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 1mps_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.310 176.300 0.016 0.000 2.045 11 D CA 0.000 54.004 54.000 0.007 0.000 0.868 11 D CB 0.000 40.804 40.800 0.008 0.000 0.688 12 L N 0.349 121.582 121.223 0.017 0.000 2.042 12 L HA -0.072 4.268 4.340 0.000 0.000 0.210 12 L C 2.725 179.616 176.870 0.035 0.000 1.076 12 L CA 2.579 57.433 54.840 0.024 0.000 0.749 12 L CB -1.831 40.237 42.059 0.016 0.000 0.893 12 L HN 0.698 nan 8.230 nan 0.000 0.432 13 A N 0.419 123.258 122.820 0.031 0.000 1.858 13 A HA -0.202 4.119 4.320 0.000 0.000 0.216 13 A C 2.483 180.108 177.584 0.068 0.000 1.190 13 A CA 2.175 54.236 52.037 0.039 0.000 0.617 13 A CB -0.719 18.298 19.000 0.028 0.000 0.827 13 A HN 0.557 nan 8.150 nan 0.000 0.443 14 S N -0.329 115.410 115.700 0.065 0.000 2.419 14 S HA -0.126 4.344 4.470 0.000 0.000 0.233 14 S C 1.765 176.442 174.600 0.128 0.000 1.016 14 S CA 1.378 59.632 58.200 0.090 0.000 0.974 14 S CB -0.526 62.701 63.200 0.045 0.000 0.786 14 S HN 0.355 nan 8.310 nan 0.000 0.492 15 L N 2.009 123.291 121.223 0.098 0.000 2.027 15 L HA 0.191 4.531 4.340 0.000 0.000 0.206 15 L C 2.673 179.656 176.870 0.188 0.000 1.074 15 L CA 1.592 56.510 54.840 0.131 0.000 0.745 15 L CB -1.197 40.910 42.059 0.080 0.000 0.898 15 L HN 0.305 nan 8.230 nan 0.000 0.433 16 A N -0.531 122.370 122.820 0.134 0.000 1.877 16 A HA -0.242 4.078 4.320 0.000 0.000 0.216 16 A C 2.276 179.971 177.584 0.186 0.000 1.186 16 A CA 2.107 54.219 52.037 0.126 0.000 0.620 16 A CB -0.984 18.053 19.000 0.062 0.000 0.822 16 A HN 0.445 nan 8.150 nan 0.000 0.443 17 I N -1.964 118.726 120.570 0.199 0.000 2.315 17 I HA -0.187 3.983 4.170 0.000 0.000 0.248 17 I C 2.165 178.550 176.117 0.446 0.000 1.117 17 I CA 1.342 62.802 61.300 0.267 0.000 1.404 17 I CB -0.444 37.710 38.000 0.258 0.000 1.071 17 I HN 0.483 nan 8.210 nan 0.000 0.419 18 Y N 0.525 120.991 120.300 0.277 0.000 2.200 18 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 18 Y C 2.643 178.696 175.900 0.255 0.000 1.137 18 Y CA 1.917 60.182 58.100 0.276 0.000 1.163 18 Y CB -0.476 38.081 38.460 0.161 0.000 0.988 18 Y HN 0.167 nan 8.280 nan 0.000 0.518 19 S N 0.200 116.054 115.700 0.257 0.000 2.368 19 S HA -0.207 4.263 4.470 0.000 0.000 0.225 19 S C 1.799 176.469 174.600 0.116 0.000 1.030 19 S CA 1.378 59.660 58.200 0.136 0.000 0.999 19 S CB -0.929 62.358 63.200 0.146 0.000 0.844 19 S HN 0.573 nan 8.310 nan 0.000 0.459 20 F N 0.963 120.940 119.950 0.044 0.000 2.126 20 F HA -0.144 4.383 4.527 0.000 0.000 0.299 20 F C 1.799 177.615 175.800 0.027 0.000 1.096 20 F CA 1.325 59.323 58.000 -0.004 0.000 1.255 20 F CB -0.436 38.475 39.000 -0.148 0.000 0.997 20 F HN 0.222 nan 8.300 nan 0.000 0.479 21 W N 0.422 121.769 121.300 0.078 0.000 2.392 21 W HA -0.134 4.526 4.660 0.000 0.000 0.279 21 W C 2.273 178.696 176.519 -0.161 0.000 1.225 21 W CA 1.081 58.405 57.345 -0.035 0.000 1.233 21 W CB -0.310 29.154 29.460 0.007 0.000 1.122 21 W HN 0.028 nan 8.180 nan 0.000 0.561 22 I N -1.084 119.502 120.570 0.025 0.000 2.286 22 I HA -0.267 3.903 4.170 0.000 0.000 0.245 22 I C 2.293 178.373 176.117 -0.061 0.000 1.104 22 I CA 1.085 62.352 61.300 -0.054 0.000 1.397 22 I CB -0.813 37.123 38.000 -0.107 0.000 1.072 22 I HN -0.058 nan 8.210 nan 0.000 0.417 23 F N 1.753 121.567 119.950 -0.227 0.000 2.126 23 F HA -0.261 4.266 4.527 0.000 0.000 0.299 23 F C 2.156 177.781 175.800 -0.292 0.000 1.096 23 F CA 1.519 59.360 58.000 -0.265 0.000 1.255 23 F CB -0.341 38.450 39.000 -0.349 0.000 0.997 23 F HN -0.068 nan 8.300 nan 0.000 0.479 24 L N 1.069 121.925 121.223 -0.612 0.000 2.046 24 L HA -0.060 4.280 4.340 0.000 0.000 0.208 24 L C 2.580 179.265 176.870 -0.309 0.000 1.077 24 L CA 2.042 56.520 54.840 -0.604 0.000 0.747 24 L CB -1.502 40.299 42.059 -0.430 0.000 0.896 24 L HN 0.255 nan 8.230 nan 0.000 0.432 25 A N -0.856 121.881 122.820 -0.138 0.000 1.902 25 A HA -0.089 4.231 4.320 0.000 0.000 0.217 25 A C 2.343 179.901 177.584 -0.044 0.000 1.181 25 A CA 1.567 53.583 52.037 -0.034 0.000 0.623 25 A CB -1.488 17.507 19.000 -0.008 0.000 0.818 25 A HN 0.506 nan 8.150 nan 0.000 0.443 26 G N -0.369 108.354 108.800 -0.128 0.000 2.422 26 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 26 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 26 G C 1.489 176.363 174.900 -0.043 0.000 1.146 26 G CA 1.172 46.230 45.100 -0.070 0.000 0.769 26 G HN 0.468 nan 8.290 nan 0.000 0.547 27 L N 0.767 121.818 121.223 -0.287 0.000 2.005 27 L HA 0.100 4.440 4.340 0.000 0.000 0.207 27 L C 2.706 179.568 176.870 -0.014 0.000 1.072 27 L CA 1.374 56.072 54.840 -0.236 0.000 0.744 27 L CB -0.420 41.286 42.059 -0.589 0.000 0.895 27 L HN 0.238 nan 8.230 nan 0.000 0.433 28 I N -1.491 119.054 120.570 -0.042 0.000 2.264 28 I HA -0.357 3.813 4.170 0.000 0.000 0.248 28 I C 2.392 178.538 176.117 0.048 0.000 1.111 28 I CA 1.690 62.993 61.300 0.005 0.000 1.382 28 I CB -0.479 37.544 38.000 0.039 0.000 1.060 28 I HN 0.382 nan 8.210 nan 0.000 0.418 29 Y N 0.972 121.297 120.300 0.042 0.000 2.114 29 Y HA -0.380 4.170 4.550 0.000 0.000 0.284 29 Y C 2.658 178.585 175.900 0.044 0.000 1.143 29 Y CA 1.960 60.142 58.100 0.138 0.000 1.135 29 Y CB -0.843 37.710 38.460 0.155 0.000 0.980 29 Y HN 0.237 nan 8.280 nan 0.000 0.499 30 Y N 0.223 120.515 120.300 -0.013 0.000 2.165 30 Y HA -0.281 4.269 4.550 0.000 0.000 0.286 30 Y C 1.995 177.787 175.900 -0.180 0.000 1.155 30 Y CA 2.107 60.144 58.100 -0.106 0.000 1.164 30 Y CB -0.733 37.704 38.460 -0.037 0.000 0.978 30 Y HN 0.195 nan 8.280 nan 0.000 0.513 31 L N -0.061 120.959 121.223 -0.337 0.000 2.056 31 L HA -0.199 4.141 4.340 0.000 0.000 0.207 31 L C 2.613 179.218 176.870 -0.442 0.000 1.078 31 L CA 1.647 56.232 54.840 -0.426 0.000 0.749 31 L CB -0.608 41.345 42.059 -0.177 0.000 0.901 31 L HN 0.254 nan 8.230 nan 0.000 0.433 32 Q N 0.152 119.664 119.800 -0.480 0.000 2.079 32 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 32 Q C 2.213 177.837 176.000 -0.628 0.000 0.974 32 Q CA 2.535 57.956 55.803 -0.636 0.000 0.840 32 Q CB -0.428 27.656 28.738 -1.090 0.000 0.898 32 Q HN 0.574 nan 8.270 nan 0.000 0.430 33 T N -1.586 112.597 114.554 -0.617 0.000 2.788 33 T HA -0.115 4.235 4.350 0.000 0.000 0.268 33 T C 1.515 175.971 174.700 -0.406 0.000 1.044 33 T CA 1.256 63.063 62.100 -0.488 0.000 1.139 33 T CB -0.323 68.272 68.868 -0.455 0.000 0.867 33 T HN 0.205 nan 8.240 nan 0.000 0.454 34 E N 1.684 121.608 120.200 -0.459 0.000 2.204 34 E HA -0.019 4.331 4.350 0.000 0.000 0.195 34 E C 1.620 178.056 176.600 -0.274 0.000 0.990 34 E CA 0.578 56.752 56.400 -0.378 0.000 0.821 34 E CB -0.354 29.041 29.700 -0.509 0.000 0.750 34 E HN 0.610 nan 8.360 nan 0.000 0.477 35 N N -0.026 118.493 118.700 -0.302 0.000 2.362 35 N HA 0.084 4.824 4.740 0.000 0.000 0.204 35 N C 0.688 176.063 175.510 -0.225 0.000 1.166 35 N CA 0.144 53.062 53.050 -0.220 0.000 0.831 35 N CB 0.247 38.610 38.487 -0.207 0.000 1.008 35 N HN 0.182 nan 8.380 nan 0.000 0.472 36 M N -0.542 118.876 119.600 -0.302 0.000 2.496 36 M HA 0.200 4.680 4.480 0.000 0.000 0.330 36 M C 0.988 177.192 176.300 -0.160 0.000 1.133 36 M CA -0.052 54.998 55.300 -0.418 0.000 0.964 36 M CB 0.574 32.748 32.600 -0.709 0.000 1.401 36 M HN -0.100 nan 8.290 nan 0.000 0.520 37 R N 0.776 121.227 120.500 -0.082 0.000 2.323 37 R HA 0.095 4.435 4.340 0.000 0.000 0.198 37 R C -0.186 176.144 176.300 0.050 0.000 0.988 37 R CA 0.695 56.786 56.100 -0.014 0.000 1.041 37 R CB 0.197 30.492 30.300 -0.010 0.000 0.926 37 R HN 0.362 nan 8.270 nan 0.000 0.476 38 E N -0.991 119.263 120.200 0.090 0.000 2.331 38 E HA 0.262 4.612 4.350 0.000 0.000 0.275 38 E C -0.055 176.640 176.600 0.158 0.000 0.895 38 E CA -0.130 56.330 56.400 0.099 0.000 0.753 38 E CB 2.102 31.839 29.700 0.061 0.000 1.216 38 E HN 0.109 nan 8.360 nan 0.000 0.434 39 G N 1.503 110.350 108.800 0.080 0.000 2.253 39 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 39 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 39 G C -0.313 174.516 174.900 -0.118 0.000 0.998 39 G CA 0.332 45.420 45.100 -0.020 0.000 0.621 39 G HN 0.410 nan 8.290 nan 0.000 0.524 40 Y N 1.263 121.551 120.300 -0.020 0.000 2.419 40 Y HA 0.595 5.145 4.550 0.000 0.000 0.328 40 