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 1as6_1_C DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLM HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGMNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAFEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.684 174.700 -0.027 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 A N 1.023 123.824 122.820 -0.031 0.000 1.908 6 A HA -0.197 nan 4.320 nan 0.000 0.218 6 A C 1.772 179.317 177.584 -0.065 0.000 1.181 6 A CA 2.910 54.915 52.037 -0.053 0.000 0.627 6 A CB -0.580 18.397 19.000 -0.038 0.000 0.818 6 A HN 0.507 8.646 8.150 -0.020 0.000 0.445 7 A N -1.585 121.207 122.820 -0.046 0.000 1.892 7 A HA -0.285 nan 4.320 nan 0.000 0.218 7 A C 2.510 180.060 177.584 -0.056 0.000 1.188 7 A CA 2.859 54.869 52.037 -0.045 0.000 0.631 7 A CB -0.764 18.218 19.000 -0.031 0.000 0.822 7 A HN 0.303 8.432 8.150 -0.035 0.000 0.447 8 E N -1.322 118.847 120.200 -0.051 0.000 2.077 8 E HA -0.386 nan 4.350 nan 0.000 0.193 8 E C 2.675 179.220 176.600 -0.092 0.000 0.989 8 E CA 2.690 59.059 56.400 -0.052 0.000 0.800 8 E CB -0.092 29.592 29.700 -0.027 0.000 0.746 8 E HN -0.773 7.562 8.360 -0.041 0.000 0.452 9 I N -1.085 119.396 120.570 -0.148 0.000 2.315 9 I HA -0.395 nan 4.170 nan 0.000 0.248 9 I C 2.422 178.400 176.117 -0.232 0.000 1.117 9 I CA 3.201 64.325 61.300 -0.294 0.000 1.404 9 I CB -0.221 37.515 38.000 -0.441 0.000 1.071 9 I HN -0.426 7.710 8.210 -0.123 0.000 0.419 10 A N 0.402 123.129 122.820 -0.154 0.000 1.969 10 A HA -0.207 nan 4.320 nan 0.000 0.218 10 A C 1.059 178.587 177.584 -0.092 0.000 1.169 10 A CA 2.710 54.678 52.037 -0.115 0.000 0.635 10 A CB -0.634 18.317 19.000 -0.083 0.000 0.810 10 A HN 0.171 8.146 8.150 -0.133 0.095 0.445 11 A N -2.967 119.804 122.820 -0.082 0.000 2.169 11 A HA -0.046 nan 4.320 nan 0.000 0.212 11 A C -0.120 177.426 177.584 -0.062 0.000 1.153 11 A CA 0.160 52.160 52.037 -0.061 0.000 0.756 11 A CB 0.362 19.334 19.000 -0.047 0.000 0.813 11 A HN -0.271 7.688 8.150 -0.086 0.139 0.471 12 L N 1.387 122.560 121.223 -0.084 0.000 2.456 12 L HA 0.046 nan 4.340 nan 0.000 0.272 12 L C -1.637 175.195 176.870 -0.064 0.000 1.189 12 L CA -1.734 53.064 54.840 -0.070 0.000 0.846 12 L CB -0.031 41.971 42.059 -0.095 0.000 1.111 12 L HN -0.550 7.419 8.230 -0.113 0.193 0.475 13 P HA 0.160 nan 4.420 nan 0.000 0.272 13 P C -1.817 175.452 177.300 -0.052 0.000 1.223 13 P CA -0.290 62.783 63.100 -0.045 0.000 0.784 13 P CB 0.966 32.644 31.700 -0.035 0.000 0.923 14 R N -1.172 119.291 120.500 -0.061 0.000 2.803 14 R HA 0.667 nan 4.340 nan 0.000 0.276 14 R C -1.243 175.007 176.300 -0.083 0.000 0.978 14 R CA -1.289 54.766 56.100 -0.075 0.000 0.939 14 R CB 2.536 32.787 30.300 -0.081 0.000 1.179 14 R HN 0.088 8.323 8.270 -0.058 0.000 0.472 15 Q N 2.853 122.586 119.800 -0.112 0.000 2.271 15 Q HA 0.223 nan 4.340 nan 0.000 0.268 15 Q C -2.017 173.859 176.000 -0.207 0.000 1.021 15 Q CA -0.694 55.029 55.803 -0.133 0.000 0.802 15 Q CB 3.965 32.635 28.738 -0.114 0.000 1.282 15 Q HN 0.727 8.923 8.270 -0.124 0.000 0.431 16 K N 5.844 126.130 120.400 -0.189 0.000 2.258 16 K HA 0.385 nan 4.320 nan 0.000 0.284 16 K C -0.768 175.658 176.600 -0.289 0.000 1.051 16 K CA 0.124 56.269 56.287 -0.237 0.000 0.923 16 K CB 0.729 33.139 32.500 -0.150 0.000 1.046 16 K HN 0.306 8.471 8.250 -0.142 0.000 0.474 17 V N 5.533 125.162 119.914 -0.474 0.000 2.547 17 V HA 0.149 nan 4.120 nan 0.000 0.299 17 V C -0.847 175.080 176.094 -0.277 0.000 1.040 17 V CA -1.620 60.388 62.300 -0.488 0.000 0.913 17 V CB 1.957 33.237 31.823 -0.905 0.000 0.992 17 V HN 0.530 8.350 8.190 -0.618 0.000 0.449 18 E N 5.393 125.504 120.200 -0.148 0.000 2.109 18 E HA 0.084 nan 4.350 nan 0.000 0.278 18 E C -1.260 175.395 176.600 0.091 0.000 0.954 18 E CA -1.304 55.091 56.400 -0.009 0.000 0.779 18 E CB -0.045 29.660 29.700 0.007 0.000 1.093 18 E HN 0.157 8.410 8.360 -0.178 0.000 0.401 19 L N 2.266 123.594 121.223 0.174 0.000 2.418 19 L HA 0.222 nan 4.340 nan 0.000 0.265 19 L C -0.120 176.887 176.870 0.228 0.000 1.143 19 L CA -0.356 54.649 54.840 0.275 0.000 0.809 19 L CB 0.829 43.056 42.059 0.280 0.000 1.124 19 L HN 0.173 8.494 8.230 0.151 0.000 0.456 20 V N -3.039 117.033 119.914 0.262 0.000 2.914 20 V HA 0.345 nan 4.120 nan 0.000 0.314 20 V C -1.019 175.219 176.094 0.239 0.000 1.084 20 V CA -2.475 59.958 62.300 0.221 0.000 0.963 20 V CB 2.602 34.555 31.823 0.217 0.000 1.025 20 V HN 0.181 8.561 8.190 0.317 0.000 0.432 21 D N 2.290 122.823 120.400 0.221 0.000 2.414 21 D HA 0.237 nan 4.640 nan 0.000 0.242 21 D C -1.304 175.149 176.300 0.255 0.000 1.129 21 D CA -1.666 52.464 54.000 0.216 0.000 0.885 21 D CB 0.098 41.006 40.800 0.181 0.000 1.198 21 D HN 0.162 8.648 8.370 0.194 0.000 0.437 22 P HA 0.123 nan 4.420 nan 0.000 0.270 22 P C -1.243 176.051 177.300 -0.011 0.000 1.223 22 P CA -1.207 61.955 63.100 0.104 0.000 0.785 22 P CB -0.212 31.491 31.700 0.004 0.000 0.923 23 P HA 0.076 nan 4.420 nan 0.000 0.245 23 P C -0.683 176.575 177.300 -0.071 0.000 1.212 23 P CA 0.403 63.374 63.100 -0.215 0.000 0.774 23 P CB 0.130 31.590 31.700 -0.401 0.000 0.999 24 F N 0.240 120.298 119.950 0.180 0.000 2.406 24 F HA -0.030 nan 4.527 nan 0.000 0.327 24 F C -0.888 174.988 175.800 0.128 0.000 1.153 24 F CA 1.271 59.364 58.000 0.154 0.000 1.218 24 F CB 0.778 39.854 39.000 0.126 0.000 1.215 24 F HN -0.810 7.448 8.300 0.059 0.077 0.570 25 V N -0.095 119.988 119.914 0.281 0.000 2.680 25 V HA 0.301 nan 4.120 nan 0.000 0.309 25 V C -0.546 175.651 176.094 0.171 0.000 1.052 25 V CA -2.333 60.049 62.300 0.136 0.000 0.908 25 V CB 1.637 33.480 31.823 0.032 0.000 1.001 25 V HN 0.145 8.515 8.190 0.300 0.000 0.431 26 H N 1.525 120.741 119.070 0.243 0.000 2.822 26 H HA 0.032 nan 4.556 nan 0.000 0.373 26 H C -0.145 175.361 175.328 0.298 0.000 1.223 26 H CA -0.581 55.606 56.048 0.233 0.000 1.436 26 H CB 0.749 30.651 29.762 0.233 0.000 1.439 26 H HN 0.410 8.673 8.280 -0.029 0.000 0.618 27 A N 2.787 125.862 122.820 0.425 0.000 2.498 27 A HA -0.189 nan 4.320 nan 0.000 0.239 27 A C -1.513 176.344 177.584 0.455 0.000 1.068 27 A CA 1.147 53.351 52.037 0.278 0.000 0.766 27 A CB 0.324 19.407 19.000 0.138 0.000 1.003 27 A HN 0.444 8.804 8.150 0.350 0.000 0.497 28 H N -1.345 117.851 119.070 0.211 0.000 2.902 28 H HA 0.292 nan 4.556 nan 0.000 0.297 28 H C -2.337 173.080 175.328 0.148 0.000 1.406 28 H CA -1.609 54.571 56.048 0.220 0.000 1.134 28 H CB 1.014 30.917 29.762 0.235 0.000 1.833 28 H HN -0.285 7.881 8.280 -0.190 0.000 0.527 29 S N -0.575 115.287 115.700 0.270 0.000 2.482 29 S HA 0.186 nan 4.470 nan 0.000 0.303 29 S C 0.393 175.183 174.600 0.316 0.000 1.091 29 S CA -2.236 56.045 58.200 0.135 0.000 1.057 29 S CB 1.173 64.416 63.200 0.071 0.000 1.031 29 S HN 0.106 8.697 8.310 0.468 0.000 0.485 30 Q N 4.284 124.152 119.800 0.114 0.000 2.046 30 Q HA -0.209 nan 4.340 nan 0.000 0.200 30 Q C -0.010 176.125 176.000 0.224 0.000 0.975 30 Q CA 2.423 58.291 55.803 0.108 0.000 0.836 30 Q CB 0.423 29.043 28.738 -0.197 0.000 0.896 30 Q HN 0.504 8.752 8.270 -0.037 0.000 0.428 31 V N -0.822 119.138 119.914 0.077 0.000 2.465 31 V HA 0.135 nan 4.120 nan 0.000 0.279 31 V C -1.451 174.560 176.094 -0.138 0.000 1.045 31 V CA -1.619 60.688 62.300 0.013 0.000 0.938 31 V CB 0.551 32.352 31.823 -0.037 0.000 0.986 31 V HN -0.428 7.767 8.190 0.009 0.000 0.467 32 A N 6.576 129.159 122.820 -0.395 0.000 2.511 32 A HA -0.032 nan 4.320 nan 0.000 0.242 32 A C -0.794 176.615 177.584 -0.293 0.000 1.069 32 A CA 0.677 52.285 52.037 -0.713 0.000 0.763 32 A CB 0.502 19.140 19.000 -0.603 0.000 1.001 32 A HN 0.518 8.425 8.150 -0.213 0.115 0.498 33 E N 4.876 124.936 120.200 -0.233 0.000 2.028 33 E HA 0.079 nan 4.350 nan 0.000 0.266 33 E C 0.119 176.662 176.600 -0.096 0.000 0.962 33 E CA -0.966 55.363 56.400 -0.118 0.000 0.784 33 E CB 0.018 29.672 29.700 -0.077 0.000 1.114 33 E HN 0.292 8.485 8.360 -0.279 0.000 0.414 34 G N 3.540 112.291 108.800 -0.080 0.000 2.631 34 G HA2 -0.315 nan 3.960 nan 0.000 0.504 34 G HA3 -0.315 nan 3.960 nan 0.000 0.504 34 G C -0.875 173.994 174.900 -0.052 0.000 1.306 34 G CA -1.048 44.018 45.100 -0.056 0.000 0.897 34 G HN -0.355 7.886 8.290 -0.081 0.000 0.520 35 G N -1.859 106.922 108.800 -0.030 0.000 2.621 35 G HA2 0.137 nan 3.960 nan 0.000 0.271 35 G HA3 0.137 nan 3.960 nan 0.000 0.271 35 G C -1.358 173.541 174.900 -0.001 0.000 1.236 35 G CA -1.315 43.777 45.100 -0.014 0.000 0.958 35 G HN -0.047 8.226 8.290 -0.027 0.000 0.512 36 P HA -0.101 nan 4.420 nan 0.000 0.265 36 P C -1.917 175.423 177.300 0.066 0.000 1.187 36 P CA 0.464 63.600 63.100 0.061 0.000 0.766 36 P CB 0.356 32.118 31.700 0.104 0.000 0.820 37 K N -1.969 118.478 120.400 0.080 0.000 2.466 37 K HA 0.592 nan 4.320 nan 0.000 0.260 37 K C -1.277 175.374 176.600 0.086 0.000 1.011 37 K CA -1.933 54.383 56.287 0.050 0.000 0.871 37 K CB 2.900 35.401 32.500 0.003 0.000 1.404 37 K HN -0.283 8.255 8.250 0.086 -0.236 0.450 38 V N 0.838 120.761 119.914 0.016 0.000 2.318 38 V HA 0.466 nan 4.120 nan 0.000 0.271 38 V C -0.859 175.201 176.094 -0.057 0.000 1.030 38 V CA -0.540 61.763 62.300 0.004 0.000 0.844 38 V CB -0.763 31.012 31.823 -0.080 0.000 1.015 38 V HN 0.452 8.627 8.190 -0.025 0.000 0.460 39 V N 9.062 128.938 119.914 -0.063 0.000 2.432 39 V HA 0.218 nan 4.120 nan 0.000 0.271 39 V C -0.785 175.151 176.094 -0.264 0.000 1.046 39 V CA -0.922 61.272 62.300 -0.177 0.000 0.945 39 V CB -0.404 31.362 31.823 -0.095 0.000 0.992 39 V HN 0.823 9.003 8.190 -0.017 0.000 0.471 40 E N 6.799 126.765 120.200 -0.389 0.000 2.191 40 E HA 0.790 nan 4.350 nan 0.000 0.278 40 E C -1.378 174.886 176.600 -0.559 0.000 0.972 40 E CA -1.570 54.642 56.400 -0.312 0.000 0.804 40 E CB 2.322 31.910 29.700 -0.186 0.000 1.110 40 E HN 0.703 8.717 8.360 -0.395 0.109 0.394 41 F N 2.104 122.022 119.950 -0.053 0.000 2.599 41 F HA 0.505 nan 4.527 nan 0.000 0.311 41 F C -1.375 174.420 175.800 -0.008 0.000 1.076 41 F CA -0.966 57.013 58.000 -0.034 0.000 0.937 41 F CB 4.426 43.412 39.000 -0.024 0.000 1.282 41 F HN 0.682 9.046 8.300 0.107 0.000 0.460 42 T N 2.939 117.616 114.554 0.205 0.000 2.886 42 T HA 0.728 nan 4.350 nan 0.000 0.292 42 T C -1.027 173.757 174.700 0.141 0.000 1.012 42 T CA -0.328 61.853 62.100 0.135 0.000 0.982 42 T CB 1.781 70.698 68.868 0.081 0.000 1.018 42 T HN 0.313 8.690 8.240 0.228 0.000 0.451 43 M N 6.150 125.827 119.600 0.127 0.000 2.324 43 M HA 0.353 nan 4.480 nan 0.000 0.288 43 M C -2.199 174.183 176.300 0.137 0.000 1.097 43 M CA -0.250 55.134 55.300 0.141 0.000 0.928 43 M CB 5.056 37.748 32.600 0.152 0.000 1.648 43 M HN 0.668 9.030 8.290 0.121 0.000 0.460 44 V N 2.838 122.821 119.914 0.116 0.000 2.472 44 V HA 0.684 nan 4.120 nan 0.000 0.290 44 V C -0.884 175.246 176.094 0.060 0.000 1.037 44 V CA -1.024 61.325 62.300 0.081 0.000 0.908 44 V CB 1.284 33.143 31.823 0.059 0.000 0.985 44 V HN 0.639 8.899 8.190 0.117 0.000 0.454 45 I N 7.457 128.028 120.570 0.002 0.000 2.428 45 I HA 0.169 nan 4.170 nan 0.000 0.289 45 I C -0.807 175.241 176.117 -0.115 0.000 1.019 45 I CA 0.089 61.309 61.300 -0.133 0.000 1.351 45 I CB 0.790 38.621 38.000 -0.281 0.000 1.412 45 I HN 0.667 8.888 8.210 0.018 0.000 0.513 46 E N 6.715 126.830 120.200 -0.140 0.000 2.244 46 E HA 0.316 nan 4.350 nan 0.000 0.260 46 E C -1.551 174.977 176.600 -0.119 0.000 0.884 46 E CA -1.829 54.518 56.400 -0.089 0.000 0.777 46 E CB 2.381 32.056 29.700 -0.041 0.000 1.197 46 E HN 0.714 8.856 8.360 -0.178 0.111 0.416 47 E N 5.948 126.099 120.200 -0.082 0.000 2.194 47 E HA 0.254 nan 4.350 nan 0.000 0.284 47 E C -1.104 175.472 176.600 -0.038 0.000 1.035 47 E CA 0.310 56.671 56.400 -0.065 0.000 0.836 47 E CB 0.873 30.572 29.700 -0.002 0.000 1.070 47 E HN -0.240 8.330 8.360 -0.048 -0.239 0.401 48 K N 3.142 123.504 120.400 -0.062 0.000 2.551 48 K HA 0.311 nan 4.320 nan 0.000 0.269 48 K C -1.953 174.556 176.600 -0.152 0.000 0.949 48 K CA -1.641 54.599 56.287 -0.077 0.000 0.849 48 K CB 2.989 35.449 32.500 -0.066 0.000 1.411 48 K HN 0.503 8.703 8.250 -0.082 0.000 0.432 49 K N 2.193 122.470 120.400 -0.204 0.000 2.298 49 K HA 0.466 nan 4.320 nan 0.000 0.280 49 K C -0.484 175.992 176.600 -0.206 0.000 1.032 49 K CA 0.326 56.426 56.287 -0.311 0.000 0.958 49 K CB 0.737 33.056 32.500 -0.302 0.000 0.978 49 K HN 0.111 8.269 8.250 -0.152 0.000 0.472 50 I N -1.781 118.652 120.570 -0.230 0.000 2.608 50 I HA 0.442 nan 4.170 nan 0.000 0.295 50 I C -1.634 174.352 176.117 -0.219 0.000 1.049 50 I CA -1.459 59.729 61.300 -0.185 0.000 1.063 50 I CB 3.299 41.200 38.000 -0.165 0.000 1.248 50 I HN 0.371 8.408 8.210 -0.288 0.000 0.424 51 V N 5.929 125.741 119.914 -0.169 0.000 2.364 51 V HA 0.380 nan 4.120 nan 0.000 0.272 51 V C 0.121 176.105 176.094 -0.183 0.000 1.036 51 V CA 0.055 62.253 62.300 -0.170 0.000 0.880 51 V CB 0.222 31.980 31.823 -0.109 0.000 0.991 51 V HN 0.130 8.242 8.190 -0.130 0.000 0.460 52 I N 1.151 121.558 120.570 -0.271 0.000 3.728 52 I HA 0.351 nan 4.170 nan 0.000 0.307 52 I C -0.973 175.037 176.117 -0.178 0.000 1.276 52 I CA 0.285 61.421 61.300 -0.273 0.000 1.285 52 I CB 0.752 38.449 38.000 -0.504 0.000 1.038 52 I HN 0.914 8.927 8.210 -0.328 0.000 0.445 53 D N -1.472 118.848 120.400 -0.133 0.000 2.615 53 D HA 0.086 nan 4.640 nan 0.000 0.267 53 D C -1.225 175.064 176.300 -0.019 0.000 1.236 53 D CA -0.932 53.047 54.000 -0.035 0.000 0.839 53 D CB 1.894 42.725 40.800 0.052 0.000 1.380 53 D HN -0.746 7.533 8.370 -0.152 0.000 0.433 54 D N -3.158 117.247 120.400 0.008 0.000 2.378 54 D HA -0.153 nan 4.640 nan 0.000 0.227 54 D C -0.141 176.171 176.300 0.020 0.000 1.012 54 D CA 0.849 54.854 54.000 0.009 0.000 0.905 54 D CB -0.940 39.867 40.800 0.012 0.000 0.895 54 D HN 0.312 8.694 8.370 0.019 0.000 0.532 55 A N -1.900 120.943 122.820 0.039 0.000 2.307 55 A HA 0.154 nan 4.320 nan 0.000 0.218 55 A C 0.546 178.157 177.584 0.044 0.000 1.228 55 A CA -0.373 51.699 52.037 0.058 0.000 0.857 55 A CB -0.168 18.900 19.000 0.113 0.000 0.897 55 A HN -0.542 7.778 8.150 0.044 -0.144 0.495 56 G N -1.605 107.200 108.800 0.008 0.000 2.143 56 G HA2 -0.356 nan 3.960 nan 0.000 0.248 56 G HA3 -0.356 nan 3.960 nan 0.000 0.248 56 G C -0.262 174.618 174.900 -0.033 0.000 0.991 56 G CA 0.209 45.300 45.100 -0.015 0.000 0.689 56 G HN -0.433 7.772 8.290 -0.003 0.084 0.522 57 T N 3.193 117.713 114.554 -0.057 0.000 2.853 57 T HA -0.121 nan 4.350 nan 0.000 0.298 57 T C -0.832 173.735 174.700 -0.222 0.000 0.978 57 T CA 2.087 64.105 62.100 -0.136 0.000 1.152 57 T CB 0.242 68.923 68.868 -0.313 0.000 0.914 57 T HN -0.298 8.191 8.240 -0.039 -0.272 0.539 58 E N 5.144 125.241 120.200 -0.172 0.000 2.212 58 E HA 0.767 nan 4.350 nan 0.000 0.270 58 E C -1.454 175.004 176.600 -0.237 0.000 0.956 58 E CA -0.884 55.393 56.400 -0.204 0.000 0.825 58 E CB 2.723 32.344 29.700 -0.132 0.000 1.167 58 E HN 0.037 8.343 8.360 -0.090 0.000 0.400 59 V N 0.934 120.648 119.914 -0.333 0.000 2.789 59 V HA 0.340 nan 4.120 nan 0.000 0.311 59 V C -1.497 174.442 176.094 -0.258 0.000 1.073 59 V CA -1.621 60.477 62.300 -0.337 0.000 0.921 59 V CB 4.069 35.426 31.823 -0.777 0.000 1.009 59 V HN 0.565 8.546 8.190 -0.349 0.000 0.426 60 H N 5.774 124.771 119.070 -0.122 0.000 2.914 60 H HA 0.309 nan 4.556 nan 0.000 0.264 60 H C -0.789 174.452 175.328 -0.144 0.000 1.433 60 H CA -0.232 55.761 56.048 -0.092 0.000 1.342 60 H CB -0.866 28.876 29.762 -0.034 0.000 1.582 60 H HN 0.294 8.651 8.280 0.128 0.000 0.525 61 A N 4.043 126.797 122.820 -0.110 0.000 2.386 61 A HA 0.152 nan 4.320 nan 0.000 0.248 61 A C -1.616 175.881 177.584 -0.145 0.000 1.082 61 A CA -0.309 51.668 52.037 -0.100 0.000 0.789 61 A CB 1.729 20.684 19.000 -0.075 0.000 1.025 61 A HN 0.575 8.628 8.150 -0.161 0.000 0.490 62 M N 1.697 121.176 119.600 -0.202 0.000 2.016 62 M HA 0.240 nan 4.480 nan 0.000 0.315 62 M C -1.681 174.424 176.300 -0.325 0.000 0.930 62 M CA -0.778 54.330 55.300 -0.322 0.000 0.899 62 M CB 0.892 33.231 32.600 -0.435 0.000 1.401 62 M HN -0.032 8.162 8.290 -0.161 0.000 0.386 63 A N 2.895 125.565 122.820 -0.250 0.000 2.276 63 A HA 0.534 nan 4.320 nan 0.000 0.316 63 A C -1.515 175.983 177.584 -0.143 0.000 1.229 63 A CA -1.539 50.407 52.037 -0.152 0.000 0.851 63 A CB 2.171 21.148 19.000 -0.038 0.000 1.165 63 A HN 0.774 8.698 8.150 -0.216 0.096 0.513 64 F N 2.833 122.785 119.950 0.003 0.000 2.504 64 F HA -0.133 nan 4.527 nan 0.000 0.369 64 F C 0.604 176.438 175.800 0.057 0.000 1.082 64 F CA 1.092 59.112 58.000 0.035 0.000 1.216 64 F CB 0.162 39.242 39.000 0.133 0.000 1.108 64 F HN 0.408 8.770 8.300 0.105 0.000 0.554 65 N N 3.886 122.723 118.700 0.228 0.000 2.753 65 N HA -0.391 nan 4.740 nan 0.000 0.251 65 N C 0.110 175.689 175.510 0.115 0.000 1.097 65 N CA 1.088 54.236 53.050 0.164 0.000 0.786 65 N CB -0.438 38.164 38.487 0.192 0.000 1.137 65 N HN 0.868 9.274 8.380 0.208 0.099 0.566 66 G N -6.400 102.447 108.800 0.078 0.000 2.179 66 G HA2 -0.447 nan 3.960 nan 0.000 0.260 66 G HA3 -0.447 nan 3.960 nan 0.000 0.260 66 G C -1.357 173.573 174.900 0.050 0.000 0.977 66 G CA 0.706 45.833 45.100 0.044 0.000 0.641 66 G HN -0.201 7.981 8.290 0.066 0.147 0.533 67 T N -4.277 110.328 114.554 0.086 0.000 2.942 67 T HA 0.360 nan 4.350 nan 0.000 0.289 67 T C -2.161 172.592 174.700 0.089 0.000 1.044 67 T CA -2.555 59.594 62.100 0.081 0.000 1.023 67 T CB 2.848 71.776 68.868 0.101 0.000 1.123 67 T HN -0.642 7.617 8.240 0.121 0.053 0.512 68 V N 1.146 121.099 119.914 0.066 0.000 2.409 68 V HA 0.458 nan 4.120 nan 0.000 0.290 68 V C -1.755 174.349 176.094 0.017 0.000 1.017 68 V CA -3.967 58.372 62.300 0.065 0.000 0.841 68 V CB 1.167 33.054 31.823 0.107 0.000 1.003 68 V HN 0.334 8.555 8.190 0.052 0.000 0.426 69 P HA 0.432 nan 4.420 nan 0.000 0.277 69 P C -0.646 176.736 177.300 0.138 0.000 1.271 69 P CA -1.383 61.739 63.100 0.036 0.000 0.795 69 P CB 1.808 33.495 31.700 -0.022 0.000 1.101 70 G N -1.336 107.586 108.800 0.203 0.000 2.636 70 G HA2 0.063 nan 3.960 nan 0.000 0.246 70 G HA3 0.063 nan 3.960 nan 0.000 0.246 70 G C -1.359 173.723 174.900 0.302 0.000 1.216 70 G CA -1.165 44.123 45.100 0.313 0.000 0.854 70 G HN 0.386 8.666 8.290 0.164 0.108 0.572 71 P HA -0.057 nan 4.420 nan 0.000 0.272 71 P C -1.620 175.789 177.300 0.181 0.000 1.223 71 P CA -0.461 62.798 63.100 0.265 0.000 0.784 71 P CB 0.779 32.618 31.700 0.233 0.000 0.923 72 L N 0.954 122.214 121.223 0.061 0.000 2.319 72 L HA 0.137 nan 4.340 nan 0.000 0.280 72 L C -1.370 175.448 176.870 -0.086 0.000 1.099 72 L CA -0.451 54.281 54.840 -0.180 0.000 0.828 72 L CB 1.153 42.993 42.059 -0.364 0.000 1.150 72 L HN 0.210 8.537 8.230 0.161 0.000 0.442 73 M N 6.188 125.710 119.600 -0.131 0.000 2.238 73 M HA 0.250 nan 4.480 nan 0.000 0.350 73 M C -1.722 174.526 176.300 -0.086 0.000 1.138 73 M CA -0.389 54.770 55.300 -0.235 0.000 1.040 73 M CB 1.788 33.903 32.600 -0.809 0.000 1.639 73 M HN -0.299 7.938 8.290 -0.087 0.000 0.451 74 V N 2.830 122.847 119.914 0.172 0.000 2.444 74 V HA 0.793 nan 4.120 nan 0.000 0.294 74 V C -0.963 175.270 176.094 0.232 0.000 1.022 74 V CA -1.198 61.118 62.300 0.027 0.000 0.850 74 V CB 0.637 32.261 31.823 -0.331 0.000 0.992 74 V HN 0.218 8.881 8.190 0.789 0.000 0.426 75 V N 2.439 122.395 119.914 0.069 0.000 3.156 75 V HA 0.832 nan 4.120 nan 0.000 0.310 75 V C -1.808 174.247 176.094 -0.065 0.000 1.234 75 V CA -3.059 59.301 62.300 0.099 0.000 1.065 75 V CB 3.515 35.382 31.823 0.073 0.000 1.088 75 V HN 0.679 8.859 8.190 -0.018 0.000 0.451 76 H N -1.000 118.103 119.070 0.054 0.000 2.651 76 H HA 0.637 nan 4.556 nan 0.000 0.353 76 H C -1.006 174.334 175.328 0.020 0.000 1.178 76 H CA -1.741 54.336 56.048 0.049 0.000 1.224 76 H CB 3.041 32.830 29.762 0.043 0.000 1.702 76 H HN 0.022 8.725 8.280 0.219 -0.292 0.550 77 Q N 0.373 120.261 119.800 0.147 0.000 2.286 77 Q HA -0.505 nan 4.340 nan 0.000 0.290 77 Q C 0.270 176.285 176.000 0.025 0.000 1.049 77 Q CA 2.456 58.303 55.803 0.074 0.000 0.923 77 Q CB 0.313 29.106 28.738 0.091 0.000 1.183 77 Q HN 0.313 8.694 8.270 0.184 0.000 0.383 78 D N 4.219 124.585 120.400 -0.056 0.000 3.006 78 D HA -0.418 nan 4.640 nan 0.000 0.205 78 D C -0.433 175.748 176.300 -0.198 0.000 1.075 78 D CA 2.329 56.251 54.000 -0.130 0.000 1.000 78 D CB -0.675 40.094 40.800 -0.051 0.000 1.097 78 D HN 0.888 9.100 8.370 -0.066 0.117 0.426 79 D N -1.087 119.225 120.400 -0.147 0.000 2.433 79 D HA 0.432 nan 4.640 nan 0.000 0.255 79 D C -0.871 175.207 176.300 -0.370 0.000 1.226 79 D CA -0.019 53.925 54.000 -0.094 0.000 1.015 79 D CB 1.392 42.192 40.800 -0.001 0.000 1.091 79 D HN -0.618 7.625 8.370 -0.092 0.072 0.527 80 Y N -3.293 116.911 120.300 -0.160 0.000 2.393 80 Y HA 0.579 nan 4.550 nan 0.000 0.341 80 Y C -1.084 174.606 175.900 -0.349 0.000 0.988 80 Y CA -1.206 56.731 58.100 -0.271 0.000 1.078 80 Y CB 3.004 41.352 38.460 -0.185 0.000 1.203 80 Y HN 0.108 8.485 8.280 0.162 0.000 0.453 81 L N 2.386 123.265 121.223 -0.572 0.000 2.287 81 L HA 0.570 nan 4.340 nan 0.000 0.287 81 L C -2.264 174.378 176.870 -0.379 0.000 1.022 81 L CA -1.268 53.267 54.840 -0.508 0.000 0.814 81 L CB 2.304 43.787 42.059 -0.960 0.000 1.217 81 L HN 0.701 8.362 8.230 -0.949 0.000 0.420 82 E N 7.614 127.753 120.200 -0.101 0.000 2.145 82 E HA 0.596 nan 4.350 nan 0.000 0.262 82 E C -2.630 174.006 176.600 0.061 0.000 0.883 82 E CA -1.601 54.778 56.400 -0.035 0.000 0.748 82 E CB 3.054 32.735 29.700 -0.033 0.000 1.140 82 E HN 0.705 9.050 8.360 -0.025 0.000 0.417 83 L N 7.401 128.679 121.223 0.091 0.000 2.307 83 L HA 0.670 nan 4.340 nan 0.000 0.284 83 L C -2.036 174.908 176.870 0.123 0.000 1.023 83 L CA -1.289 53.644 54.840 0.155 0.000 0.810 83 L CB 2.893 45.085 42.059 0.221 0.000 1.231 83 L HN 0.807 9.078 8.230 0.069 0.000 0.423 84 T N 8.510 123.130 114.554 0.110 0.000 2.753 84 T HA 0.415 nan 4.350 nan 0.000 0.297 84 T C -1.983 172.778 174.700 0.102 0.000 0.981 84 T CA 0.255 62.407 62.100 0.088 0.000 0.956 84 T CB -0.058 68.848 68.868 0.064 0.000 0.936 84 T HN 0.686 9.001 8.240 0.124 0.000 0.463 85 L N 8.269 129.556 121.223 0.107 0.000 2.295 85 L HA 0.906 nan 4.340 nan 0.000 0.285 85 L C -2.374 174.559 176.870 0.105 0.000 1.035 85 L CA -1.401 53.513 54.840 0.122 0.000 0.806 85 L CB 2.917 45.063 42.059 0.145 0.000 1.214 85 L HN 0.503 8.795 8.230 0.103 0.000 0.426 86 I N 5.416 126.046 120.570 0.101 0.000 2.436 86 I HA 0.344 nan 4.170 nan 0.000 0.289 86 I C -2.496 173.665 176.117 0.074 0.000 1.010 86 I CA -1.115 60.232 61.300 0.080 0.000 1.098 86 I CB 2.906 40.946 38.000 0.066 0.000 1.266 86 I HN 0.801 9.079 8.210 0.113 0.000 0.434 87 N N 7.892 126.638 118.700 0.078 0.000 2.621 87 N HA 0.534 nan 4.740 nan 0.000 0.237 87 N C -2.832 172.720 175.510 0.070 0.000 0.997 87 N CA -3.396 49.707 53.050 0.089 0.000 0.918 87 N CB 1.892 40.461 38.487 0.136 0.000 1.122 87 N HN 0.520 8.946 8.380 0.075 0.000 0.510 88 P HA 0.025 nan 4.420 nan 0.000 0.268 88 P C 0.513 177.840 177.300 0.045 0.000 1.208 88 P CA -0.056 63.070 63.100 0.043 0.000 0.777 88 P CB 0.594 32.314 31.700 0.033 0.000 0.875 89 E N 0.528 120.750 120.200 0.037 0.000 2.333 89 E HA -0.222 nan 4.350 nan 0.000 0.198 89 E C -0.167 176.453 176.600 0.033 0.000 1.007 89 E CA 2.506 58.926 56.400 0.033 0.000 0.845 89 E CB -1.110 28.606 29.700 0.027 0.000 0.766 89 E HN 0.395 8.775 8.360 0.033 0.000 0.507 90 T N -7.409 107.165 114.554 0.033 