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 2dep_1_A DATA FIRST_RESID 43 DATA SEQUENCE DIPSLAEAFR DYFPIGAAIE PGYTTGQIAE LYKKHVNMLV AENAMKPASL DATA SEQUENCE QPTEGNFQWA DADRIVQFAK ENGMELRFHT LVWHNQTPDW FFLDKEGKPM DATA SEQUENCE VEETDPQKRE ENRKLLLQRL ENYIRAVVLR YKDDIKSWDV VNEVIEPNDP DATA SEQUENCE GGMRNSPWYQ ITGTEYIEVA FRATREAGGS DIKLYINDYN TDDPVKRDIL DATA SEQUENCE YELVKNLLEK GVPIDGVGHQ THIDIYNPPV ERIIESIKKF AGLGLDNIIT DATA SEQUENCE ELDMSIYSWN DRSDYGDSIP DYILTLQAKR YQELFDALKE NKDIVSAVVF DATA SEQUENCE WGISDKYSWL NGFPVKRTNA PLLFDRNFMP KPAFWAIVDP 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.402 176.300 0.170 0.000 2.045 43 D CA 0.000 54.063 54.000 0.105 0.000 0.868 43 D CB 0.000 40.845 40.800 0.074 0.000 0.688 44 I N 0.635 121.327 120.570 0.204 0.000 2.664 44 I HA 0.802 4.973 4.170 0.002 0.000 0.308 44 I C -2.141 174.134 176.117 0.263 0.000 0.984 44 I CA -1.910 59.578 61.300 0.314 0.000 1.213 44 I CB 1.631 39.801 38.000 0.283 0.000 1.379 44 I HN 0.071 nan 8.210 nan 0.000 0.501 45 P HA 0.044 nan 4.420 nan 0.000 0.274 45 P C -0.525 176.971 177.300 0.326 0.000 1.237 45 P CA -0.251 62.990 63.100 0.234 0.000 0.793 45 P CB 1.137 32.938 31.700 0.168 0.000 0.977 46 S N 1.150 116.958 115.700 0.180 0.000 2.523 46 S HA 0.077 4.548 4.470 0.002 0.000 0.275 46 S C 1.237 176.024 174.600 0.311 0.000 1.281 46 S CA -0.744 57.562 58.200 0.176 0.000 1.050 46 S CB -0.248 62.963 63.200 0.019 0.000 0.937 46 S HN 0.416 nan 8.310 nan 0.000 0.492 47 L N 6.516 128.097 121.223 0.597 0.000 1.989 47 L HA 0.054 4.396 4.340 0.002 0.000 0.211 47 L C 2.486 179.565 176.870 0.348 0.000 1.071 47 L CA 2.710 57.782 54.840 0.386 0.000 0.749 47 L CB -1.370 40.929 42.059 0.401 0.000 0.890 47 L HN 0.868 nan 8.230 nan 0.000 0.431 48 A N -0.888 122.124 122.820 0.321 0.000 1.902 48 A HA -0.246 4.075 4.320 0.002 0.000 0.217 48 A C 2.241 179.977 177.584 0.254 0.000 1.181 48 A CA 1.685 53.908 52.037 0.310 0.000 0.623 48 A CB -0.783 18.353 19.000 0.226 0.000 0.818 48 A HN 0.571 nan 8.150 nan 0.000 0.443 49 E N 0.479 120.774 120.200 0.159 0.000 2.160 49 E HA -0.091 4.260 4.350 0.002 0.000 0.195 49 E C 1.897 178.523 176.600 0.044 0.000 0.991 49 E CA 1.490 57.945 56.400 0.092 0.000 0.810 49 E CB -0.500 29.233 29.700 0.055 0.000 0.742 49 E HN 0.484 nan 8.360 nan 0.000 0.466 50 A N -0.743 122.070 122.820 -0.012 0.000 2.019 50 A HA -0.091 4.230 4.320 0.002 0.000 0.219 50 A C 1.300 178.624 177.584 -0.433 0.000 1.164 50 A CA 1.060 52.938 52.037 -0.264 0.000 0.644 50 A CB -0.499 18.233 19.000 -0.446 0.000 0.805 50 A HN 0.311 nan 8.150 nan 0.000 0.449 51 F N -1.160 118.850 119.950 0.099 0.000 2.684 51 F HA 0.264 4.792 4.527 0.002 0.000 0.298 51 F C 1.626 177.519 175.800 0.155 0.000 1.120 51 F CA -0.240 57.855 58.000 0.159 0.000 1.332 51 F CB 0.141 39.274 39.000 0.222 0.000 0.986 51 F HN 0.198 nan 8.300 nan 0.000 0.524 52 R N 1.101 121.713 120.500 0.187 0.000 2.119 52 R HA -0.193 4.148 4.340 0.002 0.000 0.246 52 R C 0.982 177.309 176.300 0.044 0.000 1.146 52 R CA 2.292 58.459 56.100 0.112 0.000 0.962 52 R CB -0.534 29.799 30.300 0.054 0.000 0.863 52 R HN 0.067 nan 8.270 nan 0.000 0.442 53 D N -1.142 119.242 120.400 -0.026 0.000 2.328 53 D HA 0.015 4.656 4.640 0.002 0.000 0.226 53 D C 0.332 176.272 176.300 -0.600 0.000 1.066 53 D CA 0.585 54.418 54.000 -0.278 0.000 0.861 53 D CB 0.247 40.824 40.800 -0.373 0.000 0.912 53 D HN 0.378 nan 8.370 nan 0.000 0.521 54 Y N -0.558 119.637 120.300 -0.175 0.000 2.886 54 Y HA 0.231 4.782 4.550 0.001 0.000 0.244 54 Y C 0.521 176.159 175.900 -0.437 0.000 1.017 54 Y CA -0.345 57.464 58.100 -0.485 0.000 1.389 54 Y CB 0.663 38.559 38.460 -0.940 0.000 1.477 54 Y HN -0.198 nan 8.280 nan 0.000 0.466 55 F N -2.240 117.919 119.950 0.348 0.000 2.769 55 F HA 0.555 5.084 4.527 0.002 0.000 0.313 55 F C -3.219 172.699 175.800 0.197 0.000 1.146 55 F CA -2.662 55.462 58.000 0.207 0.000 0.934 55 F CB 0.712 39.803 39.000 0.151 0.000 1.283 55 F HN -0.342 nan 8.300 nan 0.000 0.443 56 P HA 0.225 nan 4.420 nan 0.000 0.272 56 P C -0.817 176.652 177.300 0.282 0.000 1.223 56 P CA -0.082 63.191 63.100 0.287 0.000 0.784 56 P CB 1.356 33.164 31.700 0.181 0.000 0.923 57 I N 1.349 122.079 120.570 0.266 0.000 2.389 57 I HA 0.433 4.605 4.170 0.002 0.000 0.288 57 I C 0.934 177.190 176.117 0.233 0.000 0.999 57 I CA -0.188 61.267 61.300 0.259 0.000 1.129 57 I CB 0.933 39.134 38.000 0.335 0.000 1.288 57 I HN 0.443 nan 8.210 nan 0.000 0.444 58 G N 4.107 113.033 108.800 0.210 0.000 2.644 58 G HA2 0.880 4.841 3.960 0.002 0.000 0.307 58 G HA3 0.880 4.841 3.960 0.002 0.000 0.307 58 G C -1.460 173.602 174.900 0.271 0.000 1.250 58 G CA -0.652 44.564 45.100 0.194 0.000 0.996 58 G HN 0.758 nan 8.290 nan 0.000 0.489 59 A N -1.162 121.797 122.820 0.232 0.000 2.547 59 A HA 0.837 5.158 4.320 0.002 0.000 0.297 59 A C -0.034 177.630 177.584 0.134 0.000 1.056 59 A CA 0.058 52.247 52.037 0.253 0.000 0.688 59 A CB 1.129 20.307 19.000 0.296 0.000 1.282 59 A HN 2.081 nan 8.150 nan 0.000 0.400 60 A N 1.086 123.876 122.820 -0.050 0.000 2.386 60 A HA 0.708 5.030 4.320 0.002 0.000 0.248 60 A C 0.008 177.501 177.584 -0.151 0.000 1.082 60 A CA 0.155 51.962 52.037 -0.385 0.000 0.789 60 A CB 0.177 18.431 19.000 -1.242 0.000 1.025 60 A HN 1.654 nan 8.150 nan 0.000 0.490 61 I N -0.450 119.969 120.570 -0.252 0.000 3.004 61 I HA 0.398 4.569 4.170 0.002 0.000 0.305 61 I C -1.173 174.721 176.117 -0.373 0.000 1.312 61 I CA -0.534 60.633 61.300 -0.221 0.000 0.992 61 I CB 1.965 39.689 38.000 -0.461 0.000 1.282 61 I HN 0.658 nan 8.210 nan 0.000 0.449 62 E N 5.830 125.662 120.200 -0.614 0.000 2.221 62 E HA 0.363 4.714 4.350 0.002 0.000 0.268 62 E C -2.079 174.098 176.600 -0.704 0.000 0.933 62 E CA -1.762 54.170 56.400 -0.780 0.000 0.809 62 E CB 1.972 30.910 29.700 -1.271 0.000 1.190 62 E HN 0.369 nan 8.360 nan 0.000 0.406 63 P HA -0.162 nan 4.420 nan 0.000 0.218 63 P C 1.135 178.220 177.300 -0.358 0.000 1.148 63 P CA 1.256 64.147 63.100 -0.349 0.000 0.822 63 P CB 0.201 31.772 31.700 -0.215 0.000 0.784 64 G N -1.349 107.206 108.800 -0.408 0.000 2.559 64 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 64 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 64 G C 0.712 175.550 174.900 -0.103 0.000 1.126 64 G CA 0.215 45.170 45.100 -0.241 0.000 0.778 64 G HN 0.225 nan 8.290 nan 0.000 0.543 65 Y N 1.086 121.192 120.300 -0.325 0.000 2.470 65 Y HA 0.167 4.718 4.550 0.002 0.000 0.284 65 Y C 2.327 177.914 175.900 -0.520 0.000 1.188 65 Y CA -0.191 57.708 58.100 -0.335 0.000 1.269 65 Y CB -0.917 37.367 38.460 -0.292 0.000 1.094 65 Y HN 0.191 nan 8.280 nan 0.000 0.518 66 T N -2.865 111.386 114.554 -0.505 0.000 3.169 66 T HA 0.166 4.517 4.350 0.002 0.000 0.250 66 T C 0.657 175.048 174.700 -0.515 0.000 1.111 66 T CA 0.425 61.941 62.100 -0.975 0.000 1.010 66 T CB -0.549 67.798 68.868 -0.868 0.000 0.984 66 T HN 0.260 nan 8.240 nan 0.000 0.537 67 T N -2.922 111.494 114.554 -0.229 0.000 2.841 67 T HA 0.693 5.044 4.350 0.002 0.000 0.296 67 T C 0.344 175.034 174.700 -0.016 0.000 1.166 67 T CA -0.212 61.846 62.100 -0.070 0.000 1.007 67 T CB 1.534 70.381 68.868 -0.034 0.000 1.253 67 T HN 1.156 nan 8.240 nan 0.000 0.511 68 G N 0.548 109.362 108.800 0.022 0.000 2.725 68 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 68 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 68 G C 0.489 175.416 174.900 0.044 0.000 1.357 68 G CA 0.669 45.797 45.100 0.045 0.000 0.866 68 G HN 1.116 nan 8.290 nan 0.000 0.548 69 Q N -0.965 118.880 119.800 0.075 0.000 2.096 69 Q HA -0.131 4.211 4.340 0.002 0.000 0.204 69 Q C 2.698 178.633 176.000 -0.108 0.000 0.982 69 Q CA 2.345 58.184 55.803 0.060 0.000 0.850 69 Q CB -0.191 28.668 28.738 0.202 0.000 0.901 69 Q HN 0.824 nan 8.270 nan 0.000 0.422 70 I N 0.738 121.215 120.570 -0.155 0.000 2.264 70 I HA -0.225 3.946 4.170 0.002 0.000 0.248 70 I C 2.010 178.052 176.117 -0.125 0.000 1.111 70 I CA 1.711 62.735 61.300 -0.461 0.000 1.382 70 I CB -0.512 37.348 38.000 -0.234 0.000 1.060 70 I HN 0.279 nan 8.210 nan 0.000 0.418 71 A N -0.066 122.756 122.820 0.002 0.000 1.933 71 A HA -0.175 4.146 4.320 0.002 0.000 0.218 71 A C 2.152 179.850 177.584 0.189 0.000 1.175 71 A CA 1.683 53.785 52.037 0.107 0.000 0.628 71 A CB -0.647 18.353 19.000 -0.000 0.000 0.814 71 A HN 0.503 nan 8.150 nan 0.000 0.444 72 E N -0.548 119.681 120.200 0.049 0.000 2.150 72 E HA -0.142 4.209 4.350 0.002 0.000 0.193 72 E C 1.897 178.458 176.600 -0.066 0.000 0.985 72 E CA 0.849 57.255 56.400 0.011 0.000 0.814 72 E CB -0.402 29.287 29.700 -0.018 0.000 0.752 72 E HN 0.532 nan 8.360 nan 0.000 0.466 73 L N -0.064 121.049 121.223 -0.185 0.000 2.056 73 L HA -0.161 4.180 4.340 0.002 0.000 0.207 73 L C 2.073 178.820 176.870 -0.206 0.000 1.078 73 L CA 1.525 56.163 54.840 -0.337 0.000 0.749 73 L CB -0.551 41.075 42.059 -0.722 0.000 0.901 73 L HN 0.028 nan 8.230 nan 0.000 0.433 74 Y N 0.103 120.334 120.300 -0.116 0.000 2.163 74 Y HA -0.233 4.318 4.550 0.002 0.000 0.288 74 Y C 2.493 178.403 175.900 0.017 0.000 1.136 74 Y CA 1.818 59.923 58.100 0.008 0.000 1.147 74 Y CB -0.340 38.207 38.460 0.146 0.000 0.987 74 Y HN 0.132 nan 8.280 nan 0.000 0.509 75 K N 0.096 120.607 120.400 0.186 0.000 2.152 75 K HA -0.228 4.093 4.320 0.002 0.000 0.206 75 K C 2.052 178.622 176.600 -0.049 0.000 1.048 75 K CA 1.697 58.005 56.287 0.035 0.000 0.933 75 K CB -0.109 32.402 32.500 0.019 0.000 0.721 75 K HN 0.200 nan 8.250 nan 0.000 0.447 76 K N -0.126 120.196 120.400 -0.130 0.000 2.186 76 K HA -0.065 4.256 4.320 0.002 0.000 0.202 76 K C 1.483 177.842 176.600 -0.401 0.000 1.052 76 K CA 0.912 57.016 56.287 -0.306 0.000 0.965 76 K CB 0.267 32.479 32.500 -0.480 0.000 0.746 76 K HN 0.231 nan 8.250 nan 0.000 0.457 77 H N -0.544 118.516 119.070 -0.017 0.000 2.750 77 H HA 0.112 4.669 4.556 0.002 0.000 0.263 77 H C 0.341 175.728 175.328 0.098 0.000 0.964 77 H CA 0.570 56.648 56.048 0.049 0.000 1.205 77 H CB 0.882 30.656 29.762 0.021 0.000 1.454 77 H HN 0.090 nan 8.280 nan 0.000 0.503 78 V N 0.703 120.727 119.914 0.184 0.000 2.914 78 V HA 0.396 4.517 4.120 0.002 0.000 0.314 78 V C 0.028 176.205 176.094 0.138 0.000 1.084 78 V CA -1.035 61.381 62.300 0.194 0.000 0.963 78 V CB 2.324 34.287 31.823 0.233 0.000 1.025 78 V HN 0.249 nan 8.190 nan 0.000 0.432 79 N N 2.090 120.871 118.700 0.135 0.000 2.291 79 N HA 0.430 5.171 4.740 0.002 0.000 0.244 79 N C -0.547 175.009 175.510 0.077 0.000 1.216 79 N CA -0.208 52.894 53.050 0.087 0.000 0.879 79 N CB 0.852 39.394 38.487 0.092 0.000 1.167 79 N HN 0.912 nan 8.380 nan 0.000 0.515 80 M N 0.514 120.169 119.600 0.092 0.000 2.414 80 M HA 0.463 4.945 4.480 0.002 0.000 0.287 80 M C -2.338 174.005 176.300 0.072 0.000 1.181 80 M CA -0.582 54.757 55.300 0.066 0.000 0.933 80 M CB 1.850 34.491 32.600 0.069 0.000 1.732 80 M HN -0.014 nan 8.290 nan 0.000 0.486 81 L N 3.277 124.514 121.223 0.023 0.000 2.376 81 L HA 0.937 5.278 4.340 0.002 0.000 0.258 81 L C -1.408 175.428 176.870 -0.057 0.000 1.013 81 L CA -1.092 53.749 54.840 0.002 0.000 0.822 81 L CB 2.385 44.435 42.059 -0.014 0.000 1.388 81 L HN 0.568 nan 8.230 nan 0.000 0.413 82 V N 0.845 120.703 119.914 -0.093 0.000 2.932 82 V HA 0.778 4.900 4.120 0.002 0.000 0.307 82 V C -0.750 175.219 176.094 -0.208 0.000 1.147 82 V CA -0.394 61.823 62.300 -0.137 0.000 0.951 82 V CB 2.153 33.929 31.823 -0.079 0.000 1.031 82 V HN 0.847 nan 8.190 nan 0.000 0.426 83 A N 3.642 126.332 122.820 -0.215 0.000 2.409 83 A HA 0.401 4.722 4.320 0.002 0.000 0.267 83 A C 0.931 178.400 177.584 -0.191 0.000 1.127 83 A CA 0.467 52.368 52.037 -0.226 0.000 0.795 83 A CB 0.464 19.329 19.000 -0.226 0.000 1.061 83 A HN 1.070 nan 8.150 nan 0.000 0.502 84 E N 2.088 122.105 120.200 -0.305 0.000 2.110 84 E HA -0.174 4.178 4.350 0.002 0.000 0.193 84 E C 0.598 177.247 176.600 0.081 0.000 0.988 84 E CA 1.647 57.861 56.400 -0.310 0.000 0.804 84 E CB 0.085 29.549 29.700 -0.394 