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 3hzn_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXDIVSVAL QRYSTKAFDP SKKLTAEEAD KIKTLLQYSP SSTNSQPWHF DATA SEQUENCE IVASTEEGKA RVAKSAAGNY TFNERKXLDA SHVVVFCAKT AXDDAWLERV DATA SEQUENCE VDQEDADGRF ATPEAKAAND KGRRFFADXH RVSLKDDHQW XAKQVYLNVG DATA SEQUENCE NFLLGVAAXG LDAVPIEGFD AEVLDAEFGL KEKGYTSLVV VPVGHHSVED DATA SEQUENCE FNAGLPKSRL PLETTLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.018 0.000 1.280 -1 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 3 I N 0.123 120.693 120.570 -0.001 0.000 2.676 3 I HA -0.043 4.127 4.170 -0.000 0.000 0.259 3 I C 1.661 177.779 176.117 0.002 0.000 1.194 3 I CA 1.098 62.397 61.300 -0.002 0.000 1.473 3 I CB 0.290 38.289 38.000 -0.002 0.000 1.096 3 I HN 0.158 nan 8.210 nan 0.000 0.443 4 V N -0.443 119.474 119.914 0.004 0.000 2.379 4 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 4 V C 2.549 178.647 176.094 0.007 0.000 1.044 4 V CA 1.914 64.218 62.300 0.006 0.000 1.036 4 V CB -0.756 31.072 31.823 0.007 0.000 0.664 4 V HN 0.399 nan 8.190 nan 0.000 0.453 5 S N -0.033 115.670 115.700 0.005 0.000 2.370 5 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 5 S C 2.026 176.631 174.600 0.009 0.000 1.033 5 S CA 1.596 59.800 58.200 0.006 0.000 1.011 5 S CB -0.249 62.953 63.200 0.005 0.000 0.852 5 S HN 0.386 nan 8.310 nan 0.000 0.457 6 V N 1.819 121.736 119.914 0.006 0.000 2.343 6 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 6 V C 2.605 178.706 176.094 0.011 0.000 1.051 6 V CA 1.720 64.024 62.300 0.007 0.000 1.036 6 V CB -1.175 30.646 31.823 -0.003 0.000 0.654 6 V HN 0.552 nan 8.190 nan 0.000 0.451 7 A N -0.524 122.301 122.820 0.009 0.000 1.972 7 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 7 A C 2.144 179.740 177.584 0.021 0.000 1.169 7 A CA 1.695 53.740 52.037 0.013 0.000 0.635 7 A CB -0.448 18.559 19.000 0.012 0.000 0.810 7 A HN 0.537 nan 8.150 nan 0.000 0.446 8 L N -1.017 120.217 121.223 0.019 0.000 2.446 8 L HA -0.056 4.284 4.340 -0.000 0.000 0.219 8 L C 2.578 179.462 176.870 0.023 0.000 1.116 8 L CA 0.351 55.202 54.840 0.019 0.000 0.844 8 L CB -0.195 41.870 42.059 0.011 0.000 0.970 8 L HN 0.365 nan 8.230 nan 0.000 0.457 9 Q N 0.761 120.578 119.800 0.029 0.000 2.123 9 Q HA -0.016 4.324 4.340 -0.000 0.000 0.196 9 Q C 0.838 176.889 176.000 0.085 0.000 0.958 9 Q CA 0.352 56.178 55.803 0.038 0.000 0.841 9 Q CB -0.019 28.741 28.738 0.036 0.000 0.915 9 Q HN 0.551 nan 8.270 nan 0.000 0.455 10 R N 0.385 120.937 120.500 0.087 0.000 2.811 10 R HA 0.155 4.495 4.340 -0.000 0.000 0.265 10 R C -0.176 176.247 176.300 0.205 0.000 1.026 10 R CA 0.122 56.295 56.100 0.122 0.000 1.142 10 R CB 0.030 30.353 30.300 0.038 0.000 1.027 10 R HN 0.065 nan 8.270 nan 0.000 0.465 11 Y N -2.871 117.408 120.300 -0.035 0.000 2.725 11 Y HA 0.429 4.979 4.550 -0.001 0.000 0.333 11 Y C -1.470 174.411 175.900 -0.032 0.000 1.242 11 Y CA -1.385 56.693 58.100 -0.037 0.000 1.059 11 Y CB 1.092 39.516 38.460 -0.060 0.000 1.306 11 Y HN 0.563 nan 8.280 nan 0.000 0.454 12 S N 1.904 117.452 115.700 -0.254 0.000 2.411 12 S HA 0.239 4.708 4.470 -0.000 0.000 0.304 12 S C -0.510 173.765 174.600 -0.542 0.000 1.098 12 S CA -0.519 57.494 58.200 -0.310 0.000 1.068 12 S CB 0.060 63.223 63.200 -0.062 0.000 1.032 12 S HN 0.588 nan 8.310 nan 0.000 0.511 13 T N 4.701 118.789 114.554 -0.778 0.000 2.902 13 T HA 0.069 4.418 4.350 -0.000 0.000 0.301 13 T C 1.244 175.759 174.700 -0.307 0.000 1.012 13 T CA -0.185 61.467 62.100 -0.748 0.000 1.151 13 T CB 0.430 68.764 68.868 -0.891 0.000 0.946 13 T HN 0.393 nan 8.240 nan 0.000 0.542 14 K N 0.943 121.261 120.400 -0.136 0.000 2.334 14 K HA 0.394 4.714 4.320 -0.000 0.000 0.195 14 K C 0.602 177.188 176.600 -0.022 0.000 1.045 14 K CA 0.192 56.470 56.287 -0.015 0.000 1.004 14 K CB 