0.000 3.072 90 T HA -0.096 nan 4.350 nan 0.000 0.266 90 T C 0.553 175.277 174.700 0.039 0.000 1.127 90 T CA 0.241 62.360 62.100 0.032 0.000 1.107 90 T CB -0.494 68.389 68.868 0.026 0.000 0.910 90 T HN -0.272 7.934 8.240 0.032 0.054 0.513 91 N N 1.279 120.009 118.700 0.050 0.000 2.463 91 N HA 0.077 nan 4.740 nan 0.000 0.270 91 N C 0.513 176.059 175.510 0.061 0.000 1.205 91 N CA -0.405 52.688 53.050 0.072 0.000 0.974 91 N CB 1.460 40.017 38.487 0.118 0.000 1.197 91 N HN -0.461 7.774 8.380 0.050 0.176 0.504 92 T N -3.920 110.670 114.554 0.061 0.000 2.985 92 T HA 0.188 nan 4.350 nan 0.000 0.254 92 T C -0.036 174.666 174.700 0.005 0.000 1.021 92 T CA -0.006 62.115 62.100 0.035 0.000 0.957 92 T CB 1.053 69.946 68.868 0.042 0.000 1.047 92 T HN 0.228 9.022 8.240 0.081 -0.505 0.511 93 L N 0.271 121.473 121.223 -0.035 0.000 2.333 93 L HA 0.307 nan 4.340 nan 0.000 0.269 93 L C -1.084 175.565 176.870 -0.370 0.000 1.010 93 L CA -1.596 53.139 54.840 -0.175 0.000 0.818 93 L CB 2.554 44.493 42.059 -0.199 0.000 1.306 93 L HN -0.472 8.030 8.230 0.025 -0.257 0.430 94 M N 0.385 119.814 119.600 -0.285 0.000 2.242 94 M HA -0.013 nan 4.480 nan 0.000 0.344 94 M C -1.442 174.607 176.300 -0.417 0.000 1.140 94 M CA 0.248 55.412 55.300 -0.227 0.000 1.160 94 M CB 0.445 32.979 32.600 -0.109 0.000 1.491 94 M HN -0.164 8.016 8.290 -0.184 0.000 0.459 95 H N 2.859 121.950 119.070 0.035 0.000 2.977 95 H HA 0.605 nan 4.556 nan 0.000 0.350 95 H C -1.950 173.398 175.328 0.033 0.000 1.238 95 H CA -0.854 55.214 56.048 0.033 0.000 1.124 95 H CB 4.619 34.386 29.762 0.008 0.000 1.866 95 H HN 0.349 8.656 8.280 0.045 0.000 0.550 96 N N -1.128 117.691 118.700 0.198 0.000 3.449 96 N HA 0.540 nan 4.740 nan 0.000 0.312 96 N C -1.967 173.658 175.510 0.192 0.000 1.582 96 N CA -0.948 52.192 53.050 0.150 0.000 0.850 96 N CB 2.790 41.324 38.487 0.079 0.000 1.822 96 N HN -0.104 8.413 8.380 0.228 0.000 0.577 97 I N -0.590 120.038 120.570 0.097 0.000 2.644 97 I HA 0.055 nan 4.170 nan 0.000 0.291 97 I C -2.208 173.818 176.117 -0.152 0.000 1.180 97 I CA -0.808 60.477 61.300 -0.024 0.000 1.040 97 I CB 3.386 41.272 38.000 -0.190 0.000 1.255 97 I HN 0.153 8.406 8.210 0.070 0.000 0.422 98 D N 7.972 128.193 120.400 -0.297 0.000 2.381 98 D HA 0.281 nan 4.640 nan 0.000 0.235 98 D C -1.657 174.443 176.300 -0.333 0.000 1.068 98 D CA -2.093 51.740 54.000 -0.280 0.000 0.832 98 D CB 1.494 42.063 40.800 -0.385 0.000 1.101 98 D HN 0.665 8.711 8.370 -0.353 0.113 0.515 99 F N 5.018 124.842 119.950 -0.211 0.000 2.371 99 F HA 0.305 nan 4.527 nan 0.000 0.363 99 F C 1.072 176.773 175.800 -0.166 0.000 1.122 99 F CA -0.685 57.176 58.000 -0.232 0.000 1.129 99 F CB 1.026 39.732 39.000 -0.491 0.000 1.173 99 F HN 0.748 8.967 8.300 0.053 0.113 0.489 100 H N 7.365 126.462 119.070 0.045 0.000 2.518 100 H HA -0.292 nan 4.556 nan 0.000 0.289 100 H C 0.094 175.340 175.328 -0.138 0.000 1.051 100 H CA 1.819 57.899 56.048 0.055 0.000 1.280 100 H CB -0.208 29.694 29.762 0.232 0.000 1.380 100 H HN 0.565 8.929 8.280 0.141 0.000 0.566 101 A N -3.421 119.206 122.820 -0.321 0.000 2.119 101 A HA -0.045 nan 4.320 nan 0.000 0.216 101 A C -1.088 176.026 177.584 -0.783 0.000 1.152 101 A CA 0.682 52.065 52.037 -1.089 0.000 0.708 101 A CB 0.566 19.000 19.000 -0.942 0.000 0.805 101 A HN 0.030 8.089 8.150 -0.074 0.047 0.460 102 A N -2.243 120.085 122.820 -0.819 0.000 2.279 102 A HA 0.288 nan 4.320 nan 0.000 0.303 102 A C -0.542 176.823 177.584 -0.365 0.000 1.108 102 A CA -0.812 50.709 52.037 -0.861 0.000 0.830 102 A CB 1.152 19.374 19.000 -1.296 0.000 1.106 102 A HN -0.624 6.980 8.150 -0.619 0.175 0.493 103 T N 3.311 117.726 114.554 -0.231 0.000 2.791 103 T HA 0.228 nan 4.350 nan 0.000 0.288 103 T C -0.086 174.574 174.700 -0.065 0.000 0.999 103 T CA 0.123 62.157 62.100 -0.110 0.000 0.952 103 T CB 0.016 68.846 68.868 -0.064 0.000 0.938 103 T HN 0.416 8.523 8.240 -0.221 0.000 0.444 104 G N 4.064 112.835 108.800 -0.049 0.000 2.484 104 G HA2 -0.164 nan 3.960 nan 0.000 0.685 104 G HA3 -0.164 nan 3.960 nan 0.000 0.685 104 G C -1.594 173.298 174.900 -0.015 0.000 1.294 104 G CA -0.693 44.395 45.100 -0.020 0.000 0.879 104 G HN -0.219 8.039 8.290 -0.054 0.000 0.646 105 A N -0.215 122.606 122.820 0.001 0.000 2.462 105 A HA -0.299 nan 4.320 nan 0.000 0.294 105 A C 0.260 177.849 177.584 0.007 0.000 1.461 105 A CA 0.963 53.006 52.037 0.009 0.000 0.765 105 A CB -1.610 17.401 19.000 0.020 0.000 1.071 105 A HN 0.335 8.488 8.150 0.004 0.000 0.401 106 L N -7.326 113.900 121.223 0.004 0.000 3.678 106 L HA -0.563 nan 4.340 nan 0.000 0.425 106 L C 0.407 177.277 176.870 0.001 0.000 1.240 106 L CA 0.508 55.353 54.840 0.009 0.000 0.876 106 L CB -2.707 39.365 42.059 0.021 0.000 1.766 106 L HN 0.225 8.456 8.230 0.002 0.000 0.917 107 G N -4.414 104.372 108.800 -0.023 0.000 2.155 107 G HA2 -0.430 nan 3.960 nan 0.000 0.257 107 G HA3 -0.430 nan 3.960 nan 0.000 0.257 107 G C 0.094 174.979 174.900 -0.024 0.000 0.983 107 G CA 0.463 45.534 45.100 -0.049 0.000 0.676 107 G HN 0.449 8.721 8.290 -0.032 0.000 0.528 108 G N -2.643 106.160 108.800 0.005 0.000 2.278 108 G HA2 -0.355 nan 3.960 nan 0.000 0.210 108 G HA3 -0.355 nan 3.960 nan 0.000 0.210 108 G C 1.161 176.092 174.900 0.052 0.000 1.000 108 G CA 0.028 45.163 45.100 0.059 0.000 0.635 108 G HN -0.128 7.975 8.290 -0.001 0.186 0.495 109 G N 3.345 112.158 108.800 0.022 0.000 2.469 109 G HA2 -0.338 nan 3.960 nan 0.000 0.220 109 G HA3 -0.338 nan 3.960 nan 0.000 0.220 109 G C 1.149 176.068 174.900 0.030 0.000 1.136 109 G CA 1.720 46.833 45.100 0.021 0.000 0.759 109 G HN -0.434 7.791 8.290 0.004 0.068 0.562 110 G N -0.164 108.652 108.800 0.028 0.000 2.509 110 G HA2 -0.095 nan 3.960 nan 0.000 0.218 110 G HA3 -0.095 nan 3.960 nan 0.000 0.218 110 G C 0.575 175.495 174.900 0.032 0.000 1.124 110 G CA 0.710 45.826 45.100 0.026 0.000 0.776 110 G HN -0.392 7.896 8.290 0.024 0.017 0.547 111 L N -2.546 118.702 121.223 0.042 0.000 2.616 111 L HA 0.196 nan 4.340 nan 0.000 0.229 111 L C 0.026 176.931 176.870 0.058 0.000 1.110 111 L CA -0.119 54.750 54.840 0.049 0.000 0.884 111 L CB 1.107 43.200 42.059 0.056 0.000 1.115 111 L HN -0.608 7.480 8.230 0.045 0.169 0.481 112 T N -6.906 107.686 114.554 0.064 0.000 3.228 112 T HA 0.194 nan 4.350 nan 0.000 0.278 112 T C -0.218 174.525 174.700 0.072 0.000 1.014 112 T CA -2.024 60.122 62.100 0.076 0.000 0.904 112 T CB 0.268 69.195 68.868 0.098 0.000 1.110 112 T HN -0.793 7.364 8.240 0.058 0.117 0.541 113 E N 2.343 122.574 120.200 0.052 0.000 2.081 113 E HA 0.016 nan 4.350 nan 0.000 0.270 113 E C -0.540 176.085 176.600 0.043 0.000 1.180 113 E CA 0.347 56.771 56.400 0.041 0.000 0.926 113 E CB -0.754 28.957 29.700 0.020 0.000 1.035 113 E HN -0.136 8.250 8.360 0.044 0.000 0.418 114 I N 1.337 121.943 120.570 0.060 0.000 2.433 114 I HA 0.361 nan 4.170 nan 0.000 0.292 114 I C -1.387 174.759 176.117 0.049 0.000 1.001 114 I CA -2.120 59.215 61.300 0.058 0.000 1.119 114 I CB 1.714 39.761 38.000 0.078 0.000 1.289 114 I HN 0.434 8.692 8.210 0.080 0.000 0.438 115 N N 7.007 125.726 118.700 0.031 0.000 2.434 115 N HA 0.352 nan 4.740 nan 0.000 0.266 115 N C -2.546 172.986 175.510 0.037 0.000 1.223 115 N CA -1.459 51.601 53.050 0.017 0.000 0.972 115 N CB 0.010 38.502 38.487 0.008 0.000 1.207 115 N HN 0.327 9.099 8.380 0.030 -0.374 0.525 116 P HA -0.361 nan 4.420 nan 0.000 0.263 116 P C -0.337 176.985 177.300 0.038 0.000 1.195 116 P CA 1.617 64.745 63.100 0.047 0.000 0.762 116 P CB -0.292 31.430 31.700 0.038 0.000 0.799 117 G N 5.096 113.921 108.800 0.042 0.000 2.179 117 G HA2 -0.379 nan 3.960 nan 0.000 0.220 117 G HA3 -0.379 nan 3.960 nan 0.000 0.220 117 G C -0.945 173.976 174.900 0.036 0.000 0.990 117 G CA -0.261 44.859 45.100 0.034 0.000 0.646 117 G HN 0.847 8.984 8.290 0.050 0.183 0.517 118 E N 0.677 120.903 120.200 0.043 0.000 2.299 118 E HA 0.360 nan 4.350 nan 0.000 0.260 118 E C -1.905 174.727 176.600 0.053 0.000 0.944 118 E CA -1.381 55.045 56.400 0.044 0.000 0.815 118 E CB 3.446 33.170 29.700 0.041 0.000 1.252 118 E HN -0.032 8.308 8.360 0.050 0.050 0.418 119 K N -2.682 117.748 120.400 0.051 0.000 2.522 119 K HA 0.714 nan 4.320 nan 0.000 0.275 119 K C -1.633 175.001 176.600 0.057 0.000 1.006 119 K CA -0.993 55.329 56.287 0.058 0.000 0.890 119 K CB 3.248 35.779 32.500 0.052 0.000 1.475 119 K HN -0.051 8.226 8.250 0.044 0.000 0.441 120 T N -0.331 114.262 114.554 0.065 0.000 2.840 120 T HA 0.310 nan 4.350 nan 0.000 0.317 120 T C -2.383 172.359 174.700 0.070 0.000 1.401 120 T CA -0.377 61.761 62.100 0.064 0.000 1.028 120 T CB 2.520 71.431 68.868 0.072 0.000 1.317 120 T HN 0.218 8.501 8.240 0.072 0.000 0.495 121 I N 3.101 123.709 120.570 0.064 0.000 2.447 121 I HA 0.722 nan 4.170 nan 0.000 0.287 121 I C -1.402 174.760 176.117 0.074 0.000 1.023 121 I CA -0.820 60.520 61.300 0.065 0.000 1.083 121 I CB 2.557 40.582 38.000 0.042 0.000 1.245 121 I HN 0.227 8.471 8.210 0.057 0.000 0.434 122 L N 8.077 129.360 121.223 0.100 0.000 2.346 122 L HA 0.483 nan 4.340 nan 0.000 0.276 122 L C -2.541 174.388 176.870 0.098 0.000 1.006 122 L CA -1.473 53.439 54.840 0.120 0.000 0.817 122 L CB 4.085 46.255 42.059 0.185 0.000 1.272 122 L HN 0.821 9.117 8.230 0.111 0.000 0.421 123 R N 5.464 126.019 120.500 0.092 0.000 2.561 123 R HA 0.713 nan 4.340 nan 0.000 0.297 123 R C -1.533 174.850 176.300 0.138 0.000 0.969 123 R CA -1.004 55.128 56.100 0.052 0.000 0.879 123 R CB 2.679 33.003 30.300 0.040 0.000 1.178 123 R HN 0.205 8.536 8.270 0.101 0.000 0.445 124 F N 1.824 121.756 119.950 -0.030 0.000 2.613 124 F HA 0.334 nan 4.527 nan 0.000 0.310 124 F C -2.553 173.151 175.800 -0.160 0.000 1.085 124 F CA -2.457 55.494 58.000 -0.080 0.000 0.945 124 F CB 3.630 42.524 39.000 -0.178 0.000 1.298 124 F HN 0.569 8.651 8.300 -0.363 0.000 0.455 125 K N 1.508 121.881 120.400 -0.045 0.000 2.258 125 K HA 0.196 nan 4.320 nan 0.000 0.284 125 K C -0.140 176.372 176.600 -0.146 0.000 1.051 125 K CA -0.850 55.156 56.287 -0.470 0.000 0.923 125 K CB 0.963 33.185 32.500 -0.463 0.000 1.046 125 K HN 0.295 8.623 8.250 0.131 0.000 0.474 126 A N 8.425 131.078 122.820 -0.278 0.000 3.037 126 A HA 0.285 nan 4.320 nan 0.000 0.272 126 A C 0.369 177.905 177.584 -0.080 0.000 1.723 126 A CA -0.438 51.551 52.037 -0.080 0.000 1.413 126 A CB -1.204 17.718 19.000 -0.131 0.000 1.112 126 A HN 0.819 8.682 8.150 -0.478 0.000 0.606 127 T N -2.182 112.334 114.554 -0.063 0.000 2.962 127 T HA -0.198 nan 4.350 nan 0.000 0.270 127 T C 0.290 174.996 174.700 0.010 0.000 1.088 127 T CA 1.656 63.731 62.100 -0.041 0.000 1.127 127 T CB 0.037 68.883 68.868 -0.037 0.000 0.883 127 T HN 0.103 8.278 8.240 -0.042 0.040 0.493 128 K N 0.503 120.919 120.400 0.027 0.000 2.323 128 K HA 0.497 nan 4.320 nan 0.000 0.259 128 K C -2.759 173.988 176.600 0.245 0.000 0.947 128 K CA -3.284 53.084 56.287 0.135 0.000 0.819 128 K CB 1.816 34.433 32.500 0.196 0.000 1.109 128 K HN -0.330 7.865 8.250 -0.036 0.034 0.429 129 P HA 0.065 nan 4.420 nan 0.000 0.286 129 P C -1.333 176.000 177.300 0.056 0.000 1.269 129 P CA -0.891 62.358 63.100 0.249 0.000 0.787 129 P CB 0.804 32.660 31.700 0.260 0.000 0.920 130 G N 0.399 109.110 108.800 -0.148 0.000 2.359 130 G HA2 -0.045 nan 3.960 nan 0.000 0.293 130 G HA3 -0.045 nan 3.960 nan 0.000 0.293 130 G C -2.523 171.955 174.900 -0.704 0.000 1.300 130 G CA 0.273 44.637 45.100 -1.226 0.000 0.888 130 G HN 0.111 8.403 8.290 0.180 0.106 0.541 131 V N -4.547 114.857 119.914 -0.849 0.000 2.481 131 V HA 1.019 nan 4.120 nan 0.000 0.286 131 V C -1.449 174.354 176.094 -0.486 0.000 1.042 131 V CA -2.914 59.166 62.300 -0.365 0.000 0.928 131 V CB 0.198 31.894 31.823 -0.212 