0.000 0.745 84 E HN 0.804 nan 8.360 nan 0.000 0.458 85 N N -1.735 116.966 118.700 0.001 0.000 2.113 85 N HA 0.096 4.837 4.740 0.002 0.000 0.236 85 N C 1.067 176.583 175.510 0.011 0.000 1.263 85 N CA 0.633 53.720 53.050 0.062 0.000 0.831 85 N CB 0.350 38.865 38.487 0.047 0.000 1.259 85 N HN 0.065 nan 8.380 nan 0.000 0.469 86 A N 0.703 123.491 122.820 -0.053 0.000 2.178 86 A HA 0.053 4.374 4.320 0.002 0.000 0.218 86 A C 1.650 179.224 177.584 -0.016 0.000 1.157 86 A CA 1.001 53.014 52.037 -0.040 0.000 0.689 86 A CB -0.329 18.624 19.000 -0.078 0.000 0.787 86 A HN 0.183 nan 8.150 nan 0.000 0.465 87 M N -0.878 118.664 119.600 -0.097 0.000 2.496 87 M HA 0.157 4.638 4.480 0.002 0.000 0.330 87 M C -0.264 175.985 176.300 -0.084 0.000 1.133 87 M CA 0.002 55.202 55.300 -0.167 0.000 0.964 87 M CB 0.548 32.740 32.600 -0.680 0.000 1.401 87 M HN 0.106 nan 8.290 nan 0.000 0.520 88 K N 0.645 121.063 120.400 0.030 0.000 2.107 88 K HA 0.211 4.532 4.320 0.002 0.000 0.251 88 K C -1.808 174.930 176.600 0.230 0.000 1.012 88 K CA -1.619 54.740 56.287 0.120 0.000 0.920 88 K CB 0.502 33.093 32.500 0.151 0.000 1.033 88 K HN -0.247 nan 8.250 nan 0.000 0.478 89 P HA -0.258 nan 4.420 nan 0.000 0.216 89 P C 0.824 178.196 177.300 0.121 0.000 1.153 89 P CA 1.563 64.757 63.100 0.156 0.000 0.858 89 P CB 0.105 31.755 31.700 -0.083 0.000 0.789 90 A N -1.094 121.774 122.820 0.080 0.000 2.019 90 A HA -0.164 4.157 4.320 0.002 0.000 0.219 90 A C 2.254 179.881 177.584 0.073 0.000 1.164 90 A CA 2.115 54.189 52.037 0.063 0.000 0.644 90 A CB -1.293 17.722 19.000 0.025 0.000 0.805 90 A HN 0.160 nan 8.150 nan 0.000 0.449 91 S N -0.521 115.236 115.700 0.095 0.000 2.404 91 S HA 0.105 4.577 4.470 0.002 0.000 0.223 91 S C 1.751 176.402 174.600 0.084 0.000 1.040 91 S CA 0.952 59.200 58.200 0.080 0.000 0.957 91 S CB -0.275 62.974 63.200 0.081 0.000 0.826 91 S HN 0.515 nan 8.310 nan 0.000 0.491 92 L N 0.373 121.699 121.223 0.171 0.000 2.131 92 L HA 0.130 4.471 4.340 0.002 0.000 0.206 92 L C 1.508 178.387 176.870 0.015 0.000 1.087 92 L CA 0.937 55.867 54.840 0.150 0.000 0.767 92 L CB -0.067 42.264 42.059 0.452 0.000 0.917 92 L HN 0.273 nan 8.230 nan 0.000 0.441 93 Q N -0.109 119.726 119.800 0.058 0.000 3.230 93 Q HA 0.167 4.508 4.340 0.002 0.000 0.303 93 Q C -1.903 174.110 176.000 0.020 0.000 0.884 93 Q CA -1.458 54.233 55.803 -0.187 0.000 0.859 93 Q CB 1.293 29.855 28.738 -0.293 0.000 1.432 93 Q HN -0.027 nan 8.270 nan 0.000 0.403 94 P HA -0.164 nan 4.420 nan 0.000 0.216 94 P C 0.336 177.693 177.300 0.095 0.000 1.154 94 P CA 1.471 64.608 63.100 0.062 0.000 0.865 94 P CB 0.168 31.861 31.700 -0.012 0.000 0.789 95 T N -4.175 110.260 114.554 -0.198 0.000 2.903 95 T HA 0.360 4.711 4.350 0.002 0.000 0.299 95 T C -0.595 173.482 174.700 -1.038 0.000 1.093 95 T CA -1.081 60.639 62.100 -0.633 0.000 1.002 95 T CB 2.065 70.678 68.868 -0.425 0.000 1.127 95 T HN -0.084 nan 8.240 nan 0.000 0.488 96 E N 0.267 119.363 120.200 -1.840 0.000 2.558 96 E HA 0.328 4.679 4.350 0.002 0.000 0.255 96 E C 1.461 177.607 176.600 -0.757 0.000 0.968 96 E CA 1.357 56.788 56.400 -1.615 0.000 0.939 96 E CB -0.519 28.191 29.700 -1.651 0.000 0.921 96 E HN 1.172 nan 8.360 nan 0.000 0.477 97 G N 4.320 112.792 108.800 -0.547 0.000 2.205 97 G HA2 -0.266 3.695 3.960 0.002 0.000 0.261 97 G HA3 -0.266 3.695 3.960 0.002 0.000 0.261 97 G C -0.060 174.762 174.900 -0.130 0.000 0.980 97 G CA 0.191 45.175 45.100 -0.192 0.000 0.632 97 G HN 0.629 nan 8.290 nan 0.000 0.533 98 N N 0.837 119.336 118.700 -0.335 0.000 2.936 98 N HA 0.469 5.211 4.740 0.002 0.000 0.243 98 N C -0.415 174.934 175.510 -0.268 0.000 1.149 98 N CA -0.183 52.747 53.050 -0.200 0.000 0.914 98 N CB 0.206 38.570 38.487 -0.206 0.000 1.179 98 N HN 0.171 nan 8.380 nan 0.000 0.502 99 F N 0.774 120.614 119.950 -0.183 0.000 2.410 99 F HA 0.199 4.727 4.527 0.002 0.000 0.334 99 F C 1.154 176.647 175.800 -0.512 0.000 1.134 99 F CA -0.021 57.722 58.000 -0.429 0.000 1.227 99 F CB 0.808 39.416 39.000 -0.654 0.000 1.194 99 F HN 0.012 nan 8.300 nan 0.000 0.571 100 Q N 2.667 122.209 119.800 -0.429 0.000 2.347 100 Q HA 0.138 4.479 4.340 0.002 0.000 0.265 100 Q C -0.670 175.212 176.000 -0.196 0.000 1.024 100 Q CA -0.252 55.413 55.803 -0.231 0.000 0.731 100 Q CB 1.116 29.802 28.738 -0.085 0.000 1.245 100 Q HN 0.914 nan 8.270 nan 0.000 0.472 101 W N 0.643 122.066 121.300 0.205 0.000 2.993 101 W HA 0.228 4.889 4.660 0.002 0.000 0.290 101 W C 1.795 178.419 176.519 0.174 0.000 1.203 101 W CA 0.332 57.810 57.345 0.223 0.000 1.582 101 W CB 0.318 29.887 29.460 0.182 0.000 1.033 101 W HN 0.740 nan 8.180 nan 0.000 0.594 102 A N 1.392 124.397 122.820 0.308 0.000 1.881 102 A HA -0.309 4.012 4.320 0.002 0.000 0.219 102 A C 1.727 179.398 177.584 0.145 0.000 1.215 102 A CA 2.656 54.809 52.037 0.194 0.000 0.648 102 A CB -0.987 18.086 19.000 0.121 0.000 0.832 102 A HN 0.171 nan 8.150 nan 0.000 0.455 103 D N -0.358 120.106 120.400 0.106 0.000 2.097 103 D HA -0.053 4.588 4.640 0.002 0.000 0.195 103 D C 2.284 178.610 176.300 0.044 0.000 0.989 103 D CA 1.690 55.713 54.000 0.039 0.000 0.827 103 D CB -0.586 40.217 40.800 0.003 0.000 0.966 103 D HN 0.455 nan 8.370 nan 0.000 0.456 104 A N 1.170 124.065 122.820 0.125 0.000 1.902 104 A HA -0.192 4.129 4.320 0.002 0.000 0.217 104 A C 1.841 179.479 177.584 0.090 0.000 1.181 104 A CA 1.765 53.853 52.037 0.086 0.000 0.623 104 A CB -0.448 18.692 19.000 0.232 0.000 0.818 104 A HN 0.033 nan 8.150 nan 0.000 0.443 105 D N -0.745 119.802 120.400 0.246 0.000 2.144 105 D HA -0.153 4.488 4.640 0.002 0.000 0.199 105 D C 2.086 178.455 176.300 0.115 0.000 0.984 105 D CA 1.454 55.592 54.000 0.230 0.000 0.834 105 D CB -0.270 40.673 40.800 0.239 0.000 0.955 105 D HN 0.346 nan 8.370 nan 0.000 0.465 106 R N 1.007 121.552 120.500 0.076 0.000 2.081 106 R HA -0.022 4.319 4.340 0.002 0.000 0.235 106 R C 2.209 178.522 176.300 0.021 0.000 1.131 106 R CA 0.985 57.105 56.100 0.034 0.000 0.960 106 R CB -0.865 29.429 30.300 -0.010 0.000 0.856 106 R HN 0.210 nan 8.270 nan 0.000 0.436 107 I N -0.264 120.292 120.570 -0.024 0.000 2.315 107 I HA -0.235 3.936 4.170 0.002 0.000 0.248 107 I C 2.040 178.167 176.117 0.016 0.000 1.117 107 I CA 0.981 62.258 61.300 -0.038 0.000 1.404 107 I CB -0.193 37.733 38.000 -0.124 0.000 1.071 107 I HN -0.018 nan 8.210 nan 0.000 0.419 108 V N 0.562 120.471 119.914 -0.008 0.000 2.343 108 V HA -0.314 3.807 4.120 0.002 0.000 0.247 108 V C 2.474 178.592 176.094 0.041 0.000 1.051 108 V CA 2.109 64.410 62.300 0.003 0.000 1.036 108 V CB -0.661 31.183 31.823 0.034 0.000 0.654 108 V HN 0.446 nan 8.190 nan 0.000 0.451 109 Q N -0.083 119.758 119.800 0.068 0.000 2.084 109 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 109 Q C 1.927 177.973 176.000 0.076 0.000 0.978 109 Q CA 2.093 57.936 55.803 0.067 0.000 0.844 109 Q CB -0.639 28.145 28.738 0.075 0.000 0.898 109 Q HN 0.576 nan 8.270 nan 0.000 0.426 110 F N 0.366 120.285 119.950 -0.051 0.000 2.134 110 F HA -0.087 4.441 4.527 0.002 0.000 0.299 110 F C 1.903 177.666 175.800 -0.063 0.000 1.097 110 F CA 1.582 59.542 58.000 -0.066 0.000 1.264 110 F CB -0.766 38.169 39.000 -0.108 0.000 1.001 110 F HN 0.159 nan 8.300 nan 0.000 0.479 111 A N 0.319 123.090 122.820 -0.083 0.000 1.877 111 A HA -0.205 4.116 4.320 0.002 0.000 0.216 111 A C 2.255 179.745 177.584 -0.157 0.000 1.186 111 A CA 1.933 53.872 52.037 -0.162 0.000 0.620 111 A CB -0.708 18.258 19.000 -0.056 0.000 0.822 111 A HN 0.451 nan 8.150 nan 0.000 0.443 112 K N -0.202 120.147 120.400 -0.084 0.000 2.097 112 K HA -0.142 4.179 4.320 0.002 0.000 0.206 112 K C 1.867 178.415 176.600 -0.086 0.000 1.049 112 K CA 1.570 57.821 56.287 -0.060 0.000 0.933 112 K CB -0.178 32.312 32.500 -0.018 0.000 0.717 112 K HN 0.614 nan 8.250 nan 0.000 0.442 113 E N 0.465 120.597 120.200 -0.113 0.000 2.265 113 E HA -0.097 4.254 4.350 0.002 0.000 0.196 113 E C 0.833 177.334 176.600 -0.165 0.000 0.996 113 E CA 0.653 56.984 56.400 -0.115 0.000 0.832 113 E CB 0.075 29.715 29.700 -0.100 0.000 0.756 113 E HN 0.291 nan 8.360 nan 0.000 0.491 114 N N -0.410 118.138 118.700 -0.253 0.000 2.234 114 N HA 0.062 4.803 4.740 0.002 0.000 0.227 114 N C 0.381 175.796 175.510 -0.158 0.000 1.151 114 N CA 0.564 53.465 53.050 -0.248 0.000 0.865 114 N CB 1.612 39.839 38.487 -0.434 0.000 1.066 114 N HN 0.148 nan 8.380 nan 0.000 0.515 115 G N 1.804 110.535 108.800 -0.114 0.000 2.283 115 G HA2 -0.308 3.653 3.960 0.002 0.000 0.280 115 G HA3 -0.308 3.653 3.960 0.002 0.000 0.280 115 G C 0.063 174.932 174.900 -0.052 0.000 1.029 115 G CA 0.386 45.447 45.100 -0.065 0.000 0.840 115 G HN 0.257 nan 8.290 nan 0.000 0.505 116 M N 0.108 119.662 119.600 -0.076 0.000 2.318 116 M HA 0.400 4.881 4.480 0.002 0.000 0.347 116 M C 0.654 176.941 176.300 -0.021 0.000 1.175 116 M CA -0.423 54.852 55.300 -0.043 0.000 1.075 116 M CB 1.158 33.718 32.600 -0.066 0.000 1.614 116 M HN 0.209 nan 8.290 nan 0.000 0.456 117 E N 2.018 122.222 120.200 0.006 0.000 2.392 117 E HA 0.445 4.796 4.350 0.002 0.000 0.259 117 E C -1.172 175.422 176.600 -0.009 0.000 1.108 117 E CA -0.214 56.192 56.400 0.010 0.000 0.916 117 E CB 0.975 30.694 29.700 0.030 0.000 0.989 117 E HN 0.471 nan 8.360 nan 0.000 0.432 118 L N 1.608 122.818 121.223 -0.023 0.000 2.354 118 L HA 0.521 4.862 4.340 0.002 0.000 0.269 118 L C -0.104 176.706 176.870 -0.101 0.000 1.005 118 L CA -0.718 54.082 54.840 -0.067 0.000 0.819 118 L CB 1.673 43.681 42.059 -0.085 0.000 1.311 118 L HN 0.318 nan 8.230 nan 0.000 0.423 119 R N 1.496 121.912 120.500 -0.139 0.000 2.740 119 R HA 0.455 4.796 4.340 0.002 0.000 0.282 119 R C -1.511 174.647 176.300 -0.238 0.000 0.969 119 R CA -0.751 55.247 56.100 -0.170 0.000 0.918 119 R CB 2.715 32.941 30.300 -0.123 0.000 1.175 119 R HN 0.355 nan 8.270 nan 0.000 0.464 120 F N 2.238 121.896 119.950 -0.487 0.000 2.404 120 F HA 0.246 4.774 4.527 0.002 0.000 0.354 120 F C -0.438 175.270 175.800 -0.153 0.000 1.122 120 F CA -0.516 57.175 58.000 -0.515 0.000 1.080 120 F CB 0.656 38.948 39.000 -1.182 0.000 1.131 120 F HN 0.487 nan 8.300 nan 0.000 0.471 121 H N 3.901 122.553 119.070 -0.697 0.000 2.800 121 H HA 0.478 5.035 4.556 0.002 0.000 0.322 121 H C -1.134 173.900 175.328 -0.489 0.000 0.979 121 H CA -0.142 55.679 56.048 -0.379 0.000 1.277 121 H CB 1.282 30.938 29.762 -0.177 0.000 1.484 121 H HN 0.661 nan 8.280 nan 0.000 0.512 122 T N 4.720 118.961 114.554 -0.521 0.000 2.942 122 T HA 0.198 4.549 4.350 0.002 0.000 0.327 122 T C 0.749 175.649 174.700 0.333 0.000 1.360 122 T CA -0.696 61.335 62.100 -0.114 0.000 1.055 122 T CB 0.950 69.534 68.868 -0.472 0.000 1.261 122 T HN 0.574 nan 8.240 nan 0.000 0.485 123 L N 2.709 124.241 121.223 0.515 0.000 2.093 123 L HA 0.233 4.575 4.340 0.002 0.000 0.208 123 L C 0.417 177.472 176.870 0.308 0.000 1.085 123 L CA 0.797 55.923 54.840 0.476 0.000 0.755 123 L CB 0.060 42.275 42.059 0.259 0.000 0.904 123 L HN 0.384 nan 8.230 nan 0.000 0.435 124 V N -1.432 118.565 119.914 0.139 0.000 2.577 124 V HA 0.410 4.532 4.120 0.002 0.000 0.303 124 V C -1.481 174.751 176.094 0.229 0.000 1.042 124 V CA -0.633 61.700 62.300 0.056 0.000 0.872 124 V CB 2.331 34.034 31.823 -0.200 0.000 0.998 124 V HN 0.208 nan 8.190 nan 0.000 0.423 125 W N 5.281 126.644 121.300 0.105 0.000 3.707 125 W HA 0.432 5.093 4.660 0.002 0.000 0.294 125 W C 0.841 177.495 176.519 0.225 0.000 1.248 125 W CA -0.984 56.442 57.345 0.134 0.000 1.217 125 W CB 1.173 30.623 29.460 -0.016 0.000 1.306 125 W HN 0.819 nan 8.180 nan 0.000 0.532 126 H N 1.445 120.634 119.070 0.199 0.000 2.491 126 H HA 0.097 4.654 4.556 0.002 0.000 0.290 126 H C -0.422 174.677 175.328 -0.383 0.000 1.050 126 H CA 1.104 57.120 56.048 -0.052 0.000 1.309 126 H CB -0.084 29.657 29.762 -0.035 0.000 1.392 126 H HN 0.378 nan 8.280 nan 0.000 0.554 127 N N 0.880 118.666 118.700 -1.522 0.000 2.482 127 N HA 0.057 4.798 4.740 0.002 0.000 0.279 127 N C -0.431 174.480 