0.677 33.210 32.500 0.055 0.000 0.837 14 K HN 0.679 nan 8.250 nan 0.000 0.510 15 A N 0.650 123.391 122.820 -0.131 0.000 2.547 15 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 15 A C -1.499 175.962 177.584 -0.205 0.000 1.056 15 A CA -0.692 51.314 52.037 -0.052 0.000 0.688 15 A CB 0.804 19.811 19.000 0.012 0.000 1.282 15 A HN 0.017 nan 8.150 nan 0.000 0.400 16 F N 0.861 120.854 119.950 0.073 0.000 2.492 16 F HA 0.421 4.948 4.527 -0.001 0.000 0.327 16 F C 0.384 176.215 175.800 0.052 0.000 1.079 16 F CA -0.289 57.754 58.000 0.072 0.000 0.967 16 F CB 1.726 40.754 39.000 0.047 0.000 1.169 16 F HN 0.591 nan 8.300 nan 0.000 0.472 17 D N 4.486 125.016 120.400 0.215 0.000 2.338 17 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 17 D C -1.729 174.656 176.300 0.141 0.000 1.237 17 D CA -2.236 51.840 54.000 0.126 0.000 0.883 17 D CB 1.242 42.078 40.800 0.060 0.000 1.087 17 D HN 0.145 nan 8.370 nan 0.000 0.485 18 P HA -0.040 nan 4.420 nan 0.000 0.242 18 P C 0.652 177.985 177.300 0.054 0.000 1.197 18 P CA 0.398 63.544 63.100 0.076 0.000 0.765 18 P CB 0.143 31.876 31.700 0.055 0.000 0.936 19 S N -1.958 113.774 115.700 0.053 0.000 2.539 19 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 19 S C 0.597 175.225 174.600 0.045 0.000 0.987 19 S CA -0.393 57.829 58.200 0.037 0.000 0.929 19 S CB -0.264 62.948 63.200 0.020 0.000 0.832 19 S HN -0.021 nan 8.310 nan 0.000 0.492 20 K N 2.049 122.497 120.400 0.080 0.000 2.339 20 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 20 K C -0.839 175.865 176.600 0.173 0.000 0.986 20 K CA -0.638 55.715 56.287 0.110 0.000 0.866 20 K CB 1.101 33.673 32.500 0.121 0.000 1.103 20 K HN 0.055 nan 8.250 nan 0.000 0.441 21 K N 2.381 122.867 120.400 0.143 0.000 2.208 21 K HA 0.376 4.696 4.320 -0.000 0.000 0.247 21 K C -0.137 176.555 176.600 0.154 0.000 0.953 21 K CA -1.219 55.156 56.287 0.147 0.000 0.837 21 K CB 1.426 33.989 32.500 0.106 0.000 1.131 21 K HN 0.253 nan 8.250 nan 0.000 0.431 22 L N 1.667 122.965 121.223 0.124 0.000 2.485 22 L HA 0.040 4.380 4.340 -0.000 0.000 0.275 22 L C 1.161 178.046 176.870 0.025 0.000 1.207 22 L CA 0.574 55.422 54.840 0.013 0.000 0.855 22 L CB 0.006 41.927 42.059 -0.230 0.000 1.114 22 L HN 0.780 nan 8.230 nan 0.000 0.485 23 T N -0.147 114.413 114.554 0.010 0.000 2.802 23 T HA 0.286 4.636 4.350 -0.000 0.000 0.305 23 T C 1.329 176.019 174.700 -0.017 0.000 1.053 23 T CA -0.192 61.911 62.100 0.005 0.000 1.058 23 T CB 0.615 69.483 68.868 -0.000 0.000 0.988 23 T HN 0.656 nan 8.240 nan 0.000 0.539 24 A N 0.186 123.004 122.820 -0.003 0.000 1.978 24 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 24 A C 2.334 179.900 177.584 -0.030 0.000 1.170 24 A CA 1.838 53.871 52.037 -0.007 0.000 0.636 24 A CB -1.015 17.987 19.000 0.002 0.000 0.810 24 A HN 1.024 nan 8.150 nan 0.000 0.448 25 E N -0.105 120.076 120.200 -0.031 0.000 2.028 25 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 25 E C 1.920 178.483 176.600 -0.061 0.000 0.988 25 E CA 1.352 57.729 56.400 -0.039 0.000 0.799 25 E CB -0.179 29.502 29.700 -0.031 0.000 0.755 25 E HN 0.748 nan 8.360 nan 0.000 0.447 26 E N 0.215 120.373 120.200 -0.071 0.000 2.130 26 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 26 E C 1.995 178.501 176.600 -0.156 0.000 0.998 26 E CA 1.028 57.366 56.400 -0.104 0.000 0.806 26 E CB -0.176 29.465 29.700 -0.099 0.000 0.738 26 E HN 0.323 nan 8.360 nan 0.000 0.459 27 A N 1.525 124.237 122.820 -0.181 0.000 1.972 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 27 A C 1.717 179.224 177.584 -0.127 0.000 1.169 27 A CA 1.662 53.558 52.037 -0.235 0.000 0.635 27 A CB -0.245 18.649 19.000 -0.175 0.000 0.810 27 A HN 0.107 nan 8.150 nan 0.000 0.446 28 D N -0.015 120.336 120.400 -0.083 0.000 2.097 28 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 28 