0.000 0.986 131 V HN 0.444 7.880 8.190 -1.086 0.102 0.462 132 F N 4.117 124.031 119.950 -0.060 0.000 2.588 132 F HA 0.571 nan 4.527 nan 0.000 0.314 132 F C -0.937 174.859 175.800 -0.008 0.000 1.069 132 F CA -1.485 56.524 58.000 0.015 0.000 0.931 132 F CB 4.166 43.211 39.000 0.076 0.000 1.260 132 F HN 0.525 8.960 8.300 0.226 0.000 0.465 133 V N 0.692 120.704 119.914 0.164 0.000 2.732 133 V HA 0.391 nan 4.120 nan 0.000 0.297 133 V C -1.283 174.704 176.094 -0.178 0.000 1.060 133 V CA -0.013 62.235 62.300 -0.085 0.000 1.038 133 V CB 0.395 32.136 31.823 -0.137 0.000 1.003 133 V HN 0.893 9.248 8.190 0.275 0.000 0.481 134 Y N 1.806 121.962 120.300 -0.240 0.000 2.512 134 Y HA 1.018 nan 4.550 nan 0.000 0.348 134 Y C -2.776 172.958 175.900 -0.277 0.000 0.990 134 Y CA -2.976 54.857 58.100 -0.446 0.000 1.033 134 Y CB 2.319 40.333 38.460 -0.745 0.000 1.259 134 Y HN 0.434 8.320 8.280 -0.486 0.102 0.461 135 H N -3.277 115.770 119.070 -0.037 0.000 3.003 135 H HA 0.454 nan 4.556 nan 0.000 0.327 135 H C -2.121 173.360 175.328 0.255 0.000 1.353 135 H CA -1.399 54.745 56.048 0.159 0.000 1.142 135 H CB 2.232 32.018 29.762 0.039 0.000 1.864 135 H HN 0.614 8.600 8.280 -0.490 0.000 0.529 136 C N 1.224 120.817 119.300 0.488 0.000 2.605 136 C HA 0.298 nan 4.460 nan 0.000 0.404 136 C C -1.286 173.886 174.990 0.304 0.000 1.284 136 C CA -0.883 58.337 59.018 0.337 0.000 2.199 136 C CB 0.157 28.064 27.740 0.278 0.000 2.647 136 C HN 0.027 8.604 8.230 0.579 0.000 0.604 137 A N 6.545 129.457 122.820 0.153 0.000 3.307 137 A HA 0.467 nan 4.320 nan 0.000 0.289 137 A C -3.081 174.513 177.584 0.016 0.000 1.138 137 A CA -1.475 50.640 52.037 0.130 0.000 0.860 137 A CB 0.562 19.662 19.000 0.167 0.000 1.318 137 A HN 0.811 9.470 8.150 0.109 -0.443 0.551 138 P HA 0.358 nan 4.420 nan 0.000 0.276 138 P C -2.489 174.768 177.300 -0.072 0.000 1.243 138 P CA -1.604 61.407 63.100 -0.148 0.000 0.768 138 P CB -0.303 31.169 31.700 -0.379 0.000 0.856 139 P HA -0.274 nan 4.420 nan 0.000 0.260 139 P C 0.199 177.499 177.300 0.001 0.000 1.172 139 P CA 1.390 64.490 63.100 -0.000 0.000 0.760 139 P CB -0.265 31.435 31.700 -0.000 0.000 0.773 140 G N 3.597 112.414 108.800 0.027 0.000 2.199 140 G HA2 -0.261 nan 3.960 nan 0.000 0.254 140 G HA3 -0.261 nan 3.960 nan 0.000 0.254 140 G C -0.286 174.664 174.900 0.083 0.000 0.982 140 G CA 0.061 45.186 45.100 0.041 0.000 0.632 140 G HN 0.338 8.651 8.290 0.038 0.000 0.529 141 M N -1.568 118.087 119.600 0.091 0.000 2.687 141 M HA 0.183 nan 4.480 nan 0.000 0.413 141 M C 0.747 177.192 176.300 0.242 0.000 1.216 141 M CA -0.906 54.532 55.300 0.229 0.000 0.871 141 M CB 0.138 32.864 32.600 0.210 0.000 1.481 141 M HN -0.040 8.195 8.290 0.038 0.078 0.521 142 V N 3.780 123.788 119.914 0.157 0.000 2.214 142 V HA -0.270 nan 4.120 nan 0.000 0.247 142 V C -0.176 176.051 176.094 0.221 0.000 1.051 142 V CA 6.300 68.699 62.300 0.166 0.000 1.003 142 V CB -3.100 28.807 31.823 0.140 0.000 0.635 142 V HN 0.300 8.564 8.190 0.124 0.000 0.447 143 P HA -0.202 nan 4.420 nan 0.000 0.216 143 P C 1.013 178.473 177.300 0.268 0.000 1.150 143 P CA 3.065 66.262 63.100 0.162 0.000 0.837 143 P CB -0.397 31.356 31.700 0.088 0.000 0.786 144 W N -0.331 121.067 121.300 0.163 0.000 2.335 144 W HA -0.356 nan 4.660 nan 0.000 0.311 144 W C 1.528 178.189 176.519 0.236 0.000 1.213 144 W CA 3.197 60.668 57.345 0.210 0.000 1.274 144 W CB -0.617 29.052 29.460 0.350 0.000 1.148 144 W HN -0.225 8.242 8.180 0.494 0.010 0.498 145 H N -2.076 117.026 119.070 0.052 0.000 2.357 145 H HA -0.387 nan 4.556 nan 0.000 0.301 145 H C 2.594 177.900 175.328 -0.036 0.000 1.082 145 H CA 4.222 60.200 56.048 -0.117 0.000 1.342 145 H CB 0.424 30.192 29.762 0.010 0.000 1.389 145 H HN -0.504 8.141 8.280 0.608 0.000 0.511 146 V N -0.561 119.455 119.914 0.170 0.000 2.343 146 V HA -0.296 nan 4.120 nan 0.000 0.247 146 V C 2.505 178.630 176.094 0.052 0.000 1.051 146 V CA 4.537 66.891 62.300 0.090 0.000 1.036 146 V CB -0.351 31.476 31.823 0.006 0.000 0.654 146 V HN -0.160 8.168 8.190 0.231 0.000 0.451 147 V N -7.154 112.820 119.914 0.099 0.000 3.573 147 V HA 0.009 nan 4.120 nan 0.000 0.270 147 V C 0.223 176.451 176.094 0.224 0.000 1.221 147 V CA 1.509 63.903 62.300 0.157 0.000 1.163 147 V CB -1.724 30.278 31.823 0.298 0.000 0.847 147 V HN 0.238 8.506 8.190 0.130 0.000 0.468 148 S N -0.046 115.709 115.700 0.091 0.000 2.582 148 S HA 0.255 nan 4.470 nan 0.000 0.234 148 S C -0.074 174.602 174.600 0.127 0.000 0.961 148 S CA -0.184 58.060 58.200 0.074 0.000 0.953 148 S CB 0.629 63.645 63.200 -0.307 0.000 0.800 148 S HN -0.547 7.570 8.310 0.006 0.197 0.471 149 G N -0.115 108.755 108.800 0.118 0.000 2.143 149 G HA2 -0.443 nan 3.960 nan 0.000 0.249 149 G HA3 -0.443 nan 3.960 nan 0.000 0.249 149 G C -0.629 174.290 174.900 0.032 0.000 0.981 149 G CA 0.569 45.711 45.100 0.069 0.000 0.665 149 G HN -0.347 7.887 8.290 0.070 0.097 0.528 150 M N 3.146 122.747 119.600 0.002 0.000 3.422 150 M HA -0.037 nan 4.480 nan 0.000 0.248 150 M C -2.575 173.896 176.300 0.286 0.000 1.433 150 M CA -0.452 54.849 55.300 0.002 0.000 1.592 150 M CB -1.343 31.155 32.600 -0.170 0.000 1.078 150 M HN -0.581 7.663 8.290 -0.013 0.039 0.578 151 N N -1.370 117.509 118.700 0.299 0.000 2.961 151 N HA 0.701 nan 4.740 nan 0.000 0.245 151 N C -1.930 173.496 175.510 -0.139 0.000 1.404 151 N CA -0.558 52.580 53.050 0.147 0.000 0.880 151 N CB 3.206 41.722 38.487 0.049 0.000 1.461 151 N HN -0.328 8.150 8.380 0.240 0.046 0.510 152 G N -2.998 105.367 108.800 -0.725 0.000 2.604 152 G HA2 0.454 nan 3.960 nan 0.000 0.242 152 G HA3 0.454 nan 3.960 nan 0.000 0.242 152 G C -3.226 171.101 174.900 -0.954 0.000 1.208 152 G CA -0.278 44.325 45.100 -0.828 0.000 0.912 152 G HN 0.756 8.543 8.290 -0.838 0.000 0.502 153 A N -2.166 120.135 122.820 -0.865 0.000 2.610 153 A HA 1.036 nan 4.320 nan 0.000 0.291 153 A C -2.444 175.055 177.584 -0.141 0.000 1.086 153 A CA -0.678 51.099 52.037 -0.433 0.000 0.677 153 A CB 3.222 21.965 19.000 -0.429 0.000 1.278 153 A HN -0.084 7.626 8.150 -0.734 0.000 0.414 154 I N -5.835 114.762 120.570 0.046 0.000 3.042 154 I HA 1.018 nan 4.170 nan 0.000 0.310 154 I C -2.539 173.603 176.117 0.042 0.000 1.117 154 I CA -2.320 59.017 61.300 0.061 0.000 1.003 154 I CB 4.508 42.624 38.000 0.194 0.000 1.228 154 I HN 0.634 8.905 8.210 0.101 0.000 0.443 155 M N 2.119 121.717 119.600 -0.002 0.000 2.259 155 M HA 0.592 nan 4.480 nan 0.000 0.304 155 M C -2.355 173.981 176.300 0.060 0.000 1.019 155 M CA -1.300 54.019 55.300 0.031 0.000 0.922 155 M CB 3.768 36.339 32.600 -0.049 0.000 1.600 155 M HN 0.622 8.884 8.290 -0.046 0.000 0.433 156 V N 7.092 127.106 119.914 0.167 0.000 2.277 156 V HA 0.514 nan 4.120 nan 0.000 0.269 156 V C -0.884 175.318 176.094 0.181 0.000 1.036 156 V CA -1.146 61.234 62.300 0.133 0.000 0.821 156 V CB -0.612 31.325 31.823 0.191 0.000 1.052 156 V HN 1.088 9.307 8.190 0.230 0.109 0.462 157 L N 8.085 129.297 121.223 -0.018 0.000 2.417 157 L HA 0.293 nan 4.340 nan 0.000 0.268 157 L C -1.990 174.904 176.870 0.040 0.000 1.158 157 L CA -2.107 52.693 54.840 -0.066 0.000 0.819 157 L CB 0.507 42.360 42.059 -0.344 0.000 1.112 157 L HN 0.534 8.656 8.230 -0.181 0.000 0.458 158 P HA 0.034 nan 4.420 nan 0.000 0.269 158 P C -0.022 177.401 177.300 0.206 0.000 1.215 158 P CA -0.027 63.147 63.100 0.123 0.000 0.780 158 P CB 0.627 32.374 31.700 0.079 0.000 0.898 159 R N 2.412 123.017 120.500 0.175 0.000 2.117 159 R HA -0.269 nan 4.340 nan 0.000 0.243 159 R C 1.273 177.634 176.300 0.102 0.000 1.143 159 R CA 3.017 59.200 56.100 0.139 0.000 0.968 159 R CB -1.047 29.285 30.300 0.054 0.000 0.863 159 R HN 0.589 8.937 8.270 0.130 0.000 0.444 160 E N -2.361 117.908 120.200 0.115 0.000 2.403 160 E HA -0.002 nan 4.350 nan 0.000 0.188 160 E C -0.034 176.643 176.600 0.128 0.000 1.056 160 E CA -1.131 55.346 56.400 0.128 0.000 0.892 160 E CB -1.589 28.207 29.700 0.159 0.000 1.049 160 E HN -0.148 8.253 8.360 0.121 0.032 0.465 161 G N -0.271 108.573 108.800 0.074 0.000 2.782 161 G HA2 -0.438 nan 3.960 nan 0.000 0.228 161 G HA3 -0.438 nan 3.960 nan 0.000 0.228 161 G C -1.393 173.393 174.900 -0.190 0.000 1.372 161 G CA -0.369 44.689 45.100 -0.070 0.000 0.862 161 G HN -0.379 7.813 8.290 0.135 0.179 0.547 162 L N -0.366 120.646 121.223 -0.351 0.000 2.436 162 L HA 0.111 nan 4.340 nan 0.000 0.265 162 L C -0.420 176.143 176.870 -0.510 0.000 1.168 162 L CA 0.028 54.607 54.840 -0.434 0.000 0.815 162 L CB 0.296 42.066 42.059 -0.482 0.000 1.109 162 L HN 0.335 8.384 8.230 -0.301 0.000 0.462 163 H N -0.393 118.607 119.070 -0.117 0.000 2.980 163 H HA 0.634 nan 4.556 nan 0.000 0.367 163 H C -1.614 173.697 175.328 -0.028 0.000 1.206 163 H CA -1.013 54.982 56.048 -0.088 0.000 1.126 163 H CB 4.402 34.136 29.762 -0.046 0.000 1.838 163 H HN -0.057 8.241 8.280 0.030 0.000 0.552 164 D N -0.441 119.934 120.400 -0.041 0.000 2.478 164 D HA 0.075 nan 4.640 nan 0.000 0.274 164 D C 1.906 178.240 176.300 0.056 0.000 1.234 164 D CA -1.601 52.327 54.000 -0.121 0.000 1.069 164 D CB 0.989 41.625 40.800 -0.273 0.000 1.113 164 D HN 0.339 8.673 8.370 -0.059 0.000 0.571 165 G N -3.046 105.787 108.800 0.055 0.000 2.470 165 G HA2 -0.277 nan 3.960 nan 0.000 0.220 165 G HA3 -0.277 nan 3.960 nan 0.000 0.220 165 G C 0.457 175.386 174.900 0.048 0.000 1.121 165 G CA 2.301 47.439 45.100 0.063 0.000 0.766 165 G HN 0.543 8.869 8.290 0.060 0.000 0.553 166 K N 0.238 120.661 120.400 0.040 0.000 2.493 166 K HA 0.221 nan 4.320 nan 0.000 0.207 166 K C -0.646 175.967 176.600 0.022 0.000 1.033 166 K CA -2.005 54.298 56.287 0.026 0.000 1.161 166 K CB -0.538 31.975 32.500 0.022 0.000 0.873 166 K HN -0.679 7.735 8.250 0.042 -0.139 0.491 167 G N -0.994 107.827 108.800 0.034 0.000 2.184 167 G HA2 -0.482 nan 3.960 nan 0.000 0.264 167 G HA3 -0.482 nan 3.960 nan 0.000 0.264 167 G C -0.242 174.736 174.900 0.130 0.000 0.975 167 G CA 0.634 45.749 45.100 0.025 0.000 0.642 167 G HN -0.386 7.856 8.290 0.050 0.078 0.536 168 K N 1.441 121.891 120.400 0.082 0.000 2.298 168 K HA 0.090 nan 4.320 nan 0.000 0.280 168 K C -0.497 176.105 176.600 0.003 0.000 1.032 168 K CA -1.173 55.143 56.287 0.048 0.000 0.958 168 K CB 0.290 32.780 32.500 -0.016 0.000 0.978 168 K HN -0.267 8.202 8.250 0.043 -0.193 0.472 169 A N 2.946 125.731 122.820 -0.058 0.000 2.498 169 A HA 0.142 nan 4.320 nan 0.000 0.239 169 A C -0.560 176.820 177.584 -0.339 0.000 1.068 169 A CA 0.356 52.183 52.037 -0.350 0.000 0.766 169 A CB 0.355 19.186 19.000 -0.282 0.000 1.003 169 A HN 0.291 8.440 8.150 -0.003 0.000 0.497 170 L N 3.773 124.733 121.223 -0.439 0.000 2.353 170 L HA 0.132 nan 4.340 nan 0.000 0.270 170 L C -1.151 175.603 176.870 -0.193 0.000 1.003 170 L CA -0.730 53.817 54.840 -0.488 0.000 0.862 170 L CB 0.930 42.488 42.059 -0.835 0.000 1.221 170 L HN 0.130 7.931 8.230 -0.534 0.108 0.430 171 T N 5.907 120.466 114.554 0.008 0.000 2.758 171 T HA 0.370 nan 4.350 nan 0.000 0.285 171 T C -0.619 174.240 174.700 0.264 0.000 0.981 171 T CA -0.843 61.276 62.100 0.032 0.000 0.965 171 T CB 0.490 69.314 68.868 -0.075 0.000 0.927 171 T HN 0.210 8.460 8.240 0.017 0.000 0.448 172 Y N 3.548 123.993 120.300 0.242 0.000 2.335 172 Y HA 0.200 nan 4.550 nan 0.000 0.323 172 Y C -1.056 174.831 175.900 -0.022 0.000 1.224 172 Y CA -2.010 56.103 58.100 0.022 0.000 1.241 172 Y CB 1.185 39.597 38.460 -0.079 0.000 1.235 172 Y HN 0.167 8.515 8.280 -0.356 -0.282 0.492 173 D N 1.217 121.687 120.400 0.116 0.000 2.277 173 D HA 0.060 nan 4.640 nan 0.000 0.209 173 D C -0.176 176.191 176.300 0.112 0.000 0.970 173 D CA 2.103 56.142 54.000 0.064 0.000 0.874 173 D CB 1.164 41.986 40.800 0.037 0.000 0.982 173 D