Y C -1.673 174.220 175.900 -0.011 0.000 1.162 40 Y CA -2.229 55.862 58.100 -0.015 0.000 1.174 40 Y CB 0.938 39.388 38.460 -0.016 0.000 1.228 40 Y HN -0.024 nan 8.280 nan 0.000 0.473 41 P HA 0.127 nan 4.420 nan 0.000 0.272 41 P C -0.792 176.482 177.300 -0.043 0.000 1.230 41 P CA -0.325 62.842 63.100 0.112 0.000 0.788 41 P CB 0.544 32.287 31.700 0.072 0.000 0.949 42 L N 1.531 122.712 121.223 -0.070 0.000 2.439 42 L HA 0.175 4.515 4.340 0.000 0.000 0.269 42 L C 0.959 177.784 176.870 -0.074 0.000 1.179 42 L CA 0.385 55.135 54.840 -0.151 0.000 0.828 42 L CB 0.021 42.017 42.059 -0.104 0.000 1.106 42 L HN 0.415 nan 8.230 nan 0.000 0.467 43 E N 1.546 121.695 120.200 -0.086 0.000 2.339 43 E HA 0.384 4.734 4.350 0.000 0.000 0.262 43 E C -1.031 175.542 176.600 -0.044 0.000 0.934 43 E CA -0.997 55.370 56.400 -0.055 0.000 0.802 43 E CB 1.525 31.187 29.700 -0.063 0.000 1.275 43 E HN 0.495 nan 8.360 nan 0.000 0.427 44 N N 0.962 119.644 118.700 -0.029 0.000 2.476 44 N HA 0.052 4.793 4.740 0.000 0.000 0.275 44 N C 0.444 175.939 175.510 -0.025 0.000 1.190 44 N CA -0.093 52.948 53.050 -0.015 0.000 0.977 44 N CB 0.735 39.220 38.487 -0.003 0.000 1.200 44 N HN 0.502 nan 8.380 nan 0.000 0.515 45 E N 0.089 120.285 120.200 -0.007 0.000 2.331 45 E HA -0.195 4.155 4.350 0.000 0.000 0.199 45 E C 0.358 176.927 176.600 -0.052 0.000 1.008 45 E CA 0.936 57.319 56.400 -0.029 0.000 0.843 45 E CB -0.030 29.706 29.700 0.060 0.000 0.761 45 E HN 0.540 nan 8.360 nan 0.000 0.507 46 D N -0.726 119.659 120.400 -0.025 0.000 2.349 46 D HA 0.001 4.641 4.640 0.000 0.000 0.215 46 D C 1.406 177.683 176.300 -0.038 0.000 1.016 46 D CA 0.842 54.826 54.000 -0.027 0.000 0.870 46 D CB 0.394 41.189 40.800 -0.008 0.000 0.917 46 D HN 0.210 nan 8.370 nan 0.000 0.524 47 G N 0.251 109.025 108.800 -0.044 0.000 2.195 47 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 47 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 47 G C 0.473 175.354 174.900 -0.032 0.000 0.990 47 G CA 0.304 45.377 45.100 -0.045 0.000 0.639 47 G HN 0.743 nan 8.290 nan 0.000 0.514 48 T N -0.146 114.395 114.554 -0.022 0.000 2.913 48 T HA 0.613 4.963 4.350 0.000 0.000 0.287 48 T C -2.415 172.277 174.700 -0.014 0.000 1.008 48 T CA -1.564 60.528 62.100 -0.014 0.000 1.067 48 T CB 2.059 70.922 68.868 -0.008 0.000 0.996 48 T HN 0.044 nan 8.240 nan 0.000 0.513 49 P HA 0.284 nan 4.420 nan 0.000 0.264 49 P C -0.463 176.837 177.300 -0.001 0.000 1.183 49 P CA -0.088 63.010 63.100 -0.003 0.000 0.763 49 P CB 0.149 31.852 31.700 0.005 0.000 0.807 50 A N 3.426 126.246 122.820 -0.001 0.000 2.351 50 A HA 0.490 4.810 4.320 0.000 0.000 0.257 50 A C 1.575 179.167 177.584 0.014 0.000 1.087 50 A CA 0.311 52.350 52.037 0.004 0.000 0.798 50 A CB 0.039 19.039 19.000 -0.000 0.000 1.033 50 A HN 0.561 nan 8.150 nan 0.000 0.488 51 A N 1.455 124.283 122.820 0.014 0.000 1.877 51 A HA -0.068 4.252 4.320 0.000 0.000 0.216 51 A C 1.206 178.803 177.584 0.021 0.000 1.186 51 A CA 1.757 53.803 52.037 0.016 0.000 0.620 51 A CB -0.494 18.514 19.000 0.013 0.000 0.822 51 A HN 0.805 nan 8.150 nan 0.000 0.443 52 N N 0.093 118.808 118.700 0.024 0.000 2.439 52 N HA 0.228 4.968 4.740 0.000 0.000 0.249 52 N C 0.342 175.882 175.510 0.050 0.000 1.003 52 N CA -0.196 52.873 53.050 0.032 0.000 0.942 52 N CB 1.006 39.509 38.487 0.028 0.000 1.115 52 N HN 0.215 nan 8.380 nan 0.000 0.505 53 Q N 2.063 121.901 119.800 0.063 0.000 2.396 53 Q HA 0.282 4.622 4.340 0.000 0.000 0.209 53 Q C 0.545 176.626 176.000 0.135 0.000 0.906 53 Q CA 0.364 56.231 55.803 0.106 0.000 0.927 53 Q CB 0.407 29.208 28.738 0.105 0.000 1.069 53 Q HN 0.845 nan 8.270 nan 0.000 0.523 54 G N 1.224 110.077 108.800 0.089 0.000 2.541 54 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 54 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 54 G C -2.323 172.582 174.900 0.009 0.000 1.286 54 G CA -0.531 44.621 45.100 0.086 0.000 0.894 54 G HN 0.012 nan 8.290 nan 0.000 0.575 55 P HA 0.241 nan 4.420 nan 0.000 0.231 55 P C 0.334 177.427 177.300 -0.345 0.000 1.168 55 P CA 0.572 63.500 63.100 -0.287 0.000 0.779 55 P CB 0.098 31.510 31.700 -0.479 0.000 0.844 56 F N 2.532 122.493 119.950 0.019 0.000 2.411 56 F HA 0.306 4.834 4.527 0.000 0.000 0.355 56 F C -1.545 174.211 175.800 -0.074 0.000 1.117 56 F CA -2.758 55.213 58.000 -0.048 0.000 1.139 56 F CB -0.044 38.849 39.000 -0.179 0.000 1.120 56 F HN -0.112 nan 8.300 nan 0.000 0.493 57 P HA 0.148 nan 4.420 nan 0.000 0.277 57 P C -0.566 176.725 177.300 -0.015 0.000 1.240 57 P CA -0.507 62.620 63.100 0.045 0.000 0.798 57 P CB 1.452 33.194 31.700 0.070 0.000 0.979 58 L N 4.664 125.876 121.223 -0.018 0.000 2.514 58 L HA 0.151 4.491 4.340 0.000 0.000 0.280 58 L C -1.617 175.219 176.870 -0.056 0.000 1.223 58 L CA -0.907 53.902 54.840 -0.051 0.000 0.864 58 L CB -0.894 41.161 42.059 -0.007 0.000 1.118 58 L HN 0.387 nan 8.230 nan 0.000 0.494 59 P HA 0.115 nan 4.420 nan 0.000 0.276 59 P C -1.125 176.149 177.300 -0.044 0.000 1.244 59 P CA -0.695 62.358 63.100 -0.078 0.000 0.801 59 P CB 0.578 32.206 31.700 -0.121 0.000 1.006 60 K N 2.167 122.549 120.400 -0.030 0.000 2.416 60 K HA 0.235 4.555 4.320 0.000 0.000 0.283 60 K C -2.034 174.543 176.600 -0.038 0.000 1.037 60 K CA -1.426 54.847 56.287 -0.022 0.000 0.995 60 K CB -0.934 31.560 32.500 -0.010 0.000 0.938 60 K HN 0.367 nan 8.250 nan 0.000 0.475 61 P HA -0.094 nan 4.420 nan 0.000 0.266 61 P C -0.348 176.904 177.300 -0.081 0.000 1.186 61 P CA 0.426 63.496 63.100 -0.050 0.000 0.767 61 P CB 0.335 32.015 31.700 -0.033 0.000 0.820 62 K N -0.054 120.271 120.400 -0.126 0.000 2.435 62 K HA 0.724 5.044 4.320 0.000 0.000 0.251 62 K C -1.293 175.148 176.600 -0.265 0.000 0.954 62 K CA -0.756 55.401 56.287 -0.216 0.000 0.820 62 K CB 1.546 33.862 32.500 -0.306 0.000 1.292 62 K HN 0.171 nan 8.250 nan 0.000 0.436 63 T N 2.324 116.704 114.554 -0.289 0.000 2.812 63 T HA 0.450 4.800 4.350 0.000 0.000 0.282 63 T C -1.196 173.342 174.700 -0.271 0.000 0.990 63 T CA -0.505 61.469 62.100 -0.210 0.000 0.960 63 T CB 0.237 69.052 68.868 -0.087 0.000 0.948 63 T HN 0.351 nan 8.240 nan 0.000 0.438 64 F N 2.361 122.308 119.950 -0.004 0.000 2.408 64 F HA 0.512 5.039 4.527 0.000 0.000 0.344 64 F C 0.573 176.368 175.800 -0.009 0.000 1.112 64 F CA -1.307 56.689 58.000 -0.007 0.000 1.096 64 F CB 0.781 39.777 39.000 -0.006 0.000 1.129 64 F HN 0.381 nan 8.300 nan 0.000 0.486 65 I N 5.427 126.103 120.570 0.176 0.000 2.291 65 I HA 0.167 4.337 4.170 0.000 0.000 0.292 65 I C -0.280 175.881 176.117 0.074 0.000 1.064 65 I CA -0.300 61.053 61.300 0.088 0.000 1.269 65 I CB 0.267 38.294 38.000 0.045 0.000 1.418 65 I HN 0.341 nan 8.210 nan 0.000 0.485 66 L N 8.539 129.797 121.223 0.058 0.000 2.461 66 L HA 0.253 4.593 4.340 0.000 0.000 0.272 66 L C -1.695 175.156 176.870 -0.033 0.000 1.197 66 L CA -1.484 53.367 54.840 0.018 0.000 0.836 66 L CB -0.100 41.977 42.059 0.030 0.000 1.105 66 L HN 0.376 nan 8.230 nan 0.000 0.477 67 P HA 0.107 nan 4.420 nan 0.000 0.276 67 P C -0.584 176.581 177.300 -0.225 0.000 1.261 67 P CA -0.293 62.638 63.100 -0.282 0.000 0.800 67 P CB 0.336 31.737 31.700 -0.499 0.000 1.066 68 H N -1.202 117.867 119.070 -0.003 0.000 2.820 68 H HA -0.141 4.415 4.556 0.000 0.000 0.295 68 H C 1.106 176.438 175.328 0.007 0.000 1.187 68 H CA 0.695 56.742 56.048 -0.001 0.000 1.144 68 H CB -2.347 27.413 29.762 -0.003 0.000 1.354 68 H HN 0.897 nan 8.280 nan 0.000 0.395 69 G N -0.123 108.717 108.800 0.067 0.000 2.187 69 G HA2 -0.460 3.500 3.960 0.000 0.000 0.261 69 G HA3 -0.460 3.500 3.960 0.000 0.000 0.261 69 G C 1.082 176.016 174.900 0.056 0.000 1.000 69 G CA 0.829 45.960 45.100 0.053 0.000 0.718 69 G HN 0.545 nan 8.290 nan 0.000 0.519 70 R N -0.012 120.528 120.500 0.065 0.000 2.285 70 R HA 0.403 4.744 4.340 0.000 0.000 0.213 70 R C 2.047 178.375 176.300 0.046 0.000 1.068 70 R CA 2.229 58.365 56.100 0.061 0.000 1.004 70 R CB -0.247 30.096 30.300 0.072 0.000 0.873 70 R HN 1.688 nan 8.270 nan 0.000 0.467 71 G N -2.165 106.659 108.800 0.040 0.000 2.395 71 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 71 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 71 G C -0.608 174.319 174.900 0.044 0.000 1.206 71 G CA -0.316 44.807 45.100 0.038 0.000 1.210 71 G HN 