D C 1.864 178.126 176.300 -0.064 0.000 0.984 28 D CA 1.044 55.009 54.000 -0.059 0.000 0.826 28 D CB -0.216 40.559 40.800 -0.043 0.000 0.973 28 D HN 0.299 nan 8.370 nan 0.000 0.460 29 K N 1.066 121.422 120.400 -0.074 0.000 2.074 29 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 29 K C 2.402 178.963 176.600 -0.065 0.000 1.048 29 K CA 0.838 57.080 56.287 -0.074 0.000 0.926 29 K CB -0.637 31.811 32.500 -0.087 0.000 0.713 29 K HN 0.418 nan 8.250 nan 0.000 0.444 30 I N -1.368 119.158 120.570 -0.072 0.000 2.546 30 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 30 I C 1.832 177.955 176.117 0.009 0.000 1.163 30 I CA 1.201 62.506 61.300 0.008 0.000 1.457 30 I CB -0.184 37.833 38.000 0.028 0.000 1.092 30 I HN -0.049 nan 8.210 nan 0.000 0.434 31 K N 1.029 121.382 120.400 -0.078 0.000 2.155 31 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 31 K C 2.050 178.587 176.600 -0.105 0.000 1.052 31 K CA 1.784 57.983 56.287 -0.147 0.000 0.948 31 K CB -0.241 32.193 32.500 -0.111 0.000 0.728 31 K HN 0.354 nan 8.250 nan 0.000 0.448 32 T N 2.086 116.625 114.554 -0.025 0.000 2.821 32 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 32 T C 1.836 176.586 174.700 0.085 0.000 1.046 32 T CA 0.876 63.013 62.100 0.062 0.000 1.139 32 T CB -0.128 68.737 68.868 -0.005 0.000 0.871 32 T HN 0.102 nan 8.240 nan 0.000 0.454 33 L N 0.387 121.624 121.223 0.025 0.000 2.012 33 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 33 L C 2.465 179.329 176.870 -0.010 0.000 1.073 33 L CA 1.267 56.142 54.840 0.059 0.000 0.748 33 L CB -0.566 41.554 42.059 0.103 0.000 0.891 33 L HN 0.277 nan 8.230 nan 0.000 0.431 34 L N -0.784 120.303 121.223 -0.226 0.000 2.046 34 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 34 L C 2.691 179.210 176.870 -0.585 0.000 1.077 34 L CA 1.389 55.778 54.840 -0.752 0.000 0.747 34 L CB -0.536 40.619 42.059 -1.507 0.000 0.896 34 L HN 0.376 nan 8.230 nan 0.000 0.432 35 Q N -0.497 119.143 119.800 -0.265 0.000 2.119 35 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 35 Q C 1.546 177.534 176.000 -0.020 0.000 0.972 35 Q CA 1.691 57.463 55.803 -0.053 0.000 0.847 35 Q CB 0.014 28.757 28.738 0.010 0.000 0.903 35 Q HN 0.507 nan 8.270 nan 0.000 0.433 36 Y N 0.252 120.568 120.300 0.027 0.000 2.468 36 Y HA 0.228 4.777 4.550 -0.001 0.000 0.268 36 Y C 0.588 176.551 175.900 0.105 0.000 1.177 36 Y CA -0.193 57.954 58.100 0.077 0.000 1.265 36 Y CB 0.785 39.265 38.460 0.033 0.000 1.103 36 Y HN -0.002 nan 8.280 nan 0.000 0.522 37 S N 2.119 117.926 115.700 0.178 0.000 2.558 37 S HA 0.107 4.577 4.470 -0.000 0.000 0.288 37 S C -2.310 172.489 174.600 0.332 0.000 1.318 37 S CA -1.284 57.026 58.200 0.184 0.000 1.056 37 S CB 0.422 63.631 63.200 0.016 0.000 0.853 37 S HN 0.036 nan 8.310 nan 0.000 0.505 38 P HA 0.342 nan 4.420 nan 0.000 0.274 38 P C -1.107 176.393 177.300 0.333 0.000 1.246 38 P CA -0.444 62.808 63.100 0.253 0.000 0.795 38 P CB 0.851 32.653 31.700 0.169 0.000 1.006 39 S N -1.393 114.420 115.700 0.188 0.000 2.570 39 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 39 S C -0.523 174.087 174.600 0.016 0.000 1.149 39 S CA -0.889 57.356 58.200 0.074 0.000 0.837 39 S CB 0.867 63.952 63.200 -0.191 0.000 1.124 39 S HN 0.344 nan 8.310 nan 0.000 0.465 40 S N 2.105 117.813 115.700 0.013 0.000 2.596 40 S HA 0.293 4.763 4.470 -0.000 0.000 0.298 40 S C 1.314 175.956 174.600 0.070 0.000 1.255 40 S CA 1.171 59.433 58.200 0.102 0.000 1.083 40 S CB -1.205 62.194 63.200 0.331 0.000 0.837 40 S HN 2.429 nan 8.310 nan 0.000 0.499 41 T N 2.116 116.683 114.554 0.021 0.000 4.386 41 T HA -0.328 4.022 4.350 -0.000 0.000 0.320 41 T C 0.339 175.048 174.700 0.015 0.000 0.916 41 T CA 1.599 63.705 62.100 0.010 0.000 2.028 41 T CB -2.718 66.182 68.868 0.054 0.000 1.935 41 T HN 1.291 nan 8.240 nan 0.000 0.894 42 