 234 G CA 0.152 45.246 45.100 -0.010 0.000 0.693 234 G HN 0.692 nan 8.290 nan 0.000 0.515 235 I N 1.188 121.756 120.570 -0.003 0.000 2.371 235 I HA 0.214 4.384 4.170 0.001 0.000 0.290 235 I C 1.042 177.143 176.117 -0.026 0.000 1.028 235 I CA -0.489 60.806 61.300 -0.008 0.000 1.345 235 I CB 1.004 39.002 38.000 -0.004 0.000 1.407 235 I HN 0.176 nan 8.210 nan 0.000 0.501 236 Q N 4.292 124.078 119.800 -0.023 0.000 2.392 236 Q HA 0.347 4.687 4.340 0.001 0.000 0.262 236 Q C -0.911 175.074 176.000 -0.026 0.000 1.003 236 Q CA -0.145 55.641 55.803 -0.029 0.000 0.888 236 Q CB 1.632 30.359 28.738 -0.018 0.000 1.260 236 Q HN 0.418 nan 8.270 nan 0.000 0.435 237 V N 3.068 122.961 119.914 -0.034 0.000 2.588 237 V HA 0.451 4.571 4.120 0.001 0.000 0.304 237 V C -1.157 174.998 176.094 0.102 0.000 1.042 237 V CA -0.728 61.561 62.300 -0.018 0.000 0.877 237 V CB 1.396 33.132 31.823 -0.146 0.000 0.996 237 V HN 0.644 nan 8.190 nan 0.000 0.425 238 F N 4.207 124.129 119.950 -0.048 0.000 2.477 238 F HA 0.846 5.374 4.527 0.001 0.000 0.335 238 F C -0.046 175.740 175.800 -0.023 0.000 1.130 238 F CA -0.327 57.640 58.000 -0.055 0.000 0.948 238 F CB 1.326 40.199 39.000 -0.210 0.000 1.154 238 F HN 0.607 nan 8.300 nan 0.000 0.439 239 A N 5.324 127.769 122.820 -0.625 0.000 2.449 239 A HA 0.844 5.164 4.320 0.001 0.000 0.302 239 A C -1.967 175.250 177.584 -0.611 0.000 1.048 239 A CA -0.686 51.072 52.037 -0.464 0.000 0.708 239 A CB 1.764 20.703 19.000 -0.100 0.000 1.274 239 A HN 0.629 nan 8.150 nan 0.000 0.410 240 V N 1.165 120.872 119.914 -0.344 0.000 2.760 240 V HA 0.543 4.664 4.120 0.001 0.000 0.309 240 V C 0.006 176.142 176.094 0.070 0.000 1.077 240 V CA -0.604 61.624 62.300 -0.120 0.000 0.910 240 V CB 2.126 33.941 31.823 -0.013 0.000 1.008 240 V HN 0.879 nan 8.190 nan 0.000 0.424 241 S N 4.461 120.258 115.700 0.161 0.000 2.480 241 S HA 0.587 5.058 4.470 0.001 0.000 0.286 241 S C -0.461 174.325 174.600 0.310 0.000 1.180 241 S CA -0.437 57.901 58.200 0.229 0.000 1.075 241 S CB 1.248 64.607 63.200 0.265 0.000 0.996 241 S HN 0.639 nan 8.310 nan 0.000 0.487 242 L N 4.485 125.882 121.223 0.289 0.000 2.276 242 L HA 0.437 4.777 4.340 0.001 0.000 0.286 242 L C -0.805 176.162 176.870 0.161 0.000 1.061 242 L CA -0.650 54.365 54.840 0.292 0.000 0.807 242 L CB 0.956 43.182 42.059 0.278 0.000 1.177 242 L HN 0.381 nan 8.230 nan 0.000 0.429 243 V N 4.817 124.792 119.914 0.102 0.000 2.381 243 V HA 0.027 4.147 4.120 0.001 0.000 0.257 243 V C 1.409 177.510 176.094 0.012 0.000 1.057 243 V CA 0.428 62.755 62.300 0.044 0.000 1.013 243 V CB 0.423 32.252 31.823 0.009 0.000 1.069 243 V HN 0.966 nan 8.190 nan 0.000 0.484 