0.187 nan 8.290 nan 0.000 0.557 72 T N -0.493 114.092 114.554 0.051 0.000 2.868 72 T HA 0.661 5.011 4.350 0.000 0.000 0.306 72 T C -1.818 172.931 174.700 0.081 0.000 1.224 72 T CA 0.210 62.349 62.100 0.066 0.000 1.012 72 T CB 1.680 70.575 68.868 0.046 0.000 1.221 72 T HN 1.555 nan 8.240 nan 0.000 0.499 73 L N 1.909 123.205 121.223 0.121 0.000 2.464 73 L HA 0.775 5.116 4.340 0.000 0.000 0.266 73 L C -1.133 175.818 176.870 0.135 0.000 0.965 73 L CA 0.033 54.957 54.840 0.141 0.000 0.833 73 L CB 2.356 44.533 42.059 0.197 0.000 1.296 73 L HN 0.635 nan 8.230 nan 0.000 0.405 74 T N 4.697 119.300 114.554 0.083 0.000 2.840 74 T HA 0.704 5.054 4.350 0.000 0.000 0.287 74 T C -0.934 173.791 174.700 0.042 0.000 0.991 74 T CA -0.429 61.690 62.100 0.031 0.000 0.964 74 T CB 1.339 70.211 68.868 0.007 0.000 0.954 74 T HN 0.606 nan 8.240 nan 0.000 0.438 75 V N 1.920 121.850 119.914 0.027 0.000 2.789 75 V HA 0.818 4.938 4.120 0.000 0.000 0.311 75 V C -2.802 173.289 176.094 -0.005 0.000 1.073 75 V CA -3.031 59.292 62.300 0.038 0.000 0.921 75 V CB 1.980 33.862 31.823 0.098 0.000 1.009 75 V HN 0.547 nan 8.190 nan 0.000 0.426 76 P HA 0.575 nan 4.420 nan 0.000 0.274 76 P C -0.021 177.292 177.300 0.022 0.000 1.237 76 P CA 0.417 63.529 63.100 0.021 0.000 0.793 76 P CB 1.715 33.426 31.700 0.018 0.000 0.977 77 G N 0.356 109.175 108.800 0.030 0.000 2.663 77 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 77 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 77 G C -3.106 171.808 174.900 0.025 0.000 1.372 77 G CA -1.175 43.940 45.100 0.025 0.000 0.781 77 G HN 0.236 nan 8.290 nan 0.000 0.491 78 P HA 0.184 nan 4.420 nan 0.000 0.258 78 P C -0.622 176.686 177.300 0.013 0.000 1.187 78 P CA 0.454 63.563 63.100 0.015 0.000 0.767 78 P CB 0.476 32.183 31.700 0.012 0.000 0.770 79 E N 2.014 122.218 120.200 0.008 0.000 2.175 79 E HA 0.458 4.808 4.350 0.000 0.000 0.278 79 E C -0.249 176.344 176.600 -0.012 0.000 0.969 79 E CA -0.274 56.125 56.400 -0.000 0.000 0.796 79 E CB 1.627 31.325 29.700 -0.003 0.000 1.104 79 E HN 0.475 nan 8.360 nan 0.000 0.395 80 S N 1.637 117.327 115.700 -0.016 0.000 2.542 80 S HA 0.217 4.687 4.470 0.000 0.000 0.276 80 S C 0.420 174.999 174.600 -0.036 0.000 1.148 80 S CA -0.801 57.383 58.200 -0.027 0.000 0.886 80 S CB 1.493 64.682 63.200 -0.017 0.000 1.109 80 S HN 0.271 nan 8.310 nan 0.000 0.458 81 E N 1.311 121.476 120.200 -0.059 0.000 2.204 81 E HA -0.079 4.271 4.350 0.000 0.000 0.195 81 E C -0.243 176.312 176.600 -0.076 0.000 0.990 81 E CA 0.997 57.345 56.400 -0.087 0.000 0.821 81 E CB -0.469 29.155 29.700 -0.126 0.000 0.750 81 E HN 0.826 nan 8.360 nan 0.000 0.477 82 D N 0.448 120.822 120.400 -0.044 0.000 2.772 82 D HA -0.208 4.432 4.640 0.000 0.000 0.233 82 D C -0.062 176.231 176.300 -0.011 0.000 1.143 82 D CA 1.223 55.216 54.000 -0.012 0.000 0.700 82 D CB -1.134 39.675 40.800 0.016 0.000 1.076 82 D HN 0.434 nan 8.370 nan 0.000 0.430 83 R N -2.598 117.868 120.500 -0.056 0.000 2.753 83 R HA 0.623 4.963 4.340 0.000 0.000 0.272 83 R C -3.358 172.889 176.300 -0.088 0.000 1.034 83 R CA -1.344 54.718 56.100 -0.063 0.000 0.869 83 R CB 0.357 30.543 30.300 -0.190 0.000 1.264 83 R HN -0.252 nan 8.270 nan 0.000 0.481 84 P HA 0.381 nan 4.420 nan 0.000 0.279 84 P C -0.799 176.446 177.300 -0.093 0.000 1.252 84 P CA -0.711 62.356 63.100 -0.055 0.000 0.811 84 P CB 0.606 32.296 31.700 -0.016 0.000 1.035 85 I N 1.367 121.885 120.570 -0.086 0.000 2.420 85 I HA 0.278 4.448 4.170 0.000 0.000 0.282 85 I C 0.187 176.267 176.117 -0.060 0.000 1.019 85 I CA -1.097 60.144 61.300 -0.099 0.000 1.130 85 I CB 0.846 38.776 38.000 -0.117 0.000 1.262 85 I HN 0.374 nan 8.210 nan 0.000 0.454 86 A N 8.550 131.343 122.820 -0.046 0.000 3.026 86 A HA 0.557 4.877 4.320 0.000 0.000 0.272 86 A C -0.056 177.518 177.584 -0.017 0.000 1.782 86 A CA 0.115 52.137 52.037 -0.025 0.000 1.451 86 A CB -0.459 18.531 19.000 -0.017 0.000 1.081 86 A HN 0.672 nan 8.150 nan 0.000 0.611 87 L N 0.457 121.674 121.223 -0.011 0.000 2.393 87 L HA 0.838 5.178 4.340 0.000 0.000 0.260 87 L C 0.005 176.899 176.870 0.041 0.000 1.002 87 L CA -0.687 54.166 54.840 0.022 0.000 0.818 87 L CB 2.377 44.448 42.059 0.020 0.000 1.369 87 L HN 0.452 nan 8.230 nan 0.000 0.412 88 A N 1.651 124.518 122.820 0.079 0.000 2.475 88 A HA 0.684 5.004 4.320 0.000 0.000 0.301 88 A C -0.862 176.800 177.584 0.130 0.000 1.059 88 A CA -0.649 51.437 52.037 0.082 0.000 0.710 88 A CB 1.803 20.828 19.000 0.041 0.000 1.288 88 A HN 0.752 nan 8.150 nan 0.000 0.408 89 R N 0.083 120.668 120.500 0.142 0.000 2.734 89 R HA 0.305 4.645 4.340 0.000 0.000 0.266 89 R C 0.974 177.270 176.300 -0.006 0.000 1.044 89 R CA 1.081 57.241 56.100 0.101 0.000 1.128 89 R CB 0.437 30.795 30.300 0.096 0.000 1.010 89 R HN 0.872 nan 8.270 nan 0.000 0.461 90 T N -1.674 112.835 114.554 -0.075 0.000 3.043 90 T HA 0.440 4.790 4.350 0.000 0.000 0.272 90 T C -0.097 174.524 174.700 -0.133 0.000 0.990 90 T CA -0.085 61.969 62.100 -0.076 0.000 0.897 90 T CB 0.779 69.613 68.868 -0.057 0.000 1.111 90 T HN 0.526 nan 8.240 nan 0.000 0.529 91 A N 0.961 123.687 122.820 -0.158 0.000 2.572 91 A HA 0.680 5.000 4.320 0.000 0.000 0.295 91 A C 0.653 178.144 177.584 -0.155 0.000 1.072 91 A CA -0.297 51.581 52.037 -0.265 0.000 0.691 91 A CB 1.266 19.896 19.000 -0.617 0.000 1.291 91 A HN 0.681 nan 8.150 nan 0.000 0.404 92 V N -0.681 119.140 119.914 -0.155 0.000 3.510 92 V HA 0.268 4.388 4.120 0.000 0.000 0.270 92 V C 0.375 176.443 176.094 -0.043 0.000 1.201 92 V CA 1.117 63.370 62.300 -0.078 0.000 1.166 92 V CB -1.545 30.235 31.823 -0.072 0.000 0.825 92 V HN 0.928 nan 8.190 nan 0.000 0.484 93 S N 0.317 115.991 115.700 -0.044 0.000 2.570 93 S HA 0.621 5.091 4.470 0.000 0.000 0.286 93 S C -0.508 174.188 174.600 0.159 0.000 1.099 93 S CA -0.763 57.466 58.200 0.049 0.000 0.913 93 S CB 1.880 65.113 63.200 0.056 0.000 1.085 93 S HN 0.707 nan 8.310 nan 0.000 0.480 94 E N 0.113 120.406 120.200 0.156 0.000 2.392 94 E HA 0.522 4.872 4.350 0.000 0.000 0.259 94 E C 0.909 177.627 176.600 0.198 0.000 1.108 94 E CA -0.339 56.164 56.400 0.172 0.000 0.916 94 E CB -0.041 29.724 29.700 0.108 0.000 0.989 94 E HN 1.294 nan 8.360 nan 0.000 0.432 95 G N 0.848 109.716 108.800 0.115 0.000 2.163 95 G HA2 -0.214 3.746 3.960 0.000 0.000 0.213 95 G HA3 -0.214 3.746 3.960 0.000 0.000 0.213 95 G C -0.436 174.275 174.900 -0.315 0.000 0.991 95 G CA -0.136 44.918 45.100 -0.078 0.000 0.653 95 G HN 0.371 nan 8.290 nan 0.000 0.518 96 F N 1.788 121.688 119.950 -0.085 0.000 2.523 96 F HA 0.669 5.197 4.527 0.000 0.000 0.329 96 F C -1.487 174.140 175.800 -0.288 0.000 1.061 96 F CA -2.265 55.647 58.000 -0.146 0.000 0.967 96 F CB 1.548 40.465 39.000 -0.140 0.000 1.218 96 F HN -0.139 nan 8.300 nan 0.000 0.480 97 P HA 0.095 nan 4.420 nan 0.000 0.272 97 P C -1.398 175.703 177.300 -0.332 0.000 1.223 97 P CA -0.064 62.962 63.100 -0.123 0.000 0.784 97 P CB 0.497 32.193 31.700 -0.007 0.000 0.923 98 H N -0.333 118.769 119.070 0.052 0.000 2.551 98 H HA 0.530 5.086 4.556 0.000 0.000 0.321 98 H C 0.183 175.530 175.328 0.033 0.000 1.028 98 H CA -0.541 55.529 56.048 0.038 0.000 1.215 98 H CB 0.959 30.733 29.762 0.020 0.000 1.414 98 H HN 0.482 nan 8.280 nan 0.000 0.480 99 A N 5.201 128.071 122.820 0.084 0.000 2.388 99 A HA 0.328 4.649 4.320 0.000 0.000 0.257 99 A C -2.205 175.412 177.584 0.056 0.000 1.095 99 A CA -1.499 50.576 52.037 0.063 0.000 0.791 99 A CB -0.063 18.959 19.000 0.036 0.000 1.029 99 A HN 0.511 nan 8.150 nan 0.000 0.489 100 P HA 0.083 nan 4.420 nan 0.000 0.276 100 P C 0.783 178.078 177.300 -0.007 0.000 1.230 100 P CA 0.180 63.279 63.100 -0.001 0.000 0.776 100 P CB 0.898 32.568 31.700 -0.050 0.000 0.888 101 T N 0.164 114.714 114.554 -0.008 0.000 3.023 101 T HA 0.131 4.481 4.350 0.000 0.000 0.266 101 T C 1.186 175.877 174.700 -0.015 0.000 1.093 101 T CA 1.035 63.131 62.100 -0.006 0.000 1.129 101 T CB -0.271 68.596 68.868 -0.002 0.000 0.899 101 T HN 0.471 nan 8.240 nan 0.000 0.491 102 G N 0.243 109.027 108.800 -0.027 0.000 3.392 102 G HA2 0.384 4.344 3.960 0.000 0.000 0.185 102 G HA3 0.384 4.344 3.960 0.000 0.000 0.185 102 G C -1.418 173.447 174.900 -0.059 0.000 1.206 102 G CA -0.331 44.751 45.100 -0.031 0.000 0.776 102 G HN 0.257 