N N -0.341 118.354 118.700 -0.009 0.000 2.725 42 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 42 N C 1.013 176.465 175.510 -0.096 0.000 1.103 42 N CA 1.935 54.961 53.050 -0.040 0.000 0.707 42 N CB -1.443 37.036 38.487 -0.014 0.000 1.043 42 N HN 1.248 nan 8.380 nan 0.000 0.553 43 S N -0.983 114.643 115.700 -0.124 0.000 2.489 43 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 43 S C 0.636 175.120 174.600 -0.194 0.000 0.995 43 S CA 0.870 59.011 58.200 -0.098 0.000 0.934 43 S CB -0.125 63.029 63.200 -0.077 0.000 0.771 43 S HN 0.484 nan 8.310 nan 0.000 0.522 44 Q N 1.395 120.847 119.800 -0.580 0.000 2.431 44 Q HA -0.101 4.238 4.340 -0.000 0.000 0.344 44 Q C -2.293 173.110 176.000 -0.994 0.000 1.384 44 Q CA 0.465 55.527 55.803 -1.235 0.000 0.984 44 Q CB -1.509 26.919 28.738 -0.517 0.000 1.204 44 Q HN 0.570 nan 8.270 nan 0.000 0.392 45 P HA 0.040 nan 4.420 nan 0.000 0.220 45 P C -0.967 176.154 177.300 -0.299 0.000 1.778 45 P CA 0.360 63.147 63.100 -0.521 0.000 0.912 45 P CB -0.704 30.701 31.700 -0.491 0.000 1.861 46 W N -0.715 120.525 121.300 -0.101 0.000 3.042 46 W HA 0.695 5.355 4.660 0.000 0.000 0.342 46 W C -1.757 174.508 176.519 -0.423 0.000 1.240 46 W CA -1.463 55.741 57.345 -0.234 0.000 1.166 46 W CB 0.219 29.503 29.460 -0.295 0.000 1.469 46 W HN -0.010 nan 8.180 nan 0.000 0.579 47 H N -0.145 118.599 119.070 -0.544 0.000 2.974 47 H HA 0.677 5.233 4.556 -0.000 0.000 0.366 47 H C -1.811 172.851 175.328 -1.109 0.000 1.155 47 H CA -1.090 54.414 56.048 -0.906 0.000 1.186 47 H CB 1.582 30.648 29.762 -1.160 0.000 1.799 47 H HN 0.296 nan 8.280 nan 0.000 0.541 48 F N 3.864 123.409 119.950 -0.675 0.000 2.520 48 F HA 0.479 5.005 4.527 -0.000 0.000 0.322 48 F C -0.409 175.083 175.800 -0.514 0.000 1.103 48 F CA -0.881 56.742 58.000 -0.628 0.000 0.926 48 F CB 1.282 39.819 39.000 -0.771 0.000 1.154 48 F HN 0.250 nan 8.300 nan 0.000 0.453 49 I N 3.252 123.645 120.570 -0.294 0.000 2.339 49 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 49 I C -0.882 175.058 176.117 -0.295 0.000 0.994 49 I CA -0.899 60.215 61.300 -0.310 0.000 1.191 49 I CB 1.589 39.279 38.000 -0.517 0.000 1.343 49 I HN 0.274 nan 8.210 nan 0.000 0.458 50 V N 6.301 126.086 119.914 -0.216 0.000 2.311 50 V HA 0.502 4.622 4.120 -0.000 0.000 0.275 50 V C 0.414 176.429 176.094 -0.132 0.000 1.022 50 V CA -0.546 61.650 62.300 -0.172 0.000 0.830 50 V CB 1.255 33.005 31.823 -0.122 0.000 1.012 50 V HN 0.817 nan 8.190 nan 0.000 0.452 51 A N 3.782 126.512 122.820 -0.150 0.000 2.274 51 A HA 0.667 4.987 4.320 -0.000 0.000 0.309 51 A C 0.820 178.271 177.584 -0.222 0.000 1.226 51 A CA 0.181 52.136 52.037 -0.136 0.000 0.853 51 A CB 0.858 19.794 19.000 -0.107 0.000 1.146 51 A HN 1.052 nan 8.150 nan 0.000 0.518 52 S N 0.564 116.106 115.700 -0.263 0.000 2.728 52 S HA 0.140 4.610 4.470 -0.000 0.000 0.257 52 S C 0.648 175.082 174.600 -0.277 0.000 1.060 52 S CA 0.537 58.452 58.200 -0.474 0.000 1.126 52 S CB -0.464 62.291 63.200 -0.741 0.000 1.099 52 S HN 1.089 nan 8.310 nan 0.000 0.617 53 T N 0.162 114.621 114.554 -0.158 0.000 2.934 53 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 53 T C 0.747 175.399 174.700 -0.079 0.000 1.005 53 T CA -0.612 61.429 62.100 -0.099 0.000 1.041 53 T CB 1.328 70.160 68.868 -0.061 0.000 1.042 53 T HN -0.095 nan 8.240 nan 0.000 0.505 54 E N 1.313 121.478 120.200 -0.059 0.000 2.085 54 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 54 E C 1.832 178.411 176.600 -0.036 0.000 0.994 54 E CA 1.466 57.839 56.400 -0.046 0.000 0.801 54 E CB -0.203 29.477 29.700 -0.033 0.000 0.743 54 E HN 0.783 nan 8.360 nan 0.000 0.453 55 E N 0.233 120.414 120.200 -0.031 0.000 2.077 55 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 55 E C 2.148 178.738 176.600 -0.016 0.000 0.989 55 E CA 1.222 57.607 56.400 -0.025 