244 T N 0.720 115.284 114.554 0.016 0.000 3.022 244 T HA 0.139 4.490 4.350 0.001 0.000 0.250 244 T C 0.459 175.127 174.700 -0.053 0.000 1.060 244 T CA 0.180 62.276 62.100 -0.006 0.000 1.013 244 T CB -0.216 68.665 68.868 0.022 0.000 0.982 244 T HN 0.721 nan 8.240 nan 0.000 0.508 245 N N 0.239 118.897 118.700 -0.070 0.000 2.324 245 N HA 0.450 5.190 4.740 0.001 0.000 0.285 245 N C -1.383 174.072 175.510 -0.092 0.000 1.076 245 N CA -1.032 51.947 53.050 -0.119 0.000 0.864 245 N CB 1.252 39.600 38.487 -0.231 0.000 1.632 245 N HN -0.062 nan 8.380 nan 0.000 0.478 246 I N 1.765 122.282 120.570 -0.088 0.000 2.342 246 I HA 0.226 4.397 4.170 0.001 0.000 0.291 246 I C 0.121 176.192 176.117 -0.077 0.000 1.010 246 I CA -0.453 60.804 61.300 -0.072 0.000 1.308 246 I CB 1.071 39.034 38.000 -0.062 0.000 1.400 246 I HN 0.641 nan 8.210 nan 0.000 0.488 247 S N 5.635 121.295 115.700 -0.066 0.000 2.510 247 S HA 0.242 4.713 4.470 0.001 0.000 0.279 247 S C 0.226 174.797 174.600 -0.049 0.000 1.284 247 S CA -0.614 57.550 58.200 -0.059 0.000 1.059 247 S CB 0.956 64.128 63.200 -0.046 0.000 0.901 247 S HN 0.340 nan 8.310 nan 0.000 0.491 248 V N 4.803 124.688 119.914 -0.048 0.000 2.555 248 V HA 0.121 4.241 4.120 0.001 0.000 0.286 248 V C 0.734 176.811 176.094 -0.029 0.000 1.044 248 V CA -0.218 62.059 62.300 -0.038 0.000 1.026 248 V CB 0.899 32.699 31.823 -0.037 0.000 0.981 248 V HN 0.739 nan 8.190 nan 0.000 0.480 249 L N 2.337 123.545 121.223 -0.025 0.000 2.556 249 L HA 0.391 4.732 4.340 0.001 0.000 0.226 249 L C 0.574 177.435 176.870 -0.015 0.000 1.089 249 L CA 1.017 55.846 54.840 -0.019 0.000 0.864 249 L CB -0.108 41.939 42.059 -0.019 0.000 1.067 249 L HN 0.682 nan 8.230 nan 0.000 0.477 250 D N -1.757 118.634 120.400 -0.016 0.000 2.780 250 D HA 0.119 4.760 4.640 0.001 0.000 0.242 250 D C 0.639 176.932 176.300 -0.013 0.000 1.135 250 D CA -0.145 53.847 54.000 -0.013 0.000 0.859 250 D CB 2.964 43.757 40.800 -0.012 0.000 1.530 250 D HN -0.257 nan 8.370 nan 0.000 0.493 251 V N 3.765 123.673 119.914 -0.011 0.000 2.720 251 V HA -0.152 3.969 4.120 0.001 0.000 0.256 251 V C 1.659 177.746 176.094 -0.011 0.000 1.082 251 V CA 1.662 63.955 62.300 -0.011 0.000 1.101 251 V CB -0.180 31.638 31.823 -0.008 0.000 0.693 251 V HN 0.466 nan 8.190 nan 0.000 0.479 252 E N 0.694 120.888 120.200 -0.011 0.000 2.160 252 E HA -0.078 4.273 4.350 0.001 0.000 0.195 252 E C 1.500 178.092 176.600 -0.012 0.000 0.991 252 E CA 0.855 57.249 56.400 -0.010 0.000 0.810 252 E CB -0.464 29.230 29.700 -0.010 0.000 0.742 252 E HN 0.648 nan 8.360 nan 0.000 0.466 268 Q N -0.086 119.717 119.800 0.005 0.000 2.083 268 Q HA 0.033 4.373 4.340 0.001 