nan 8.290 nan 0.000 0.697 103 D N 1.440 121.804 120.400 -0.061 0.000 2.359 103 D HA 0.296 4.936 4.640 0.000 0.000 0.230 103 D C -1.214 174.995 176.300 -0.151 0.000 1.118 103 D CA -1.815 52.125 54.000 -0.101 0.000 0.844 103 D CB 2.166 42.935 40.800 -0.051 0.000 1.059 103 D HN -0.077 nan 8.370 nan 0.000 0.493 104 P HA -0.169 nan 4.420 nan 0.000 0.218 104 P C 1.714 178.843 177.300 -0.286 0.000 1.148 104 P CA 0.862 63.722 63.100 -0.400 0.000 0.822 104 P CB 0.356 31.504 31.700 -0.920 0.000 0.784 105 M N 0.065 119.489 119.600 -0.295 0.000 2.077 105 M HA -0.104 4.377 4.480 0.000 0.000 0.261 105 M C 2.119 178.477 176.300 0.098 0.000 1.070 105 M CA 1.839 57.056 55.300 -0.138 0.000 1.125 105 M CB -1.220 31.265 32.600 -0.193 0.000 1.339 105 M HN 0.015 nan 8.290 nan 0.000 0.409 106 K N 0.000 120.455 120.400 0.091 0.000 2.062 106 K HA -0.121 4.199 4.320 0.000 0.000 0.205 106 K C 1.419 178.103 176.600 0.139 0.000 1.051 106 K CA 1.057 57.425 56.287 0.136 0.000 0.941 106 K CB -0.132 32.414 32.500 0.077 0.000 0.719 106 K HN 0.273 nan 8.250 nan 0.000 0.440 107 D N -0.015 120.435 120.400 0.083 0.000 2.347 107 D HA -0.011 4.629 4.640 0.000 0.000 0.215 107 D C 0.674 177.062 176.300 0.146 0.000 0.976 107 D CA 0.791 54.846 54.000 0.093 0.000 0.884 107 D CB 0.090 40.899 40.800 0.017 0.000 0.915 107 D HN 0.377 nan 8.370 nan 0.000 0.526 108 G N 1.084 109.997 108.800 0.189 0.000 2.333 108 G HA2 -0.167 3.793 3.960 0.000 0.000 0.296 108 G HA3 -0.167 3.793 3.960 0.000 0.000 0.296 108 G C 0.296 175.204 174.900 0.013 0.000 1.059 108 G CA 0.539 45.782 45.100 0.240 0.000 1.050 108 G HN 0.407 nan 8.290 nan 0.000 0.508 109 V N -2.333 117.588 119.914 0.012 0.000 3.074 109 V HA 1.025 5.145 4.120 0.000 0.000 0.314 109 V C 1.373 177.514 176.094 0.079 0.000 1.117 109 V CA 0.189 62.484 62.300 -0.009 0.000 1.014 109 V CB 1.426 33.233 31.823 -0.026 0.000 1.057 109 V HN 2.375 nan 8.190 nan 0.000 0.438 110 G N 2.297 111.144 108.800 0.078 0.000 2.547 110 G HA2 -0.182 3.778 3.960 0.000 0.000 0.271 110 G HA3 -0.182 3.778 3.960 0.000 0.000 0.271 110 G C -1.224 173.741 174.900 0.108 0.000 1.209 110 G CA 0.214 45.393 45.100 0.130 0.000 0.959 110 G HN 0.995 nan 8.290 nan 0.000 0.563 111 P HA 0.225 nan 4.420 nan 0.000 0.239 111 P C 0.879 178.234 177.300 0.091 0.000 1.184 111 P CA 1.791 64.916 63.100 0.042 0.000 0.760 111 P CB -0.066 31.594 31.700 -0.067 0.000 0.884 112 A N -0.846 122.074 122.820 0.166 0.000 2.390 112 A HA 0.262 4.582 4.320 0.000 0.000 0.232 112 A C 0.983 178.677 177.584 0.184 0.000 1.233 112 A CA -0.054 52.078 52.037 0.157 0.000 0.907 112 A CB -0.280 18.808 19.000 0.146 0.000 0.967 112 A HN 0.082 nan 8.150 nan 0.000 0.512 113 S N 1.703 117.471 115.700 0.114 0.000 2.568 113 S HA 0.303 4.773 4.470 0.000 0.000 0.282 113 S C -0.184 174.507 174.600 0.153 0.000 1.338 113 S CA 0.067 58.293 58.200 0.042 0.000 1.045 113 S CB 0.077 63.255 63.200 -0.036 0.000 0.873 113 S HN 0.643 nan 8.310 nan 0.000 0.516 114 W N 0.051 121.366 121.300 0.025 0.000 2.962 114 W HA 0.732 5.392 4.660 0.000 0.000 0.341 114 W C -1.882 174.644 176.519 0.012 0.000 1.155 114 W CA -1.126 56.232 57.345 0.022 0.000 1.165 114 W CB 0.377 29.852 29.460 0.026 0.000 1.435 114 W HN 0.254 nan 8.180 nan 0.000 0.546 115 V N 2.182 122.278 119.914 0.303 0.000 2.513 115 V HA 0.463 4.583 4.120 0.000 0.000 0.299 115 V C 0.611 176.906 176.094 0.334 0.000 1.035 115 V CA -0.804 61.585 62.300 0.148 0.000 0.889 115 V CB 1.350 33.221 31.823 0.080 0.000 0.988 115 V HN 0.721 nan 8.190 nan 0.000 0.440 116 A N 5.216 128.173 122.820 0.229 0.000 3.052 116 A HA 0.262 4.582 4.320 0.000 0.000 0.266 116 A C 0.673 178.358 177.584 0.168 0.000 1.855 116 A CA 0.081 52.298 52.037 0.300 0.000 1.473 116 A CB -0.761 18.360 19.000 0.202 0.000 1.038 116 A HN 0.814 nan 8.150 nan 0.000 0.619 117 R N 0.451 121.047 120.500 0.159 0.000 2.637 117 R HA 0.295 4.636 4.340 0.000 0.000 0.269 117 R C 0.362 176.706 176.300 0.075 0.000 1.089 117 R CA -0.445 55.712 56.100 0.095 0.000 1.177 117 R CB 0.534 30.884 30.300 0.084 0.000 1.091 117 R HN 0.663 nan 8.270 nan 0.000 0.540 118 R N 0.902 121.435 120.500 0.053 0.000 2.638 118 R HA -0.107 4.233 4.340 0.000 0.000 0.268 118 R C -0.105 176.213 176.300 0.031 0.000 1.006 118 R CA 0.304 56.429 56.100 0.042 0.000 1.088 118 R CB 0.216 30.538 30.300 0.037 0.000 0.950 118 R HN 0.492 nan 8.270 nan 0.000 0.419 119 D N 3.875 124.288 120.400 0.022 0.000 3.085 119 D HA 0.171 4.811 4.640 0.000 0.000 0.243 119 D C -0.820 175.483 176.300 0.005 0.000 1.232 119 D CA 0.159 54.162 54.000 0.004 0.000 0.913 119 D CB -0.293 40.505 40.800 -0.003 0.000 1.108 119 D HN 0.260 nan 8.370 nan 0.000 0.468 120 L N 1.046 122.276 121.223 0.013 0.000 2.434 120 L HA 0.506 4.846 4.340 0.000 0.000 0.260 120 L C -2.366 174.517 176.870 0.021 0.000 0.983 120 L CA -2.046 52.804 54.840 0.016 0.000 0.820 120 L CB 3.002 45.075 42.059 0.024 0.000 1.361 120 L HN -0.091 nan 8.230 nan 0.000 0.410 121 P HA 0.093 nan 4.420 nan 0.000 0.277 121 P C -1.062 176.261 177.300 0.039 0.000 1.240 121 P CA -0.380 62.741 63.100 0.035 0.000 0.798 121 P CB 1.076 32.800 31.700 0.040 0.000 0.979 122 E N 1.796 122.026 120.200 0.050 0.000 2.360 122 E HA 0.190 4.540 4.350 0.000 0.000 0.269 122 E C -0.621 176.005 176.600 0.043 0.000 1.022 122 E CA -0.328 56.102 56.400 0.051 0.000 0.887 122 E CB 0.189 29.923 29.700 0.057 0.000 0.990 122 E HN 0.352 nan 8.360 nan 0.000 0.426 123 L N 3.647 124.891 121.223 0.036 0.000 2.334 123 L HA 0.320 4.660 4.340 0.000 0.000 0.275 123 L C 0.256 177.145 176.870 0.033 0.000 1.036 123 L CA -1.175 53.654 54.840 -0.018 0.000 0.807 123 L CB 1.233 43.184 42.059 -0.182 0.000 1.231 123 L HN 0.688 nan 8.230 nan 0.000 0.438 124 D N 0.866 121.280 120.400 0.023 0.000 2.440 124 D HA 0.103 4.743 4.640 0.000 0.000 0.269 124 D C 1.279 177.631 176.300 0.086 0.000 1.249 124 D CA -0.129 53.914 54.000 0.071 0.000 1.055 124 D CB 0.426 41.294 40.800 0.113 0.000 1.104 124 D HN 0.548 nan 8.370 nan 0.000 0.561 125 G N -1.646 107.175 108.800 0.034 0.000 2.450 125 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 125 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 125 G C 1.038 175.886 174.900 -0.087 0.000 1.130 125 G CA 0.897 45.964 45.100 -0.056 0.000 0.760 125 G HN 0.642 nan 8.290 nan 0.000 0.557 126 H N -0.713 118.353 119.070 -0.006 0.000 2.539 126 H HA 0.355 4.911 4.556 0.000 0.000 0.267 126 H C 2.064 177.178 175.328 -0.357 0.000 0.982 126 H CA 0.461 56.417 56.048 -0.153 0.000 1.146 126 H CB 0.497 30.111 29.762 -0.248 0.000 1.382 126 H HN 0.421 nan 8.280 nan 0.000 0.577 127 G N -0.109 108.479 108.800 -0.354 0.000 2.194 127 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 127 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 127 G C -0.052 174.638 174.900 -0.350 0.000 0.987 127 G CA -0.179 44.511 45.100 -0.684 0.000 0.635 127 G HN 0.390 nan 8.290 nan 0.000 0.520 128 H N 0.728 119.742 119.070 -0.094 0.000 2.546 128 H HA 0.407 4.963 4.556 0.000 0.000 0.365 128 H C 0.682 175.977 175.328 -0.054 0.000 1.220 128 H CA -0.690 55.325 56.048 -0.056 0.000 1.386 128 H CB 0.289 30.043 29.762 -0.014 0.000 1.510 128 H HN 0.139 nan 8.280 nan 0.000 0.591 129 N N 1.489 120.248 118.700 0.098 0.000 2.447 129 N HA -0.073 4.667 4.740 0.000 0.000 0.263 129 N C 1.381 176.920 175.510 0.048 0.000 1.226 129 N CA 0.163 53.240 53.050 0.045 0.000 0.906 129 N CB 0.914 39.412 38.487 0.020 0.000 1.060 129 N HN 0.556 nan 8.380 nan 0.000 0.468 130 K N 2.434 122.865 120.400 0.051 0.000 2.025 130 K HA 0.024 4.344 4.320 0.000 0.000 0.207 130 K C 0.091 176.713 176.600 0.038 0.000 1.049 130 K CA 0.948 57.266 56.287 0.052 0.000 0.933 130 K CB 0.172 32.708 32.500 0.061 0.000 0.714 130 K HN 0.526 nan 8.250 nan 0.000 0.438 131 I N 1.792 122.406 120.570 0.073 0.000 2.377 131 I HA 0.238 4.408 4.170 0.000 0.000 0.293 131 I C -0.648 175.513 176.117 0.073 0.000 0.987 131 I CA -0.655 60.713 61.300 0.114 0.000 1.185 131 I CB 1.848 39.999 38.000 0.252 0.000 1.341 131 I HN -0.018 nan 8.210 nan 0.000 0.455 132 K N 5.887 126.253 120.400 -0.058 0.000 2.512 132 K HA 0.527 4.847 4.320 0.000 0.000 0.263 132 K C -2.798 173.471 176.600 -0.552 0.000 0.966 132 K CA -1.823 54.283 56.287 -0.302 0.000 0.851 132 K CB 