0.000 0.800 55 E CB -0.722 28.963 29.700 -0.025 0.000 0.746 55 E HN 0.366 nan 8.360 nan 0.000 0.452 56 G N 1.041 109.834 108.800 -0.012 0.000 2.404 56 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 56 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 56 G C 1.391 176.310 174.900 0.031 0.000 1.174 56 G CA 0.713 45.828 45.100 0.026 0.000 0.780 56 G HN 0.158 nan 8.290 nan 0.000 0.537 57 K N 0.566 120.951 120.400 -0.025 0.000 2.097 57 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 57 K C 2.891 179.484 176.600 -0.012 0.000 1.049 57 K CA 0.915 57.178 56.287 -0.039 0.000 0.933 57 K CB -0.174 32.280 32.500 -0.076 0.000 0.717 57 K HN 0.275 nan 8.250 nan 0.000 0.442 58 A N 1.648 124.462 122.820 -0.010 0.000 1.930 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 58 A C 2.020 179.607 177.584 0.005 0.000 1.175 58 A CA 1.096 53.129 52.037 -0.007 0.000 0.627 58 A CB -0.308 18.682 19.000 -0.015 0.000 0.815 58 A HN 0.210 nan 8.150 nan 0.000 0.443 59 R N -0.637 119.873 120.500 0.016 0.000 2.073 59 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 59 R C 2.006 178.383 176.300 0.128 0.000 1.134 59 R CA 1.561 57.666 56.100 0.009 0.000 0.952 59 R CB -0.652 29.604 30.300 -0.074 0.000 0.850 59 R HN 0.384 nan 8.270 nan 0.000 0.433 60 V N 1.130 121.158 119.914 0.190 0.000 2.427 60 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 60 V C 2.408 178.526 176.094 0.041 0.000 1.051 60 V CA 1.871 64.252 62.300 0.135 0.000 1.048 60 V CB -0.669 31.148 31.823 -0.010 0.000 0.666 60 V HN 0.409 nan 8.190 nan 0.000 0.456 61 A N -0.493 122.338 122.820 0.018 0.000 2.070 61 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 61 A C 2.220 179.822 177.584 0.029 0.000 1.159 61 A CA 1.579 53.619 52.037 0.005 0.000 0.656 61 A CB -0.469 18.529 19.000 -0.004 0.000 0.800 61 A HN 0.546 nan 8.150 nan 0.000 0.453 62 K N 0.536 120.960 120.400 0.040 0.000 2.173 62 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 62 K C 2.122 178.770 176.600 0.080 0.000 1.046 62 K CA 1.649 57.964 56.287 0.046 0.000 0.929 62 K CB -0.234 32.287 32.500 0.035 0.000 0.720 62 K HN 0.707 nan 8.250 nan 0.000 0.453 63 S N -0.068 115.696 115.700 0.107 0.000 2.515 63 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 63 S C 1.554 176.269 174.600 0.192 0.000 0.987 63 S CA 0.684 58.991 58.200 0.178 0.000 0.936 63 S CB 0.209 63.554 63.200 0.241 0.000 0.766 63 S HN 0.254 nan 8.310 nan 0.000 0.528 64 A N -0.046 122.845 122.820 0.118 0.000 2.500 64 A HA 0.844 5.163 4.320 -0.000 0.000 0.267 64 A C 1.677 179.300 177.584 0.065 0.000 1.290 64 A CA 0.213 52.309 52.037 0.098 0.000 0.928 64 A CB -0.358 18.655 19.000 0.023 0.000 1.066 64 A HN 0.636 nan 8.150 nan 0.000 0.516 65 A N -0.938 121.926 122.820 0.073 0.000 2.095 65 A HA 0.475 4.795 4.320 -0.000 0.000 0.212 65 A C 1.726 179.322 177.584 0.021 0.000 1.162 65 A CA 1.230 53.289 52.037 0.037 0.000 0.753 65 A CB -0.252 18.769 19.000 0.035 0.000 0.840 65 A HN 0.557 nan 8.150 nan 0.000 0.468 66 G N -0.082 108.733 108.800 0.025 0.000 2.593 66 G HA2 0.044 4.003 3.960 -0.000 0.000 0.212 66 G HA3 0.044 4.003 3.960 -0.000 0.000 0.212 66 G C 0.961 175.804 174.900 -0.095 0.000 1.934 66 G CA 0.565 45.652 45.100 -0.021 0.000 0.861 66 G HN 0.379 nan 8.290 nan 0.000 0.629 67 N N -0.755 117.799 118.700 -0.243 0.000 2.461 67 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 67 N C 0.130 175.305 175.510 -0.559 0.000 1.134 67 N CA 0.146 52.942 53.050 -0.424 0.000 0.878 67 N CB 0.043 38.158 38.487 -0.619 0.000 0.972 67 N HN 0.365 nan 8.380 nan 0.000 0.456 68 Y N -1.187 119.017 120.300 -0.161 0.000 2.716 68 Y HA 0.214 4.763 4.550 -0.001 0.000 0.260 68 Y C 1.684 177.223 175.900 -0.601 0.000 1.141 68 Y CA -0.303 57.462 58.100 -0.558 0.000 1.168 68 Y CB -0.417 37.824 38.460 -0.365 0.000 1.189 68 Y HN 0.023 