175.510 -1.000 0.000 1.182 127 N CA -0.591 51.588 53.050 -1.450 0.000 0.969 127 N CB 0.997 38.208 38.487 -2.127 0.000 1.201 127 N HN 0.108 nan 8.380 nan 0.000 0.523 128 Q N -0.380 119.051 119.800 -0.615 0.000 2.416 128 Q HA -0.195 4.146 4.340 0.002 0.000 0.319 128 Q C -1.081 174.834 176.000 -0.141 0.000 1.318 128 Q CA 0.583 56.217 55.803 -0.281 0.000 0.915 128 Q CB -1.399 27.239 28.738 -0.167 0.000 1.184 128 Q HN 0.462 nan 8.270 nan 0.000 0.444 129 T N 0.773 115.234 114.554 -0.155 0.000 2.840 129 T HA 0.425 4.776 4.350 0.002 0.000 0.287 129 T C -2.419 172.218 174.700 -0.105 0.000 0.991 129 T CA -1.265 60.758 62.100 -0.127 0.000 0.964 129 T CB 1.677 70.469 68.868 -0.126 0.000 0.954 129 T HN -0.085 nan 8.240 nan 0.000 0.438 130 P HA 0.045 nan 4.420 nan 0.000 0.264 130 P C 0.695 177.859 177.300 -0.226 0.000 1.183 130 P CA -0.073 62.966 63.100 -0.102 0.000 0.763 130 P CB 0.553 32.236 31.700 -0.027 0.000 0.807 131 D N 3.429 123.786 120.400 -0.072 0.000 2.310 131 D HA -0.180 4.461 4.640 0.002 0.000 0.212 131 D C 1.505 177.752 176.300 -0.089 0.000 0.965 131 D CA 0.919 54.908 54.000 -0.018 0.000 0.879 131 D CB -0.770 40.053 40.800 0.039 0.000 0.921 131 D HN 0.614 nan 8.370 nan 0.000 0.510 132 W N 0.197 121.419 121.300 -0.132 0.000 2.392 132 W HA -0.124 4.537 4.660 0.002 0.000 0.279 132 W C 1.153 177.470 176.519 -0.337 0.000 1.225 132 W CA -0.113 57.101 57.345 -0.218 0.000 1.233 132 W CB -1.327 27.972 29.460 -0.269 0.000 1.122 132 W HN -0.189 nan 8.180 nan 0.000 0.561 133 F N 1.016 120.159 119.950 -1.344 0.000 2.154 133 F HA -0.151 4.377 4.527 0.002 0.000 0.301 133 F C 1.613 176.697 175.800 -1.193 0.000 1.087 133 F CA 1.888 58.896 58.000 -1.653 0.000 1.274 133 F CB -0.899 36.712 39.000 -2.315 0.000 1.009 133 F HN -0.247 nan 8.300 nan 0.000 0.485 134 F N -0.390 119.413 119.950 -0.244 0.000 2.684 134 F HA 0.277 4.805 4.527 0.002 0.000 0.298 134 F C 0.058 175.789 175.800 -0.115 0.000 1.120 134 F CA -0.268 57.598 58.000 -0.223 0.000 1.332 134 F CB -0.385 38.427 39.000 -0.313 0.000 0.986 134 F HN -0.319 nan 8.300 nan 0.000 0.524 135 L N 1.181 122.420 121.223 0.026 0.000 2.322 135 L HA 0.344 4.685 4.340 0.002 0.000 0.279 135 L C 0.060 176.950 176.870 0.034 0.000 1.036 135 L CA -1.115 53.750 54.840 0.042 0.000 0.807 135 L CB 1.055 43.143 42.059 0.048 0.000 1.226 135 L HN 0.109 nan 8.230 nan 0.000 0.433 136 D N 2.012 122.430 120.400 0.029 0.000 2.398 136 D HA 0.039 4.680 4.640 0.002 0.000 0.264 136 D C 0.657 176.968 176.300 0.019 0.000 1.263 136 D CA -0.397 53.618 54.000 0.025 0.000 1.037 136 D CB 0.602 41.414 40.800 0.020 0.000 1.101 136 D HN 0.140 nan 8.370 nan 0.000 0.551 137 K N -0.821 119.589 120.400 0.015 0.000 2.360 137 K HA -0.096 4.226 4.320 0.002 0.000 0.201 137 K C 1.154 177.755 176.600 0.001 0.000 1.046 137 K CA 0.924 57.215 56.287 0.007 0.000 0.945 137 K CB -0.178 32.325 32.500 0.007 0.000 0.750 137 K HN 0.443 nan 8.250 nan 0.000 0.464 138 E N -0.951 119.251 120.200 0.004 0.000 2.474 138 E HA 0.123 4.474 4.350 0.002 0.000 0.195 138 E C 0.676 177.276 176.600 0.001 0.000 1.039 138 E CA 0.399 56.799 56.400 0.000 0.000 0.881 138 E CB 0.579 30.279 29.700 0.001 0.000 0.970 138 E HN 0.367 nan 8.360 nan 0.000 0.486 139 G N 1.329 110.132 108.800 0.005 0.000 2.132 139 G HA2 -0.323 3.638 3.960 0.002 0.000 0.234 139 G HA3 -0.323 3.638 3.960 0.002 0.000 0.234 139 G C -0.145 174.762 174.900 0.012 0.000 0.989 139 G CA 0.411 45.517 45.100 0.009 0.000 0.676 139 G HN 0.308 nan 8.290 nan 0.000 0.522 140 K N -0.014 120.393 120.400 0.012 0.000 2.156 140 K HA 0.646 4.967 4.320 0.002 0.000 0.254 140 K C -3.001 173.608 176.600 0.015 0.000 0.950 140 K CA -2.529 53.764 56.287 0.010 0.000 0.849 140 K CB 1.837 34.341 32.500 0.006 0.000 1.100 140 K HN -0.051 nan 8.250 nan 0.000 0.434 141 P HA -0.020 nan 4.420 nan 0.000 0.261 141 P C 0.161 177.466 177.300 0.009 0.000 1.183 141 P CA 0.379 63.487 63.100 0.013 0.000 0.761 141 P CB 0.364 32.062 31.700 -0.004 0.000 0.785 142 M N 3.344 122.957 119.600 0.021 0.000 2.149 142 M HA -0.171 4.310 4.480 0.002 0.000 0.261 142 M C 1.792 178.089 176.300 -0.005 0.000 1.064 142 M CA 1.709 57.018 55.300 0.016 0.000 1.102 142 M CB -0.670 31.951 32.600 0.034 0.000 1.369 142 M HN 0.214 nan 8.290 nan 0.000 0.408 143 V N -2.071 117.828 119.914 -0.026 0.000 2.867 143 V HA -0.190 3.931 4.120 0.002 0.000 0.260 143 V C 1.420 177.498 176.094 -0.026 0.000 1.099 143 V CA 1.781 64.056 62.300 -0.041 0.000 1.122 143 V CB -1.002 30.777 31.823 -0.073 0.000 0.708 143 V HN 0.490 nan 8.190 nan 0.000 0.490 144 E N 0.307 120.497 120.200 -0.017 0.000 2.385 144 E HA 0.033 4.384 4.350 0.002 0.000 0.194 144 E C 0.869 177.465 176.600 -0.006 0.000 1.013 144 E CA 0.101 56.494 56.400 -0.012 0.000 0.866 144 E CB 0.156 29.850 29.700 -0.009 0.000 0.832 144 E HN 0.677 nan 8.360 nan 0.000 0.500 145 E N 0.974 121.171 120.200 -0.004 0.000 2.415 145 E HA -0.053 4.299 4.350 0.002 0.000 0.263 145 E C 0.700 177.299 176.600 -0.001 0.000 0.995 145 E CA 0.456 56.856 56.400 -0.000 0.000 0.915 145 E CB 0.820 30.522 29.700 0.004 0.000 0.951 145 E HN 0.098 nan 8.360 nan 0.000 0.449 146 T N 0.149 114.703 114.554 -0.000 0.000 2.990 146 T HA 0.086 4.437 4.350 0.002 0.000 0.249 146 T C 0.398 175.099 174.700 0.001 0.000 1.039 146 T CA 0.082 62.181 62.100 -0.000 0.000 1.036 146 T CB -0.082 68.785 68.868 -0.000 0.000 0.994 146 T HN 0.428 nan 8.240 nan 0.000 0.489 147 D N 3.315 123.717 120.400 0.003 0.000 2.382 147 D HA 0.225 4.866 4.640 0.002 0.000 0.259 147 D C -1.555 174.749 176.300 0.005 0.000 1.224 147 D CA -1.981 52.022 54.000 0.004 0.000 0.894 147 D CB 1.362 42.165 40.800 0.005 0.000 1.127 147 D HN -0.015 nan 8.370 nan 0.000 0.487 148 P HA -0.219 nan 4.420 nan 0.000 0.216 148 P C 1.126 178.431 177.300 0.009 0.000 1.154 148 P CA 1.147 64.251 63.100 0.006 0.000 0.865 148 P CB 0.202 31.905 31.700 0.005 0.000 0.789 149 Q N -0.310 119.495 119.800 0.009 0.000 2.079 149 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 149 Q C 1.990 177.999 176.000 0.014 0.000 0.974 149 Q CA 1.511 57.321 55.803 0.011 0.000 0.840 149 Q CB -0.649 28.095 28.738 0.010 0.000 0.898 149 Q HN 0.370 nan 8.270 nan 0.000 0.430 150 K N 0.212 120.620 120.400 0.012 0.000 2.148 150 K HA -0.043 4.278 4.320 0.002 0.000 0.204 150 K C 2.180 178.790 176.600 0.017 0.000 1.050 150 K CA 0.712 57.007 56.287 0.014 0.000 0.942 150 K CB -0.026 32.481 32.500 0.011 0.000 0.724 150 K HN 0.095 nan 8.250 nan 0.000 0.446 151 R N 0.762 121.271 120.500 0.014 0.000 2.092 151 R HA -0.152 4.189 4.340 0.002 0.000 0.231 151 R C 2.261 178.574 176.300 0.022 0.000 1.119 151 R CA 1.404 57.513 56.100 0.015 0.000 0.970 151 R CB -0.105 30.200 30.300 0.008 0.000 0.864 151 R HN 0.156 nan 8.270 nan 0.000 0.440 152 E N 1.423 121.636 120.200 0.022 0.000 2.072 152 E HA -0.183 4.168 4.350 0.002 0.000 0.191 152 E C 1.484 178.104 176.600 0.035 0.000 0.985 152 E CA 1.550 57.966 56.400 0.027 0.000 0.801 152 E CB 0.052 29.765 29.700 0.022 0.000 0.750 152 E HN 0.322 nan 8.360 nan 0.000 0.452 153 E N -0.212 120.007 120.200 0.031 0.000 2.077 153 E HA -0.149 4.202 4.350 0.002 0.000 0.193 153 E C 1.866 178.492 176.600 0.044 0.000 0.989 153 E CA 1.058 57.479 56.400 0.035 0.000 0.800 153 E CB -0.127 29.589 29.700 0.028 0.000 0.746 153 E HN 0.280 nan 8.360 nan 0.000 0.452 154 N N 0.770 119.495 118.700 0.041 0.000 2.244 154 N HA -0.150 4.591 4.740 0.002 0.000 0.183 154 N C 1.682 177.233 175.510 0.068 0.000 1.016 154 N CA 0.707 53.787 53.050 0.049 0.000 0.866 154 N CB -0.226 38.284 38.487 0.039 0.000 0.980 154 N HN 0.140 nan 8.380 nan 0.000 0.430 155 R N 1.543 122.083 120.500 0.066 0.000 2.073 155 R HA -0.042 4.299 4.340 0.002 0.000 0.234 155 R C 1.711 178.076 176.300 0.108 0.000 1.134 155 R CA 1.354 57.507 56.100 0.088 0.000 0.952 155 R CB 0.077 30.419 30.300 0.069 0.000 0.850 155 R HN 0.140 nan 8.270 nan 0.000 0.433 156 K N 0.254 120.706 120.400 0.087 0.000 2.097 156 K HA -0.146 4.176 4.320 0.002 0.000 0.205 156 K C 2.073 178.736 176.600 0.105 0.000 1.050 156 K CA 1.056 57.397 56.287 0.091 0.000 0.938 156 K CB -0.222 32.319 32.500 0.068 0.000 0.718 156 K HN 0.116 nan 8.250 nan 0.000 0.442 157 L N 1.367 122.646 121.223 0.094 0.000 2.046 157 L HA -0.133 4.208 4.340 0.002 0.000 0.208 157 L C 2.045 178.994 176.870 0.132 0.000 1.077 157 L CA 1.377 56.276 54.840 0.098 0.000 0.747 157 L CB -0.557 41.546 42.059 0.073 0.000 0.896 157 L HN 0.087 nan 8.230 nan 0.000 0.432 158 L N -0.853 120.455 121.223 0.141 0.000 2.046 158 L HA -0.160 4.181 4.340 0.002 0.000 0.208 158 L C 2.276 179.328 176.870 0.302 0.000 1.077 158 L CA 1.768 56.720 54.840 0.187 0.000 0.747 158 L CB -0.648 41.516 42.059 0.175 0.000 0.896 158 L HN 0.293 nan 8.230 nan 0.000 0.432 159 L N -0.943 120.440 121.223 0.267 0.000 2.141 159 L HA -0.202 4.139 4.340 0.002 0.000 0.209 159 L C 2.602 179.610 176.870 0.230 0.000 1.094 159 L CA 1.380 56.379 54.840 0.266 0.000 0.763 159 L CB -0.492 41.686 42.059 0.199 0.000 0.908 159 L HN 0.492 nan 8.230 nan 0.000 0.437 160 Q N 0.355 120.272 119.800 0.195 0.000 2.079 160 Q HA -0.193 4.149 4.340 0.002 0.000 0.200 160 Q C 2.348 178.486 176.000 0.230 0.000 0.974 160 Q CA 1.309 57.218 55.803 0.175 0.000 0.840 160 Q CB 0.130 28.949 28.738 0.135 0.000 0.898 160 Q HN 0.391 nan 8.270 nan 0.000 0.430 161 R N -0.014 120.646 120.500 0.267 0.000 2.096 161 R HA -0.157 4.184 4.340 0.002 0.000 0.235 161 R C 2.381 178.980 176.300 0.499 0.000 1.127 161 R CA 1.239 57.548 56.100 0.348 0.000 0.968 161 R CB -0.355 30.128 30.300 0.304 0.000 0.861 161 R HN 0.254 nan 8.270 nan 0.000 0.440 162 L N 1.333 122.850 121.223 0.489 0.000 2.017 162 L HA -0.169 4.172 4.340 0.002 0.000 0.208 162 L C 2.228 179.313 176.870 0.358 0.000 1.073 162 L CA 1.994 57.122 54.840 0.480 0.000 0.745 162 L CB -0.542 41.736 42.059 0.364 0.000 0.894 162 L HN 0.043 nan 8.230 nan 0.000 0.432 163 E N -0.039 120.317 120.200 0.261 0.000 2.038 163 E HA -0.244 4.107 4.350 0.002 0.000 0.195 163 E C 1.983 178.701 176.600 0.197 0.000 1.000 163 E CA 1.850 58.357 56.400 0.178 0.000 0.803 163 E CB -0.405 29.375 29.700 0.134 0.000 0.750 163 E HN 0.528 nan 8.360 nan 0.000 0.448 164 N N -0.636 118.216 118.700 0.253 0.000 2.166 164 N HA -0.172 4.569 4.740 0.002 0.000 0.186 164 N C 1.659 177.396 175.510 0.378 0.000 1.019 164 N CA 1.291 54.501 53.050 0.266 0.000 0.856 164 N CB -0.545 38.105 38.487 0.271 0.000 0.993 164 N HN 0.304 nan 8.380 nan 0.000 0.426 165 Y N 1.772 122.302 120.300 0.383 0.000 2.133 165 Y HA -0.030 4.521 4.550 0.002 0.000 0.287 165 Y C 2.234 178.355 175.900 0.369 0.000 1.134 165 Y CA 1.214 59.618 58.100 0.506 0.000 1.133 165 Y CB -0.568 38.246 38.460 0.590 0.000 0.987 165 Y HN -0.063 nan 8.280 nan 0.000 0.502 166 I N 0.094 120.735 120.570 0.118 0.000 2.208 166 I HA -0.340 3.831 4.170 0.002 0.000 0.245 166 I C 2.754 178.796 176.117 -0.125 0.000 1.097 166 I CA 1.768 63.015 61.300 -0.088 0.000 1.363 166 I CB -0.480 37.503 38.000 -0.028 0.000 1.051 166 I HN 0.181 nan 8.210 nan 0.000 0.413 167 R N 1.117 121.592 120.500 -0.042 0.000 2.091 167 R HA -0.197 4.144 4.340 0.002 0.000 0.238 167 R C 2.386 178.621 176.300 -0.108 0.000 1.136 167 R CA 1.695 57.748 56.100 -0.077 0.000 0.959 167 R CB -0.249 30.035 30.300 -0.025 0.000 0.856 167 R HN 0.366 nan 8.270 nan 0.000 0.437 168 A N 0.150 122.928 122.820 -0.069 0.000 1.877 168 A HA -0.110 4.211 4.320 0.002 0.000 0.216 168 A C 2.264 179.764 177.584 -0.140 0.000 1.186 168 A CA 1.674 53.625 52.037 -0.142 0.000 0.620 168 A CB -0.566 18.288 19.000 -0.244 0.000 0.822 168 A HN 0.232 nan 8.150 nan 0.000 0.443 169 V N -0.450 119.445 119.914 -0.032 0.000 2.307 169 V HA -0.205 3.916 4.120 0.002 0.000 0.245 169 V C 2.572 178.653 176.094 -0.022 0.000 1.045 169 V CA 1.925 64.273 62.300 0.081 0.000 1.024 169 V CB -0.768 31.087 31.823 0.054 0.000 0.651 169 V HN 0.362 nan 8.190 nan 0.000 0.449 170 V N -0.198 119.608 119.914 -0.180 