HN 0.529 8.821 8.370 0.067 0.118 0.504 174 K N -2.186 118.297 120.400 0.138 0.000 2.477 174 K HA 0.400 nan 4.320 nan 0.000 0.255 174 K C -2.179 174.372 176.600 -0.081 0.000 0.952 174 K CA -1.374 54.924 56.287 0.019 0.000 0.826 174 K CB 4.675 37.138 32.500 -0.063 0.000 1.331 174 K HN -0.348 7.977 8.250 0.125 0.000 0.437 175 I N -0.114 120.298 120.570 -0.264 0.000 2.619 175 I HA 0.673 nan 4.170 nan 0.000 0.292 175 I C -2.531 173.343 176.117 -0.405 0.000 1.100 175 I CA -1.372 59.727 61.300 -0.336 0.000 1.043 175 I CB 2.619 40.432 38.000 -0.310 0.000 1.239 175 I HN -0.029 8.012 8.210 -0.281 0.000 0.420 176 Y N 3.928 124.212 120.300 -0.027 0.000 2.524 176 Y HA 0.421 nan 4.550 nan 0.000 0.347 176 Y C -2.359 173.542 175.900 0.001 0.000 1.005 176 Y CA -2.052 56.018 58.100 -0.049 0.000 1.025 176 Y CB 4.371 42.768 38.460 -0.106 0.000 1.275 176 Y HN 0.399 8.687 8.280 0.014 0.000 0.460 177 Y N 2.816 123.125 120.300 0.014 0.000 2.338 177 Y HA 0.506 nan 4.550 nan 0.000 0.328 177 Y C -1.778 174.031 175.900 -0.151 0.000 0.965 177 Y CA -2.224 55.838 58.100 -0.063 0.000 1.208 177 Y CB 1.043 39.472 38.460 -0.051 0.000 1.132 177 Y HN 0.392 8.663 8.280 0.185 0.120 0.469 178 V N 9.847 129.465 119.914 -0.494 0.000 2.333 178 V HA 0.223 nan 4.120 nan 0.000 0.274 178 V C -1.363 174.182 176.094 -0.916 0.000 1.028 178 V CA -1.281 60.553 62.300 -0.776 0.000 0.851 178 V CB 0.476 31.800 31.823 -0.831 0.000 1.000 178 V HN 0.904 8.897 8.190 -0.155 0.104 0.456 179 G N 6.921 115.172 108.800 -0.914 0.000 2.347 179 G HA2 0.366 nan 3.960 nan 0.000 0.314 179 G HA3 0.366 nan 3.960 nan 0.000 0.314 179 G C -2.511 172.249 174.900 -0.235 0.000 1.126 179 G CA -1.374 43.401 45.100 -0.542 0.000 0.929 179 G HN 0.272 8.042 8.290 -0.867 0.000 0.441 180 E N 5.466 125.624 120.200 -0.070 0.000 2.249 180 E HA 0.432 nan 4.350 nan 0.000 0.280 180 E C -2.490 174.077 176.600 -0.055 0.000 1.016 180 E CA -1.204 55.268 56.400 0.121 0.000 0.830 180 E CB 2.465 32.389 29.700 0.372 0.000 1.081 180 E HN 0.164 8.494 8.360 -0.050 0.000 0.395 181 Q N 5.030 124.721 119.800 -0.181 0.000 2.337 181 Q HA 0.290 nan 4.340 nan 0.000 0.270 181 Q C -2.296 173.403 176.000 -0.502 0.000 1.043 181 Q CA -2.040 53.514 55.803 -0.414 0.000 0.794 181 Q CB 3.907 32.217 28.738 -0.712 0.000 1.281 181 Q HN 0.885 8.957 8.270 -0.151 0.107 0.446 182 D N 4.379 124.530 120.400 -0.414 0.000 2.329 182 D HA 0.359 nan 4.640 nan 0.000 0.232 182 D C -1.028 175.041 176.300 -0.385 0.000 1.088 182 D CA -1.224 52.571 54.000 -0.342 0.000 0.835 182 D CB 0.082 40.794 40.800 -0.146 0.000 1.078 182 D HN 0.093 8.268 8.370 -0.325 0.000 0.495 183 F N 2.274 122.070 119.950 -0.256 0.000 2.458 183 F HA 0.266 nan 4.527 nan 0.000 0.330 183 F C -1.309 174.256 175.800 -0.392 0.000 1.082 183 F CA -1.211 56.693 58.000 -0.160 0.000 0.995 183 F CB 3.782 42.705 39.000 -0.129 0.000 1.170 183 F HN 0.438 8.616 8.300 -0.203 0.000 0.478 184 Y N 0.159 120.642 120.300 0.304 0.000 2.749 184 Y HA 0.177 nan 4.550 nan 0.000 0.343 184 Y C -1.766 174.258 175.900 0.207 0.000 1.015 184 Y CA -1.234 56.996 58.100 0.218 0.000 1.270 184 Y CB -0.453 38.103 38.460 0.161 0.000 1.097 184 Y HN 0.376 8.993 8.280 0.561 0.000 0.571 185 V N 4.254 124.341 119.914 0.289 0.000 2.383 185 V HA 0.264 nan 4.120 nan 0.000 0.275 185 V C -1.593 174.744 176.094 0.405 0.000 1.036 185 V CA -3.302 59.160 62.300 0.271 0.000 0.889 185 V CB -0.242 31.599 31.823 0.029 0.000 0.985 185 V HN -0.033 8.322 8.190 0.275 0.000 0.459 186 P HA 0.078 nan 4.420 nan 0.000 0.269 186 P C -2.077 175.395 177.300 0.287 0.000 1.215 186 P CA -0.224 63.054 63.100 0.297 0.000 0.780 186 P CB 0.705 32.593 31.700 0.314 0.000 0.898 187 R N -0.130 120.453 120.500 0.138 0.000 2.686 187 R HA 0.691 nan 4.340 nan 0.000 0.286 187 R C -0.854 175.443 176.300 -0.004 0.000 0.969 187 R CA -1.396 54.706 56.100 0.004 0.000 0.898 187 R CB 3.818 34.035 30.300 -0.140 0.000 1.183 187 R HN 0.035 8.374 8.270 0.115 0.000 0.456 188 D N 2.685 123.065 120.400 -0.033 0.000 2.384 188 D HA -0.050 nan 4.640 nan 0.000 0.244 188 D C 1.234 177.512 176.300 -0.038 0.000 1.251 188 D CA -0.946 53.036 54.000 -0.029 0.000 0.961 188 D CB 0.529 41.304 40.800 -0.041 0.000 1.116 188 D HN 0.639 8.978 8.370 -0.051 0.000 0.484 189 E N -2.006 118.178 120.200 -0.028 0.000 2.510 189 E HA -0.236 nan 4.350 nan 0.000 0.202 189 E C 0.287 176.864 176.600 -0.039 0.000 1.072 189 E CA 1.814 58.197 56.400 -0.029 0.000 0.883 189 E CB -1.175 28.514 29.700 -0.019 0.000 0.818 189 E HN 0.454 8.800 8.360 -0.022 0.000 0.548 190 N N -2.953 115.717 118.700 -0.050 0.000 2.299 190 N HA 0.008 nan 4.740 nan 0.000 0.187 190 N C 0.530 175.992 175.510 -0.080 0.000 1.099 190 N CA 0.256 53.273 53.050 -0.055 0.000 0.867 190 N CB 1.430 39.888 38.487 -0.049 0.000 0.974 190 N HN -0.472 8.034 8.380 -0.052 -0.157 0.477 191 G N -0.336 108.399 108.800 -0.108 0.000 2.175 191 G HA2 -0.434 nan 3.960 nan 0.000 0.244 191 G HA3 -0.434 nan 3.960 nan 0.000 0.244 191 G C -1.326 173.412 174.900 -0.271 0.000 0.982 191 G CA -0.048 44.949 45.100 -0.171 0.000 0.641 191 G HN 0.116 8.242 8.290 -0.094 0.108 0.527 192 K N 1.185 121.467 120.400 -0.197 0.000 2.205 192 K HA 0.187 nan 4.320 nan 0.000 0.279 192 K C -0.491 175.999 176.600 -0.183 0.000 1.027 192 K CA -1.084 55.093 56.287 -0.185 0.000 0.932 192 K CB 1.677 34.130 32.500 -0.078 0.000 1.032 192 K HN -0.661 7.678 8.250 -0.135 -0.170 0.466 193 Y N 2.603 122.916 120.300 0.022 0.000 2.511 193 Y HA -0.167 nan 4.550 nan 0.000 0.332 193 Y C 0.073 175.971 175.900 -0.004 0.000 1.177 193 Y CA 1.053 59.176 58.100 0.038 0.000 1.422 193 Y CB 0.456 38.957 38.460 0.068 0.000 1.271 193 Y HN 0.279 8.496 8.280 -0.105 0.000 0.550 194 K N 4.785 125.276 120.400 0.151 0.000 2.185 194 K HA 0.069 nan 4.320 nan 0.000 0.271 194 K C -0.624 175.898 176.600 -0.131 0.000 1.013 194 K CA -0.278 55.964 56.287 -0.076 0.000 0.943 194 K CB 0.866 33.249 32.500 -0.195 0.000 0.998 194 K HN 0.287 8.686 8.250 0.248 0.000 0.468 195 K N 0.755 120.985 120.400 -0.283 0.000 2.259 195 K HA 0.403 nan 4.320 nan 0.000 0.249 195 K C -0.515 175.890 176.600 -0.325 0.000 0.942 195 K CA -0.977 55.228 56.287 -0.136 0.000 0.816 195 K CB 2.189 34.666 32.500 -0.038 0.000 1.155 195 K HN 0.097 8.159 8.250 -0.314 0.000 0.428 196 Y N 0.175 120.583 120.300 0.181 0.000 2.576 196 Y HA 0.191 nan 4.550 nan 0.000 0.346 196 Y C 0.474 176.503 175.900 0.216 0.000 1.018 196 Y CA -1.023 57.162 58.100 0.143 0.000 1.050 196 Y CB 3.258 41.732 38.460 0.024 0.000 1.280 196 Y HN 0.411 8.977 8.280 0.476 0.000 0.474 197 E N 1.118 121.480 120.200 0.270 0.000 2.479 197 E HA -0.003 nan 4.350 nan 0.000 0.193 197 E C -0.825 175.891 176.600 0.194 0.000 1.049 197 E CA 0.371 56.896 56.400 0.208 0.000 0.870 197 E CB 0.743 30.517 29.700 0.123 0.000 0.944 197 E HN 0.539 9.041 8.360 0.237 0.000 0.492 198 A N -1.837 121.033 122.820 0.083 0.000 2.589 198 A HA 0.281 nan 4.320 nan 0.000 0.296 198 A C -2.498 174.868 177.584 -0.363 0.000 1.062 198 A CA -1.966 50.054 52.037 -0.028 0.000 0.686 198 A CB 1.243 20.257 19.000 0.023 0.000 1.282 198 A HN -0.645 7.479 8.150 0.050 0.056 0.404 199 P HA -0.221 nan 4.420 nan 0.000 0.213 199 P C 1.499 178.834 177.300 0.059 0.000 1.170 199 P CA 2.536 65.534 63.100 -0.170 0.000 0.898 199 P CB 0.509 32.237 31.700 0.047 0.000 0.787 200 G N -4.759 104.116 108.800 0.125 0.000 2.499 200 G HA2 -0.359 nan 3.960 nan 0.000 0.221 200 G HA3 -0.359 nan 3.960 nan 0.000 0.221 200 G C 0.482 175.358 174.900 -0.039 0.000 1.109 200 G CA 1.698 46.846 45.100 0.079 0.000 0.749 200 G HN 0.608 8.960 8.290 0.104 0.000 0.568 201 D N 0.827 121.177 120.400 -0.084 0.000 2.219 201 D HA -0.132 nan 4.640 nan 0.000 0.205 201 D C 0.857 176.987 176.300 -0.284 0.000 0.970 201 D CA 2.007 55.965 54.000 -0.071 0.000 0.851 201 D CB -0.396 40.441 40.800 0.063 0.000 0.943 201 D HN -0.712 7.442 8.370 -0.097 0.159 0.488 202 A N -2.411 120.043 122.820 -0.610 0.000 2.132 202 A HA 0.024 nan 4.320 nan 0.000 0.213 202 A C 0.708 178.047 177.584 -0.408 0.000 1.154 202 A CA 1.348 52.785 52.037 -1.001 0.000 0.753 202 A CB -0.066 18.283 19.000 -1.084 0.000 0.826 202 A HN -0.081 7.667 8.150 -0.437 0.140 0.469 203 Y N 0.774 120.810 120.300 -0.439 0.000 1.977 203 Y HA -0.634 nan 4.550 nan 0.000 0.264 203 Y C 0.906 176.532 175.900 -0.458 0.000 1.167 203 Y CA 4.453 62.143 58.100 -0.683 0.000 1.102 203 Y CB 0.033 37.968 38.460 -0.875 0.000 0.948 203 Y HN -0.808 7.219 8.280 -0.154 0.160 0.489 204 E N -2.173 117.820 120.200 -0.346 0.000 2.070 204 E HA -0.482 nan 4.350 nan 0.000 0.197 204 E C 2.144 178.586 176.600 -0.264 0.000 1.004 204 E CA 3.540 59.755 56.400 -0.309 0.000 0.805 204 E CB -0.586 29.059 29.700 -0.092 0.000 0.744 204 E HN 0.357 8.658 8.360 -0.099 0.000 0.451 205 D N -1.685 118.621 120.400 -0.158 0.000 2.117 205 D HA -0.236 nan 4.640 nan 0.000 0.197 205 D C 2.480 178.739 176.300 -0.068 0.000 0.987 205 D CA 2.840 56.812 54.000 -0.047 0.000 0.829 205 D CB -0.380 40.483 40.800 0.105 0.000 0.961 205 D HN 0.173 8.454 8.370 -0.147 0.000 0.460 206 T N 3.630 118.101 114.554 -0.139 0.000 2.746 206 T HA -0.224 nan 4.350 nan 0.000 0.267 206 T C 2.180 176.787 174.700 -0.156 0.000 1.039 206 T CA 4.507 66.568 62.100 -0.066 0.000 1.142 206 T CB -0.214 68.654 68.868 -0.001 0.000 0.866 206 T HN 0.214 8.323 8.240 -0.219 0.000 0.444 207 V N 2.505 122.185 119.914 -0.390 0.000 2.332 207 V HA -0.488 nan 4.120 nan 0.000 0.248 207 V C 1.308 177.276 176.094 -0.210 0.000 1.055 207 V CA 4.824 66.894 62.300 -0.384 0.000 1.038 207 V CB -1.035 30.430 31.823 -0.596 0.000 0.651 207 V HN 0.275 8.125 8.190 -0.567 0.000 0.450 208 K N -0.895 119.410 120.400 -0.159 0.000 2.057 208 K HA -0.360 nan 4.320 nan 0.000 0.207 208 K C 2.190 178.775 176.600 -0.025 0.000 1.049 208 K CA 3.576 59.817 56.287 -0.078 0.000 0.931 208 K CB -0.056 32.415 32.500 -0.049 0.000 0.714 208 K HN -0.669 7.462 8.250 -0.189 0.005 0.440 209 V N -0.936 118.989 119.914 0.020 0.000 2.427 209 V HA -0.370 nan 4.120 nan 0.000 0.248 209 V C 2.833 178.983 176.094 0.093 0.000 1.051 209 V CA 3.749 66.120 62.300 0.118 0.000 1.048 209 V CB -0.615 31.349 31.823 0.233 0.000 0.666 209 V HN -0.653 7.467 8.190 0.007 0.074 0.456 210 M N -0.725 118.812 119.600 -0.105 0.000 2.108 210 M HA -0.457 nan 4.480 nan 0.000 0.261 210 M C 2.524 178.680 176.300 -0.241 0.000 1.066 210 M CA 4.285 59.313 55.300 -0.454 0.000 1.107 210 M CB -0.460 31.871 32.600 -0.449 0.000 1.356 210 M HN 0.114 8.276 8.290 -0.089 0.074 0.406 211 R N -2.708 117.717 120.500 -0.124 0.000 2.193 211 R HA -0.221 nan 4.340 nan 0.000 0.229 211 R C 1.524 177.813 176.300 -0.018 0.000 1.110 211 R CA 2.505 58.564 56.100 -0.068 0.000 0.988 211 R CB -0.519 29.746 30.300 -0.059 0.000 0.871 211 R HN -0.084 8.104 8.270 -0.118 0.011 0.458 212 T N -5.302 109.264 114.554 0.019 0.000 3.072 212 T HA -0.085 nan 4.350 nan 0.000 0.266 212 T C 0.844 175.592 174.700 0.080 0.000 1.127 212 T CA 0.300 62.432 62.100 0.054 0.000 1.107 212 T CB 0.037 68.956 68.868 0.085 0.000 0.910 212 T HN -0.473 7.631 8.240 0.023 0.150 0.513 213 L N -2.869 118.408 121.223 0.089 0.000 4.179 213 L HA -0.434 nan 4.340 nan 0.000 0.418 213 L C -1.367 175.638 176.870 0.225 0.000 1.168 213 L CA 0.440 55.362 54.840 0.136 0.000 0.972 213 L CB -2.150 39.954 42.059 0.074 0.000 2.005 213 L HN -0.196 7.868 8.230 0.037 0.189 0.935 214 T N 0.937 115.657 114.554 0.277 0.000 2.864 214 T HA 0.420 nan 4.350 nan 0.000 0.310 214 T C -2.204 172.576 174.700 0.134 0.000 1.040 214 T CA -1.972 60.232 62.100 0.173 0.000 0.977 214 T CB 1.081 70.010 68.868 0.102 0.000 0.976 214 T HN -0.502 7.876 8.240 0.294 0.038 0.459 215 P HA 0.180 nan 