2.466 34.795 32.500 -0.284 0.000 1.395 132 K HN 0.164 nan 8.250 nan 0.000 0.440 133 P HA 0.113 nan 4.420 nan 0.000 0.271 133 P C 0.274 177.273 177.300 -0.502 0.000 1.218 133 P CA -0.164 62.228 63.100 -1.180 0.000 0.780 133 P CB 0.569 31.546 31.700 -1.206 0.000 0.901 134 M N 3.286 122.712 119.600 -0.289 0.000 2.202 134 M HA -0.210 4.270 4.480 0.000 0.000 0.262 134 M C 1.642 177.882 176.300 -0.100 0.000 1.063 134 M CA 1.778 56.996 55.300 -0.137 0.000 1.097 134 M CB -0.271 32.317 32.600 -0.019 0.000 1.382 134 M HN 0.251 nan 8.290 nan 0.000 0.413 135 K N -0.610 119.712 120.400 -0.130 0.000 2.519 135 K HA -0.048 4.272 4.320 0.000 0.000 0.196 135 K C 1.088 177.626 176.600 -0.104 0.000 1.041 135 K CA 1.292 57.525 56.287 -0.090 0.000 0.954 135 K CB -0.134 32.315 32.500 -0.085 0.000 0.774 135 K HN 0.358 nan 8.250 nan 0.000 0.480 136 A N 0.642 123.368 122.820 -0.156 0.000 2.324 136 A HA 0.428 4.748 4.320 0.000 0.000 0.220 136 A C 0.952 178.471 177.584 -0.108 0.000 1.209 136 A CA 0.068 52.019 52.037 -0.142 0.000 0.918 136 A CB 0.453 19.332 19.000 -0.201 0.000 0.959 136 A HN 0.314 nan 8.150 nan 0.000 0.507 137 A N 1.176 123.935 122.820 -0.101 0.000 2.650 137 A HA 0.635 4.955 4.320 0.000 0.000 0.320 137 A C 0.706 178.390 177.584 0.167 0.000 1.466 137 A CA 0.199 52.219 52.037 -0.028 0.000 1.099 137 A CB -0.977 17.880 19.000 -0.239 0.000 1.136 137 A HN 1.118 nan 8.150 nan 0.000 0.532 138 A N 1.618 124.510 122.820 0.120 0.000 2.546 138 A HA 0.462 4.782 4.320 0.000 0.000 0.243 138 A C 1.661 179.346 177.584 0.169 0.000 1.063 138 A CA 0.866 52.970 52.037 0.111 0.000 0.757 138 A CB -0.377 18.651 19.000 0.046 0.000 0.991 138 A HN 2.529 nan 8.150 nan 0.000 0.503 139 G N 1.329 110.196 108.800 0.112 0.000 2.268 139 G HA2 -0.236 3.724 3.960 0.000 0.000 0.240 139 G HA3 -0.236 3.724 3.960 0.000 0.000 0.240 139 G C 0.107 175.044 174.900 0.062 0.000 1.010 139 G CA 0.271 45.395 45.100 0.039 0.000 0.618 139 G HN 0.715 nan 8.290 nan 0.000 0.516 140 F N 3.705 123.714 119.950 0.098 0.000 2.429 140 F HA 0.644 5.171 4.527 0.000 0.000 0.348 140 F C 1.199 177.081 175.800 0.137 0.000 1.109 140 F CA 0.609 58.651 58.000 0.069 0.000 1.232 140 F CB 0.763 39.761 39.000 -0.003 0.000 1.157 140 F HN 0.482 nan 8.300 nan 0.000 0.564 141 H N -0.594 118.558 119.070 0.136 0.000 3.014 141 H HA 0.381 4.937 4.556 0.000 0.000 0.337 141 H C -1.615 173.763 175.328 0.082 0.000 1.320 141 H CA -1.194 54.905 56.048 0.085 0.000 1.128 141 H CB 0.363 30.144 29.762 0.032 0.000 1.862 141 H HN 0.267 nan 8.280 nan 0.000 0.536 142 V N 2.651 122.616 119.914 0.086 0.000 2.446 142 V HA 0.017 4.137 4.120 0.000 0.000 0.276 142 V C 1.351 177.471 176.094 0.044 0.000 1.030 142 V CA 0.893 63.213 62.300 0.034 0.000 1.033 142 V CB 0.711 32.577 31.823 0.071 0.000 0.993 142 V HN 0.886 nan 8.190 nan 0.000 0.477 143 S N 3.060 118.731 115.700 -0.049 0.000 2.517 143 S HA 0.597 5.067 4.470 0.000 0.000 0.214 143 S C 0.503 175.121 174.600 0.030 0.000 0.991 143 S CA 0.293 58.495 58.200 0.003 0.000 0.906 143 S CB 0.502 63.651 63.200 -0.084 0.000 0.789 143 S HN 1.190 nan 8.310 nan 0.000 0.513 144 A N -0.235 122.598 122.820 0.022 0.000 2.599 144 A HA 0.737 5.057 4.320 0.000 0.000 0.294 144 A C 0.197 177.795 177.584 0.025 0.000 1.055 144 A CA -0.206 51.845 52.037 0.024 0.000 0.683 144 A CB 0.479 19.489 19.000 0.017 0.000 1.278 144 A HN 1.696 nan 8.150 nan 0.000 0.412 145 G N 0.235 109.050 108.800 0.025 0.000 2.757 145 G HA2 0.324 4.284 3.960 0.000 0.000 0.638 145 G HA3 0.324 4.284 3.960 0.000 0.000 0.638 145 G C -0.416 174.502 174.900 0.030 0.000 1.344 145 G CA -0.002 45.114 45.100 0.025 0.000 0.855 145 G HN 1.759 nan 8.290 nan 0.000 0.537 146 K N 0.180 120.598 120.400 0.030 0.000 2.339 146 K HA 0.430 4.750 4.320 0.000 0.000 0.286 146 K C 0.552 177.175 176.600 0.039 0.000 1.050 146 K CA -0.057 56.250 56.287 0.033 0.000 0.956 146 K CB 0.438 32.957 32.500 0.031 0.000 0.990 146 K HN 0.783 nan 8.250 nan 0.000 0.475 147 N N 5.797 124.523 118.700 0.043 0.000 2.452 147 N HA 0.096 4.836 4.740 0.000 0.000 0.266 147 N C -1.703 173.837 175.510 0.049 0.000 1.175 147 N CA -1.328 51.752 53.050 0.050 0.000 0.945 147 N CB 0.886 39.405 38.487 0.052 0.000 1.063 147 N HN 0.448 nan 8.380 nan 0.000 0.472 148 P HA -0.020 nan 4.420 nan 0.000 0.224 148 P C 0.102 177.436 177.300 0.058 0.000 1.157 148 P CA 0.502 63.636 63.100 0.057 0.000 0.799 148 P CB 0.210 31.950 31.700 0.066 0.000 0.809 149 I N 0.864 121.471 120.570 0.061 0.000 2.872 149 I HA 0.032 4.202 4.170 0.000 0.000 0.287 149 I C 1.628 177.772 176.117 0.046 0.000 1.197 149 I CA 1.477 62.812 61.300 0.059 0.000 1.390 149 I CB -0.715 37.321 38.000 0.060 0.000 1.400 149 I HN 0.219 nan 8.210 nan 0.000 0.544 150 G N 5.157 113.981 108.800 0.041 0.000 2.316 150 G HA2 -0.184 3.776 3.960 0.000 0.000 0.203 150 G HA3 -0.184 3.776 3.960 0.000 0.000 0.203 150 G C 0.168 175.084 174.900 0.026 0.000 0.999 150 G CA -0.713 44.405 45.100 0.031 0.000 0.649 150 G HN 0.416 nan 8.290 nan 0.000 0.489 151 L N 3.412 124.654 121.223 0.032 0.000 2.426 151 L HA 0.388 4.728 4.340 0.000 0.000 0.271 151 L C -1.447 175.435 176.870 0.020 0.000 1.169 151 L CA -1.735 53.121 54.840 0.028 0.000 0.836 151 L CB 0.587 42.668 42.059 0.037 0.000 1.112 151 L HN 0.073 nan 8.230 nan 0.000 0.465 152 P HA 0.143 nan 4.420 nan 0.000 0.277 152 P C -0.888 176.402 177.300 -0.016 0.000 1.240 152 P CA -0.331 62.762 63.100 -0.012 0.000 0.798 152 P CB 1.526 33.217 31.700 -0.016 0.000 0.979 153 V N 3.487 123.365 119.914 -0.059 0.000 2.398 153 V HA 0.411 4.532 4.120 0.000 0.000 0.286 153 V C 0.738 176.733 176.094 -0.164 0.000 1.026 153 V CA -0.497 61.758 62.300 -0.075 0.000 0.868 153 V CB 1.039 32.822 31.823 -0.067 0.000 0.982 153 V HN 0.543 nan 8.190 nan 0.000 0.443 154 R N 2.625 123.065 120.500 -0.100 0.000 2.562 154 R HA 0.695 5.035 4.340 0.000 0.000 0.298 154 R C 0.159 176.344 176.300 -0.191 0.000 0.961 154 R CA -0.309 55.718 56.100 -0.121 0.000 0.881 154 R CB 1.845 32.156 30.300 0.018 0.000 1.159 154 R HN 0.883 nan 8.270 nan 0.000 0.450 155 G N 0.581 109.312 108.800 -0.115 0.000 2.511 155 G HA2 0.172 4.132 3.960 0.000 0.000 0.316 155 G HA3 0.172 4.132 3.960 0.000 0.000 0.316 155 G C 1.010 175.860 174.900 -0.083 0.000 1.210 155 G CA -0.453 44.654 45.100 0.012 0.000 0.969 155 G HN 0.985 nan 8.290 nan 0.000 0.492 156 C N -0.610 118.682 119.300 -0.013 0.000 2.400 156 C HA -0.047 4.413 4.460 0.000 0.000 0.291 156 C C 1.542 176.597 174.990 0.108 0.000 1.372 156 C CA 0.989 60.058 59.018 0.085 0.000 1.800 156 C CB -0.965 26.824 27.740 0.081 0.000 1.869 156 C HN 0.661 nan 8.230 nan 0.000 0.533 157 D N -0.204 120.246 120.400 0.083 0.000 2.325 157 D HA 0.062 4.702 4.640 0.000 0.000 0.225 157 D C 1.064 177.406 176.300 0.069 0.000 1.096 157 D CA -0.052 53.991 54.000 0.072 0.000 0.844 157 D CB -0.240 40.597 40.800 0.062 0.000 0.925 157 D HN 0.341 nan 8.370 nan 0.000 0.513 158 L N -0.359 120.920 121.223 0.093 0.000 4.496 158 L HA -0.181 4.159 4.340 0.000 0.000 0.419 158 L C -0.452 176.445 176.870 0.043 0.000 1.139 158 L CA 0.885 55.780 54.840 0.092 0.000 0.975 158 L CB -2.315 39.791 42.059 0.079 0.000 2.099 158 L HN 0.249 nan 8.230 nan 0.000 0.818 159 E N -0.108 120.102 120.200 0.016 0.000 2.191 159 E HA 0.570 4.921 4.350 0.000 0.000 0.274 159 E C 0.461 177.018 176.600 -0.072 0.000 0.948 159 E CA -0.818 55.572 56.400 -0.018 0.000 0.802 159 E CB 1.991 31.683 29.700 -0.014 0.000 1.137 159 E HN 0.189 nan 8.360 nan 0.000 0.397 160 I N 1.698 122.218 120.570 -0.083 0.000 2.496 160 I HA 0.078 4.249 4.170 0.000 0.000 0.285 160 I C 1.053 177.042 176.117 -0.213 0.000 1.080 160 I CA 0.123 61.341 61.300 -0.137 0.000 1.404 160 I CB 1.046 38.993 38.000 -0.087 0.000 1.403 160 I HN 0.566 nan 8.210 nan 0.000 0.539 161 A N 4.696 127.282 122.820 -0.391 0.000 2.288 161 A HA 0.648 4.969 4.320 0.000 0.000 0.216 161 A C 0.839 178.204 177.584 -0.364 0.000 1.199 161 A CA 0.579 52.309 52.037 -0.512 0.000 0.891 161 A CB 0.259 18.514 19.000 -1.243 0.000 0.923 161 A HN 0.907 nan 8.150 nan 0.000 0.500 162 G N -0.357 108.279 108.800 -0.274 0.000 2.360 162 G HA2 0.450 4.410 3.960 0.000 0.000 0.276 162 G HA3 0.450 4.410 3.960 0.000 0.000 0.276 162 G C -1.554 173.292 174.900 -0.090 0.000 1.256 