0.000 2.343 170 V HA -0.236 3.885 4.120 0.002 0.000 0.247 170 V C 2.333 178.305 176.094 -0.204 0.000 1.051 170 V CA 1.822 63.932 62.300 -0.316 0.000 1.036 170 V CB -0.550 30.942 31.823 -0.550 0.000 0.654 170 V HN 0.432 nan 8.190 nan 0.000 0.451 171 L N -0.370 120.720 121.223 -0.221 0.000 2.079 171 L HA -0.210 4.131 4.340 0.002 0.000 0.210 171 L C 2.745 179.457 176.870 -0.263 0.000 1.081 171 L CA 1.863 56.577 54.840 -0.211 0.000 0.752 171 L CB -0.578 41.360 42.059 -0.203 0.000 0.896 171 L HN 0.281 nan 8.230 nan 0.000 0.433 172 R N -0.646 119.598 120.500 -0.426 0.000 2.075 172 R HA -0.170 4.172 4.340 0.002 0.000 0.232 172 R C 1.649 177.607 176.300 -0.569 0.000 1.126 172 R CA 1.564 57.245 56.100 -0.699 0.000 0.963 172 R CB 0.020 29.517 30.300 -1.339 0.000 0.858 172 R HN 0.287 nan 8.270 nan 0.000 0.435 173 Y N 0.377 120.676 120.300 -0.002 0.000 2.467 173 Y HA 0.144 4.695 4.550 0.002 0.000 0.250 173 Y C 1.580 177.633 175.900 0.255 0.000 1.155 173 Y CA -0.145 58.036 58.100 0.136 0.000 1.249 173 Y CB 0.251 38.842 38.460 0.219 0.000 1.146 173 Y HN 0.070 nan 8.280 nan 0.000 0.524 174 K N -0.219 120.357 120.400 0.293 0.000 2.113 174 K HA -0.209 4.112 4.320 0.002 0.000 0.208 174 K C 0.616 177.332 176.600 0.192 0.000 1.047 174 K CA 2.157 58.582 56.287 0.230 0.000 0.928 174 K CB -0.226 32.275 32.500 0.001 0.000 0.716 174 K HN 0.097 nan 8.250 nan 0.000 0.446 175 D N 1.060 121.534 120.400 0.124 0.000 2.224 175 D HA -0.080 4.562 4.640 0.002 0.000 0.205 175 D C 1.042 177.409 176.300 0.112 0.000 0.965 175 D CA 0.960 55.014 54.000 0.090 0.000 0.852 175 D CB 0.027 40.852 40.800 0.041 0.000 0.947 175 D HN 0.332 nan 8.370 nan 0.000 0.494 176 D N -0.618 119.874 120.400 0.155 0.000 2.454 176 D HA 0.156 4.797 4.640 0.002 0.000 0.214 176 D C 0.538 176.909 176.300 0.118 0.000 1.088 176 D CA 0.022 54.097 54.000 0.125 0.000 0.855 176 D CB 1.615 42.488 40.800 0.122 0.000 1.025 176 D HN 0.202 nan 8.370 nan 0.000 0.502 177 I N 1.653 122.332 120.570 0.182 0.000 2.355 177 I HA 0.187 4.358 4.170 0.002 0.000 0.288 177 I C 0.862 177.152 176.117 0.288 0.000 0.999 177 I CA -0.441 60.917 61.300 0.096 0.000 1.163 177 I CB 1.865 39.780 38.000 -0.142 0.000 1.316 177 I HN -0.441 nan 8.210 nan 0.000 0.454 178 K N 2.579 123.099 120.400 0.199 0.000 2.354 178 K HA 0.204 4.525 4.320 0.002 0.000 0.194 178 K C 0.427 177.250 176.600 0.372 0.000 1.038 178 K CA 0.249 56.718 56.287 0.303 0.000 1.052 178 K CB 0.714 33.329 32.500 0.191 0.000 0.861 178 K HN 0.432 nan 8.250 nan 0.000 0.535 179 S N 0.554 116.382 115.700 0.212 0.000 2.498 179 S HA 0.494 4.965 4.470 0.002 0.000 0.317 179 S C -1.715 172.965 174.600 0.133 0.000 1.090 179 S CA -0.706 57.644 58.200 0.250 0.000 1.089 179 S CB 0.372 63.590 63.200 0.032 0.000 0.997 179 S HN 0.133 nan 8.310 nan 0.000 0.470 180 W N 2.388 123.854 121.300 0.276 0.000 2.656 180 W HA 0.407 5.068 4.660 0.002 0.000 0.327 180 W C -0.830 175.857 176.519 0.280 0.000 1.041 180 W CA -0.813 56.688 57.345 0.260 0.000 1.229 180 W CB 1.092 30.638 29.460 0.144 0.000 1.397 180 W HN 0.448 nan 8.180 nan 0.000 0.479 181 D N 2.626 123.262 120.400 0.392 0.000 2.468 181 D HA 0.150 4.791 4.640 0.002 0.000 0.218 181 D C 1.123 177.559 176.300 0.226 0.000 1.155 181 D CA 0.061 54.219 54.000 0.263 0.000 0.924 181 D CB 1.322 42.224 40.800 0.170 0.000 1.029 181 D HN 0.077 nan 8.370 nan 0.000 0.515 182 V N 1.886 121.844 119.914 0.073 0.000 2.270 182 V HA -0.107 4.014 4.120 0.002 0.000 0.245 182 V C 1.109 177.059 176.094 -0.241 0.000 1.043 182 V CA 1.087 63.255 62.300 -0.219 0.000 1.014 182 V CB -0.192 31.091 31.823 -0.900 0.000 0.645 182 V HN 0.460 nan 8.190 nan 0.000 0.447 183 V N -1.271 118.500 119.914 -0.238 0.000 2.769 183 V HA 0.757 4.878 4.120 0.002 0.000 0.312 183 V C -0.964 175.113 176.094 -0.028 0.000 1.061 183 V CA -0.948 61.285 62.300 -0.111 0.000 0.931 183 V CB 1.885 33.637 31.823 -0.120 0.000 1.010 183 V HN 0.333 nan 8.190 nan 0.000 0.433 184 N N 1.523 120.225 118.700 0.003 0.000 2.295 184 N HA 0.387 5.128 4.740 0.002 0.000 0.293 184 N C -0.483 175.085 175.510 0.097 0.000 1.040 184 N CA -0.266 52.731 53.050 -0.089 0.000 0.840 184 N CB 1.691 39.910 38.487 -0.447 0.000 1.468 184 N HN 0.966 nan 8.380 nan 0.000 0.478 185 E N 0.804 121.046 120.200 0.071 0.000 2.252 185 E HA -0.169 4.183 4.350 0.002 0.000 0.218 185 E C 0.585 177.295 176.600 0.183 0.000 1.253 185 E CA 0.612 57.121 56.400 0.182 0.000 0.705 185 E CB -1.458 28.551 29.700 0.515 0.000 1.172 185 E HN 0.480 nan 8.360 nan 0.000 0.369 186 V N -2.617 117.354 119.914 0.095 0.000 3.649 186 V HA 0.139 4.260 4.120 0.002 0.000 0.275 186 V C 0.812 176.891 176.094 -0.025 0.000 1.281 186 V CA 0.185 62.540 62.300 0.092 0.000 1.143 186 V CB 0.058 31.942 31.823 0.102 0.000 0.892 186 V HN 0.240 nan 8.190 nan 0.000 0.441 187 I N 2.007 122.536 120.570 -0.069 0.000 2.412 187 I HA 0.726 4.897 4.170 0.002 0.000 0.296 187 I C -0.378 175.660 176.117 -0.130 0.000 0.987 187 I CA -0.216 61.019 61.300 -0.108 0.000 1.180 187 I CB 1.323 39.262 38.000 -0.102 0.000 1.340 187 I HN 0.287 nan 8.210 nan 0.000 0.455 188 E N 8.219 128.347 120.200 -0.120 0.000 2.542 188 E HA 0.425 4.776 4.350 0.002 0.000 0.298 188 E C -2.416 174.139 176.600 -0.074 0.000 0.980 188 E CA -1.672 54.672 56.400 -0.094 0.000 0.792 188 E CB 1.767 31.414 29.700 -0.089 0.000 1.463 188 E HN 0.106 nan 8.360 nan 0.000 0.389 189 P HA -0.142 nan 4.420 nan 0.000 0.217 189 P C 0.315 177.597 177.300 -0.030 0.000 1.148 189 P CA 1.392 64.468 63.100 -0.040 0.000 0.834 189 P CB 0.190 31.871 31.700 -0.032 0.000 0.783 190 N N -1.519 117.166 118.700 -0.024 0.000 2.512 190 N HA -0.046 4.695 4.740 0.002 0.000 0.183 190 N C 0.013 175.512 175.510 -0.018 0.000 1.073 190 N CA 0.117 53.158 53.050 -0.015 0.000 0.911 190 N CB -0.157 38.329 38.487 -0.002 0.000 0.964 190 N HN 0.195 nan 8.380 nan 0.000 0.447 191 D N 0.749 121.128 120.400 -0.035 0.000 2.253 191 D HA 0.238 4.879 4.640 0.002 0.000 0.249 191 D C -2.361 173.920 176.300 -0.033 0.000 1.049 191 D CA -1.835 52.142 54.000 -0.039 0.000 0.929 191 D CB 0.677 41.432 40.800 -0.075 0.000 1.176 191 D HN -0.140 nan 8.370 nan 0.000 0.437 192 P HA 0.090 nan 4.420 nan 0.000 0.260 192 P C 0.801 178.105 177.300 0.007 0.000 1.172 192 P CA 0.768 63.878 63.100 0.017 0.000 0.760 192 P CB 0.375 32.108 31.700 0.054 0.000 0.773 193 G N 3.304 112.108 108.800 0.008 0.000 2.189 193 G HA2 -0.197 3.764 3.960 0.002 0.000 0.267 193 G HA3 -0.197 3.764 3.960 0.002 0.000 0.267 193 G C 0.954 175.834 174.900 -0.033 0.000 0.975 193 G CA 0.394 45.498 45.100 0.006 0.000 0.644 193 G HN 1.050 nan 8.290 nan 0.000 0.537 194 G N -1.632 107.134 108.800 -0.057 0.000 2.179 194 G HA2 -0.204 3.757 3.960 0.002 0.000 0.260 194 G HA3 -0.204 3.757 3.960 0.002 0.000 0.260 194 G C 0.322 175.141 174.900 -0.135 0.000 0.977 194 G CA 1.092 46.147 45.100 -0.075 0.000 0.641 194 G HN 1.028 nan 8.290 nan 0.000 0.533 195 M N 0.468 119.928 119.600 -0.233 0.000 2.157 195 M HA 0.370 4.851 4.480 0.002 0.000 0.354 195 M C 0.807 176.841 176.300 -0.443 0.000 1.170 195 M CA -1.066 53.983 55.300 -0.419 0.000 1.060 195 M CB 1.234 33.339 32.600 -0.825 0.000 1.615 195 M HN 0.301 nan 8.290 nan 0.000 0.460 196 R N 2.518 122.841 120.500 -0.294 0.000 2.480 196 R HA -0.073 4.268 4.340 0.002 0.000 0.303 196 R C 0.118 176.290 176.300 -0.212 0.000 0.985 196 R CA 0.259 56.229 56.100 -0.217 0.000 1.051 196 R CB 0.138 30.325 30.300 -0.188 0.000 0.935 196 R HN 0.543 nan 8.270 nan 0.000 0.410 197 N N 2.529 121.157 118.700 -0.120 0.000 3.254 197 N HA -0.021 4.720 4.740 0.002 0.000 0.308 197 N C -0.907 174.606 175.510 0.005 0.000 1.281 197 N CA -0.129 52.938 53.050 0.028 0.000 1.212 197 N CB 0.221 38.737 38.487 0.048 0.000 1.478 197 N HN 0.580 nan 8.380 nan 0.000 0.548 198 S N -0.111 115.584 115.700 -0.008 0.000 2.681 198 S HA 0.451 4.922 4.470 0.002 0.000 0.270 198 S C -1.534 172.960 174.600 -0.177 0.000 1.209 198 S CA -1.111 57.029 58.200 -0.101 0.000 0.988 198 S CB 1.315 64.481 63.200 -0.056 0.000 1.006 198 S HN 0.064 nan 8.310 nan 0.000 0.558 199 P HA -0.042 nan 4.420 nan 0.000 0.216 199 P C 0.762 177.761 177.300 -0.503 0.000 1.150 199 P CA 1.242 63.953 63.100 -0.649 0.000 0.837 199 P CB -0.074 30.792 31.700 -1.390 0.000 0.786 200 W N -1.994 118.969 121.300 -0.562 0.000 2.318 200 W HA -0.225 4.436 4.660 0.002 0.000 0.313 200 W C 2.512 178.773 176.519 -0.431 0.000 1.221 200 W CA 0.784 57.762 57.345 -0.611 0.000 1.266 200 W CB -1.126 27.552 29.460 -1.303 0.000 1.150 200 W HN -0.012 nan 8.180 nan 0.000 0.496 201 Y N 1.021 121.258 120.300 -0.105 0.000 2.220 201 Y HA -0.222 4.329 4.550 0.002 0.000 0.291 201 Y C 2.429 178.369 175.900 0.067 0.000 1.129 201 Y CA 1.945 60.119 58.100 0.123 0.000 1.161 201 Y CB -0.713 37.838 38.460 0.152 0.000 0.997 201 Y HN 0.007 nan 8.280 nan 0.000 0.522 202 Q N -0.359 119.445 119.800 0.008 0.000 2.170 202 Q HA -0.163 4.179 4.340 0.002 0.000 0.203 202 Q C 2.071 178.016 176.000 -0.092 0.000 0.976 202 Q CA 2.013 57.774 55.803 -0.070 0.000 0.858 202 Q CB -0.076 28.631 28.738 -0.052 0.000 0.907 202 Q HN 0.559 nan 8.270 nan 0.000 0.433 203 I N -0.710 119.826 120.570 -0.057 0.000 2.867 203 I HA -0.078 4.093 4.170 0.002 0.000 0.265 203 I C 1.963 178.099 176.117 0.031 0.000 1.162 203 I CA 1.265 62.560 61.300 -0.008 0.000 1.471 203 I CB 0.303 38.316 38.000 0.022 0.000 1.123 203 I HN 0.183 nan 8.210 nan 0.000 0.440 204 T N -2.645 111.952 114.554 0.072 0.000 3.043 204 T HA 0.493 4.845 4.350 0.002 0.000 0.272 204 T C 1.101 175.853 174.700 0.086 0.000 0.990 204 T CA 0.300 62.480 62.100 0.132 0.000 0.897 204 T CB 0.526 69.570 68.868 0.293 0.000 1.111 204 T HN 0.439 nan 8.240 nan 0.000 0.529 205 G N 2.267 111.005 108.800 -0.103 0.000 2.556 205 G HA2 -0.368 3.593 3.960 0.002 0.000 0.283 205 G HA3 -0.368 3.593 3.960 0.002 0.000 0.283 205 G C 0.980 175.999 174.900 0.199 0.000 1.177 205 G CA 1.247 46.170 45.100 -0.294 0.000 0.978 205 G HN 1.221 nan 8.290 nan 0.000 0.554 206 T N -1.362 113.307 114.554 0.192 0.000 3.107 206 T HA 0.344 4.696 4.350 0.002 0.000 0.249 206 T C 1.650 176.370 174.700 0.033 0.000 1.096 206 T CA 1.393 63.582 62.100 0.148 0.000 1.012 206 T CB 0.250 69.179 68.868 0.102 0.000 0.977 206 T HN 0.684 nan 8.240 nan 0.000 0.527 207 E N 1.074 121.345 120.200 0.117 0.000 2.085 207 E HA -0.191 4.160 4.350 0.002 0.000 0.194 207 E C 1.717 178.384 176.600 0.111 0.000 0.994 207 E CA 1.748 58.210 56.400 0.104 0.000 0.801 207 E CB -0.504 29.274 29.700 0.131 0.000 0.743 207 E HN 0.950 nan 8.360 nan 0.000 0.453 208 Y N 0.034 120.381 120.300 0.078 0.000 2.274 208 Y HA -0.128 4.423 4.550 0.002 0.000 0.290 208 Y C 1.914 177.763 175.900 -0.086 0.000 1.145 208 Y CA 0.832 58.925 58.100 -0.011 0.000 1.203 208 Y CB -0.438 38.004 38.460 -0.029 0.000 0.984 208 Y HN -0.073 nan 8.280 nan 0.000 0.533 209 I N 0.945 121.111 120.570 -0.673 0.000 2.233 209 I HA -0.193 3.979 4.170 0.002 0.000 0.243 209 I C 2.335 178.423 176.117 -0.049 0.000 1.093 209 I CA 1.531 62.559 61.300 -0.454 0.000 1.380 209 I CB -0.406 37.329 38.000 -0.442 0.000 1.067 209 I HN 0.284 nan 8.210 nan 0.000 0.413 210 E N 0.502 120.679 120.200 -0.038 0.000 2.051 210 E HA -0.183 4.169 4.350 0.002 0.000 0.192 210 E C 2.343 178.974 176.600 0.052 0.000 0.991 210 E CA 1.387 57.806 56.400 0.033 0.000 0.799 210 E CB -0.107 29.596 29.700 0.006 0.000 0.748 210 E HN 0.276 nan 8.360 nan 0.000 0.449 211 V N 1.404 121.333 119.914 0.027 0.000 2.427 211 V HA -0.258 3.863 4.120 0.002 0.000 0.248 211 V C 2.322 178.415 176.094 -0.002 0.000 1.051 211 V CA 1.715 64.034 62.300 0.031 0.000 1.048 211 V CB -0.710 31.150 31.823 0.062 0.000 0.666 211 V HN 0.310 nan 8.190 nan 0.000 0.456 212 A N -0.200 122.583 122.820 -0.062 0.000 1.865 212 A HA -0.221 4.101 4.320 0.002 0.000 0.217 212 A C 2.046 179.513 177.584 -0.195 0.000 1.191 212 A CA 2.059 53.997 52.037 -0.165 0.000 0.623 212 A CB -0.788 18.030 19.000 -0.302 0.000 