nan 8.280 nan 0.000 0.549 69 T N -2.719 111.717 114.554 -0.198 0.000 2.946 69 T HA -0.254 4.096 4.350 -0.000 0.000 0.271 69 T C 1.566 176.235 174.700 -0.051 0.000 1.104 69 T CA 1.354 63.406 62.100 -0.080 0.000 1.114 69 T CB -0.972 67.901 68.868 0.008 0.000 0.867 69 T HN 0.447 nan 8.240 nan 0.000 0.513 70 F N 1.667 121.685 119.950 0.114 0.000 2.546 70 F HA 0.276 4.803 4.527 -0.000 0.000 0.298 70 F C 1.429 177.300 175.800 0.118 0.000 1.120 70 F CA -0.035 58.027 58.000 0.104 0.000 1.456 70 F CB -1.240 37.819 39.000 0.098 0.000 1.088 70 F HN 0.170 nan 8.300 nan 0.000 0.572 71 N N -0.067 118.539 118.700 -0.156 0.000 2.205 71 N HA -0.021 4.719 4.740 -0.000 0.000 0.201 71 N C 1.594 177.111 175.510 0.013 0.000 1.128 71 N CA 0.086 53.135 53.050 -0.002 0.000 0.867 71 N CB 0.037 38.488 38.487 -0.060 0.000 0.996 71 N HN 0.407 nan 8.380 nan 0.000 0.503 72 E N 1.765 121.964 120.200 -0.002 0.000 2.077 72 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 72 E C 1.716 178.337 176.600 0.035 0.000 0.989 72 E CA 0.956 57.363 56.400 0.012 0.000 0.800 72 E CB 0.251 29.958 29.700 0.012 0.000 0.746 72 E HN 0.235 nan 8.360 nan 0.000 0.452 73 R N 1.041 121.580 120.500 0.065 0.000 2.096 73 R HA -0.052 4.287 4.340 -0.000 0.000 0.235 73 R C 1.095 177.462 176.300 0.113 0.000 1.127 73 R CA 0.806 56.955 56.100 0.082 0.000 0.968 73 R CB -0.268 30.090 30.300 0.097 0.000 0.861 73 R HN 0.139 nan 8.270 nan 0.000 0.440 77 D N 1.749 122.145 120.400 -0.006 0.000 2.305 77 D HA 0.204 4.844 4.640 -0.000 0.000 0.206 77 D C 1.035 177.321 176.300 -0.023 0.000 0.974 77 D CA 0.752 54.772 54.000 0.032 0.000 0.871 77 D CB 0.281 41.159 40.800 0.129 0.000 0.947 77 D HN 0.294 nan 8.370 nan 0.000 0.516 78 A N 0.445 123.114 122.820 -0.252 0.000 2.406 78 A HA 0.204 4.524 4.320 -0.000 0.000 0.243 78 A C 1.660 179.104 177.584 -0.234 0.000 1.082 78 A CA 0.138 51.857 52.037 -0.530 0.000 0.786 78 A CB 0.743 19.045 19.000 -1.163 0.000 1.029 78 A HN 0.050 nan 8.150 nan 0.000 0.495 79 S N -0.116 115.507 115.700 -0.128 0.000 2.345 79 S HA -0.057 4.412 4.470 -0.000 0.000 0.220 79 S C 0.436 174.999 174.600 -0.062 0.000 1.031 79 S CA 1.372 59.580 58.200 0.013 0.000 0.996 79 S CB -0.365 62.949 63.200 0.190 0.000 0.882 79 S HN 0.782 nan 8.310 nan 0.000 0.445 80 H N -0.662 118.314 119.070 -0.156 0.000 2.689 80 H HA 0.572 5.127 4.556 -0.000 0.000 0.346 80 H C -1.299 173.930 175.328 -0.165 0.000 1.037 80 H CA -0.530 55.439 56.048 -0.132 0.000 1.234 80 H CB 1.743 31.451 29.762 -0.091 0.000 1.572 80 H HN 0.018 nan 8.280 nan 0.000 0.524 81 V N 4.634 124.486 119.914 -0.104 0.000 2.357 81 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 81 V C -0.299 175.700 176.094 -0.159 0.000 1.018 81 V CA -0.737 61.478 62.300 -0.141 0.000 0.841 81 V CB 1.574 33.293 31.823 -0.173 0.000 0.991 81 V HN 0.500 nan 8.190 nan 0.000 0.437 82 V N 6.002 125.818 119.914 -0.164 0.000 2.394 82 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 82 V C -0.036 175.878 176.094 -0.300 0.000 1.031 82 V CA -0.553 61.564 62.300 -0.305 0.000 0.881 82 V CB 1.908 33.443 31.823 -0.481 0.000 0.982 82 V HN 0.609 nan 8.190 nan 0.000 0.451 83 V N 5.748 125.444 119.914 -0.365 0.000 2.370 83 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 83 V C -0.347 175.567 176.094 -0.300 0.000 1.029 83 V CA -0.418 61.701 62.300 -0.302 0.000 0.870 83 V CB 1.021 32.623 31.823 -0.368 0.000 0.984 83 V HN 0.635 nan 8.190 nan 0.000 0.451 84 F N 3.405 123.237 119.950 -0.197 0.000 2.411 84 F HA 0.520 5.047 4.527 -0.000 0.000 0.350 84 F C 0.502 176.235 175.800 -0.111 0.000 1.114 84 F CA -0.193 57.727 58.000 -0.134 0.000 1.135 84 F CB 1.019 39.926 39.000 -0.156 0.000 1.120 84 F HN 0.411 nan 8.300 nan 0.000 0.495 85 C N 2.596 121.891 119.300 -0.010 0.000 2.626 85 C HA 0.839 5.299 4.460 -0.000 0.000 0.310 85 