162 G CA -0.118 44.895 45.100 -0.145 0.000 0.890 162 G HN 0.766 nan 8.290 nan 0.000 0.486 163 K N -1.059 119.317 120.400 -0.039 0.000 2.527 163 K HA 0.689 5.009 4.320 0.000 0.000 0.260 163 K C -1.049 175.564 176.600 0.022 0.000 0.937 163 K CA -0.931 55.351 56.287 -0.008 0.000 0.826 163 K CB 2.302 34.800 32.500 -0.005 0.000 1.359 163 K HN 0.506 nan 8.250 nan 0.000 0.434 164 V N 3.153 123.090 119.914 0.039 0.000 2.479 164 V HA 0.006 4.126 4.120 0.000 0.000 0.281 164 V C 1.134 177.267 176.094 0.064 0.000 1.031 164 V CA -0.060 62.279 62.300 0.064 0.000 1.038 164 V CB 0.783 32.650 31.823 0.073 0.000 0.981 164 V HN 0.745 nan 8.190 nan 0.000 0.478 165 V N -0.043 119.919 119.914 0.080 0.000 3.643 165 V HA 0.491 4.611 4.120 0.000 0.000 0.280 165 V C 0.235 176.384 176.094 0.091 0.000 1.351 165 V CA 0.513 62.858 62.300 0.074 0.000 1.073 165 V CB 0.318 32.181 31.823 0.066 0.000 0.863 165 V HN 0.830 nan 8.190 nan 0.000 0.436 166 D N -1.217 119.261 120.400 0.129 0.000 2.804 166 D HA 0.469 5.109 4.640 0.000 0.000 0.309 166 D C -1.726 174.701 176.300 0.211 0.000 1.311 166 D CA -0.393 53.691 54.000 0.141 0.000 0.765 166 D CB 1.489 42.357 40.800 0.114 0.000 1.293 166 D HN 0.112 nan 8.370 nan 0.000 0.434 167 I N 0.779 121.473 120.570 0.207 0.000 2.533 167 I HA 0.393 4.563 4.170 0.000 0.000 0.290 167 I C -0.925 175.375 176.117 0.304 0.000 1.056 167 I CA -0.752 60.701 61.300 0.256 0.000 1.057 167 I CB 1.852 39.941 38.000 0.149 0.000 1.240 167 I HN 0.236 nan 8.210 nan 0.000 0.423 168 W N 6.573 127.918 121.300 0.075 0.000 2.316 168 W HA 0.520 5.180 4.660 0.000 0.000 0.308 168 W C -0.006 176.537 176.519 0.039 0.000 1.106 168 W CA -0.723 56.659 57.345 0.061 0.000 1.262 168 W CB 1.272 30.804 29.460 0.120 0.000 1.233 168 W HN 0.162 nan 8.180 nan 0.000 0.447 169 V N 0.658 120.619 119.914 0.079 0.000 2.834 169 V HA 0.508 4.628 4.120 0.000 0.000 0.313 169 V C -0.348 175.709 176.094 -0.062 0.000 1.060 169 V CA -0.857 61.423 62.300 -0.033 0.000 0.989 169 V CB 2.042 33.733 31.823 -0.220 0.000 1.041 169 V HN 0.451 nan 8.190 nan 0.000 0.459 170 D N 1.851 122.221 120.400 -0.051 0.000 2.428 170 D HA 0.322 4.962 4.640 0.000 0.000 0.221 170 D C 0.808 177.051 176.300 -0.095 0.000 1.123 170 D CA -0.255 53.728 54.000 -0.027 0.000 0.869 170 D CB 1.344 42.156 40.800 0.019 0.000 1.032 170 D HN 0.507 nan 8.370 nan 0.000 0.506 171 I N 6.069 126.540 120.570 -0.165 0.000 2.099 171 I HA -0.148 4.022 4.170 0.000 0.000 0.239 171 I C -0.749 175.429 176.117 0.102 0.000 1.066 171 I CA 0.998 62.200 61.300 -0.163 0.000 1.324 171 I CB -1.273 36.645 38.000 -0.138 0.000 1.037 171 I HN 0.427 nan 8.210 nan 0.000 0.401 172 P HA -0.174 nan 4.420 nan 0.000 0.216 172 P C 0.655 178.020 177.300 0.108 0.000 1.150 172 P CA 1.513 64.684 63.100 0.119 0.000 0.843 172 P CB -0.028 31.728 31.700 0.093 0.000 0.787 173 E N -1.001 119.250 120.200 0.085 0.000 2.569 173 E HA 0.087 4.437 4.350 0.000 0.000 0.205 173 E C -0.420 176.233 176.600 0.089 0.000 1.006 173 E CA -0.179 56.266 56.400 0.075 0.000 0.985 173 E CB -0.154 29.575 29.700 0.048 0.000 1.060 173 E HN 0.267 nan 8.360 nan 0.000 0.460 174 Q N 0.950 120.839 119.800 0.149 0.000 2.402 174 Q HA -0.219 4.121 4.340 0.000 0.000 0.370 174 Q C -0.446 175.625 176.000 0.118 0.000 1.334 174 Q CA 0.810 56.743 55.803 0.216 0.000 1.151 174 Q CB -1.168 27.699 28.738 0.215 0.000 1.324 174 Q HN 0.425 nan 8.270 nan 0.000 0.332 175 M N -0.240 119.404 119.600 0.073 0.000 2.371 175 M HA 0.571 5.051 4.480 0.000 0.000 0.287 175 M C -1.381 174.936 176.300 0.029 0.000 1.149 175 M CA -0.398 54.928 55.300 0.042 0.000 0.929 175 M CB 1.930 34.544 32.600 0.024 0.000 1.683 175 M HN 0.243 nan 8.290 nan 0.000 0.470 176 A N 4.125 126.963 122.820 0.029 0.000 2.409 176 A HA 0.488 4.808 4.320 0.000 0.000 0.262 176 A C 0.270 177.853 177.584 -0.002 0.000 1.113 176 A CA -0.296 51.764 52.037 0.038 0.000 0.790 176 A CB 0.293 19.320 19.000 0.046 0.000 1.046 176 A HN 1.042 nan 8.150 nan 0.000 0.496 177 R N 1.090 121.595 120.500 0.009 0.000 2.342 177 R HA 0.283 4.623 4.340 0.000 0.000 0.204 177 R C -0.963 175.093 176.300 -0.407 0.000 0.882 177 R CA 0.454 56.444 56.100 -0.184 0.000 1.041 177 R CB 0.498 30.713 30.300 -0.141 0.000 1.188 177 R HN 0.627 nan 8.270 nan 0.000 0.598 178 F N 0.412 120.394 119.950 0.053 0.000 2.626 178 F HA 0.486 5.013 4.527 0.000 0.000 0.311 178 F C -0.627 175.197 175.800 0.040 0.000 1.088 178 F CA -0.916 57.074 58.000 -0.016 0.000 0.949 178 F CB 1.793 40.686 39.000 -0.179 0.000 1.322 178 F HN -0.292 nan 8.300 nan 0.000 0.461 179 L N 1.520 122.878 121.223 0.225 0.000 2.341 179 L HA 0.455 4.795 4.340 0.000 0.000 0.278 179 L C -0.541 176.397 176.870 0.112 0.000 1.005 179 L CA -0.656 54.289 54.840 0.175 0.000 0.818 179 L CB 2.013 44.151 42.059 0.131 0.000 1.259 179 L HN 0.621 nan 8.230 nan 0.000 0.418 180 E N 2.765 123.059 120.200 0.157 0.000 2.115 180 E HA 0.401 4.752 4.350 0.000 0.000 0.282 180 E C -1.378 175.282 176.600 0.099 0.000 0.987 180 E CA -0.546 55.916 56.400 0.103 0.000 0.797 180 E CB 1.434 31.314 29.700 0.300 0.000 1.086 180 E HN 0.291 nan 8.360 nan 0.000 0.397 181 V N 4.403 124.357 119.914 0.067 0.000 2.547 181 V HA 0.247 4.368 4.120 0.000 0.000 0.299 181 V C -0.063 176.061 176.094 0.050 0.000 1.040 181 V CA -0.685 61.658 62.300 0.071 0.000 0.913 181 V CB 1.634 33.523 31.823 0.111 0.000 0.992 181 V HN 0.722 nan 8.190 nan 0.000 0.449 182 E N 3.978 124.197 120.200 0.032 0.000 2.134 182 E HA 0.502 4.853 4.350 0.000 0.000 0.278 182 E C -0.886 175.712 176.600 -0.003 0.000 0.959 182 E CA -0.511 55.900 56.400 0.018 0.000 0.783 182 E CB 1.026 30.736 29.700 0.017 0.000 1.095 182 E HN 0.570 nan 8.360 nan 0.000 0.399 183 L N 3.690 124.912 121.223 -0.001 0.000 2.479 183 L HA 0.197 4.537 4.340 0.000 0.000 0.249 183 L C 1.910 178.768 176.870 -0.021 0.000 1.178 183 L CA -0.421 54.410 54.840 -0.016 0.000 0.811 183 L CB 0.278 42.341 42.059 0.007 0.000 1.187 183 L HN 0.620 nan 8.230 nan 0.000 0.480 184 K N 0.863 121.246 120.400 -0.028 0.000 2.160 184 K HA -0.209 4.111 4.320 0.000 0.000 0.206 184 K C 1.255 177.847 176.600 -0.013 0.000 1.047 184 K CA 2.037 58.311 56.287 -0.023 0.000 0.930 184 K CB -0.097 32.389 32.500 -0.024 0.000 0.720 184 K HN 0.825 nan 8.250 nan 0.000 0.450 185 D N -1.369 119.026 120.400 -0.009 0.000 2.363 185 D HA -0.028 4.612 4.640 0.000 0.000 0.226 185 D C 1.161 177.457 176.300 -0.006 0.000 1.020 185 D CA 1.041 55.037 54.000 -0.007 0.000 0.892 185 D CB -0.024 40.772 40.800 -0.006 0.000 0.900 185 D HN 0.424 nan 8.370 nan 0.000 0.531 186 G N 0.014 108.811 108.800 -0.005 0.000 2.175 186 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 186 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 186 G C 0.366 175.266 174.900 0.001 0.000 0.982 186 G CA 0.441 45.540 45.100 -0.002 0.000 0.641 186 G HN 0.824 nan 8.290 nan 0.000 0.527 187 S N 0.036 115.735 115.700 -0.002 0.000 2.646 187 S HA 0.795 5.265 4.470 0.000 0.000 0.276 187 S C 0.259 174.859 174.600 0.001 0.000 1.222 187 S CA 0.576 58.773 58.200 -0.004 0.000 1.014 187 S CB 2.030 65.221 63.200 -0.014 0.000 0.991 187 S HN 1.509 nan 8.310 nan 0.000 0.533 188 T N -0.479 114.075 114.554 0.001 0.000 2.952 188 T HA 0.798 5.148 4.350 0.000 0.000 0.286 188 T C -0.630 174.050 174.700 -0.033 0.000 1.024 188 T CA -1.056 61.047 62.100 0.005 0.000 1.029 188 T CB 0.974 69.863 68.868 0.035 0.000 1.094 188 T HN 0.629 nan 8.240 nan 0.000 0.515 189 R N 0.389 120.864 120.500 -0.040 0.000 2.774 189 R HA 0.543 4.883 4.340 0.000 0.000 0.272 189 R C -1.030 175.182 176.300 -0.146 0.000 1.000 189 R CA -0.880 55.160 56.100 -0.100 0.000 0.906 189 R CB 1.783 32.056 30.300 -0.045 0.000 1.227 189 R HN 0.700 nan 8.270 nan 0.000 0.468 190 L N 2.346 123.409 121.223 -0.268 0.000 2.334 190 L HA 0.601 4.941 4.340 0.000 0.000 0.275 190 L C -0.221 176.588 176.870 -0.101 0.000 1.036 190 L CA -0.830 53.806 54.840 -0.339 0.000 0.807 190 L CB 1.043 42.619 42.059 -0.805 0.000 1.231 190 L HN 0.265 nan 8.230 nan 0.000 0.438 191 L N 3.359 124.628 121.223 0.078 0.000 2.385 191 L HA 0.465 4.805 4.340 0.000 0.000 0.273 191 L C -2.424 174.601 176.870 0.257 0.000 0.990 191 L CA -1.869 53.056 54.840 0.143 0.000 0.821 191 L CB 2.802 44.923 42.059 0.103 0.000 1.279 