0.826 212 A HN 0.452 nan 8.150 nan 0.000 0.444 213 F N -0.421 119.471 119.950 -0.096 0.000 2.134 213 F HA -0.104 4.424 4.527 0.002 0.000 0.299 213 F C 2.503 178.243 175.800 -0.100 0.000 1.097 213 F CA 1.813 59.754 58.000 -0.099 0.000 1.264 213 F CB -0.342 38.595 39.000 -0.104 0.000 1.001 213 F HN 0.185 nan 8.300 nan 0.000 0.479 214 R N 0.500 121.060 120.500 0.100 0.000 2.073 214 R HA -0.169 4.172 4.340 0.002 0.000 0.234 214 R C 2.329 178.617 176.300 -0.020 0.000 1.134 214 R CA 1.429 57.546 56.100 0.028 0.000 0.952 214 R CB -0.564 29.748 30.300 0.021 0.000 0.850 214 R HN 0.262 nan 8.270 nan 0.000 0.433 215 A N 0.005 122.806 122.820 -0.032 0.000 1.902 215 A HA -0.132 4.189 4.320 0.002 0.000 0.217 215 A C 2.163 179.672 177.584 -0.126 0.000 1.181 215 A CA 2.036 54.038 52.037 -0.059 0.000 0.623 215 A CB -0.816 18.163 19.000 -0.035 0.000 0.818 215 A HN 0.480 nan 8.150 nan 0.000 0.443 216 T N -0.700 113.751 114.554 -0.172 0.000 2.777 216 T HA -0.117 4.234 4.350 0.002 0.000 0.266 216 T C 2.104 176.642 174.700 -0.270 0.000 1.040 216 T CA 1.646 63.566 62.100 -0.299 0.000 1.141 216 T CB -0.199 68.460 68.868 -0.348 0.000 0.868 216 T HN 0.525 nan 8.240 nan 0.000 0.444 217 R N 1.623 122.033 120.500 -0.150 0.000 2.075 217 R HA -0.029 4.312 4.340 0.002 0.000 0.232 217 R C 2.151 178.384 176.300 -0.112 0.000 1.126 217 R CA 1.621 57.653 56.100 -0.115 0.000 0.963 217 R CB -0.446 29.823 30.300 -0.051 0.000 0.858 217 R HN 0.481 nan 8.270 nan 0.000 0.435 218 E N -0.452 119.690 120.200 -0.095 0.000 2.072 218 E HA -0.125 4.226 4.350 0.002 0.000 0.191 218 E C 1.840 178.379 176.600 -0.101 0.000 0.985 218 E CA 1.254 57.606 56.400 -0.080 0.000 0.801 218 E CB -0.147 29.518 29.700 -0.057 0.000 0.750 218 E HN 0.489 nan 8.360 nan 0.000 0.452 219 A N 0.886 123.623 122.820 -0.138 0.000 1.975 219 A HA 0.063 4.384 4.320 0.002 0.000 0.215 219 A C 2.289 179.760 177.584 -0.189 0.000 1.170 219 A CA 1.203 53.146 52.037 -0.156 0.000 0.656 219 A CB -0.315 18.577 19.000 -0.180 0.000 0.821 219 A HN 0.314 nan 8.150 nan 0.000 0.449 220 G N -1.469 107.186 108.800 -0.242 0.000 2.662 220 G HA2 0.443 4.404 3.960 0.002 0.000 0.212 220 G HA3 0.443 4.404 3.960 0.002 0.000 0.212 220 G C 0.899 175.708 174.900 -0.151 0.000 1.141 220 G CA 0.652 45.599 45.100 -0.256 0.000 0.797 220 G HN 1.651 nan 8.290 nan 0.000 0.531 221 G N -0.606 108.122 108.800 -0.120 0.000 2.661 221 G HA2 0.095 4.056 3.960 0.002 0.000 0.685 221 G HA3 0.095 4.056 3.960 0.002 0.000 0.685 221 G C 0.857 175.721 174.900 -0.059 0.000 1.298 221 G CA 0.444 45.500 45.100 -0.073 0.000 0.855 221 G HN 1.074 nan 8.290 nan 0.000 0.560 222 S N -1.040 114.638 115.700 -0.035 0.000 2.527 222 S HA 0.078 4.549 4.470 0.002 0.000 0.222 222 S C 1.262 175.860 174.600 -0.004 0.000 0.985 222 S CA 1.627 59.814 58.200 -0.023 0.000 0.921 222 S CB 0.225 63.414 63.200 -0.018 0.000 0.772 222 S HN 0.537 nan 8.310 nan 0.000 0.529 223 D N 2.285 122.689 120.400 0.006 0.000 2.213 223 D HA 0.163 4.804 4.640 0.002 0.000 0.205 223 D C 1.099 177.441 176.300 0.069 0.000 0.961 223 D CA 0.336 54.358 54.000 0.036 0.000 0.853 223 D CB -0.262 40.562 40.800 0.039 0.000 0.967 223 D HN 0.678 nan 8.370 nan 0.000 0.496 224 I N -1.094 119.514 120.570 0.063 0.000 2.638 224 I HA 0.180 4.351 4.170 0.002 0.000 0.286 224 I C 0.070 176.273 176.117 0.143 0.000 1.088 224 I CA -0.454 60.931 61.300 0.141 0.000 1.397 224 I CB 0.736 38.781 38.000 0.075 0.000 1.414 224 I HN -0.433 nan 8.210 nan 0.000 0.566 225 K N 7.154 127.717 120.400 0.272 0.000 2.213 225 K HA 0.559 4.880 4.320 0.002 0.000 0.270 225 K C -0.806 175.984 176.600 0.316 0.000 1.002 225 K CA -0.497 55.932 56.287 0.236 0.000 0.868 225 K CB 1.934 34.644 32.500 0.351 0.000 1.093 225 K HN 0.636 nan 8.250 nan 0.000 0.454 226 L N 4.064 125.323 121.223 0.060 0.000 2.295 226 L HA 0.459 4.800 4.340 0.002 0.000 0.285 226 L C -0.648 176.210 176.870 -0.020 0.000 1.035 226 L CA -0.998 53.961 54.840 0.198 0.000 0.806 226 L CB 0.360 42.598 42.059 0.299 0.000 1.214 226 L HN 0.417 nan 8.230 nan 0.000 0.426 227 Y N 2.717 123.208 120.300 0.319 0.000 2.536 227 Y HA 0.550 5.101 4.550 0.002 0.000 0.347 227 Y C -0.171 175.887 175.900 0.264 0.000 1.000 227 Y CA -0.885 57.349 58.100 0.224 0.000 1.051 227 Y CB 2.362 40.882 38.460 0.100 0.000 1.259 227 Y HN 0.409 nan 8.280 nan 0.000 0.468 228 I N 2.717 123.467 120.570 0.301 0.000 2.339 228 I HA 0.444 4.615 4.170 0.002 0.000 0.290 228 I C -1.136 174.992 176.117 0.019 0.000 0.994 228 I CA -0.331 61.088 61.300 0.197 0.000 1.191 228 I CB 0.562 38.637 38.000 0.125 0.000 1.343 228 I HN 0.705 nan 8.210 nan 0.000 0.458 229 N N 5.557 124.250 118.700 -0.012 0.000 2.417 229 N HA 0.515 5.256 4.740 0.002 0.000 0.300 229 N C -1.525 173.910 175.510 -0.125 0.000 1.102 229 N CA -0.227 52.766 53.050 -0.094 0.000 0.886 229 N CB 1.232 39.672 38.487 -0.079 0.000 1.203 229 N HN 0.646 nan 8.380 nan 0.000 0.496 230 D N -0.156 120.150 120.400 -0.157 0.000 2.710 230 D HA 0.189 4.830 4.640 0.002 0.000 0.276 230 D C -1.420 174.839 176.300 -0.069 0.000 1.267 230 D CA -0.317 53.604 54.000 -0.132 0.000 0.772 230 D CB 0.788 41.468 40.800 -0.200 0.000 1.299 230 D HN 0.444 nan 8.370 nan 0.000 0.421 231 Y N -0.286 120.003 120.300 -0.019 0.000 2.534 231 Y HA 0.545 5.096 4.550 0.002 0.000 0.329 231 Y C 0.768 176.702 175.900 0.057 0.000 1.154 231 Y CA -0.835 57.285 58.100 0.034 0.000 1.192 231 Y CB 0.537 39.066 38.460 0.114 0.000 1.275 231 Y HN 0.273 nan 8.280 nan 0.000 0.491 232 N N -0.400 118.439 118.700 0.232 0.000 2.725 232 N HA -0.206 4.535 4.740 0.002 0.000 0.249 232 N C 0.642 176.185 175.510 0.056 0.000 1.103 232 N CA 1.342 54.478 53.050 0.143 0.000 0.707 232 N CB -1.642 36.937 38.487 0.153 0.000 1.043 232 N HN 0.989 nan 8.380 nan 0.000 0.553 233 T N -3.148 111.452 114.554 0.078 0.000 3.163 233 T HA -0.097 4.254 4.350 0.002 0.000 0.260 233 T C 1.230 176.046 174.700 0.195 0.000 1.156 233 T CA 1.121 63.294 62.100 0.123 0.000 1.072 233 T CB 0.047 68.985 68.868 0.116 0.000 0.937 233 T HN 0.439 nan 8.240 nan 0.000 0.528 234 D N 0.846 121.328 120.400 0.137 0.000 2.305 234 D HA -0.041 4.600 4.640 0.002 0.000 0.206 234 D C 0.428 176.765 176.300 0.061 0.000 0.974 234 D CA -0.112 53.946 54.000 0.097 0.000 0.871 234 D CB -0.510 40.329 40.800 0.065 0.000 0.947 234 D HN 0.451 nan 8.370 nan 0.000 0.516 235 D N 1.676 122.109 120.400 0.055 0.000 2.450 235 D HA 0.027 4.669 4.640 0.002 0.000 0.247 235 D C -1.579 174.731 176.300 0.016 0.000 1.162 235 D CA -1.400 52.616 54.000 0.027 0.000 0.879 235 D CB 1.745 42.556 40.800 0.019 0.000 1.163 235 D HN -0.181 nan 8.370 nan 0.000 0.472 236 P HA -0.230 nan 4.420 nan 0.000 0.215 236 P C 1.399 178.687 177.300 -0.021 0.000 1.163 236 P CA 0.773 63.860 63.100 -0.021 0.000 0.894 236 P CB 0.160 31.843 31.700 -0.028 0.000 0.791 237 V N 0.105 120.009 119.914 -0.016 0.000 2.255 237 V HA -0.275 3.846 4.120 0.002 0.000 0.247 237 V C 2.484 178.574 176.094 -0.006 0.000 1.051 237 V CA 2.044 64.335 62.300 -0.015 0.000 1.018 237 V CB -1.045 30.767 31.823 -0.018 0.000 0.641 237 V HN 0.134 nan 8.190 nan 0.000 0.445 238 K N -0.080 120.317 120.400 -0.004 0.000 2.097 238 K HA -0.202 4.119 4.320 0.002 0.000 0.205 238 K C 2.428 179.054 176.600 0.043 0.000 1.050 238 K CA 1.399 57.683 56.287 -0.005 0.000 0.938 238 K CB -0.166 32.313 32.500 -0.036 0.000 0.718 238 K HN 0.312 nan 8.250 nan 0.000 0.442 239 R N 0.718 121.256 120.500 0.065 0.000 2.080 239 R HA -0.173 4.168 4.340 0.002 0.000 0.236 239 R C 1.266 177.630 176.300 0.107 0.000 1.137 239 R CA 2.259 58.439 56.100 0.133 0.000 0.943 239 R CB -0.251 30.088 30.300 0.065 0.000 0.846 239 R HN 0.225 nan 8.270 nan 0.000 0.431 240 D N 0.386 120.796 120.400 0.017 0.000 2.178 240 D HA -0.117 4.524 4.640 0.002 0.000 0.202 240 D C 1.978 178.335 176.300 0.096 0.000 0.974 240 D CA 1.120 55.127 54.000 0.012 0.000 0.841 240 D CB -0.122 40.653 40.800 -0.042 0.000 0.953 240 D HN 0.369 nan 8.370 nan 0.000 0.478 241 I N 0.340 120.951 120.570 0.069 0.000 2.202 241 I HA -0.226 3.945 4.170 0.002 0.000 0.242 241 I C 2.327 178.498 176.117 0.089 0.000 1.091 241 I CA 0.489 61.823 61.300 0.056 0.000 1.368 241 I CB -0.130 37.878 38.000 0.013 0.000 1.058 241 I HN 0.005 nan 8.210 nan 0.000 0.410 242 L N 0.245 121.547 121.223 0.132 0.000 2.046 242 L HA -0.270 4.071 4.340 0.002 0.000 0.208 242 L C 2.492 179.532 176.870 0.284 0.000 1.077 242 L CA 1.883 56.824 54.840 0.168 0.000 0.747 242 L CB -0.946 41.233 42.059 0.201 0.000 0.896 242 L HN 0.225 nan 8.230 nan 0.000 0.432 243 Y N 0.341 120.776 120.300 0.225 0.000 2.128 243 Y HA -0.251 4.300 4.550 0.002 0.000 0.284 243 Y C 2.478 178.412 175.900 0.057 0.000 1.154 243 Y CA 2.134 60.316 58.100 0.138 0.000 1.149 243 Y CB -0.064 38.290 38.460 -0.175 0.000 0.976 243 Y HN 0.262 nan 8.280 nan 0.000 0.505 244 E N 0.170 120.465 120.200 0.157 0.000 2.085 244 E HA -0.218 4.133 4.350 0.002 0.000 0.194 244 E C 2.198 178.776 176.600 -0.037 0.000 0.994 244 E CA 1.301 57.727 56.400 0.043 0.000 0.801 244 E CB -0.817 28.930 29.700 0.078 0.000 0.743 244 E HN 0.502 nan 8.360 nan 0.000 0.453 245 L N 0.659 121.876 121.223 -0.011 0.000 1.994 245 L HA -0.158 4.184 4.340 0.002 0.000 0.208 245 L C 2.346 179.162 176.870 -0.089 0.000 1.071 245 L CA 1.445 56.262 54.840 -0.038 0.000 0.745 245 L CB -0.657 41.387 42.059 -0.025 0.000 0.892 245 L HN -0.085 nan 8.230 nan 0.000 0.431 246 V N 0.083 119.937 119.914 -0.099 0.000 2.343 246 V HA -0.324 3.797 4.120 0.002 0.000 0.247 246 V C 2.668 178.637 176.094 -0.209 0.000 1.051 246 V CA 2.172 64.376 62.300 -0.160 0.000 1.036 246 V CB -0.841 30.913 31.823 -0.115 0.000 0.654 246 V HN 0.565 nan 8.190 nan 0.000 0.451 247 K N 0.569 120.806 120.400 -0.271 0.000 2.026 247 K HA -0.270 4.051 4.320 0.002 0.000 0.208 247 K C 2.053 178.550 176.600 -0.171 0.000 1.048 247 K CA 2.162 58.278 56.287 -0.285 0.000 0.929 247 K CB -0.258 32.007 32.500 -0.391 0.000 0.713 247 K HN 0.479 nan 8.250 nan 0.000 0.439 248 N N 0.509 119.131 118.700 -0.131 0.000 2.120 248 N HA -0.122 4.619 4.740 0.002 0.000 0.188 248 N C 1.755 177.207 175.510 -0.096 0.000 1.024 248 N CA 1.234 54.231 53.050 -0.089 0.000 0.852 248 N CB -0.073 38.379 38.487 -0.058 0.000 1.003 248 N HN 0.184 nan 8.380 nan 0.000 0.424 249 L N -0.066 121.084 121.223 -0.122 0.000 2.046 249 L HA -0.119 4.222 4.340 0.002 0.000 0.208 249 L C 2.221 178.997 176.870 -0.157 0.000 1.077 249 L CA 0.774 55.529 54.840 -0.141 0.000 0.747 249 L CB -0.483 41.462 42.059 -0.190 0.000 0.896 249 L HN 0.249 nan 8.230 nan 0.000 0.432 250 L N -0.396 120.722 121.223 -0.175 0.000 2.046 250 L HA -0.214 4.127 4.340 0.002 0.000 0.208 250 L C 2.456 179.256 176.870 -0.116 0.000 1.077 250 L CA 1.281 56.023 54.840 -0.162 0.000 0.747 250 L CB -0.413 41.547 42.059 -0.165 0.000 0.896 250 L HN 0.272 nan 8.230 nan 0.000 0.432 251 E N 0.045 120.184 120.200 -0.102 0.000 2.204 251 E HA -0.203 4.149 4.350 0.002 0.000 0.195 251 E C 1.719 178.281 176.600 -0.062 0.000 0.990 251 E CA 0.928 57.284 56.400 -0.074 0.000 0.821 251 E CB 0.145 29.806 29.700 -0.065 0.000 0.750 251 E HN 0.400 nan 8.360 nan 0.000 0.477 252 K N -1.047 119.312 120.400 -0.069 0.000 2.404 252 K HA 0.115 4.436 4.320 0.002 0.000 0.194 252 K C 0.839 177.405 176.600 -0.057 0.000 1.023 252 K CA 0.469 56.724 56.287 -0.055 0.000 1.094 252 K CB 0.940 33.410 32.500 -0.050 0.000 0.841 252 K HN 0.195 nan 8.250 nan 0.000 0.523 253 G N 1.154 109.910 108.800 -0.073 0.000 2.141 253 G HA2 -0.218 3.744 3.960 0.002 0.000 0.231 253 G HA3 -0.218 3.744 3.960 0.002 0.000 0.231 253 G C 0.087 174.936 174.900 -0.086 0.000 0.984 253 G CA -0.228 44.830 45.100 -0.071 0.000 0.660 253 G HN 0.095 nan 8.290 nan 0.000 0.525 254 V N 2.614 122.458 119.914 -0.117 0.000 2.521 254 V HA 0.349 4.470 4.120 0.002 0.000 0.286 254 V C -0.988 174.980 176.094 -0.210 0.000 1.034 254 V CA -0.636 61.576 62.300 -0.147 0.000 1.045 254 V CB 1.116 32.820 31.823 -0.199 