4.420 nan 0.000 0.275 215 P C -0.344 176.828 177.300 -0.214 0.000 1.227 215 P CA -0.486 62.311 63.100 -0.505 0.000 0.781 215 P CB 0.911 32.270 31.700 -0.568 0.000 0.906 216 T N -2.484 111.982 114.554 -0.147 0.000 2.942 216 T HA -0.097 nan 4.350 nan 0.000 0.265 216 T C 0.270 174.777 174.700 -0.322 0.000 1.062 216 T CA 1.272 63.327 62.100 -0.076 0.000 1.139 216 T CB 0.408 69.371 68.868 0.158 0.000 0.883 216 T HN 0.097 8.208 8.240 -0.216 0.000 0.468 217 H N -1.505 117.489 119.070 -0.126 0.000 2.851 217 H HA 0.320 nan 4.556 nan 0.000 0.372 217 H C -2.140 173.093 175.328 -0.158 0.000 1.158 217 H CA -0.900 55.087 56.048 -0.102 0.000 1.159 217 H CB 3.623 33.370 29.762 -0.026 0.000 1.757 217 H HN -0.653 7.619 8.280 0.017 0.018 0.546 218 V N 2.902 122.771 119.914 -0.074 0.000 2.447 218 V HA 0.582 nan 4.120 nan 0.000 0.292 218 V C -1.426 174.515 176.094 -0.255 0.000 1.021 218 V CA -0.612 61.573 62.300 -0.192 0.000 0.850 218 V CB 0.708 32.401 31.823 -0.216 0.000 1.005 218 V HN -0.090 7.946 8.190 -0.075 0.109 0.426 219 V N 1.099 120.863 119.914 -0.251 0.000 3.102 219 V HA 0.763 nan 4.120 nan 0.000 0.312 219 V C -1.844 174.124 176.094 -0.210 0.000 1.135 219 V CA -3.059 59.078 62.300 -0.272 0.000 1.022 219 V CB 3.787 35.577 31.823 -0.055 0.000 1.056 219 V HN 0.765 8.805 8.190 -0.250 0.000 0.436 220 F N 0.147 120.029 119.950 -0.114 0.000 2.443 220 F HA 0.569 nan 4.527 nan 0.000 0.335 220 F C 0.583 176.288 175.800 -0.158 0.000 1.104 220 F CA -3.241 54.660 58.000 -0.164 0.000 1.013 220 F CB 1.534 40.442 39.000 -0.154 0.000 1.136 220 F HN 0.129 8.335 8.300 -0.157 0.000 0.470 221 N N 5.260 123.961 118.700 0.001 0.000 2.735 221 N HA -0.427 nan 4.740 nan 0.000 0.248 221 N C -0.349 175.162 175.510 0.000 0.000 1.083 221 N CA 1.044 54.060 53.050 -0.057 0.000 0.703 221 N CB -0.372 38.060 38.487 -0.090 0.000 1.005 221 N HN 0.572 8.925 8.380 -0.046 0.000 0.550 222 G N -6.585 102.240 108.800 0.042 0.000 2.205 222 G HA2 -0.321 nan 3.960 nan 0.000 0.261 222 G HA3 -0.321 nan 3.960 nan 0.000 0.261 222 G C -1.588 173.393 174.900 0.136 0.000 0.980 222 G CA 0.182 45.367 45.100 0.142 0.000 0.632 222 G HN 0.279 8.548 8.290 0.012 0.028 0.533 223 A N -2.161 120.692 122.820 0.055 0.000 2.605 223 A HA 0.241 nan 4.320 nan 0.000 0.294 223 A C -1.605 175.968 177.584 -0.018 0.000 1.062 223 A CA -0.699 51.341 52.037 0.004 0.000 0.682 223 A CB 2.134 21.115 19.000 -0.033 0.000 1.278 223 A HN -0.784 7.332 8.150 0.034 0.055 0.410 224 V N 0.257 120.157 119.914 -0.023 0.000 2.599 224 V HA -0.291 nan 4.120 nan 0.000 0.300 224 V C 1.092 177.161 176.094 -0.041 0.000 1.034 224 V CA 2.232 64.511 62.300 -0.034 0.000 1.115 224 V CB -1.180 30.645 31.823 0.003 0.000 0.934 224 V HN 0.652 8.722 8.190 -0.022 0.107 0.485 225 G N 6.246 115.009 108.800 -0.061 0.000 2.184 225 G HA2 -0.447 nan 3.960 nan 0.000 0.264 225 G HA3 -0.447 nan 3.960 nan 0.000 0.264 225 G C 0.240 175.093 174.900 -0.078 0.000 0.975 225 G CA 0.409 45.462 45.100 -0.077 0.000 0.642 225 G HN 0.681 8.923 8.290 -0.079 0.000 0.536 226 A N 2.201 124.989 122.820 -0.054 0.000 1.884 226 A HA -0.269 nan 4.320 nan 0.000 0.219 226 A C 1.157 178.691 177.584 -0.083 0.000 1.197 226 A CA 2.796 54.802 52.037 -0.051 0.000 0.637 226 A CB -0.192 18.789 19.000 -0.031 0.000 0.827 226 A HN -0.244 7.712 8.150 -0.043 0.168 0.450 227 L N -2.808 118.356 121.223 -0.097 0.000 2.873 227 L HA 0.100 nan 4.340 nan 0.000 0.236 227 L C -1.355 175.389 176.870 -0.210 0.000 1.375 227 L CA -1.418 53.319 54.840 -0.171 0.000 1.239 227 L CB -2.325 39.613 42.059 -0.202 0.000 1.603 227 L HN 0.047 8.247 8.230 -0.050 0.000 0.430 228 T N -7.453 106.987 114.554 -0.190 0.000 2.864 228 T HA 0.466 nan 4.350 nan 0.000 0.299 228 T C 0.749 175.401 174.700 -0.080 0.000 1.166 228 T CA -2.105 59.863 62.100 -0.220 0.000 1.007 228 T CB 3.554 72.182 68.868 -0.399 0.000 1.219 228 T HN -0.459 7.618 8.240 -0.139 0.079 0.506 229 G N 2.717 111.518 108.800 0.002 0.000 2.602 229 G HA2 -0.549 nan 3.960 nan 0.000 0.310 229 G HA3 -0.549 nan 3.960 nan 0.000 0.310 229 G C 0.435 175.344 174.900 0.014 0.000 1.183 229 G CA 2.224 47.339 45.100 0.025 0.000 0.979 229 G HN 0.646 8.974 8.290 0.064 0.000 0.545 230 D N 3.864 124.270 120.400 0.011 0.000 2.263 230 D HA -0.144 nan 4.640 nan 0.000 0.208 230 D C 0.675 176.988 176.300 0.021 0.000 0.971 230 D CA 2.278 56.292 54.000 0.023 0.000 0.867 230 D CB -0.470 40.345 40.800 0.025 0.000 0.929 230 D HN 0.436 8.810 8.370 0.008 0.000 0.492 231 K N -2.386 118.001 120.400 -0.021 0.000 2.455 231 K HA 0.111 nan 4.320 nan 0.000 0.206 231 K C -0.902 175.597 176.600 -0.169 0.000 1.027 231 K CA -0.963 55.284 56.287 -0.066 0.000 1.113 231 K CB 0.421 32.875 32.500 -0.077 0.000 0.850 231 K HN -0.451 7.658 8.250 -0.032 0.122 0.503 232 A N 0.008 122.752 122.820 -0.127 0.000 2.477 232 A HA -0.051 nan 4.320 nan 0.000 0.246 232 A C 0.083 177.473 177.584 -0.323 0.000 1.078 232 A CA 0.651 52.577 52.037 -0.185 0.000 0.770 232 A CB 0.708 19.691 19.000 -0.028 0.000 1.011 232 A HN -0.492 7.455 8.150 -0.060 0.168 0.494 233 M N 3.136 122.333 119.600 -0.671 0.000 2.241 233 M HA 0.067 nan 4.480 nan 0.000 0.335 233 M C -0.054 175.990 176.300 -0.427 0.000 1.122 233 M CA 0.779 55.500 55.300 -0.965 0.000 1.164 233 M CB 1.518 32.854 32.600 -2.107 0.000 1.459 233 M HN -0.035 7.791 8.290 -0.774 0.000 0.461 234 T N -3.797 110.717 114.554 -0.066 0.000 2.924 234 T HA 0.928 nan 4.350 nan 0.000 0.291 234 T C -1.679 173.151 174.700 0.217 0.000 1.045 234 T CA -2.664 59.502 62.100 0.110 0.000 1.015 234 T CB 2.755 71.696 68.868 0.121 0.000 1.103 234 T HN 0.026 8.311 8.240 0.075 0.000 0.496 235 A N 1.211 124.050 122.820 0.032 0.000 2.564 235 A HA 0.723 nan 4.320 nan 0.000 0.291 235 A C -3.063 174.443 177.584 -0.131 0.000 1.102 235 A CA -0.331 51.668 52.037 -0.065 0.000 0.660 235 A CB 3.253 22.049 19.000 -0.339 0.000 1.283 235 A HN 0.155 8.291 8.150 -0.023 0.000 0.430 236 A N -2.574 120.196 122.820 -0.082 0.000 2.435 236 A HA 0.749 nan 4.320 nan 0.000 0.304 236 A C -1.219 176.367 177.584 0.003 0.000 1.064 236 A CA -2.052 49.966 52.037 -0.032 0.000 0.727 236 A CB 2.524 21.534 19.000 0.016 0.000 1.284 236 A HN -0.157 8.100 8.150 -0.033 -0.127 0.415 237 V N 1.812 121.747 119.914 0.035 0.000 2.584 237 V HA -0.315 nan 4.120 nan 0.000 0.303 237 V C 0.769 176.896 176.094 0.055 0.000 1.035 237 V CA 2.343 64.688 62.300 0.076 0.000 1.172 237 V CB -1.647 30.218 31.823 0.070 0.000 0.896 237 V HN 0.610 8.715 8.190 0.034 0.106 0.486 238 G N 8.171 117.002 108.800 0.052 0.000 2.232 238 G HA2 -0.297 nan 3.960 nan 0.000 0.226 238 G HA3 -0.297 nan 3.960 nan 0.000 0.226 238 G C -0.665 174.251 174.900 0.027 0.000 0.996 238 G CA -0.433 44.681 45.100 0.024 0.000 0.626 238 G HN 0.799 9.010 8.290 0.070 0.121 0.509 239 E N 2.165 122.401 120.200 0.061 0.000 2.354 239 E HA -0.004 nan 4.350 nan 0.000 0.269 239 E C -1.082 175.538 176.600 0.033 0.000 1.036 239 E CA 0.107 56.545 56.400 0.063 0.000 0.876 239 E CB 0.990 30.744 29.700 0.091 0.000 1.009 239 E HN 0.043 8.262 8.360 0.083 0.190 0.416 240 K N 1.807 122.183 120.400 -0.040 0.000 2.240 240 K HA 0.564 nan 4.320 nan 0.000 0.271 240 K C -1.236 175.210 176.600 -0.257 0.000 1.018 240 K CA -0.569 55.574 56.287 -0.241 0.000 0.874 240 K CB 1.257 33.631 32.500 -0.211 0.000 1.098 240 K HN 0.199 8.775 8.250 -0.009 -0.331 0.458 241 V N 4.883 124.605 119.914 -0.320 0.000 2.604 241 V HA 0.681 nan 4.120 nan 0.000 0.305 241 V C -1.834 174.087 176.094 -0.289 0.000 1.043 241 V CA -1.340 60.866 62.300 -0.156 0.000 0.888 241 V CB 3.062 34.984 31.823 0.165 0.000 0.995 241 V HN 0.867 8.818 8.190 -0.398 0.000 0.429 242 L N 6.763 127.826 121.223 -0.267 0.000 2.287 242 L HA 0.749 nan 4.340 nan 0.000 0.287 242 L C -2.008 174.831 176.870 -0.051 0.000 1.022 242 L CA -1.116 53.603 54.840 -0.202 0.000 0.814 242 L CB 2.929 44.696 42.059 -0.487 0.000 1.217 242 L HN 0.524 8.586 8.230 -0.279 0.000 0.420 243 I N 7.807 128.418 120.570 0.070 0.000 2.330 243 I HA 0.302 nan 4.170 nan 0.000 0.286 243 I C -1.091 175.146 176.117 0.201 0.000 1.025 243 I CA -0.923 60.456 61.300 0.132 0.000 1.197 243 I CB 0.306 38.360 38.000 0.090 0.000 1.358 243 I HN 0.979 9.132 8.210 0.089 0.110 0.467 244 V N 8.303 128.328 119.914 0.185 0.000 2.498 244 V HA 0.379 nan 4.120 nan 0.000 0.279 244 V C -1.859 174.439 176.094 0.339 0.000 1.048 244 V CA -0.793 61.654 62.300 0.244 0.000 0.967 244 V CB 0.224 32.142 31.823 0.157 0.000 0.988 244 V HN 1.002 9.283 8.190 0.151 0.000 0.473 245 H N 8.015 127.241 119.070 0.260 0.000 2.679 245 H HA 0.748 nan 4.556 nan 0.000 0.360 245 H C -2.221 173.223 175.328 0.194 0.000 1.105 245 H CA -2.133 54.047 56.048 0.220 0.000 1.196 245 H CB 3.702 33.625 29.762 0.269 0.000 1.636 245 H HN 0.938 9.452 8.280 0.390 0.000 0.531 246 S N 3.803 119.718 115.700 0.359 0.000 2.569 246 S HA 0.755 nan 4.470 nan 0.000 0.280 246 S C -2.059 172.659 174.600 0.197 0.000 1.111 246 S CA -1.520 56.834 58.200 0.257 0.000 0.887 246 S CB 3.000 66.331 63.200 0.218 0.000 1.095 246 S HN 0.493 8.897 8.310 0.157 0.000 0.476 247 Q N 1.619 121.483 119.800 0.107 0.000 2.406 247 Q HA 0.309 nan 4.340 nan 0.000 0.244 247 Q C -0.942 175.061 176.000 0.004 0.000 0.884 247 Q CA -0.148 55.683 55.803 0.046 0.000 0.813 247 Q CB 3.409 32.169 28.738 0.036 0.000 1.368 247 Q HN 0.308 8.630 8.270 0.086 0.000 0.439 248 A N 7.814 130.615 122.820 -0.031 0.000 2.167 248 A HA -0.069 nan 4.320 nan 0.000 0.214 248 A C 0.445 177.976 177.584 -0.087 0.000 1.151 248 A CA 2.122 54.113 52.037 -0.077 0.000 0.735 248 A CB 0.184 19.101 19.000 -0.139 0.000 0.802 248 A HN 0.791 8.918 8.150 -0.038 0.000 0.467 249 N N -4.584 114.089 118.700 -0.045 0.000 2.166 249 N HA 0.065 nan 4.740 nan 0.000 0.222 249 N C -1.289 174.231 175.510 0.016 0.000 1.282 249 N CA 0.443 53.481 53.050 -0.019 0.000 0.890 249 N CB 3.141 41.629 38.487 0.001 0.000 1.114 249 N HN -0.298 8.315 8.380 -0.035 -0.254 0.494 250 R N -0.816 119.688 120.500 0.007 0.000 2.707 250 R HA 0.159 nan 4.340 nan 0.000 0.272 250 R C -1.853 174.428 176.300 -0.032 0.000 1.011 250 R CA -0.913 55.196 56.100 0.014 0.000 0.893 250 R CB 2.547 32.872 30.300 0.042 0.000 1.233 250 R HN -0.509 8.029 8.270 -0.009 -0.273 0.464 251 D N 1.194 121.572 120.400 -0.037 0.000 2.378 251 D HA 0.044 nan 4.640 nan 0.000 0.238 251 D C -0.648 175.547 176.300 -0.176 0.000 1.180 251 D CA 0.677 54.580 54.000 -0.162 0.000 0.895 251 D CB 0.424 41.226 40.800 0.004 0.000 1.192 251 D HN 0.082 8.463 8.370 0.018 0.000 0.438 252 T N -0.294 114.042 114.554 -0.362 0.000 2.843 252 T HA 0.372 nan 4.350 nan 0.000 0.302 252 T C -2.593 171.917 174.700 -0.317 0.000 1.232 252 T CA -1.587 60.363 62.100 -0.250 0.000 1.009 252 T CB 1.974 70.726 68.868 -0.194 0.000 1.254 252 T HN 0.498 8.335 8.240 -0.672 0.000 0.504 253 R N 0.327 120.700 120.500 -0.212 0.000 2.718 253 R HA 0.591 nan 4.340 nan 0.000 0.266 253 R C -2.773 173.286 176.300 -0.402 0.000 1.776 253 R CA -3.026 52.968 56.100 -0.178 0.000 1.567 253 R CB 0.150 30.485 30.300 0.060 0.000 1.336 253 R HN 0.284 8.440 8.270 -0.189 0.000 0.619 254 P HA -0.010 nan 4.420 nan 0.000 0.267 254 P C -2.079 174.465 177.300 -1.261 0.000 1.200 254 P CA 0.666 63.118 63.100 -1.080 0.000 0.772 254 P CB 0.277 31.258 31.700 -1.198 0.000 0.855 255 H N 2.824 121.298 119.070 -0.994 0.000 3.042 255 H HA 0.304 nan 4.556 nan 0.000 0.345 255 H C -2.330 172.843 175.328 -0.259 0.000 1.052 255 H CA -0.454 55.236 56.048 -0.596 0.000 1.311 255 H CB 3.697 33.367 29.762 -0.154 0.000 1.810 255 H HN 0.456 8.218 8.280 -0.863 0.000 0.505 256 L N 7.176 128.176 121.223 -0.371 0.000 2.259 256 L HA 0.386 nan 4.340 nan 0.000 0.288 256 