191 L HN 0.271 nan 8.230 nan 0.000 0.412 192 P HA 0.098 nan 4.420 nan 0.000 0.268 192 P C 0.392 177.622 177.300 -0.117 0.000 1.204 192 P CA -0.317 62.707 63.100 -0.127 0.000 0.768 192 P CB 0.747 32.392 31.700 -0.091 0.000 0.842 193 M N 3.474 122.948 119.600 -0.210 0.000 2.108 193 M HA -0.211 4.269 4.480 0.000 0.000 0.261 193 M C 1.298 177.557 176.300 -0.069 0.000 1.066 193 M CA 2.084 57.324 55.300 -0.100 0.000 1.107 193 M CB -0.918 31.614 32.600 -0.114 0.000 1.356 193 M HN 0.303 nan 8.290 nan 0.000 0.406 194 Q N -1.148 118.592 119.800 -0.099 0.000 2.515 194 Q HA 0.061 4.402 4.340 0.000 0.000 0.212 194 Q C 0.532 176.512 176.000 -0.034 0.000 0.970 194 Q CA 0.687 56.454 55.803 -0.060 0.000 0.941 194 Q CB -0.055 28.640 28.738 -0.071 0.000 0.998 194 Q HN 0.420 nan 8.270 nan 0.000 0.518 195 M N -0.137 119.447 119.600 -0.026 0.000 2.502 195 M HA 0.238 4.718 4.480 0.000 0.000 0.351 195 M C -0.394 175.918 176.300 0.019 0.000 1.118 195 M CA -0.030 55.267 55.300 -0.005 0.000 0.952 195 M CB 0.629 33.222 32.600 -0.012 0.000 1.424 195 M HN -0.043 nan 8.290 nan 0.000 0.529 196 V N -1.033 118.898 119.914 0.028 0.000 2.914 196 V HA 0.807 4.927 4.120 0.000 0.000 0.314 196 V C -0.876 175.256 176.094 0.063 0.000 1.084 196 V CA -0.994 61.340 62.300 0.057 0.000 0.963 196 V CB 2.770 34.632 31.823 0.064 0.000 1.025 196 V HN 0.191 nan 8.190 nan 0.000 0.432 197 K N 3.211 123.666 120.400 0.093 0.000 2.425 197 K HA 0.620 4.940 4.320 0.000 0.000 0.259 197 K C -0.658 175.994 176.600 0.086 0.000 0.978 197 K CA -0.483 55.854 56.287 0.084 0.000 0.883 197 K CB 1.208 33.767 32.500 0.099 0.000 1.110 197 K HN 1.305 nan 8.250 nan 0.000 0.436 198 V N 2.097 122.048 119.914 0.062 0.000 2.530 198 V HA 0.455 4.576 4.120 0.000 0.000 0.282 198 V C -0.474 175.650 176.094 0.050 0.000 1.048 198 V CA -0.042 62.293 62.300 0.059 0.000 0.997 198 V CB 0.752 32.605 31.823 0.049 0.000 0.987 198 V HN 0.804 nan 8.190 nan 0.000 0.477 199 Q N 2.931 122.761 119.800 0.051 0.000 2.552 199 Q HA 0.444 4.784 4.340 0.000 0.000 0.289 199 Q C 1.247 177.267 176.000 0.033 0.000 1.097 199 Q CA -0.249 55.577 55.803 0.038 0.000 0.812 199 Q CB 2.168 30.929 28.738 0.039 0.000 1.460 199 Q HN 0.915 nan 8.270 nan 0.000 0.452 200 S N 0.587 116.302 115.700 0.025 0.000 2.370 200 S HA -0.180 4.290 4.470 0.000 0.000 0.226 200 S C 1.025 175.640 174.600 0.024 0.000 1.033 200 S CA 1.891 60.105 58.200 0.023 0.000 1.011 200 S CB -0.345 62.865 63.200 0.017 0.000 0.852 200 S HN 0.781 nan 8.310 nan 0.000 0.457 201 N N 1.683 120.398 118.700 0.025 0.000 2.200 201 N HA 0.193 4.933 4.740 0.000 0.000 0.224 201 N C 0.068 175.597 175.510 0.031 0.000 1.179 201 N CA -0.391 52.673 53.050 0.025 0.000 0.877 201 N CB 0.159 38.657 38.487 0.020 0.000 1.072 201 N HN 0.824 nan 8.380 nan 0.000 0.519 202 R N -2.404 118.121 120.500 0.041 0.000 2.832 202 R HA 0.483 4.823 4.340 0.000 0.000 0.283 202 R C -2.237 174.104 176.300 0.068 0.000 0.998 202 R CA -0.890 55.241 56.100 0.051 0.000 0.843 202 R CB 0.325 30.661 30.300 0.061 0.000 1.332 202 R HN -0.202 nan 8.270 nan 0.000 0.490 203 V N 0.989 120.949 119.914 0.077 0.000 2.487 203 V HA 0.393 4.513 4.120 0.000 0.000 0.298 203 V C -1.105 175.063 176.094 0.124 0.000 1.028 203 V CA -0.684 61.673 62.300 0.095 0.000 0.860 203 V CB 1.353 33.223 31.823 0.079 0.000 0.991 203 V HN 0.729 nan 8.190 nan 0.000 0.427 204 H N 3.287 122.392 119.070 0.058 0.000 2.459 204 H HA 0.704 5.260 4.556 0.000 0.000 0.332 204 H C -0.921 174.463 175.328 0.094 0.000 1.094 204 H CA -0.340 55.749 56.048 0.069 0.000 1.224 204 H CB 1.787 31.578 29.762 0.048 0.000 1.449 204 H HN 0.398 nan 8.280 nan 0.000 0.484 205 V N 6.555 126.301 119.914 -0.279 0.000 2.325 205 V HA 0.082 4.202 4.120 0.000 0.000 0.280 205 V C 0.983 176.985 176.094 -0.154 0.000 1.016 205 V CA -0.628 61.631 62.300 -0.069 0.000 0.818 205 V CB 1.054 32.962 31.823 0.142 0.000 1.019 205 V HN 0.919 nan 8.190 nan 0.000 0.434 206 N N 3.837 122.536 118.700 -0.002 0.000 2.300 206 N HA -0.083 4.658 4.740 0.000 0.000 0.179 206 N C 1.826 177.346 175.510 0.018 0.000 1.016 206 N CA 1.216 54.304 53.050 0.064 0.000 0.876 206 N CB 0.437 39.014 38.487 0.149 0.000 0.979 206 N HN 0.733 nan 8.380 nan 0.000 0.432 207 A N 1.014 123.826 122.820 -0.013 0.000 2.019 207 A HA 0.072 4.392 4.320 0.000 0.000 0.219 207 A C 1.079 178.621 177.584 -0.071 0.000 1.164 207 A CA 0.791 52.801 52.037 -0.045 0.000 0.644 207 A CB -0.031 18.934 19.000 -0.060 0.000 0.805 207 A HN 0.256 nan 8.150 nan 0.000 0.449 208 L N -0.660 120.513 121.223 -0.083 0.000 2.323 208 L HA 0.449 4.789 4.340 0.000 0.000 0.265 208 L C 0.091 177.008 176.870 0.079 0.000 1.012 208 L CA -0.790 53.995 54.840 -0.092 0.000 0.820 208 L CB 2.315 44.149 42.059 -0.375 0.000 1.334 208 L HN 0.220 nan 8.230 nan 0.000 0.427 209 S N -1.364 114.412 115.700 0.126 0.000 2.651 209 S HA 0.274 4.744 4.470 0.000 0.000 0.291 209 S C 0.967 175.778 174.600 0.351 0.000 1.141 209 S CA -0.102 58.211 58.200 0.187 0.000 1.027 209 S CB 1.682 64.948 63.200 0.111 0.000 1.043 209 S HN 0.734 nan 8.310 nan 0.000 0.530 210 S N 0.966 116.811 115.700 0.241 0.000 2.365 210 S HA -0.263 4.207 4.470 0.000 0.000 0.225 210 S C 1.405 176.140 174.600 0.226 0.000 1.039 210 S CA 1.575 59.869 58.200 0.156 0.000 1.033 210 S CB -1.172 62.020 63.200 -0.014 0.000 0.887 210 S HN 0.926 nan 8.310 nan 0.000 0.447 211 D N 1.522 122.017 120.400 0.160 0.000 2.378 211 D HA -0.073 4.567 4.640 0.000 0.000 0.222 211 D C 1.654 178.055 176.300 0.169 0.000 0.980 211 D CA 0.599 54.678 54.000 0.132 0.000 0.907 211 D CB -0.302 40.550 40.800 0.086 0.000 0.899 211 D HN 0.489 nan 8.370 nan 0.000 0.527 212 L N -1.215 120.149 121.223 0.235 0.000 2.590 212 L HA 0.146 4.486 4.340 0.000 0.000 0.227 212 L C 1.709 178.711 176.870 0.221 0.000 1.099 212 L CA -0.230 54.736 54.840 0.211 0.000 0.872 212 L CB -0.149 41.992 42.059 0.137 0.000 1.088 212 L HN -0.184 nan 8.230 nan 0.000 0.479 213 F N 0.917 120.913 119.950 0.077 0.000 2.216 213 F HA -0.189 4.338 4.527 0.000 0.000 0.300 213 F C 2.569 178.356 175.800 -0.021 0.000 1.085 213 F CA 1.290 59.313 58.000 0.038 0.000 1.326 213 F CB -0.544 38.463 39.000 0.012 0.000 1.027 213 F HN 0.049 nan 8.300 nan 0.000 0.497 214 A N -0.173 122.744 122.820 0.162 0.000 2.067 214 A HA 0.033 4.353 4.320 0.000 0.000 0.219 214 A C 2.482 180.040 177.584 -0.043 0.000 1.158 214 A CA 1.423 53.488 52.037 0.047 0.000 0.661 214 A CB -1.384 17.644 19.000 0.046 0.000 0.801 214 A HN 0.378 nan 8.150 nan 0.000 0.452 215 G N -0.400 108.370 108.800 -0.049 0.000 2.650 215 G HA2 0.187 4.147 3.960 0.000 0.000 0.214 215 G HA3 0.187 4.147 3.960 0.000 0.000 0.214 215 G C 0.650 175.164 174.900 -0.643 0.000 1.136 215 G CA -0.137 44.858 45.100 -0.173 0.000 0.789 215 G HN 0.473 nan 8.290 nan 0.000 0.536 216 I N 1.732 121.896 120.570 -0.677 0.000 2.775 216 I HA 0.061 4.231 4.170 0.000 0.000 0.290 216 I C -1.991 173.802 176.117 -0.539 0.000 1.203 216 I CA -1.483 59.311 61.300 -0.842 0.000 1.433 216 I CB 0.768 38.526 38.000 -0.405 0.000 1.354 216 I HN -0.078 nan 8.210 nan 0.000 0.579 217 P HA 0.026 nan 4.420 nan 0.000 0.267 217 P C -0.399 176.730 177.300 -0.285 0.000 1.209 217 P CA -0.089 62.800 63.100 -0.352 0.000 0.763 217 P CB 0.356 31.848 31.700 -0.347 0.000 0.816 218 T N 1.469 115.886 114.554 -0.229 0.000 2.882 218 T HA 0.579 4.929 4.350 0.000 0.000 0.287 218 T C 0.585 175.171 174.700 -0.190 0.000 1.014 218 T CA -0.774 61.212 62.100 -0.191 0.000 1.049 218 T CB 0.405 69.191 68.868 -0.138 0.000 1.001 218 T HN 0.300 nan 8.240 nan 0.000 0.525 219 I N -1.131 119.333 120.570 -0.177 0.000 2.676 219 I HA 0.516 4.686 4.170 0.000 0.000 0.309 219 I C 0.940 177.001 176.117 -0.093 0.000 0.990 219 I CA -1.380 59.827 61.300 -0.156 0.000 1.168 219 I CB 1.480 39.366 38.000 -0.189 0.000 1.343 219 I HN 0.544 nan 8.210 nan 0.000 0.482 220 K N 1.625 121.981 120.400 -0.073 0.000 1.965 220 K HA -0.015 4.305 4.320 0.000 0.000 0.214 220 K C 1.048 177.637 176.600 -0.019 0.000 1.042 220 K CA 1.304 57.564 56.287 -0.045 0.000 0.950 220 K CB -0.320 32.157 32.500 -0.040 0.000 0.733 220 K HN 0.711 nan 8.250 nan 0.000 0.441 221 S N 0.962 116.662 115.700 -0.001 0.000 2.565 221 S HA 0.145 4.615 4.470 0.000 0.000 0.274 221 S C -2.144 172.496 