0.000 0.974 254 V HN 0.292 nan 8.190 nan 0.000 0.480 255 P HA 0.311 nan 4.420 nan 0.000 0.260 255 P C -0.655 176.477 177.300 -0.279 0.000 1.651 255 P CA 0.207 63.214 63.100 -0.155 0.000 1.139 255 P CB 0.089 31.758 31.700 -0.053 0.000 1.756 256 I N 2.883 123.200 120.570 -0.422 0.000 2.389 256 I HA 0.231 4.402 4.170 0.002 0.000 0.288 256 I C 0.853 176.768 176.117 -0.336 0.000 0.999 256 I CA -0.486 60.481 61.300 -0.556 0.000 1.129 256 I CB 2.079 39.624 38.000 -0.757 0.000 1.288 256 I HN 0.075 nan 8.210 nan 0.000 0.444 257 D N 4.328 124.525 120.400 -0.338 0.000 2.355 257 D HA 0.204 4.845 4.640 0.002 0.000 0.206 257 D C 0.784 176.831 176.300 -0.423 0.000 1.010 257 D CA 0.549 54.343 54.000 -0.344 0.000 0.875 257 D CB 1.305 41.904 40.800 -0.334 0.000 0.966 257 D HN 0.740 nan 8.370 nan 0.000 0.512 258 G N -0.397 108.047 108.800 -0.593 0.000 2.495 258 G HA2 0.429 4.390 3.960 0.002 0.000 0.294 258 G HA3 0.429 4.390 3.960 0.002 0.000 0.294 258 G C -1.785 173.043 174.900 -0.120 0.000 1.397 258 G CA -0.492 44.407 45.100 -0.334 0.000 0.790 258 G HN -0.075 nan 8.290 nan 0.000 0.486 259 V N -0.066 119.858 119.914 0.016 0.000 2.555 259 V HA 0.769 4.890 4.120 0.002 0.000 0.302 259 V C 0.738 176.787 176.094 -0.075 0.000 1.038 259 V CA -0.077 62.105 62.300 -0.198 0.000 0.887 259 V CB 1.704 33.069 31.823 -0.764 0.000 0.991 259 V HN 1.198 nan 8.190 nan 0.000 0.434 260 G N 2.325 111.037 108.800 -0.147 0.000 2.335 260 G HA2 0.506 4.467 3.960 0.002 0.000 0.316 260 G HA3 0.506 4.467 3.960 0.002 0.000 0.316 260 G C -0.495 174.223 174.900 -0.303 0.000 1.129 260 G CA -0.359 44.654 45.100 -0.146 0.000 0.899 260 G HN 0.763 nan 8.290 nan 0.000 0.448 261 H N 2.906 121.888 119.070 -0.147 0.000 2.661 261 H HA 0.153 4.710 4.556 0.002 0.000 0.290 261 H C 0.726 175.944 175.328 -0.183 0.000 1.082 261 H CA -0.232 55.734 56.048 -0.137 0.000 1.234 261 H CB 1.925 31.620 29.762 -0.111 0.000 1.387 261 H HN 0.668 nan 8.280 nan 0.000 0.476 262 Q N 1.309 121.040 119.800 -0.115 0.000 2.112 262 Q HA -0.117 4.225 4.340 0.002 0.000 0.206 262 Q C 0.231 176.025 176.000 -0.344 0.000 0.987 262 Q CA 1.547 57.179 55.803 -0.285 0.000 0.858 262 Q CB 0.074 28.677 28.738 -0.224 0.000 0.905 262 Q HN 0.740 nan 8.270 nan 0.000 0.420 263 T N 0.671 115.142 114.554 -0.139 0.000 3.886 263 T HA -0.146 4.205 4.350 0.002 0.000 0.371 263 T C -0.705 173.935 174.700 -0.100 0.000 0.760 263 T CA 0.350 62.390 62.100 -0.100 0.000 1.966 263 T CB -1.576 67.202 68.868 -0.150 0.000 1.793 263 T HN 0.369 nan 8.240 nan 0.000 0.798 264 H N 1.010 120.141 119.070 0.101 0.000 2.969 264 H HA 0.519 5.076 4.556 0.002 0.000 0.269 264 H C 1.046 176.465 175.328 0.152 0.000 1.223 264 H CA -0.198 55.955 56.048 0.176 0.000 1.400 264 H CB 0.039 29.956 29.762 0.258 0.000 1.500 264 H HN 0.716 nan 8.280 nan 0.000 0.486 265 I N -0.126 120.560 120.570 0.192 0.000 3.540 265 I HA 0.628 4.799 4.170 0.002 0.000 0.288 265 I C -0.396 175.780 176.117 0.099 0.000 1.169 265 I CA -1.270 60.104 61.300 0.123 0.000 1.038 265 I CB 2.268 40.288 38.000 0.033 0.000 1.338 265 I HN 0.243 nan 8.210 nan 0.000 0.507 266 D N -0.682 119.755 120.400 0.061 0.000 2.652 266 D HA 0.307 4.948 4.640 0.002 0.000 0.285 266 D C 0.653 176.899 176.300 -0.091 0.000 1.173 266 D CA -0.758 53.256 54.000 0.022 0.000 0.981 266 D CB 1.326 42.203 40.800 0.128 0.000 1.440 266 D HN 0.726 nan 8.370 nan 0.000 0.485 267 I N -2.762 117.664 120.570 -0.239 0.000 3.083 267 I HA -0.063 4.108 4.170 0.002 0.000 0.273 267 I C 0.273 176.100 176.117 -0.482 0.000 1.297 267 I CA 0.840 61.886 61.300 -0.424 0.000 1.452 267 I CB -0.555 37.085 38.000 -0.600 0.000 1.078 267 I HN 0.325 nan 8.210 nan 0.000 0.484 268 Y N 0.687 121.010 120.300 0.038 0.000 2.594 268 Y HA 0.329 4.880 4.550 0.002 0.000 0.283 268 Y C 0.957 176.897 175.900 0.066 0.000 1.140 268 Y CA -0.492 57.645 58.100 0.062 0.000 1.261 268 Y CB 0.170 38.684 38.460 0.090 0.000 1.358 268 Y HN 0.112 nan 8.280 nan 0.000 0.513 269 N N 0.849 119.690 118.700 0.236 0.000 2.312 269 N HA 0.355 5.096 4.740 0.002 0.000 0.296 269 N C -3.015 172.560 175.510 0.108 0.000 1.193 269 N CA -1.529 51.619 53.050 0.164 0.000 0.773 269 N CB 2.234 40.839 38.487 0.196 0.000 1.435 269 N HN -0.096 nan 8.380 nan 0.000 0.484 270 P HA 0.499 nan 4.420 nan 0.000 0.289 270 P C -2.805 174.520 177.300 0.042 0.000 1.300 270 P CA -1.634 61.506 63.100 0.066 0.000 0.828 270 P CB 0.022 31.756 31.700 0.057 0.000 1.235 271 P HA 0.075 nan 4.420 nan 0.000 0.271 271 P C 1.217 178.520 177.300 0.004 0.000 1.216 271 P CA -0.015 63.099 63.100 0.023 0.000 0.771 271 P CB 0.281 31.995 31.700 0.024 0.000 0.864 272 V N 2.276 122.187 119.914 -0.004 0.000 2.469 272 V HA -0.227 3.895 4.120 0.002 0.000 0.251 272 V C 2.266 178.347 176.094 -0.022 0.000 1.064 272 V CA 1.827 64.113 62.300 -0.023 0.000 1.066 272 V CB -0.901 30.911 31.823 -0.018 0.000 0.667 272 V HN 0.713 nan 8.190 nan 0.000 0.461 273 E N 0.529 120.724 120.200 -0.009 0.000 2.118 273 E HA -0.240 4.111 4.350 0.002 0.000 0.195 273 E C 2.388 178.979 176.600 -0.015 0.000 0.992 273 E CA 1.235 57.629 56.400 -0.010 0.000 0.804 273 E CB -0.101 29.597 29.700 -0.002 0.000 0.741 273 E HN 0.407 nan 8.360 nan 0.000 0.458 274 R N 0.228 120.723 120.500 -0.009 0.000 2.092 274 R HA -0.008 4.333 4.340 0.002 0.000 0.231 274 R C 2.594 178.889 176.300 -0.008 0.000 1.119 274 R CA 0.678 56.775 56.100 -0.005 0.000 0.970 274 R CB -0.702 29.603 30.300 0.007 0.000 0.864 274 R HN 0.343 nan 8.270 nan 0.000 0.440 275 I N 0.715 121.271 120.570 -0.023 0.000 2.179 275 I HA -0.272 3.900 4.170 0.002 0.000 0.242 275 I C 2.062 178.126 176.117 -0.088 0.000 1.088 275 I CA 1.033 62.300 61.300 -0.055 0.000 1.357 275 I CB -0.218 37.730 38.000 -0.087 0.000 1.051 275 I HN 0.016 nan 8.210 nan 0.000 0.409 276 I N 0.555 121.083 120.570 -0.071 0.000 2.315 276 I HA -0.244 3.927 4.170 0.002 0.000 0.248 276 I C 2.507 178.600 176.117 -0.041 0.000 1.117 276 I CA 1.408 62.669 61.300 -0.065 0.000 1.404 276 I CB -1.280 36.696 38.000 -0.040 0.000 1.071 276 I HN 0.380 nan 8.210 nan 0.000 0.419 277 E N 0.736 120.917 120.200 -0.031 0.000 2.085 277 E HA -0.251 4.101 4.350 0.002 0.000 0.194 277 E C 2.399 178.980 176.600 -0.031 0.000 0.994 277 E CA 1.836 58.215 56.400 -0.034 0.000 0.801 277 E CB 0.053 29.730 29.700 -0.038 0.000 0.743 277 E HN 0.301 nan 8.360 nan 0.000 0.453 278 S N -0.125 115.581 115.700 0.011 0.000 2.356 278 S HA -0.136 4.335 4.470 0.002 0.000 0.223 278 S C 1.993 176.733 174.600 0.233 0.000 1.032 278 S CA 1.253 59.523 58.200 0.116 0.000 1.005 278 S CB -0.317 63.038 63.200 0.258 0.000 0.867 278 S HN 0.364 nan 8.310 nan 0.000 0.449 279 I N 1.197 121.815 120.570 0.080 0.000 2.163 279 I HA -0.217 3.954 4.170 0.002 0.000 0.243 279 I C 2.592 178.789 176.117 0.133 0.000 1.085 279 I CA 1.442 62.780 61.300 0.064 0.000 1.347 279 I CB -0.297 37.615 38.000 -0.148 0.000 1.044 279 I HN 0.296 nan 8.210 nan 0.000 0.408 280 K N 0.566 120.996 120.400 0.050 0.000 2.097 280 K HA -0.219 4.102 4.320 0.002 0.000 0.206 280 K C 2.170 178.784 176.600 0.024 0.000 1.049 280 K CA 1.168 57.477 56.287 0.037 0.000 0.933 280 K CB -0.147 32.355 32.500 0.003 0.000 0.717 280 K HN 0.221 nan 8.250 nan 0.000 0.442 281 K N 0.453 120.824 120.400 -0.050 0.000 2.026 281 K HA -0.142 4.179 4.320 0.002 0.000 0.208 281 K C 1.848 178.405 176.600 -0.071 0.000 1.048 281 K CA 1.453 57.629 56.287 -0.185 0.000 0.929 281 K CB -0.078 32.160 32.500 -0.437 0.000 0.713 281 K HN -0.024 nan 8.250 nan 0.000 0.439 282 F N 0.684 120.745 119.950 0.184 0.000 2.259 282 F HA -0.011 4.517 4.527 0.002 0.000 0.298 282 F C 2.341 178.221 175.800 0.134 0.000 1.088 282 F CA 0.934 59.058 58.000 0.207 0.000 1.358 282 F CB -0.519 38.596 39.000 0.191 0.000 1.040 282 F HN 0.112 nan 8.300 nan 0.000 0.505 283 A N 0.206 123.182 122.820 0.260 0.000 2.019 283 A HA -0.046 4.275 4.320 0.002 0.000 0.219 283 A C 2.544 180.201 177.584 0.121 0.000 1.164 283 A CA 1.535 53.671 52.037 0.165 0.000 0.644 283 A CB -1.525 17.549 19.000 0.123 0.000 0.805 283 A HN 0.389 nan 8.150 nan 0.000 0.449 284 G N -0.618 108.253 108.800 0.118 0.000 2.498 284 G HA2 -0.042 3.919 3.960 0.002 0.000 0.219 284 G HA3 -0.042 3.919 3.960 0.002 0.000 0.219 284 G C 1.227 176.187 174.900 0.100 0.000 1.119 284 G CA 0.760 45.916 45.100 0.094 0.000 0.766 284 G HN 0.468 nan 8.290 nan 0.000 0.552 285 L N 0.033 121.328 121.223 0.119 0.000 2.611 285 L HA 0.285 4.626 4.340 0.002 0.000 0.229 285 L C 1.865 178.752 176.870 0.028 0.000 1.137 285 L CA 0.367 55.239 54.840 0.053 0.000 0.901 285 L CB 0.196 42.258 42.059 0.006 0.000 1.098 285 L HN 0.324 nan 8.230 nan 0.000 0.456 286 G N 0.583 109.413 108.800 0.050 0.000 2.136 286 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 286 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 286 G C 0.060 174.976 174.900 0.027 0.000 0.989 286 G CA -0.200 44.919 45.100 0.031 0.000 0.682 286 G HN 0.223 nan 8.290 nan 0.000 0.522 287 L N 0.534 121.792 121.223 0.058 0.000 2.334 287 L HA 0.555 4.896 4.340 0.002 0.000 0.277 287 L C 0.632 177.556 176.870 0.090 0.000 1.075 287 L CA -0.946 53.920 54.840 0.043 0.000 0.804 287 L CB 1.135 43.229 42.059 0.058 0.000 1.174 287 L HN 0.217 nan 8.230 nan 0.000 0.438 288 D N 1.888 122.331 120.400 0.072 0.000 2.358 288 D HA 0.190 4.832 4.640 0.002 0.000 0.244 288 D C -0.780 175.655 176.300 0.226 0.000 1.163 288 D CA -0.070 54.024 54.000 0.157 0.000 0.945 288 D CB 0.757 41.681 40.800 0.207 0.000 1.152 288 D HN 0.380 nan 8.370 nan 0.000 0.451 289 N N 1.404 120.242 118.700 0.230 0.000 2.249 289 N HA 0.430 5.171 4.740 0.002 0.000 0.296 289 N C -1.001 174.592 175.510 0.139 0.000 1.051 289 N CA -0.452 52.740 53.050 0.236 0.000 0.815 289 N CB 1.783 40.381 38.487 0.185 0.000 1.487 289 N HN 0.383 nan 8.380 nan 0.000 0.475 290 I N 2.035 122.668 120.570 0.104 0.000 2.533 290 I HA 0.343 4.514 4.170 0.002 0.000 0.290 290 I C -0.407 175.659 176.117 -0.085 0.000 1.056 290 I CA -0.813 60.440 61.300 -0.078 0.000 1.057 290 I CB 2.407 40.258 38.000 -0.250 0.000 1.240 290 I HN 0.256 nan 8.210 nan 0.000 0.423 291 I N 5.344 125.793 120.570 -0.203 0.000 2.308 291 I HA 0.073 4.244 4.170 0.002 0.000 0.293 291 I C 1.503 177.485 176.117 -0.225 0.000 1.078 291 I CA 0.252 61.412 61.300 -0.234 0.000 1.292 291 I CB 0.624 38.393 38.000 -0.384 0.000 1.423 291 I HN 0.723 nan 8.210 nan 0.000 0.493 292 T N 1.976 116.414 114.554 -0.193 0.000 3.031 292 T HA 0.152 4.503 4.350 0.002 0.000 0.254 292 T C 0.702 175.316 174.700 -0.144 0.000 1.060 292 T CA 0.319 62.308 62.100 -0.185 0.000 1.135 292 T CB 0.127 68.868 68.868 -0.212 0.000 0.896 292 T HN 0.597 nan 8.240 nan 0.000 0.472 293 E N 1.023 121.068 120.200 -0.257 0.000 4.120 293 E HA 0.318 4.669 4.350 0.002 0.000 0.202 293 E C -1.079 175.373 176.600 -0.246 0.000 1.067 293 E CA -0.519 55.748 56.400 -0.223 0.000 1.424 293 E CB 0.633 29.812 29.700 -0.869 0.000 1.164 293 E HN 0.230 nan 8.360 nan 0.000 0.439 294 L N 2.971 124.114 121.223 -0.134 0.000 2.513 294 L HA 0.108 4.449 4.340 0.002 0.000 0.272 294 L C -0.571 176.460 176.870 0.269 0.000 1.187 294 L CA 0.820 55.611 54.840 -0.082 0.000 0.895 294 L CB 0.034 41.892 42.059 -0.335 0.000 1.147 294 L HN 0.208 nan 8.230 nan 0.000 0.483 295 D N 3.925 124.524 120.400 0.331 0.000 2.653 295 D HA 0.365 5.006 4.640 0.002 0.000 0.258 295 D C -0.999 175.495 176.300 0.325 0.000 1.252 295 D CA -0.540 53.760 54.000 0.500 0.000 0.777 295 D CB 0.872 42.046 40.800 0.624 0.000 1.339 295 D HN 0.568 nan 8.370 nan 0.000 0.422 296 M N 1.622 121.389 119.600 0.278 0.000 2.031 296 M HA 0.324 4.805 4.480 0.002 0.000 0.273 296 M C -0.820 175.526 176.300 0.076 0.000 0.904 296 M CA -0.446 54.896 55.300 0.071 0.000 0.963 296 M CB 1.333 33.804 32.600 -0.216 0.000 1.707 296 M HN 0.522 nan 8.290 nan 0.000 0.427 297 S N 2.905 118.655 115.700 0.084 0.000 2.568 297 S HA 0.179 4.651 4.470 0.002 0.000 0.282 297 S C 1.035 175.621 174.600 -0.024 