L C -1.156 175.674 176.870 -0.067 0.000 1.051 256 L CA -1.407 53.441 54.840 0.012 0.000 0.824 256 L CB 1.151 43.185 42.059 -0.042 0.000 1.206 256 L HN 0.592 8.495 8.230 -0.546 0.000 0.429 257 I N 7.738 128.468 120.570 0.267 0.000 2.578 257 I HA -0.216 nan 4.170 nan 0.000 0.286 257 I C 0.339 176.580 176.117 0.206 0.000 1.126 257 I CA 1.542 63.027 61.300 0.307 0.000 1.380 257 I CB -1.351 36.842 38.000 0.323 0.000 1.408 257 I HN 0.609 9.033 8.210 0.357 0.000 0.532 258 G N 6.214 115.072 108.800 0.096 0.000 2.195 258 G HA2 -0.296 nan 3.960 nan 0.000 0.224 258 G HA3 -0.296 nan 3.960 nan 0.000 0.224 258 G C -1.040 173.934 174.900 0.124 0.000 0.990 258 G CA -0.350 44.769 45.100 0.033 0.000 0.639 258 G HN 0.399 8.743 8.290 0.091 0.000 0.514 259 G N -0.724 108.057 108.800 -0.032 0.000 3.247 259 G HA2 0.379 nan 3.960 nan 0.000 0.226 259 G HA3 0.379 nan 3.960 nan 0.000 0.226 259 G C -3.020 171.329 174.900 -0.918 0.000 1.220 259 G CA -0.851 44.038 45.100 -0.351 0.000 0.875 259 G HN -0.322 7.741 8.290 -0.083 0.177 0.606 260 H N -3.301 115.213 119.070 -0.927 0.000 2.905 260 H HA 0.223 nan 4.556 nan 0.000 0.280 260 H C -1.106 173.909 175.328 -0.521 0.000 1.445 260 H CA -0.530 55.248 56.048 -0.450 0.000 1.165 260 H CB 3.586 33.251 29.762 -0.162 0.000 1.857 260 H HN -0.127 6.868 8.280 -2.143 0.000 0.567 261 G N -0.731 108.010 108.800 -0.098 0.000 2.873 261 G HA2 0.212 nan 3.960 nan 0.000 0.340 261 G HA3 0.212 nan 3.960 nan 0.000 0.340 261 G C -0.762 174.008 174.900 -0.216 0.000 1.171 261 G CA -0.588 44.257 45.100 -0.425 0.000 1.113 261 G HN 0.492 8.729 8.290 0.092 0.108 0.471 262 D N 6.802 127.203 120.400 0.002 0.000 2.133 262 D HA -0.290 nan 4.640 nan 0.000 0.195 262 D C 0.205 176.163 176.300 -0.569 0.000 0.997 262 D CA 3.590 57.493 54.000 -0.161 0.000 0.840 262 D CB 0.531 41.354 40.800 0.039 0.000 0.947 262 D HN -0.229 8.269 8.370 0.213 0.000 0.452 263 Y N -4.893 115.279 120.300 -0.215 0.000 2.386 263 Y HA 0.232 nan 4.550 nan 0.000 0.334 263 Y C -2.176 173.371 175.900 -0.588 0.000 1.002 263 Y CA -0.831 56.984 58.100 -0.473 0.000 1.068 263 Y CB 3.538 41.607 38.460 -0.652 0.000 1.203 263 Y HN -0.498 7.787 8.280 0.021 0.008 0.443 264 V N 1.957 121.562 119.914 -0.515 0.000 2.482 264 V HA 0.561 nan 4.120 nan 0.000 0.295 264 V C -1.143 174.750 176.094 -0.335 0.000 1.026 264 V CA -0.800 61.219 62.300 -0.469 0.000 0.856 264 V CB 2.354 33.798 31.823 -0.633 0.000 1.001 264 V HN 1.165 8.960 8.190 -0.482 0.106 0.424 265 W N 7.113 128.414 121.300 0.002 0.000 2.072 265 W HA 0.262 nan 4.660 nan 0.000 0.413 265 W C 0.169 176.687 176.519 -0.003 0.000 0.865 265 W CA -0.644 56.725 57.345 0.041 0.000 1.579 265 W CB -1.298 28.235 29.460 0.122 0.000 1.720 265 W HN 0.886 9.283 8.180 0.361 0.000 0.301 266 A N 4.420 127.315 122.820 0.125 0.000 1.940 266 A HA -0.350 nan 4.320 nan 0.000 0.219 266 A C 0.612 178.274 177.584 0.130 0.000 1.176 266 A CA 3.182 55.309 52.037 0.149 0.000 0.631 266 A CB -0.476 18.623 19.000 0.165 0.000 0.814 266 A HN -0.254 7.903 8.150 0.055 0.026 0.446 267 T N -7.881 106.733 114.554 0.100 0.000 3.088 267 T HA -0.011 nan 4.350 nan 0.000 0.259 267 T C 1.509 176.177 174.700 -0.054 0.000 1.122 267 T CA -0.498 61.624 62.100 0.037 0.000 1.095 267 T CB -0.392 68.495 68.868 0.032 0.000 0.930 267 T HN -0.072 8.238 8.240 0.116 0.000 0.508 268 G N 1.443 110.223 108.800 -0.035 0.000 2.179 268 G HA2 -0.466 nan 3.960 nan 0.000 0.260 268 G HA3 -0.466 nan 3.960 nan 0.000 0.260 268 G C -1.380 173.182 174.900 -0.563 0.000 0.977 268 G CA 0.793 45.756 45.100 -0.228 0.000 0.641 268 G HN -0.150 7.994 8.290 0.090 0.200 0.533 269 K N 0.714 120.899 120.400 -0.359 0.000 2.213 269 K HA 0.378 nan 4.320 nan 0.000 0.270 269 K C 0.476 176.946 176.600 -0.217 0.000 1.002 269 K CA -2.807 53.226 56.287 -0.424 0.000 0.868 269 K CB 0.033 32.409 32.500 -0.206 0.000 1.093 269 K HN -0.747 7.354 8.250 -0.141 0.065 0.454 270 F N 3.981 123.841 119.950 -0.151 0.000 2.365 270 F HA -0.338 nan 4.527 nan 0.000 0.300 270 F C 1.105 176.930 175.800 0.041 0.000 1.090 270 F CA 2.555 60.432 58.000 -0.205 0.000 1.408 270 F CB 0.029 38.827 39.000 -0.337 0.000 1.060 270 F HN 0.121 7.909 8.300 -0.685 0.101 0.534 271 N N -2.593 116.220 118.700 0.189 0.000 2.463 271 N HA -0.030 nan 4.740 nan 0.000 0.181 271 N C -0.006 175.602 175.510 0.162 0.000 1.078 271 N CA 0.841 53.987 53.050 0.161 0.000 0.902 271 N CB 0.418 38.970 38.487 0.109 0.000 0.970 271 N HN -0.089 8.332 8.380 0.112 0.027 0.451 272 T N 3.999 118.667 114.554 0.189 0.000 2.733 272 T HA 0.376 nan 4.350 nan 0.000 0.294 272 T C -2.377 172.474 174.700 0.253 0.000 0.956 272 T CA -1.543 60.660 62.100 0.170 0.000 0.987 272 T CB 0.238 69.185 68.868 0.132 0.000 0.920 272 T HN -0.668 7.530 8.240 0.200 0.162 0.470 273 P HA 0.005 nan 4.420 nan 0.000 0.264 273 P C -2.243 175.073 177.300 0.027 0.000 1.179 273 P CA -1.136 62.045 63.100 0.135 0.000 0.763 273 P CB 0.004 31.747 31.700 0.072 0.000 0.806 274 P HA 0.015 nan 4.420 nan 0.000 0.277 274 P C -1.193 175.950 177.300 -0.261 0.000 1.240 274 P CA -0.692 62.112 63.100 -0.494 0.000 0.798 274 P CB 1.208 32.160 31.700 -1.247 0.000 0.979 275 D N 0.179 120.438 120.400 -0.236 0.000 2.329 275 D HA 0.182 nan 4.640 nan 0.000 0.246 275 D C 0.009 176.161 176.300 -0.247 0.000 1.111 275 D CA -0.363 53.538 54.000 -0.165 0.000 0.941 275 D CB 1.689 42.432 40.800 -0.096 0.000 1.169 275 D HN 0.160 8.292 8.370 -0.252 0.087 0.441 276 V N -5.880 113.897 119.914 -0.229 0.000 3.001 276 V HA 0.380 nan 4.120 nan 0.000 0.314 276 V C -0.863 175.081 176.094 -0.251 0.000 1.099 276 V CA -2.175 59.922 62.300 -0.339 0.000 0.989 276 V CB 3.141 34.725 31.823 -0.398 0.000 1.040 276 V HN -0.176 7.915 8.190 -0.166 0.000 0.434 277 D N -0.311 119.919 120.400 -0.284 0.000 2.837 277 D HA -0.335 nan 4.640 nan 0.000 0.230 277 D C -0.130 176.110 176.300 -0.100 0.000 1.152 277 D CA 1.703 55.574 54.000 -0.216 0.000 0.736 277 D CB -1.372 39.300 40.800 -0.214 0.000 1.084 277 D HN 0.018 8.052 8.370 -0.385 0.105 0.429 278 Q N -1.704 118.068 119.800 -0.047 0.000 2.337 278 Q HA -0.061 nan 4.340 nan 0.000 0.270 278 Q C 0.612 176.791 176.000 0.299 0.000 1.002 278 Q CA 0.139 56.014 55.803 0.119 0.000 0.888 278 Q CB 0.308 29.123 28.738 0.129 0.000 1.222 278 Q HN -0.493 7.677 8.270 -0.136 0.018 0.400 279 E N 3.366 123.748 120.200 0.303 0.000 2.162 279 E HA -0.082 nan 4.350 nan 0.000 0.193 279 E C -1.003 175.751 176.600 0.255 0.000 0.953 279 E CA 1.261 57.832 56.400 0.285 0.000 0.849 279 E CB 0.938 30.790 29.700 0.253 0.000 0.810 279 E HN 0.350 8.852 8.360 0.237 0.000 0.470 280 T N -0.306 114.404 114.554 0.261 0.000 3.109 280 T HA 0.337 nan 4.350 nan 0.000 0.311 280 T C -1.460 173.356 174.700 0.193 0.000 1.011 280 T CA -0.747 61.394 62.100 0.068 0.000 1.026 280 T CB 0.822 69.671 68.868 -0.030 0.000 1.047 280 T HN -0.522 7.872 8.240 0.257 0.000 0.448 281 W N 4.966 126.303 121.300 0.061 0.000 2.485 281 W HA 0.295 nan 4.660 nan 0.000 0.364 281 W C -2.243 174.358 176.519 0.137 0.000 1.171 281 W CA -2.484 54.909 57.345 0.081 0.000 1.304 281 W CB 1.337 30.829 29.460 0.054 0.000 1.335 281 W HN 0.144 7.897 8.180 -0.712 0.000 0.643 282 F N 0.695 120.752 119.950 0.178 0.000 2.529 282 F HA 0.401 nan 4.527 nan 0.000 0.320 282 F C -1.415 174.439 175.800 0.091 0.000 1.118 282 F CA -2.016 56.019 58.000 0.058 0.000 0.915 282 F CB 3.122 42.147 39.000 0.041 0.000 1.161 282 F HN -0.319 8.272 8.300 0.485 0.000 0.445 283 I N 7.313 127.504 120.570 -0.632 0.000 2.439 283 I HA 0.427 nan 4.170 nan 0.000 0.283 283 I C -2.237 173.473 176.117 -0.678 0.000 1.023 283 I CA -3.484 57.567 61.300 -0.414 0.000 1.100 283 I CB 3.239 41.132 38.000 -0.179 0.000 1.238 283 I HN 0.611 8.284 8.210 -0.896 0.000 0.445 284 P HA 0.127 nan 4.420 nan 0.000 0.271 284 P C -0.249 176.976 177.300 -0.126 0.000 1.218 284 P CA -0.651 62.296 63.100 -0.254 0.000 0.780 284 P CB 0.434 32.141 31.700 0.013 0.000 0.901 285 G N -0.879 107.880 108.800 -0.068 0.000 2.305 285 G HA2 -0.406 nan 3.960 nan 0.000 0.243 285 G HA3 -0.406 nan 3.960 nan 0.000 0.243 285 G C 0.065 174.978 174.900 0.022 0.000 1.288 285 G CA 0.036 45.124 45.100 -0.020 0.000 0.901 285 G HN 0.051 8.650 8.290 -0.043 -0.335 0.516 286 G N 2.789 111.615 108.800 0.044 0.000 2.144 286 G HA2 -0.437 nan 3.960 nan 0.000 0.218 286 G HA3 -0.437 nan 3.960 nan 0.000 0.218 286 G C -1.785 173.237 174.900 0.203 0.000 0.988 286 G CA -0.049 45.136 45.100 0.143 0.000 0.659 286 G HN 0.766 8.952 8.290 0.019 0.115 0.522 287 A N -2.343 120.539 122.820 0.104 0.000 2.564 287 A HA 0.763 nan 4.320 nan 0.000 0.288 287 A C -2.834 174.783 177.584 0.055 0.000 1.164 287 A CA -1.325 50.767 52.037 0.092 0.000 0.712 287 A CB 3.273 22.298 19.000 0.041 0.000 1.303 287 A HN -0.608 7.572 8.150 0.051 0.000 0.418 288 A N -2.510 120.324 122.820 0.024 0.000 2.413 288 A HA 1.036 nan 4.320 nan 0.000 0.307 288 A C -1.974 175.621 177.584 0.018 0.000 1.087 288 A CA -1.998 50.065 52.037 0.044 0.000 0.750 288 A CB 2.893 21.899 19.000 0.010 0.000 1.296 288 A HN 0.349 8.487 8.150 -0.020 0.000 0.423 289 G N -2.356 106.513 108.800 0.115 0.000 2.680 289 G HA2 0.715 nan 3.960 nan 0.000 0.290 289 G HA3 0.715 nan 3.960 nan 0.000 0.290 289 G C -3.138 171.898 174.900 0.227 0.000 1.355 289 G CA -1.313 43.877 45.100 0.149 0.000 0.903 289 G HN 0.530 8.936 8.290 0.192 0.000 0.474 290 A N -2.196 120.789 122.820 0.275 0.000 2.455 290 A HA 0.974 nan 4.320 nan 0.000 0.300 290 A C -2.942 174.837 177.584 0.325 0.000 1.040 290 A CA -1.192 51.048 52.037 0.337 0.000 0.697 290 A CB 3.314 22.540 19.000 0.377 0.000 1.265 290 A HN -0.012 8.311 8.150 0.287 0.000 0.407 291 A N 2.232 125.166 122.820 0.191 0.000 2.343 291 A HA 1.005 nan 4.320 nan 0.000 0.316 291 A C -2.793 174.893 177.584 0.170 0.000 1.104 291 A CA -2.167 49.847 52.037 -0.038 0.000 0.768 291 A CB 2.794 21.488 19.000 -0.509 0.000 1.213 291 A HN 0.630 8.921 8.150 0.235 0.000 0.456 292 F N 5.535 125.521 119.950 0.060 0.000 2.436 292 F HA 0.839 nan 4.527 nan 0.000 0.340 292 F C -2.756 173.116 175.800 0.120 0.000 1.113 292 F CA -1.723 56.365 58.000 0.147 0.000 1.022 292 F CB 3.425 42.576 39.000 0.252 0.000 1.128 292 F HN 0.694 9.131 8.300 0.229 0.000 0.466 293 Y N 8.135 128.323 120.300 -0.187 0.000 2.479 293 Y HA 0.398 nan 4.550 nan 0.000 0.338 293 Y C -2.586 173.105 175.900 -0.348 0.000 1.055 293 Y CA -1.130 56.831 58.100 -0.233 0.000 1.023 293 Y CB 4.217 42.418 38.460 -0.431 0.000 1.287 293 Y HN 0.695 8.791 8.280 -0.308 0.000 0.447 294 T N 9.200 123.254 114.554 -0.834 0.000 2.743 294 T HA 0.406 nan 4.350 nan 0.000 0.292 294 T C -0.728 173.361 174.700 -1.019 0.000 0.972 294 T CA -0.429 61.288 62.100 -0.637 0.000 0.967 294 T CB -0.051 68.657 68.868 -0.266 0.000 0.926 294 T HN 0.160 8.238 8.240 -0.835 -0.339 0.459 295 F N 7.250 126.857 119.950 -0.571 0.000 2.529 295 F HA -0.091 nan 4.527 nan 0.000 0.365 295 F C 0.815 176.488 175.800 -0.212 0.000 1.102 295 F CA 0.958 58.740 58.000 -0.363 0.000 1.271 295 F CB 0.716 39.606 39.000 -0.183 0.000 1.120 295 F HN 0.273 8.477 8.300 -0.160 0.000 0.579 296 Q N 1.532 121.384 119.800 0.086 0.000 2.245 296 Q HA 0.221 nan 4.340 nan 0.000 0.250 296 Q C -0.164 175.853 176.000 0.029 0.000 0.830 296 Q CA -0.208 55.611 55.803 0.026 0.000 0.950 296 Q CB 1.884 30.610 28.738 -0.021 0.000 1.124 296 Q HN 0.622 9.016 8.270 0.208 0.000 0.502 297 Q N -1.301 118.597 119.800 0.164 0.000 2.356 297 Q HA 0.597 nan 4.340 nan 0.000 0.270 297 Q C -2.572 173.612 176.000 0.306 0.000 1.058 297 Q CA -3.057 52.774 55.803 0.047 0.000 0.802 297 Q CB 2.681 31.326 28.738 -0.155 0.000 1.303 297 Q HN -0.833 7.659 8.270 0.370 0.000 0.444 298 P HA 