0.000 0.198 268 Q C 1.253 177.254 176.000 0.002 0.000 0.969 268 Q CA 1.118 56.919 55.803 -0.004 0.000 0.838 268 Q CB 0.007 28.736 28.738 -0.015 0.000 0.900 268 Q HN 0.368 nan 8.270 nan 0.000 0.436 269 R N -0.241 120.274 120.500 0.025 0.000 2.427 269 R HA 0.274 4.615 4.340 0.001 0.000 0.262 269 R C 1.375 177.738 176.300 0.105 0.000 0.943 269 R CA 0.367 56.513 56.100 0.076 0.000 1.081 269 R CB 0.105 30.472 30.300 0.111 0.000 1.166 269 R HN 0.177 nan 8.270 nan 0.000 0.534 270 A N 2.076 124.924 122.820 0.047 0.000 1.902 270 A HA -0.183 4.137 4.320 0.001 0.000 0.217 270 A C 1.990 179.576 177.584 0.003 0.000 1.181 270 A CA 1.509 53.557 52.037 0.019 0.000 0.623 270 A CB -0.106 18.897 19.000 0.004 0.000 0.818 270 A HN 0.320 nan 8.150 nan 0.000 0.443 271 E N -0.140 120.063 120.200 0.004 0.000 2.216 271 E HA -0.121 4.229 4.350 0.001 0.000 0.192 271 E C 1.791 178.382 176.600 -0.015 0.000 0.988 271 E CA 1.202 57.599 56.400 -0.005 0.000 0.834 271 E CB -0.508 29.189 29.700 -0.004 0.000 0.772 271 E HN 0.467 nan 8.360 nan 0.000 0.479 272 L N 0.367 121.579 121.223 -0.017 0.000 2.270 272 L HA 0.156 4.497 4.340 0.001 0.000 0.210 272 L C 2.498 179.321 176.870 -0.078 0.000 1.104 272 L CA 1.198 55.979 54.840 -0.098 0.000 0.804 272 L CB -0.327 41.667 42.059 -0.107 0.000 0.937 272 L HN 0.117 nan 8.230 nan 0.000 0.450 273 M N -0.870 118.740 119.600 0.017 0.000 2.160 273 M HA -0.196 4.285 4.480 0.001 0.000 0.264 273 M C 2.151 178.415 176.300 -0.060 0.000 1.073 273 M CA 1.752 57.020 55.300 -0.054 0.000 1.142 273 M CB -0.038 32.504 32.600 -0.097 0.000 1.358 273 M HN 0.479 nan 8.290 nan 0.000 0.422 274 Q N -0.931 118.818 119.800 -0.084 0.000 2.170 274 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 274 Q C 1.924 177.976 176.000 0.085 0.000 0.976 274 Q CA 2.212 57.987 55.803 -0.047 0.000 0.858 274 Q CB -0.794 27.918 28.738 -0.043 0.000 0.907 274 Q HN 0.451 nan 8.270 nan 0.000 0.433 275 S N -0.609 115.146 115.700 0.093 0.000 2.371 275 S HA -0.127 4.343 4.470 0.001 0.000 0.224 275 S C 1.374 176.147 174.600 0.288 0.000 1.029 275 S CA 0.790 59.074 58.200 0.139 0.000 0.978 275 S CB -0.526 62.719 63.200 0.075 0.000 0.833 275 S HN 0.700 nan 8.310 nan 0.000 0.466 276 W N 1.514 122.878 121.300 0.107 0.000 2.335 276 W HA -0.038 4.622 4.660 0.000 0.000 0.311 276 W C 1.576 178.262 176.519 0.278 0.000 1.213 276 W CA 0.918 58.429 57.345 0.276 0.000 1.274 276 W CB -1.165 28.449 29.460 0.256 0.000 1.148 276 W HN 0.361 nan 8.180 nan 0.000 0.498 277 F N 0.925 120.902 119.950 0.044 0.000 2.186 277 F HA -0.138 4.390 4.527 0.001 0.000 0.299 277 F C 2.399 178.167 175.800 -0.053 0.000 1.090 277 F CA 1.977 59.911 