0.000 1.338 297 S CA -0.377 57.862 58.200 0.064 0.000 1.045 297 S CB 0.313 63.576 63.200 0.106 0.000 0.873 297 S HN 0.750 nan 8.310 nan 0.000 0.516 298 I N 1.372 121.862 120.570 -0.133 0.000 3.810 298 I HA 0.366 4.537 4.170 0.002 0.000 0.322 298 I C -1.069 174.840 176.117 -0.347 0.000 1.288 298 I CA -0.505 60.610 61.300 -0.309 0.000 1.143 298 I CB -0.287 37.470 38.000 -0.405 0.000 1.012 298 I HN 0.367 nan 8.210 nan 0.000 0.423 299 Y N 1.063 121.444 120.300 0.135 0.000 2.462 299 Y HA 0.502 5.053 4.550 0.002 0.000 0.346 299 Y C 0.807 176.820 175.900 0.190 0.000 0.976 299 Y CA -1.121 57.073 58.100 0.155 0.000 1.044 299 Y CB 1.659 40.130 38.460 0.018 0.000 1.230 299 Y HN 0.098 nan 8.280 nan 0.000 0.455 300 S N 2.607 118.519 115.700 0.353 0.000 2.608 300 S HA 0.008 4.479 4.470 0.002 0.000 0.261 300 S C 1.232 175.895 174.600 0.104 0.000 1.314 300 S CA -0.601 57.739 58.200 0.232 0.000 0.992 300 S CB 0.344 63.520 63.200 -0.040 0.000 0.935 300 S HN 0.991 nan 8.310 nan 0.000 0.564 301 W N 2.288 123.647 121.300 0.099 0.000 2.325 301 W HA -0.193 4.468 4.660 0.002 0.000 0.299 301 W C 0.860 177.387 176.519 0.014 0.000 1.215 301 W CA 1.586 58.966 57.345 0.058 0.000 1.244 301 W CB -1.279 28.219 29.460 0.063 0.000 1.140 301 W HN 0.848 nan 8.180 nan 0.000 0.523 302 N N 0.921 118.918 118.700 -1.172 0.000 2.270 302 N HA -0.048 4.693 4.740 0.002 0.000 0.198 302 N C -0.745 174.427 175.510 -0.564 0.000 1.117 302 N CA 0.166 52.533 53.050 -1.137 0.000 0.845 302 N CB -0.504 36.819 38.487 -1.938 0.000 0.980 302 N HN -0.032 nan 8.380 nan 0.000 0.486 303 D N 0.971 121.149 120.400 -0.370 0.000 2.198 303 D HA 0.248 4.889 4.640 0.002 0.000 0.245 303 D C 0.002 176.141 176.300 -0.269 0.000 1.079 303 D CA -0.325 53.527 54.000 -0.248 0.000 0.854 303 D CB 0.915 41.656 40.800 -0.099 0.000 1.148 303 D HN -0.102 nan 8.370 nan 0.000 0.456 304 R N 2.034 122.365 120.500 -0.282 0.000 2.659 304 R HA 0.170 4.511 4.340 0.002 0.000 0.418 304 R C 0.110 176.205 176.300 -0.342 0.000 1.076 304 R CA -0.328 55.581 56.100 -0.319 0.000 1.093 304 R CB -0.172 29.985 30.300 -0.238 0.000 1.400 304 R HN 0.484 nan 8.270 nan 0.000 0.583 305 S N -0.336 115.136 115.700 -0.381 0.000 2.686 305 S HA 0.446 4.918 4.470 0.002 0.000 0.270 305 S C -0.229 174.084 174.600 -0.478 0.000 1.194 305 S CA -0.544 57.453 58.200 -0.338 0.000 0.990 305 S CB 1.979 65.021 63.200 -0.264 0.000 1.029 305 S HN 0.070 nan 8.310 nan 0.000 0.560 306 D N -0.954 119.264 120.400 -0.303 0.000 2.736 306 D HA 0.297 4.938 4.640 0.002 0.000 0.243 306 D C -0.574 175.703 176.300 -0.038 0.000 1.304 306 D CA -0.594 53.299 54.000 -0.178 0.000 0.934 306 D CB 0.734 41.461 40.800 -0.121 0.000 1.382 306 D HN 0.561 nan 8.370 nan 0.000 0.571 307 Y N 2.678 123.119 120.300 0.234 0.000 2.509 307 Y HA 0.151 4.702 4.550 0.002 0.000 0.293 307 Y C 2.043 177.988 175.900 0.075 0.000 1.133 307 Y CA 0.671 58.850 58.100 0.132 0.000 1.283 307 Y CB 0.158 38.671 38.460 0.089 0.000 1.001 307 Y HN 0.695 nan 8.280 nan 0.000 0.555 308 G N 1.227 110.148 108.800 0.201 0.000 2.552 308 G HA2 -0.417 3.544 3.960 0.002 0.000 0.265 308 G HA3 -0.417 3.544 3.960 0.002 0.000 0.265 308 G C 0.729 175.690 174.900 0.101 0.000 1.234 308 G CA 0.299 45.468 45.100 0.115 0.000 0.944 308 G HN 0.393 nan 8.290 nan 0.000 0.568 309 D N 0.488 120.924 120.400 0.060 0.000 2.127 309 D HA -0.204 4.437 4.640 0.002 0.000 0.190 309 D C 2.267 178.588 176.300 0.035 0.000 1.000 309 D CA 2.661 56.682 54.000 0.035 0.000 0.839 309 D CB -1.095 39.716 40.800 0.019 0.000 0.955 309 D HN 0.941 nan 8.370 nan 0.000 0.446 310 S N 0.598 116.325 115.700 0.046 0.000 2.341 310 S HA -0.192 4.279 4.470 0.002 0.000 0.495 310 S C 0.880 175.471 174.600 -0.016 0.000 1.100 310 S CA 2.068 60.284 58.200 0.027 0.000 2.870 310 S CB -0.555 62.680 63.200 0.059 0.000 1.820 310 S HN 0.525 nan 8.310 nan 0.000 0.390 311 I N -0.225 120.309 120.570 -0.061 0.000 6.712 311 I HA -0.094 4.078 4.170 0.002 0.000 0.131 311 I C -2.787 173.143 176.117 -0.312 0.000 1.829 311 I CA -0.611 60.514 61.300 -0.292 0.000 2.037 311 I CB -0.986 36.889 38.000 -0.208 0.000 3.532 311 I HN 0.383 nan 8.210 nan 0.000 0.169 312 P HA 0.034 nan 4.420 nan 0.000 0.266 312 P C 0.533 177.704 177.300 -0.214 0.000 1.193 312 P CA -0.008 62.958 63.100 -0.224 0.000 0.770 312 P CB 0.591 32.195 31.700 -0.159 0.000 0.836 313 D N 1.229 121.599 120.400 -0.050 0.000 2.123 313 D HA -0.194 4.448 4.640 0.002 0.000 0.196 313 D C 1.753 178.035 176.300 -0.030 0.000 0.992 313 D CA 1.692 55.672 54.000 -0.034 0.000 0.833 313 D CB -0.448 40.365 40.800 0.021 0.000 0.954 313 D HN 0.598 nan 8.370 nan 0.000 0.455 314 Y N 0.629 120.886 120.300 -0.072 0.000 2.333 314 Y HA -0.126 4.425 4.550 0.002 0.000 0.290 314 Y C 2.035 177.889 175.900 -0.078 0.000 1.144 314 Y CA 0.654 58.722 58.100 -0.054 0.000 1.228 314 Y CB -0.483 37.959 38.460 -0.029 0.000 0.985 314 Y HN -0.123 nan 8.280 nan 0.000 0.542 315 I N 0.235 120.265 120.570 -0.900 0.000 2.202 315 I HA -0.213 3.958 4.170 0.002 0.000 0.242 315 I C 2.099 177.980 176.117 -0.394 0.000 1.091 315 I CA 1.129 61.947 61.300 -0.803 0.000 1.368 315 I CB -1.009 36.456 38.000 -0.892 0.000 1.058 315 I HN 0.351 nan 8.210 nan 0.000 0.410 316 L N 0.364 121.417 121.223 -0.283 0.000 2.141 316 L HA -0.119 4.223 4.340 0.002 0.000 0.209 316 L C 2.522 179.349 176.870 -0.072 0.000 1.094 316 L CA 1.699 56.451 54.840 -0.147 0.000 0.763 316 L CB -1.315 40.678 42.059 -0.109 0.000 0.908 316 L HN 0.193 nan 8.230 nan 0.000 0.437 317 T N -0.797 113.719 114.554 -0.063 0.000 2.857 317 T HA -0.118 4.233 4.350 0.002 0.000 0.266 317 T C 1.814 176.513 174.700 -0.001 0.000 1.048 317 T CA 0.955 63.053 62.100 -0.003 0.000 1.139 317 T CB -0.188 68.697 68.868 0.028 0.000 0.874 317 T HN 0.143 nan 8.240 nan 0.000 0.455 318 L N 1.483 122.679 121.223 -0.044 0.000 2.046 318 L HA -0.018 4.324 4.340 0.002 0.000 0.208 318 L C 2.515 179.345 176.870 -0.067 0.000 1.077 318 L CA 1.804 56.614 54.840 -0.048 0.000 0.747 318 L CB -0.832 41.167 42.059 -0.100 0.000 0.896 318 L HN 0.238 nan 8.230 nan 0.000 0.432 319 Q N -0.677 119.071 119.800 -0.086 0.000 2.096 319 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 319 Q C 2.115 178.189 176.000 0.124 0.000 0.982 319 Q CA 1.976 57.763 55.803 -0.026 0.000 0.850 319 Q CB -0.220 28.521 28.738 0.004 0.000 0.901 319 Q HN 0.641 nan 8.270 nan 0.000 0.422 320 A N 1.020 123.909 122.820 0.114 0.000 1.902 320 A HA -0.205 4.116 4.320 0.002 0.000 0.217 320 A C 1.960 179.631 177.584 0.144 0.000 1.181 320 A CA 1.711 53.840 52.037 0.152 0.000 0.623 320 A CB -0.390 18.666 19.000 0.094 0.000 0.818 320 A HN 0.374 nan 8.150 nan 0.000 0.443 321 K N -0.810 119.642 120.400 0.086 0.000 2.057 321 K HA -0.102 4.219 4.320 0.002 0.000 0.207 321 K C 2.310 178.956 176.600 0.077 0.000 1.049 321 K CA 1.158 57.490 56.287 0.074 0.000 0.931 321 K CB -0.175 32.355 32.500 0.049 0.000 0.714 321 K HN 0.248 nan 8.250 nan 0.000 0.440 322 R N 0.124 120.648 120.500 0.039 0.000 2.073 322 R HA -0.111 4.230 4.340 0.002 0.000 0.234 322 R C 2.259 178.584 176.300 0.042 0.000 1.134 322 R CA 1.473 57.565 56.100 -0.013 0.000 0.952 322 R CB -0.673 29.552 30.300 -0.125 0.000 0.850 322 R HN 0.289 nan 8.270 nan 0.000 0.433 323 Y N 1.527 121.890 120.300 0.106 0.000 2.181 323 Y HA -0.193 4.358 4.550 0.002 0.000 0.288 323 Y C 2.763 178.823 175.900 0.267 0.000 1.146 323 Y CA 1.502 59.730 58.100 0.213 0.000 1.164 323 Y CB -0.407 38.173 38.460 0.201 0.000 0.982 323 Y HN 0.201 nan 8.280 nan 0.000 0.515 324 Q N 0.304 120.298 119.800 0.323 0.000 2.084 324 Q HA -0.267 4.074 4.340 0.002 0.000 0.202 324 Q C 2.248 178.375 176.000 0.213 0.000 0.978 324 Q CA 1.867 57.815 55.803 0.241 0.000 0.844 324 Q CB -0.170 28.654 28.738 0.143 0.000 0.898 324 Q HN 0.637 nan 8.270 nan 0.000 0.426 325 E N -0.030 120.260 120.200 0.150 0.000 2.077 325 E HA -0.227 4.124 4.350 0.002 0.000 0.193 325 E C 2.107 178.760 176.600 0.089 0.000 0.989 325 E CA 1.136 57.595 56.400 0.098 0.000 0.800 325 E CB -0.146 29.589 29.700 0.060 0.000 0.746 325 E HN 0.341 nan 8.360 nan 0.000 0.452 326 L N 0.098 121.376 121.223 0.091 0.000 1.994 326 L HA -0.113 4.228 4.340 0.002 0.000 0.208 326 L C 2.052 178.899 176.870 -0.038 0.000 1.071 326 L CA 1.771 56.605 54.840 -0.010 0.000 0.745 326 L CB -0.675 41.344 42.059 -0.066 0.000 0.892 326 L HN 0.164 nan 8.230 nan 0.000 0.431 327 F N 0.038 120.046 119.950 0.096 0.000 2.293 327 F HA -0.155 4.373 4.527 0.001 0.000 0.300 327 F C 2.250 178.117 175.800 0.112 0.000 1.086 327 F CA 1.322 59.393 58.000 0.119 0.000 1.375 327 F CB -0.466 38.649 39.000 0.191 0.000 1.045 327 F HN 0.192 nan 8.300 nan 0.000 0.516 328 D N -0.000 120.535 120.400 0.226 0.000 2.144 328 D HA -0.142 4.499 4.640 0.002 0.000 0.199 328 D C 2.329 178.686 176.300 0.096 0.000 0.984 328 D CA 1.372 55.453 54.000 0.134 0.000 0.834 328 D CB -0.390 40.471 40.800 0.100 0.000 0.955 328 D HN 0.260 nan 8.370 nan 0.000 0.465 329 A N 0.466 123.326 122.820 0.067 0.000 1.897 329 A HA -0.042 4.279 4.320 0.002 0.000 0.215 329 A C 2.388 179.998 177.584 0.043 0.000 1.181 329 A CA 0.587 52.646 52.037 0.037 0.000 0.620 329 A CB -0.652 18.348 19.000 -0.001 0.000 0.821 329 A HN 0.176 nan 8.150 nan 0.000 0.443 330 L N -0.524 120.707 121.223 0.013 0.000 2.083 330 L HA -0.198 4.144 4.340 0.002 0.000 0.209 330 L C 2.507 179.557 176.870 0.299 0.000 1.083 330 L CA 1.551 56.423 54.840 0.053 0.000 0.752 330 L CB -0.428 41.527 42.059 -0.173 0.000 0.899 330 L HN 0.352 nan 8.230 nan 0.000 0.433 331 K N 0.201 120.754 120.400 0.255 0.000 2.147 331 K HA -0.180 4.141 4.320 0.002 0.000 0.205 331 K C 1.694 178.447 176.600 0.256 0.000 1.049 331 K CA 1.263 57.655 56.287 0.176 0.000 0.936 331 K CB -0.079 32.314 32.500 -0.179 0.000 0.722 331 K HN 0.400 nan 8.250 nan 0.000 0.446 332 E N 0.326 120.631 120.200 0.174 0.000 2.511 332 E HA -0.025 4.326 4.350 0.002 0.000 0.196 332 E C 0.419 177.099 176.600 0.133 0.000 1.066 332 E CA 0.263 56.749 56.400 0.143 0.000 0.871 332 E CB 0.156 29.912 29.700 0.094 0.000 0.863 332 E HN 0.251 nan 8.360 nan 0.000 0.520 333 N N 0.756 119.556 118.700 0.166 0.000 2.377 333 N HA 0.004 4.745 4.740 0.002 0.000 0.259 333 N C 0.838 176.473 175.510 0.207 0.000 1.332 333 N CA 0.062 53.197 53.050 0.142 0.000 0.877 333 N CB 0.706 39.244 38.487 0.084 0.000 1.299 333 N HN 0.174 nan 8.380 nan 0.000 0.501 334 K N 0.209 120.775 120.400 0.277 0.000 2.211 334 K HA -0.090 4.231 4.320 0.002 0.000 0.204 334 K C 0.334 177.070 176.600 0.225 0.000 1.047 334 K CA 1.319 57.809 56.287 0.339 0.000 0.935 334 K CB 0.081 32.721 32.500 0.232 0.000 0.728 334 K HN -0.146 nan 8.250 nan 0.000 0.452 335 D N 1.251 121.739 120.400 0.147 0.000 2.363 335 D HA -0.014 4.627 4.640 0.002 0.000 0.220 335 D C 1.583 177.949 176.300 0.111 0.000 0.994 335 D CA 0.888 54.954 54.000 0.110 0.000 0.890 335 D CB 0.153 40.998 40.800 0.076 0.000 0.906 335 D HN 0.653 nan 8.370 nan 0.000 0.530 336 I N -3.604 117.040 120.570 0.123 0.000 4.225 336 I HA 0.213 4.384 4.170 0.002 0.000 0.327 336 I C -0.368 175.818 176.117 0.115 0.000 1.422 336 I CA -0.216 61.152 61.300 0.112 0.000 1.150 336 I CB 0.896 38.954 38.000 0.097 0.000 1.192 336 I HN -0.371 nan 8.210 nan 0.000 0.440 337 V N 2.325 122.319 119.914 0.133 0.000 2.357 337 V HA 0.210 4.331 4.120 0.002 0.000 0.281 337 V C 1.266 177.444 176.094 0.140 0.000 1.015 337 V CA 0.198 62.549 62.300 0.084 0.000 0.827 337 V CB 1.537 33.363 31.823 0.004 0.000 1.018 337 V HN 0.433 nan 8.190 nan 0.000 0.432 338 S N 3.049 118.816 115.700 0.111 0.000 2.489 338 S HA 0.448 4.919 4.470 0.002 0.000 0.228 338 S C 0.653 175.316 174.600 0.105 0.000 0.995 338 S CA 0.520 58.803 58.200 0.138 0.000 0.934 338 S CB 0.340 63.624 63.200 0.140 0.000 0.771 338 S HN 1.363 nan 8.310 nan 0.000 0.522 339 A N -0.158 122.639 122.820 -0.038 0.000 2.599 339 A HA 0.636 4.957 4.320 0.002 0.000 0.294 339 A C -1.532 175.852 177.584 -0.335 0.000 