0.415 nan 4.420 nan 0.000 0.276 298 P C -0.652 176.877 177.300 0.381 0.000 1.261 298 P CA -0.991 62.297 63.100 0.313 0.000 0.800 298 P CB 1.041 32.902 31.700 0.268 0.000 1.066 299 G N -2.079 106.897 108.800 0.292 0.000 2.371 299 G HA2 -0.218 nan 3.960 nan 0.000 0.663 299 G HA3 -0.218 nan 3.960 nan 0.000 0.663 299 G C -2.628 172.419 174.900 0.246 0.000 1.311 299 G CA -0.654 44.574 45.100 0.213 0.000 0.985 299 G HN 0.114 8.440 8.290 0.240 0.108 0.566 300 I N -2.330 118.321 120.570 0.135 0.000 2.371 300 I HA 0.631 nan 4.170 nan 0.000 0.290 300 I C -1.161 175.050 176.117 0.158 0.000 1.028 300 I CA -1.206 60.191 61.300 0.163 0.000 1.345 300 I CB 0.012 38.029 38.000 0.027 0.000 1.407 300 I HN -0.057 8.193 8.210 0.067 0.000 0.501 301 Y N 6.442 126.847 120.300 0.175 0.000 2.487 301 Y HA 0.373 nan 4.550 nan 0.000 0.337 301 Y C -1.261 174.801 175.900 0.270 0.000 1.076 301 Y CA -1.658 56.585 58.100 0.238 0.000 1.115 301 Y CB 3.399 42.063 38.460 0.340 0.000 1.235 301 Y HN 0.839 9.375 8.280 0.617 0.114 0.468 302 A N 0.546 123.629 122.820 0.438 0.000 2.340 302 A HA 0.650 nan 4.320 nan 0.000 0.331 302 A C -2.657 175.265 177.584 0.562 0.000 1.140 302 A CA -2.098 50.232 52.037 0.488 0.000 0.801 302 A CB 2.700 21.946 19.000 0.409 0.000 1.234 302 A HN 0.623 9.004 8.150 0.385 0.000 0.469 303 Y N 2.705 123.258 120.300 0.422 0.000 2.338 303 Y HA 0.665 nan 4.550 nan 0.000 0.333 303 Y C -2.496 173.602 175.900 0.330 0.000 0.968 303 Y CA -1.377 56.927 58.100 0.341 0.000 1.123 303 Y CB 2.619 41.311 38.460 0.388 0.000 1.165 303 Y HN 0.530 9.094 8.280 0.640 0.101 0.452 304 V N 1.323 121.145 119.914 -0.153 0.000 3.167 304 V HA 0.681 nan 4.120 nan 0.000 0.310 304 V C -2.793 173.188 176.094 -0.187 0.000 1.207 304 V CA -3.560 58.686 62.300 -0.090 0.000 1.059 304 V CB 4.150 35.824 31.823 -0.248 0.000 1.079 304 V HN 0.968 8.995 8.190 -0.271 0.000 0.446 305 N N 0.618 119.248 118.700 -0.117 0.000 2.406 305 N HA 0.076 nan 4.740 nan 0.000 0.251 305 N C -0.127 175.270 175.510 -0.189 0.000 1.069 305 N CA -0.518 52.450 53.050 -0.138 0.000 0.947 305 N CB 0.455 38.858 38.487 -0.139 0.000 1.111 305 N HN -0.291 7.979 8.380 -0.183 0.000 0.497 306 H N 5.582 124.525 119.070 -0.212 0.000 2.606 306 H HA -0.189 nan 4.556 nan 0.000 0.283 306 H C -0.324 174.924 175.328 -0.134 0.000 1.084 306 H CA 1.061 56.997 56.048 -0.187 0.000 1.191 306 H CB -0.332 29.303 29.762 -0.211 0.000 1.289 306 H HN 0.667 8.785 8.280 -0.067 0.122 0.628 307 N N 0.886 119.545 118.700 -0.068 0.000 2.500 307 N HA 0.054 nan 4.740 nan 0.000 0.236 307 N C 0.180 175.603 175.510 -0.144 0.000 1.022 307 N CA -1.609 51.414 53.050 -0.046 0.000 0.935 307 N CB -0.187 38.277 38.487 -0.038 0.000 1.147 307 N HN -0.503 7.992 8.380 -0.110 -0.182 0.512 308 L N 4.365 125.497 121.223 -0.153 0.000 2.263 308 L HA -0.360 nan 4.340 nan 0.000 0.216 308 L C 1.557 178.394 176.870 -0.056 0.000 1.111 308 L CA 2.730 57.487 54.840 -0.137 0.000 0.773 308 L CB -0.247 41.796 42.059 -0.026 0.000 0.906 308 L HN 0.364 8.538 8.230 -0.092 0.000 0.439 309 I N -1.026 119.512 120.570 -0.053 0.000 2.286 309 I HA -0.523 nan 4.170 nan 0.000 0.245 309 I C 1.895 177.955 176.117 -0.096 0.000 1.104 309 I CA 4.029 65.306 61.300 -0.039 0.000 1.397 309 I CB -0.408 37.573 38.000 -0.032 0.000 1.072 309 I HN -0.239 8.079 8.210 -0.054 -0.141 0.417 310 E N -0.380 119.736 120.200 -0.139 0.000 2.106 310 E HA -0.349 nan 4.350 nan 0.000 0.192 310 E C 2.366 178.790 176.600 -0.293 0.000 0.984 310 E CA 3.261 59.549 56.400 -0.186 0.000 0.806 310 E CB -0.316 29.283 29.700 -0.169 0.000 0.750 310 E HN -0.523 7.909 8.360 -0.123 -0.146 0.458 311 A N -0.709 121.868 122.820 -0.405 0.000 1.873 311 A HA -0.128 nan 4.320 nan 0.000 0.215 311 A C 1.549 178.683 177.584 -0.750 0.000 1.186 311 A CA 2.861 54.477 52.037 -0.701 0.000 0.616 311 A CB -0.137 18.253 19.000 -1.018 0.000 0.823 311 A HN -0.071 7.870 8.150 -0.349 0.000 0.442 312 F N -5.447 114.434 119.950 -0.115 0.000 2.720 312 F HA 0.121 nan 4.527 nan 0.000 0.301 312 F C 1.163 176.920 175.800 -0.072 0.000 1.103 312 F CA 1.364 59.315 58.000 -0.081 0.000 1.291 312 F CB 1.362 40.320 39.000 -0.070 0.000 1.086 312 F HN -0.156 7.870 8.300 -0.273 0.110 0.592 313 E N -1.316 118.904 120.200 0.032 0.000 2.332 313 E HA 0.012 nan 4.350 nan 0.000 0.202 313 E C 0.955 177.520 176.600 -0.059 0.000 0.877 313 E CA 1.224 57.624 56.400 0.000 0.000 0.979 313 E CB 1.030 30.724 29.700 -0.011 0.000 0.969 313 E HN 0.015 8.257 8.360 -0.029 0.100 0.495 314 L N -2.749 118.410 121.223 -0.107 0.000 2.477 314 L HA 0.123 nan 4.340 nan 0.000 0.220 314 L C 0.656 177.444 176.870 -0.138 0.000 1.106 314 L CA -0.064 54.689 54.840 -0.145 0.000 0.851 314 L CB 0.733 42.697 42.059 -0.158 0.000 0.994 314 L HN -0.079 8.081 8.230 -0.117 0.000 0.462 315 G N -3.097 105.601 108.800 -0.169 0.000 2.192 315 G HA2 -0.298 nan 3.960 nan 0.000 0.193 315 G HA3 -0.298 nan 3.960 nan 0.000 0.193 315 G C -0.926 173.743 174.900 -0.384 0.000 0.999 315 G CA -0.179 44.807 45.100 -0.190 0.000 0.659 315 G HN -0.519 7.665 8.290 -0.178 0.000 0.503 316 A N 1.501 123.997 122.820 -0.541 0.000 3.091 316 A HA 0.224 nan 4.320 nan 0.000 0.264 316 A C -2.478 174.598 177.584 -0.845 0.000 1.673 316 A CA -0.820 50.626 52.037 -0.985 0.000 1.362 316 A CB -1.290 17.225 19.000 -0.808 0.000 1.137 316 A HN -0.093 7.794 8.150 -0.438 0.000 0.617 317 A N 0.410 122.925 122.820 -0.508 0.000 2.437 317 A HA 0.814 nan 4.320 nan 0.000 0.293 317 A C -2.650 175.071 177.584 0.228 0.000 1.038 317 A CA -0.720 51.305 52.037 -0.021 0.000 0.708 317 A CB 3.015 21.961 19.000 -0.089 0.000 1.251 317 A HN -0.431 7.370 8.150 -0.496 0.051 0.409 318 A N 2.188 125.277 122.820 0.448 0.000 2.386 318 A HA 0.976 nan 4.320 nan 0.000 0.308 318 A C -1.936 175.858 177.584 0.349 0.000 1.128 318 A CA -1.901 50.285 52.037 0.249 0.000 0.789 318 A CB 2.996 22.113 19.000 0.195 0.000 1.325 318 A HN 0.806 9.296 8.150 0.567 0.000 0.437 319 H N -2.529 116.576 119.070 0.059 0.000 2.679 319 H HA 0.755 nan 4.556 nan 0.000 0.367 319 H C -1.651 173.642 175.328 -0.059 0.000 1.162 319 H CA -2.903 53.214 56.048 0.114 0.000 1.181 319 H CB 4.554 34.373 29.762 0.095 0.000 1.693 319 H HN 0.487 8.727 8.280 -0.066 0.000 0.538 320 F N -0.432 119.647 119.950 0.214 0.000 2.518 320 F HA 0.367 nan 4.527 nan 0.000 0.323 320 F C -1.493 174.356 175.800 0.081 0.000 1.129 320 F CA -1.060 56.971 58.000 0.051 0.000 0.920 320 F CB 3.492 42.497 39.000 0.008 0.000 1.160 320 F HN 0.772 9.300 8.300 0.550 0.102 0.440 321 K N 4.781 125.278 120.400 0.160 0.000 2.281 321 K HA 0.568 nan 4.320 nan 0.000 0.272 321 K C -1.521 175.116 176.600 0.062 0.000 1.048 321 K CA -0.696 55.666 56.287 0.126 0.000 0.898 321 K CB 0.743 33.293 32.500 0.083 0.000 1.128 321 K HN 0.933 9.125 8.250 0.074 0.103 0.460 322 V N 6.139 126.092 119.914 0.066 0.000 2.459 322 V HA 0.641 nan 4.120 nan 0.000 0.295 322 V C -0.317 175.808 176.094 0.052 0.000 1.029 322 V CA -1.689 60.581 62.300 -0.050 0.000 0.874 322 V CB 2.112 33.816 31.823 -0.199 0.000 0.985 322 V HN 0.451 8.637 8.190 0.172 0.106 0.438 323 T N 3.704 118.275 114.554 0.029 0.000 2.927 323 T HA 0.654 nan 4.350 nan 0.000 0.281 323 T C -0.741 174.002 174.700 0.071 0.000 0.998 323 T CA -2.206 59.931 62.100 0.061 0.000 1.019 323 T CB 1.910 70.807 68.868 0.049 0.000 1.061 323 T HN 0.471 8.706 8.240 -0.008 0.000 0.518 324 G N -1.151 107.701 108.800 0.086 0.000 2.359 324 G HA2 -0.131 nan 3.960 nan 0.000 0.303 324 G HA3 -0.131 nan 3.960 nan 0.000 0.303 324 G C -2.445 172.525 174.900 0.117 0.000 1.293 324 G CA -0.502 44.651 45.100 0.088 0.000 0.964 324 G HN -0.112 8.231 8.290 0.088 0.000 0.531 325 E N -0.181 120.082 120.200 0.105 0.000 2.266 325 E HA 0.133 nan 4.350 nan 0.000 0.277 325 E C -0.911 175.788 176.600 0.165 0.000 1.018 325 E CA -1.272 55.208 56.400 0.133 0.000 0.840 325 E CB 1.340 31.095 29.700 0.093 0.000 1.082 325 E HN 0.053 8.461 8.360 0.080 0.000 0.395 326 W N 3.062 124.393 121.300 0.052 0.000 2.216 326 W HA -0.150 nan 4.660 nan 0.000 0.326 326 W C -1.249 175.302 176.519 0.054 0.000 1.319 326 W CA -0.338 57.041 57.345 0.057 0.000 1.213 326 W CB 0.881 30.368 29.460 0.043 0.000 1.171 326 W HN 0.065 8.463 8.180 0.363 0.000 0.557 327 N N 8.191 126.534 118.700 -0.595 0.000 2.527 327 N HA 0.155 nan 4.740 nan 0.000 0.236 327 N C -0.173 175.135 175.510 -0.337 0.000 0.999 327 N CA -1.075 51.771 53.050 -0.340 0.000 0.935 327 N CB 0.762 39.070 38.487 -0.298 0.000 1.132 327 N HN 0.322 8.444 8.380 -1.110 -0.408 0.511 328 D N 6.851 127.266 120.400 0.026 0.000 2.348 328 D HA -0.206 nan 4.640 nan 0.000 0.216 328 D C 0.357 176.711 176.300 0.091 0.000 0.970 328 D CA 2.673 56.784 54.000 0.186 0.000 0.889 328 D CB 0.157 41.092 40.800 0.226 0.000 0.912 328 D HN 0.368 8.785 8.370 0.080 0.000 0.524 329 D N -0.801 119.610 120.400 0.019 0.000 2.162 329 D HA -0.096 nan 4.640 nan 0.000 0.203 329 D C 1.333 177.634 176.300 0.002 0.000 0.967 329 D CA 1.756 55.765 54.000 0.015 0.000 0.840 329 D CB 0.411 41.212 40.800 0.000 0.000 0.972 329 D HN -0.470 8.067 8.370 -0.012 -0.175 0.482 330 L N -1.963 119.232 121.223 -0.048 0.000 2.072 330 L HA -0.126 nan 4.340 nan 0.000 0.205 330 L C 0.589 177.462 176.870 0.005 0.000 1.079 330 L CA 1.104 55.916 54.840 -0.047 0.000 0.752 330 L CB 1.083 43.069 42.059 -0.120 0.000 0.906 330 L HN -0.758 7.621 8.230 -0.094 -0.206 0.436 331 M N -4.570 115.049 119.600 0.032 0.000 2.365 331 M HA 0.186 nan 4.480 nan 0.000 0.287 331 M C -2.497 174.037 176.300 0.391 0.000 1.154 331 M CA -0.037 55.383 55.300 0.200 0.000 0.941 331 M CB 4.287 37.051 32.600 0.274 0.000 1.704 331 M HN -0.553 7.715 8.290 -0.036 0.000 0.479 332 T N 4.311 119.036 114.554 0.285 0.000 3.012 332 T HA 0.255 nan 4.350 nan 0.000 0.330 332 T C -1.045 173.733 174.700 0.130 0.000 1.321 332 T CA -0.198 62.051 62.100 0.248 0.000 1.067 332 T CB 1.658 70.642 68.868 0.194 0.000 1.235 332 T HN -0.067 8.296 8.240 0.204 0.000 0.479 333 S N 6.110 121.851 115.700 0.067 0.000 2.416 333 S HA 0.159 nan 4.470 nan 0.000 0.302 333 S C 1.066 175.680 174.600 0.023 0.000 1.120 333 S CA -0.511 57.703 58.200 0.022 0.000 1.067 333 S CB 0.074 63.255 63.200 -0.031 0.000 1.057 333 S HN 0.383 8.720 8.310 0.046 0.000 0.518 334 V N 7.003 126.936 119.914 0.031 0.000 2.427 334 V HA -0.148 nan 4.120 nan 0.000 0.248 334 V C 0.176 176.278 176.094 0.013 0.000 1.051 334 V CA 1.174 63.490 62.300 0.026 0.000 1.048 334 V CB 0.233 32.074 31.823 0.029 0.000 0.666 334 V HN 0.281 8.493 8.190 0.037 0.000 0.456 335 L N -1.308 119.920 121.223 0.007 0.000 2.504 335 L HA 0.230 nan 4.340 nan 0.000 0.265 335 L C -1.101 175.765 176.870 -0.008 0.000 0.975 335 L CA -0.363 54.477 54.840 -0.000 0.000 0.864 335 L CB 2.016 44.076 42.059 0.002 0.000 1.212 335 L HN -0.718 7.508 8.230 0.010 0.011 0.416 336 A N 7.225 130.035 122.820 -0.016 0.000 2.466 336 A HA 0.169 nan 4.320 nan 0.000 0.238 336 A C -1.802 175.769 177.584 -0.021 0.000 1.074 336 A CA -1.618 50.404 52.037 -0.026 0.000 0.774 336 A CB -0.867 18.112 19.000 -0.036 0.000 1.015 336 A HN 0.160 8.301 8.150 -0.016 0.000 0.498 337 P HA -0.148 nan 4.420 nan 0.000 0.257 337 P C -1.537 175.752 177.300 -0.018 0.000 1.162 337 P CA 1.269 64.357 63.100 -0.020 0.000 0.762 337 P CB -0.590 31.096 31.700 -0.025 0.000 0.753 338 S N 2.407 118.098 115.700 -0.014 0.000 2.672 338 S HA 0.137 nan 4.470 nan 0.000 0.271 338 S C -0.049 174.545 174.600 -0.010 0.000 1.171 338 S CA -0.671 57.522 58.200 -0.012 0.000 0.817 338 S CB 1.193 64.386 63.200 -0.011 0.000 1.150 338 S HN -0.280 8.023 8.310 -0.012 0.000 0.478 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 8.285 8.290 -0.009 0.000 0.925