58.000 -0.110 0.000 1.307 277 F CB -1.093 37.866 39.000 -0.068 0.000 1.019 277 F HN -0.037 nan 8.300 nan 0.000 0.489 278 E N -0.110 120.213 120.200 0.206 0.000 2.077 278 E HA -0.206 4.145 4.350 0.001 0.000 0.193 278 E C 2.084 178.734 176.600 0.083 0.000 0.989 278 E CA 1.176 57.647 56.400 0.118 0.000 0.800 278 E CB -0.103 29.664 29.700 0.112 0.000 0.746 278 E HN 0.370 nan 8.360 nan 0.000 0.452 279 K N 0.193 120.671 120.400 0.130 0.000 2.228 279 K HA -0.022 4.298 4.320 0.001 0.000 0.202 279 K C 2.055 178.678 176.600 0.038 0.000 1.051 279 K CA 0.545 56.901 56.287 0.115 0.000 0.960 279 K CB 0.088 32.713 32.500 0.209 0.000 0.743 279 K HN 0.114 nan 8.250 nan 0.000 0.458 280 I N 0.962 121.507 120.570 -0.042 0.000 2.252 280 I HA -0.267 3.904 4.170 0.001 0.000 0.245 280 I C 2.095 178.102 176.117 -0.183 0.000 1.102 280 I CA 1.259 62.434 61.300 -0.208 0.000 1.385 280 I CB -0.144 37.536 38.000 -0.535 0.000 1.064 280 I HN 0.080 nan 8.210 nan 0.000 0.414 281 I N 0.462 120.946 120.570 -0.142 0.000 2.286 281 I HA -0.270 3.900 4.170 0.001 0.000 0.248 281 I C 2.519 178.600 176.117 -0.059 0.000 1.115 281 I CA 1.122 62.361 61.300 -0.103 0.000 1.392 281 I CB -0.260 37.705 38.000 -0.059 0.000 1.065 281 I HN 0.209 nan 8.210 nan 0.000 0.418 282 E N 1.437 121.618 120.200 -0.032 0.000 2.085 282 E HA -0.221 4.130 4.350 0.001 0.000 0.194 282 E C 1.795 178.380 176.600 -0.026 0.000 0.994 282 E CA 1.482 57.874 56.400 -0.014 0.000 0.801 282 E CB 0.097 29.802 29.700 0.009 0.000 0.743 282 E HN 0.155 nan 8.360 nan 0.000 0.453 283 K N -0.163 120.211 120.400 -0.042 0.000 2.404 283 K HA 0.150 4.470 4.320 0.001 0.000 0.194 283 K C 0.203 176.764 176.600 -0.065 0.000 1.023 283 K CA -0.083 56.176 56.287 -0.046 0.000 1.094 283 K CB 0.047 32.520 32.500 -0.045 0.000 0.841 283 K HN 0.228 nan 8.250 nan 0.000 0.523 284 L N 3.013 124.187 121.223 -0.081 0.000 2.485 284 L HA 0.050 4.390 4.340 0.001 0.000 0.275 284 L C -1.884 174.952 176.870 -0.057 0.000 1.207 284 L CA -1.560 53.227 54.840 -0.088 0.000 0.855 284 L CB -0.116 41.882 42.059 -0.101 0.000 1.114 284 L HN -0.102 nan 8.230 nan 0.000 0.485 285 P HA 0.128 nan 4.420 nan 0.000 0.268 285 P C -1.099 176.183 177.300 -0.030 0.000 1.205 285 P CA -0.199 62.880 63.100 -0.036 0.000 0.771 285 P CB 0.563 32.242 31.700 -0.034 0.000 0.858 286 K N 2.400 122.787 120.400 -0.021 0.000 2.397 286 K HA 0.251 4.571 4.320 0.001 0.000 0.253 286 K C -0.538 176.056 176.600 -0.011 0.000 0.932 286 K CA -0.699 55.578 56.287 -0.015 0.000 0.795 286 K CB 1.260 33.752 32.500 -0.012 0.000 1.159 286 K HN 0.350 nan 8.250 nan 0.000 0.424 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683