1.055 339 A CA -0.651 51.320 52.037 -0.110 0.000 0.683 339 A CB 1.263 20.231 19.000 -0.053 0.000 1.278 339 A HN 0.454 nan 8.150 nan 0.000 0.412 340 V N 1.534 121.216 119.914 -0.386 0.000 2.409 340 V HA 0.539 4.660 4.120 0.002 0.000 0.290 340 V C -0.658 175.289 176.094 -0.245 0.000 1.017 340 V CA -0.499 61.516 62.300 -0.475 0.000 0.841 340 V CB 1.393 32.770 31.823 -0.744 0.000 1.003 340 V HN 0.774 nan 8.190 nan 0.000 0.426 341 V N 5.375 125.158 119.914 -0.220 0.000 2.448 341 V HA 0.538 4.659 4.120 0.002 0.000 0.295 341 V C -0.430 175.633 176.094 -0.053 0.000 1.025 341 V CA -0.602 61.668 62.300 -0.049 0.000 0.859 341 V CB 1.701 33.520 31.823 -0.007 0.000 0.988 341 V HN 0.629 nan 8.190 nan 0.000 0.431 342 F N 2.344 122.367 119.950 0.123 0.000 2.375 342 F HA 0.289 4.817 4.527 0.002 0.000 0.333 342 F C 0.595 176.555 175.800 0.265 0.000 1.104 342 F CA -0.231 57.885 58.000 0.193 0.000 1.149 342 F CB 1.119 40.218 39.000 0.166 0.000 1.190 342 F HN 0.568 nan 8.300 nan 0.000 0.533 343 W N 4.781 126.256 121.300 0.292 0.000 1.496 343 W HA 0.436 5.097 4.660 0.002 0.000 0.422 343 W C 0.108 176.816 176.519 0.315 0.000 0.638 343 W CA 0.291 57.780 57.345 0.240 0.000 2.105 343 W CB -0.299 29.337 29.460 0.292 0.000 1.639 343 W HN 0.727 nan 8.180 nan 0.000 0.304 344 G N 1.550 110.426 108.800 0.127 0.000 2.331 344 G HA2 -0.159 3.802 3.960 0.002 0.000 0.402 344 G HA3 -0.159 3.802 3.960 0.002 0.000 0.402 344 G C -0.774 174.180 174.900 0.090 0.000 1.275 344 G CA -0.219 44.949 45.100 0.114 0.000 1.003 344 G HN 0.365 nan 8.290 nan 0.000 0.500 345 I N -1.202 119.352 120.570 -0.027 0.000 5.061 345 I HA 0.450 4.621 4.170 0.002 0.000 0.336 345 I C 0.496 176.578 176.117 -0.058 0.000 1.247 345 I CA 0.945 62.139 61.300 -0.177 0.000 1.418 345 I CB 0.828 38.470 38.000 -0.597 0.000 1.467 345 I HN 0.805 nan 8.210 nan 0.000 0.510 346 S N 0.150 115.847 115.700 -0.005 0.000 2.526 346 S HA 0.297 4.768 4.470 0.002 0.000 0.293 346 S C 0.106 174.761 174.600 0.092 0.000 1.092 346 S CA -0.549 57.706 58.200 0.091 0.000 0.980 346 S CB 1.388 64.695 63.200 0.179 0.000 1.048 346 S HN 0.163 nan 8.310 nan 0.000 0.483 347 D N 2.555 122.995 120.400 0.066 0.000 2.351 347 D HA -0.069 4.572 4.640 0.002 0.000 0.216 347 D C 1.511 177.796 176.300 -0.024 0.000 0.968 347 D CA 0.778 54.805 54.000 0.045 0.000 0.899 347 D CB 0.104 40.917 40.800 0.022 0.000 0.907 347 D HN 0.631 nan 8.370 nan 0.000 0.514 348 K N -0.265 120.051 120.400 -0.140 0.000 2.211 348 K HA -0.129 4.192 4.320 0.002 0.000 0.203 348 K C -0.278 176.038 176.600 -0.472 0.000 1.050 348 K CA 0.788 56.834 56.287 -0.403 0.000 0.945 348 K CB 0.165 32.254 32.500 -0.686 0.000 0.732 348 K HN 0.076 nan 8.250 nan 0.000 0.451 349 Y N -0.178 120.164 120.300 0.070 0.000 2.526 349 Y HA 0.371 4.923 4.550 0.002 0.000 0.328 349 Y C -0.700 175.312 175.900 0.186 0.000 0.995 349 Y CA -0.863 57.301 58.100 0.108 0.000 1.304 349 Y CB 1.745 40.213 38.460 0.012 0.000 1.096 349 Y HN -0.173 nan 8.280 nan 0.000 0.499 350 S N 3.204 119.119 115.700 0.358 0.000 2.543 350 S HA 0.236 4.707 4.470 0.002 0.000 0.273 350 S C 0.282 175.141 174.600 0.431 0.000 1.152 350 S CA -0.856 57.594 58.200 0.416 0.000 0.910 350 S CB 0.630 64.022 63.200 0.319 0.000 1.105 350 S HN 0.705 nan 8.310 nan 0.000 0.465 351 W N 5.155 126.635 121.300 0.299 0.000 2.421 351 W HA 0.008 4.669 4.660 0.002 0.000 0.270 351 W C 0.639 177.312 176.519 0.258 0.000 1.233 351 W CA 0.577 58.081 57.345 0.264 0.000 1.226 351 W CB -1.269 28.347 29.460 0.260 0.000 1.121 351 W HN 0.610 nan 8.180 nan 0.000 0.579 352 L N 1.691 122.688 121.223 -0.376 0.000 2.456 352 L HA -0.125 4.216 4.340 0.002 0.000 0.224 352 L C 1.918 178.740 176.870 -0.079 0.000 1.148 352 L CA 0.849 55.433 54.840 -0.427 0.000 0.825 352 L CB -0.815 41.018 42.059 -0.377 0.000 0.937 352 L HN -0.056 nan 8.230 nan 0.000 0.450 353 N N 0.024 118.749 118.700 0.042 0.000 2.467 353 N HA -0.010 4.732 4.740 0.002 0.000 0.184 353 N C 1.555 177.104 175.510 0.065 0.000 1.106 353 N CA 1.020 54.112 53.050 0.070 0.000 0.892 353 N CB 0.593 39.139 38.487 0.098 0.000 0.969 353 N HN 0.347 nan 8.380 nan 0.000 0.454 354 G N -1.471 107.387 108.800 0.095 0.000 2.958 354 G HA2 0.138 4.099 3.960 0.002 0.000 0.225 354 G HA3 0.138 4.099 3.960 0.002 0.000 0.225 354 G C -0.325 174.659 174.900 0.140 0.000 1.036 354 G CA -0.131 45.038 45.100 0.116 0.000 0.880 354 G HN 0.156 nan 8.290 nan 0.000 0.557 355 F N 2.011 121.930 119.950 -0.052 0.000 2.529 355 F HA 0.554 5.082 4.527 0.002 0.000 0.320 355 F C -1.771 173.910 175.800 -0.198 0.000 1.118 355 F CA -2.462 55.492 58.000 -0.076 0.000 0.915 355 F CB 3.043 42.063 39.000 0.034 0.000 1.161 355 F HN -0.150 nan 8.300 nan 0.000 0.445 356 P HA -0.022 nan 4.420 nan 0.000 0.229 356 P C -0.275 176.739 177.300 -0.477 0.000 1.160 356 P CA 0.990 63.377 63.100 -1.189 0.000 0.777 356 P CB 0.396 31.532 31.700 -0.940 0.000 0.814 357 V N -4.091 115.643 119.914 -0.300 0.000 3.130 357 V HA 0.631 4.753 4.120 0.002 0.000 0.310 357 V C -0.592 175.435 176.094 -0.113 0.000 1.158 357 V CA -1.917 60.274 62.300 -0.181 0.000 1.029 357 V CB 1.935 33.635 31.823 -0.205 0.000 1.057 357 V HN -0.341 nan 8.190 nan 0.000 0.436 358 K N 2.587 122.946 120.400 -0.069 0.000 2.310 358 K HA 0.617 4.938 4.320 0.002 0.000 0.290 358 K C -0.088 176.478 176.600 -0.057 0.000 1.077 358 K CA 0.139 56.407 56.287 -0.031 0.000 0.922 358 K CB -0.035 32.461 32.500 -0.005 0.000 1.057 358 K HN 1.013 nan 8.250 nan 0.000 0.479 359 R N 0.736 121.211 120.500 -0.041 0.000 2.756 359 R HA 0.382 4.723 4.340 0.002 0.000 0.273 359 R C -1.140 175.186 176.300 0.043 0.000 1.030 359 R CA -1.060 55.018 56.100 -0.038 0.000 0.887 359 R CB 0.238 30.445 30.300 -0.154 0.000 1.274 359 R HN 0.255 nan 8.270 nan 0.000 0.461 360 T N 1.419 116.034 114.554 0.101 0.000 2.782 360 T HA 0.211 4.562 4.350 0.002 0.000 0.298 360 T C -0.417 174.438 174.700 0.259 0.000 0.944 360 T CA -0.204 61.983 62.100 0.145 0.000 1.001 360 T CB -0.174 68.771 68.868 0.129 0.000 0.932 360 T HN 0.425 nan 8.240 nan 0.000 0.524 361 N N 1.192 120.018 118.700 0.210 0.000 2.530 361 N HA 0.696 5.437 4.740 0.002 0.000 0.283 361 N C -0.492 175.077 175.510 0.098 0.000 1.238 361 N CA -0.811 52.372 53.050 0.221 0.000 0.971 361 N CB 0.804 39.406 38.487 0.193 0.000 1.195 361 N HN 0.592 nan 8.380 nan 0.000 0.583 362 A N 0.892 123.744 122.820 0.053 0.000 3.330 362 A HA 0.317 4.638 4.320 0.002 0.000 0.256 362 A C -2.389 175.233 177.584 0.063 0.000 1.185 362 A CA -0.656 51.402 52.037 0.036 0.000 0.940 362 A CB 0.493 19.483 19.000 -0.016 0.000 1.397 362 A HN 0.539 nan 8.150 nan 0.000 0.678 363 P HA 0.134 nan 4.420 nan 0.000 0.236 363 P C 0.449 177.931 177.300 0.302 0.000 1.177 363 P CA 0.530 63.754 63.100 0.206 0.000 0.773 363 P CB 0.266 32.105 31.700 0.231 0.000 0.878 364 L N -1.871 119.470 121.223 0.197 0.000 2.464 364 L HA 0.359 4.701 4.340 0.002 0.000 0.264 364 L C 1.732 178.542 176.870 -0.099 0.000 1.062 364 L CA -1.014 53.895 54.840 0.115 0.000 0.935 364 L CB 0.213 42.329 42.059 0.095 0.000 1.603 364 L HN -0.336 nan 8.230 nan 0.000 0.528 365 L N -0.841 120.183 121.223 -0.332 0.000 2.477 365 L HA 0.195 4.536 4.340 0.002 0.000 0.220 365 L C -0.425 175.994 176.870 -0.751 0.000 1.106 365 L CA 0.485 54.974 54.840 -0.585 0.000 0.851 365 L CB 0.075 41.639 42.059 -0.825 0.000 0.994 365 L HN 0.223 nan 8.230 nan 0.000 0.462 366 F N 0.301 120.090 119.950 -0.269 0.000 2.532 366 F HA 0.268 4.796 4.527 0.002 0.000 0.321 366 F C 0.405 176.132 175.800 -0.121 0.000 1.089 366 F CA -1.721 56.134 58.000 -0.242 0.000 0.926 366 F CB 1.160 39.990 39.000 -0.282 0.000 1.168 366 F HN -0.072 nan 8.300 nan 0.000 0.459 367 D N 0.939 121.378 120.400 0.064 0.000 2.398 367 D HA 0.168 4.809 4.640 0.002 0.000 0.264 367 D C 0.882 177.175 176.300 -0.012 0.000 1.263 367 D CA -0.390 53.615 54.000 0.009 0.000 1.037 367 D CB 0.462 41.246 40.800 -0.027 0.000 1.101 367 D HN 0.492 nan 8.370 nan 0.000 0.551 368 R N -1.135 119.306 120.500 -0.100 0.000 2.285 368 R HA 0.036 4.377 4.340 0.002 0.000 0.213 368 R C 0.491 176.538 176.300 -0.422 0.000 1.068 368 R CA 0.569 56.534 56.100 -0.225 0.000 1.004 368 R CB -0.296 29.889 30.300 -0.191 0.000 0.873 368 R HN 0.382 nan 8.270 nan 0.000 0.467 369 N N -0.003 118.507 118.700 -0.317 0.000 2.214 369 N HA 0.040 4.781 4.740 0.002 0.000 0.214 369 N C -0.626 174.713 175.510 -0.286 0.000 1.132 369 N CA 0.135 52.948 53.050 -0.396 0.000 0.856 369 N CB 0.577 38.950 38.487 -0.191 0.000 1.020 369 N HN -0.007 nan 8.380 nan 0.000 0.509 370 F N -0.926 118.970 119.950 -0.090 0.000 3.018 370 F HA -0.220 4.308 4.527 0.002 0.000 0.287 370 F C 0.132 175.906 175.800 -0.045 0.000 0.813 370 F CA 0.136 58.063 58.000 -0.122 0.000 1.209 370 F CB -2.295 36.593 39.000 -0.187 0.000 1.321 370 F HN 0.044 nan 8.300 nan 0.000 0.477 371 M N 1.698 121.397 119.600 0.166 0.000 2.423 371 M HA 0.400 4.881 4.480 0.002 0.000 0.335 371 M C -1.990 174.352 176.300 0.071 0.000 1.177 371 M CA -2.349 53.022 55.300 0.117 0.000 1.038 371 M CB 1.022 33.654 32.600 0.052 0.000 1.641 371 M HN -0.247 nan 8.290 nan 0.000 0.455 372 P HA 0.128 nan 4.420 nan 0.000 0.267 372 P C -0.801 176.349 177.300 -0.249 0.000 1.205 372 P CA 0.196 62.926 63.100 -0.617 0.000 0.765 372 P CB 0.689 31.772 31.700 -1.028 0.000 0.828 373 K N 4.184 124.399 120.400 -0.309 0.000 2.177 373 K HA 0.307 4.628 4.320 0.002 0.000 0.238 373 K C -1.593 175.027 176.600 0.034 0.000 1.015 373 K CA -1.913 54.319 56.287 -0.092 0.000 0.922 373 K CB -0.073 32.350 32.500 -0.128 0.000 1.127 373 K HN 0.127 nan 8.250 nan 0.000 0.469 374 P HA -0.220 nan 4.420 nan 0.000 0.216 374 P C 0.734 178.094 177.300 0.099 0.000 1.150 374 P CA 1.430 64.627 63.100 0.162 0.000 0.843 374 P CB 0.102 31.854 31.700 0.087 0.000 0.787 375 A N -1.371 121.454 122.820 0.009 0.000 1.972 375 A HA -0.209 4.112 4.320 0.002 0.000 0.219 375 A C 2.062 179.519 177.584 -0.211 0.000 1.169 375 A CA 1.301 53.311 52.037 -0.045 0.000 0.635 375 A CB -1.782 17.190 19.000 -0.047 0.000 0.810 375 A HN 0.180 nan 8.150 nan 0.000 0.446 376 F N -0.802 118.862 119.950 -0.477 0.000 2.075 376 F HA -0.158 4.370 4.527 0.003 0.000 0.297 376 F C 1.970 177.453 175.800 -0.528 0.000 1.113 376 F CA 1.775 59.349 58.000 -0.709 0.000 1.218 376 F CB -0.540 37.793 39.000 -1.111 0.000 0.984 376 F HN 0.375 nan 8.300 nan 0.000 0.472 377 W N 0.386 121.603 121.300 -0.139 0.000 2.363 377 W HA -0.069 4.592 4.660 0.001 0.000 0.296 377 W C 2.599 178.995 176.519 -0.204 0.000 1.212 377 W CA 1.204 58.443 57.345 -0.178 0.000 1.260 377 W CB -0.879 28.575 29.460 -0.011 0.000 1.131 377 W HN 0.115 nan 8.180 nan 0.000 0.530 378 A N 0.790 123.640 122.820 0.050 0.000 2.019 378 A HA -0.162 4.159 4.320 0.002 0.000 0.219 378 A C 1.870 179.430 177.584 -0.040 0.000 1.164 378 A CA 1.842 53.896 52.037 0.028 0.000 0.644 378 A CB -1.055 17.983 19.000 0.064 0.000 0.805 378 A HN 0.514 nan 8.150 nan 0.000 0.449 379 I N -2.789 117.678 120.570 -0.171 0.000 3.708 379 I HA 0.096 4.267 4.170 0.002 0.000 0.302 379 I C 1.744 177.688 176.117 -0.289 0.000 1.255 379 I CA 0.950 62.144 61.300 -0.177 0.000 1.362 379 I CB 0.188 38.014 38.000 -0.291 0.000 1.100 379 I HN 0.067 nan 8.210 nan 0.000 0.434 380 V N -1.944 117.703 119.914 -0.446 0.000 3.174 380 V HA 0.216 4.338 4.120 0.002 0.000 0.254 380 V C 0.432 176.378 176.094 -0.247 0.000 1.120 380 V CA 0.997 63.011 62.300 -0.476 0.000 1.114 380 V CB -0.317 31.050 31.823 -0.759 0.000 0.756 380 V HN 0.407 nan 8.190 nan 0.000 0.467 381 D N 1.248 121.576 120.400 -0.120 0.000 2.978 381 D HA 0.336 4.977 4.640 0.002 0.000 0.268 381 D C -2.526 173.777 176.300 0.006 0.000 1.252 381 D CA -1.111 52.882 54.000 -0.013 0.000 0.771 381 D CB 1.329 42.192 40.800 0.105 0.000 1.361 381 D HN 0.388 nan 8.370 nan 0.000 0.558 382 P HA 0.000 nan 4.420 nan 0.000 0.216 382 P CA 0.000 63.103 63.100 0.005 0.000 0.800 382 P CB 0.000 31.703 31.700 0.005 0.000 0.726