174.600 0.067 0.000 1.309 221 S CA -1.534 56.680 58.200 0.022 0.000 1.043 221 S CB 1.047 64.260 63.200 0.022 0.000 0.939 221 S HN -0.087 nan 8.310 nan 0.000 0.504 222 P HA 0.079 nan 4.420 nan 0.000 0.233 222 P C 0.767 178.149 177.300 0.137 0.000 1.167 222 P CA 0.635 63.804 63.100 0.115 0.000 0.770 222 P CB 0.093 31.825 31.700 0.053 0.000 0.837 223 T N -4.157 110.426 114.554 0.048 0.000 3.044 223 T HA 0.184 4.534 4.350 0.000 0.000 0.260 223 T C 0.285 174.954 174.700 -0.052 0.000 1.019 223 T CA -0.337 61.694 62.100 -0.114 0.000 0.921 223 T CB -0.228 68.560 68.868 -0.133 0.000 1.053 223 T HN 0.228 nan 8.240 nan 0.000 0.533 224 E N 0.455 120.768 120.200 0.188 0.000 2.372 224 E HA 0.570 4.920 4.350 0.000 0.000 0.279 224 E C -1.507 175.229 176.600 0.226 0.000 0.946 224 E CA -1.329 55.209 56.400 0.231 0.000 0.769 224 E CB 2.261 32.010 29.700 0.082 0.000 1.230 224 E HN 0.073 nan 8.360 nan 0.000 0.442 225 V N -0.255 119.766 119.914 0.178 0.000 2.581 225 V HA 0.667 4.787 4.120 0.000 0.000 0.303 225 V C 0.286 176.376 176.094 -0.006 0.000 1.041 225 V CA -0.576 61.706 62.300 -0.030 0.000 0.907 225 V CB 1.047 32.744 31.823 -0.211 0.000 0.994 225 V HN 0.884 nan 8.190 nan 0.000 0.442 226 T N 0.732 115.260 114.554 -0.043 0.000 2.934 226 T HA 0.596 4.946 4.350 0.000 0.000 0.283 226 T C 1.078 175.769 174.700 -0.015 0.000 1.005 226 T CA -0.740 61.349 62.100 -0.017 0.000 1.041 226 T CB 1.480 70.332 68.868 -0.026 0.000 1.042 226 T HN 0.452 nan 8.240 nan 0.000 0.505 227 L N 0.648 121.878 121.223 0.013 0.000 2.081 227 L HA -0.078 4.262 4.340 0.000 0.000 0.212 227 L C 2.524 179.406 176.870 0.019 0.000 1.080 227 L CA 1.087 55.944 54.840 0.029 0.000 0.754 227 L CB -0.779 41.303 42.059 0.038 0.000 0.893 227 L HN 0.603 nan 8.230 nan 0.000 0.433 228 L N -0.040 121.183 121.223 0.000 0.000 2.046 228 L HA -0.188 4.152 4.340 0.000 0.000 0.208 228 L C 2.343 179.151 176.870 -0.104 0.000 1.077 228 L CA 1.762 56.590 54.840 -0.019 0.000 0.747 228 L CB -0.437 41.604 42.059 -0.029 0.000 0.896 228 L HN 0.205 nan 8.230 nan 0.000 0.432 229 E N -0.667 119.456 120.200 -0.128 0.000 2.208 229 E HA -0.180 4.170 4.350 0.000 0.000 0.193 229 E C 1.983 178.482 176.600 -0.167 0.000 0.988 229 E CA 1.046 57.330 56.400 -0.193 0.000 0.828 229 E CB -0.072 29.506 29.700 -0.203 0.000 0.763 229 E HN 0.627 nan 8.360 nan 0.000 0.478 230 E N 0.887 121.035 120.200 -0.087 0.000 2.072 230 E HA -0.188 4.162 4.350 0.000 0.000 0.191 230 E C 1.457 178.089 176.600 0.053 0.000 0.985 230 E CA 1.114 57.519 56.400 0.007 0.000 0.801 230 E CB -0.003 29.762 29.700 0.108 0.000 0.750 230 E HN 0.169 nan 8.360 nan 0.000 0.452 231 D N 0.519 120.947 120.400 0.048 0.000 2.117 231 D HA -0.106 4.534 4.640 0.000 0.000 0.197 231 D C 1.718 178.076 176.300 0.096 0.000 0.987 231 D CA 1.061 55.126 54.000 0.108 0.000 0.829 231 D CB 0.113 41.018 40.800 0.176 0.000 0.961 231 D HN -0.001 nan 8.370 nan 0.000 0.460 232 K N -0.182 120.171 120.400 -0.078 0.000 2.097 232 K HA -0.054 4.266 4.320 0.000 0.000 0.206 232 K C 2.082 178.633 176.600 -0.082 0.000 1.049 232 K CA 0.720 56.864 56.287 -0.239 0.000 0.933 232 K CB 0.040 32.203 32.500 -0.561 0.000 0.717 232 K HN 0.247 nan 8.250 nan 0.000 0.442 233 I N 0.370 120.895 120.570 -0.075 0.000 2.277 233 I HA -0.269 3.901 4.170 0.000 0.000 0.243 233 I C 2.366 178.539 176.117 0.092 0.000 1.094 233 I CA 0.740 62.020 61.300 -0.034 0.000 1.393 233 I CB -0.315 37.617 38.000 -0.113 0.000 1.078 233 I HN 0.184 nan 8.210 nan 0.000 0.417 234 C N 1.068 120.437 119.300 0.116 0.000 2.425 234 C HA -0.065 4.395 4.460 0.000 0.000 0.277 234 C C 2.971 178.030 174.990 0.115 0.000 1.280 234 C CA 0.991 60.080 59.018 0.119 0.000 1.744 234 C CB -1.709 26.096 27.740 0.110 0.000 1.989 234 C HN 0.670 nan 8.230 nan 0.000 0.491 235 G N -1.201 107.689 108.800 0.150 0.000 2.402 235 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 235 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 235 G C 1.398 176.401 174.900 0.170 0.000 1.162 235 G CA 0.959 46.163 45.100 0.174 0.000 0.777 235 G HN 0.569 nan 8.290 nan 0.000 0.539 236 Y N 1.744 122.081 120.300 0.061 0.000 2.097 236 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 236 Y C 2.926 178.828 175.900 0.002 0.000 1.152 236 Y CA 2.397 60.515 58.100 0.031 0.000 1.136 236 Y CB -0.365 38.081 38.460 -0.024 0.000 0.975 236 Y HN 0.123 nan 8.280 nan 0.000 0.498 237 V N -1.068 118.938 119.914 0.153 0.000 2.515 237 V HA -0.114 4.006 4.120 0.000 0.000 0.250 237 V C 2.231 178.300 176.094 -0.043 0.000 1.058 237 V CA 1.643 63.954 62.300 0.019 0.000 1.064 237 V CB -1.666 30.174 31.823 0.029 0.000 0.675 237 V HN 0.427 nan 8.190 nan 0.000 0.461 238 A N 1.354 124.170 122.820 -0.008 0.000 1.930 238 A HA 0.114 4.434 4.320 0.000 0.000 0.217 238 A C 2.373 179.928 177.584 -0.048 0.000 1.175 238 A CA 1.615 53.639 52.037 -0.021 0.000 0.627 238 A CB -1.450 17.553 19.000 0.006 0.000 0.815 238 A HN 0.741 nan 8.150 nan 0.000 0.443 239 G N -0.595 108.181 108.800 -0.039 0.000 2.498 239 G HA2 0.056 4.016 3.960 0.000 0.000 0.219 239 G HA3 0.056 4.016 3.960 0.000 0.000 0.219 239 G C 1.364 176.237 174.900 -0.044 0.000 1.119 239 G CA 1.123 46.220 45.100 -0.005 0.000 0.766 239 G HN 0.678 nan 8.290 nan 0.000 0.552 240 G N 0.921 109.647 108.800 -0.124 0.000 2.443 240 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 240 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 240 G C 1.729 176.576 174.900 -0.089 0.000 1.131 240 G CA 0.563 45.595 45.100 -0.113 0.000 0.775 240 G HN 0.445 nan 8.290 nan 0.000 0.547 241 L N -0.429 120.733 121.223 -0.101 0.000 2.042 241 L HA -0.106 4.234 4.340 0.000 0.000 0.210 241 L C 2.864 179.653 176.870 -0.135 0.000 1.076 241 L CA 1.708 56.492 54.840 -0.094 0.000 0.749 241 L CB -0.296 41.712 42.059 -0.085 0.000 0.893 241 L HN 0.298 nan 8.230 nan 0.000 0.432 242 M N -1.791 117.661 119.600 -0.247 0.000 2.299 242 M HA -0.128 4.352 4.480 0.000 0.000 0.264 242 M C 2.275 178.376 176.300 -0.331 0.000 1.095 242 M CA 1.472 56.552 55.300 -0.366 0.000 1.165 242 M CB 0.039 32.258 32.600 -0.634 0.000 1.349 242 M HN 0.050 nan 8.290 nan 0.000 0.446 243 Y N -0.017 120.247 120.300 -0.061 0.000 2.395 243 Y HA 0.137 4.687 4.550 0.000 0.000 0.293 243 Y C 2.372 178.239 175.900 -0.056 0.000 1.123 243 Y CA 1.016 59.079 58.100 -0.062 0.000 1.227 243 Y CB -0.827 37.581 38.460 -0.086 0.000 1.012 243 Y HN 0.345 nan 8.280 nan 0.000 0.552 244 A N -0.457 122.398 122.820 0.058 0.000 2.275 244 A HA 0.419 4.739 4.320 0.000 0.000 0.212 244 A C 2.254 179.850 177.584 0.021 0.000 1.201 244 A CA 0.637 52.692 52.037 0.031 0.000 0.843 244 A CB -0.768 18.232 19.000 0.000 0.000 0.873 244 A HN 0.290 nan 8.150 nan 0.000 0.492 245 A N 1.961 124.784 122.820 0.005 0.000 1.892 245 A HA -0.122 4.198 4.320 0.000 0.000 0.218 245 A C 0.423 178.016 177.584 0.014 0.000 1.188 245 A CA 1.992 54.028 52.037 -0.002 0.000 0.631 245 A CB -1.493 17.492 19.000 -0.026 0.000 0.822 245 A HN 0.502 nan 8.150 nan 0.000 0.447 246 P HA -0.116 nan 4.420 nan 0.000 0.225 246 P C 0.505 177.822 177.300 0.029 0.000 1.148 246 P CA 1.175 64.291 63.100 0.026 0.000 0.779 246 P CB -0.080 31.640 31.700 0.032 0.000 0.780 247 K N -0.452 119.968 120.400 0.033 0.000 2.374 247 K HA 0.102 4.422 4.320 0.000 0.000 0.196 247 K C 1.182 177.807 176.600 0.041 0.000 1.023 247 K CA -0.214 56.095 56.287 0.038 0.000 1.103 247 K CB 0.266 32.793 32.500 0.044 0.000 0.848 247 K HN -0.015 nan 8.250 nan 0.000 0.528 248 R N 2.509 123.031 120.500 0.036 0.000 2.891 248 R HA 0.080 4.420 4.340 0.000 0.000 0.248 248 R C -0.964 175.359 176.300 0.038 0.000 1.439 248 R CA -0.050 56.075 56.100 0.042 0.000 1.288 248 R CB 0.006 30.326 30.300 0.034 0.000 1.212 248 R HN -0.107 nan 8.270 nan 0.000 0.605 249 K N 2.266 122.691 120.400 0.042 0.000 2.268 249 K HA 0.177 4.497 4.320 0.000 0.000 0.276 249 K C -0.654 175.971 176.600 0.041 0.000 1.080 249 K CA -0.265 56.043 56.287 0.035 0.000 0.910 249 K CB 1.377 33.896 32.500 0.032 0.000 1.163 249 K HN 0.567 nan 8.250 nan 0.000 0.465 250 S N 0.000 115.720 115.700 0.034 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.219 58.200 0.031 0.000 1.107 250 S CB 0.000 63.225 63.200 0.042 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517