C C 0.115 175.166 174.990 0.101 0.000 1.191 85 C CA -1.133 57.907 59.018 0.037 0.000 1.517 85 C CB 0.844 28.565 27.740 -0.032 0.000 2.102 85 C HN 0.938 nan 8.230 nan 0.000 0.479 86 A N 2.372 125.277 122.820 0.142 0.000 2.306 86 A HA 0.591 4.911 4.320 -0.000 0.000 0.314 86 A C -0.116 177.525 177.584 0.096 0.000 1.164 86 A CA -0.410 51.698 52.037 0.118 0.000 0.822 86 A CB 0.353 19.412 19.000 0.097 0.000 1.130 86 A HN 0.893 nan 8.150 nan 0.000 0.496 87 K N 0.645 121.015 120.400 -0.051 0.000 2.485 87 K HA 0.109 4.429 4.320 -0.000 0.000 0.277 87 K C 1.111 177.592 176.600 -0.198 0.000 0.990 87 K CA 0.853 56.940 56.287 -0.333 0.000 0.994 87 K CB 0.448 32.602 32.500 -0.577 0.000 0.906 87 K HN 0.838 nan 8.250 nan 0.000 0.488 88 T N -1.133 113.282 114.554 -0.232 0.000 3.100 88 T HA 0.277 4.627 4.350 -0.000 0.000 0.253 88 T C 0.452 175.166 174.700 0.023 0.000 1.118 88 T CA 0.034 62.130 62.100 -0.007 0.000 1.058 88 T CB 0.240 69.093 68.868 -0.026 0.000 0.953 88 T HN 0.560 nan 8.240 nan 0.000 0.515 92 D N 0.677 121.127 120.400 0.084 0.000 2.149 92 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 92 D C 2.080 178.439 176.300 0.099 0.000 1.001 92 D CA 2.691 56.741 54.000 0.084 0.000 0.849 92 D CB -0.347 40.485 40.800 0.054 0.000 0.939 92 D HN 0.564 nan 8.370 nan 0.000 0.449 93 A N 0.428 123.311 122.820 0.106 0.000 1.883 93 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 93 A C 2.214 179.890 177.584 0.152 0.000 1.186 93 A CA 1.371 53.474 52.037 0.110 0.000 0.624 93 A CB -1.179 17.887 19.000 0.110 0.000 0.822 93 A HN 0.462 nan 8.150 nan 0.000 0.444 94 W N 0.560 121.856 121.300 -0.007 0.000 2.354 94 W HA -0.174 4.486 4.660 -0.001 0.000 0.315 94 W C 1.833 178.350 176.519 -0.005 0.000 1.206 94 W CA 1.710 59.048 57.345 -0.012 0.000 1.290 94 W CB -0.381 29.058 29.460 -0.036 0.000 1.152 94 W HN 0.322 nan 8.180 nan 0.000 0.489 95 L N 0.378 121.724 121.223 0.206 0.000 2.081 95 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 95 L C 2.498 179.379 176.870 0.018 0.000 1.080 95 L CA 2.056 56.960 54.840 0.106 0.000 0.754 95 L CB -0.960 41.177 42.059 0.130 0.000 0.893 95 L HN 0.074 nan 8.230 nan 0.000 0.433 96 E N 0.357 120.567 120.200 0.016 0.000 2.107 96 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 96 E C 2.378 178.941 176.600 -0.061 0.000 0.982 96 E CA 0.753 57.147 56.400 -0.009 0.000 0.809 96 E CB 0.040 29.744 29.700 0.007 0.000 0.756 96 E HN 0.308 nan 8.360 nan 0.000 0.459 97 R N 0.275 120.698 120.500 -0.130 0.000 2.096 97 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 97 R C 2.196 178.331 176.300 -0.275 0.000 1.127 97 R CA 1.349 57.311 56.100 -0.231 0.000 0.968 97 R CB -0.105 29.960 30.300 -0.391 0.000 0.861 97 R HN 0.125 nan 8.270 nan 0.000 0.440 98 V N 0.209 119.933 119.914 -0.318 0.000 2.307 98 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 98 V C 2.261 178.305 176.094 -0.084 0.000 1.045 98 V CA 1.734 63.883 62.300 -0.253 0.000 1.024 98 V CB -0.214 31.474 31.823 -0.224 0.000 0.651 98 V HN 0.309 nan 8.190 nan 0.000 0.449 99 V N 0.060 119.968 119.914 -0.011 0.000 2.453 99 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 99 V C 2.141 178.319 176.094 0.139 0.000 1.048 99 V CA 2.252 64.620 62.300 0.113 0.000 1.049 99 V CB -0.425 31.446 31.823 0.080 0.000 0.672 99 V HN 0.577 nan 8.190 nan 0.000 0.457 100 D N -0.422 120.001 120.400 0.039 0.000 2.178 100 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 100 D C 2.068 178.380 176.300 0.020 0.000 0.980 100 D CA 1.570 55.592 54.000 0.036 0.000 0.842 100 D CB -0.152 40.644 40.800 -0.007 0.000 0.948 100 D HN 0.547 nan 8.370 nan 0.000 0.472 101 Q N 0.974 120.755 119.800 -0.031 0.000 2.083 101 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 101 Q C 1.745 177.713 176.000 -0.054 0.000 0.969 101 Q CA 1.315 57.084 55.803 -0.057 0.000 0.838 101 Q CB -0.045 28.627 28.738 -0.110 0.000 0.900 101 Q HN 0.294 nan 8.270 nan 0.000 0.436 102 E N 0.021 120.195 120.200 -0.044 0.000 2.118 102 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 102 E C 1.487 177.935 176.600 -0.253 0.000 0.992 102 E CA 1.199 57.501 56.400 -0.163 0.000 0.804 102 E CB -0.118 29.485 29.700 -0.162 0.000 0.741 102 E HN 0.449 nan 8.360 nan 0.000 0.458 103 D N 0.532 120.944 120.400 0.019 0.000 2.097 103 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 103 D C 1.907 178.222 176.300 0.024 0.000 0.984 103 D CA 1.436 55.521 54.000 0.143 0.000 0.826 103 D CB -0.097 40.886 40.800 0.304 0.000 0.973 103 D HN 0.108 nan 8.370 nan 0.000 0.460 104 A N 0.300 123.126 122.820 0.009 0.000 1.972 104 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 104 A C 1.768 179.335 177.584 -0.029 0.000 1.169 104 A CA 1.638 53.672 52.037 -0.006 0.000 0.635 104 A CB -0.370 18.625 19.000 -0.009 0.000 0.810 104 A HN 0.178 nan 8.150 nan 0.000 0.446 105 D N -1.325 119.037 120.400 -0.062 0.000 2.349 105 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 105 D C 1.259 177.506 176.300 -0.087 0.000 1.029 105 D CA 1.119 55.079 54.000 -0.067 0.000 0.879 105 D CB 0.109 40.865 40.800 -0.073 0.000 0.906 105 D HN 0.612 nan 8.370 nan 0.000 0.528 106 G N 1.481 110.215 108.800 -0.110 0.000 2.130 106 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.216 106 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.216 106 G C 1.014 175.815 174.900 -0.165 0.000 0.999 106 G CA -0.155 44.888 45.100 -0.096 0.000 0.686 106 G HN 0.304 nan 8.290 nan 0.000 0.515 107 R N -1.125 119.157 120.500 -0.363 0.000 2.275 107 R HA 0.236 4.576 4.340 -0.000 0.000 0.199 107 R C -0.085 175.922 176.300 -0.488 0.000 0.989 107 R CA 0.539 56.338 56.100 -0.500 0.000 1.016 107 R CB 0.111 29.970 30.300 -0.735 0.000 0.918 107 R HN 0.334 nan 8.270 nan 0.000 0.473 108 F N -0.566 119.385 119.950 0.002 0.000 2.403 108 F HA 0.365 4.892 4.527 -0.000 0.000 0.355 108 F C 0.896 176.698 175.800 0.002 0.000 1.119 108 F CA -1.529 56.471 58.000 0.002 0.000 1.007 108 F CB 1.398 40.397 39.000 -0.001 0.000 1.194 108 F HN -0.146 nan 8.300 nan 0.000 0.443 109 A N 1.911 124.839 122.820 0.180 0.000 2.014 109 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 109 A C 0.992 178.628 177.584 0.087 0.000 1.163 109 A CA 1.522 53.619 52.037 0.100 0.000 0.652 109 A CB -0.452 18.590 19.000 0.069 0.000 0.808 109 A HN 0.669 nan 8.150 nan 0.000 0.449 110 T N -6.360 108.250 114.554 0.093 0.000 2.864 110 T HA 0.541 4.890 4.350 -0.000 0.000 0.299 110 T C -2.678 172.033 174.700 0.019 0.000 1.166 110 T CA -1.395 60.732 62.100 0.046 0.000 1.007 110 T CB 1.649 70.532 68.868 0.025 0.000 1.219 110 T HN -0.145 nan 8.240 nan 0.000 0.506 111 P HA 0.034 nan 4.420 nan 0.000 0.219 111 P C 1.081 178.329 177.300 -0.086 0.000 1.150 111 P CA 0.856 63.926 63.100 -0.050 0.000 0.814 111 P CB 0.087 31.768 31.700 -0.032 0.000 0.787 112 E N -0.141 120.026 120.200 -0.055 0.000 2.118 112 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 112 E C 2.093 178.637 176.600 -0.095 0.000 0.992 112 E CA 1.565 57.928 56.400 -0.062 0.000 0.804 112 E CB -1.101 28.580 29.700 -0.031 0.000 0.741 112 E HN 0.174 nan 8.360 nan 0.000 0.458 113 A N 0.891 123.659 122.820 -0.086 0.000 1.897 113 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 113 A C 2.087 179.424 177.584 -0.412 0.000 1.181 113 A CA 1.699 53.681 52.037 -0.091 0.000 0.620 113 A CB -0.423 18.629 19.000 0.086 0.000 0.821 113 A HN 0.168 nan 8.150 nan 0.000 0.443 114 K N -0.154 119.836 120.400 -0.682 0.000 2.063 114 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 114 K C 2.064 178.282 176.600 -0.637 0.000 1.048 114 K CA 1.381 56.902 56.287 -1.277 0.000 0.928 114 K CB -0.335 31.718 32.500 -0.746 0.000 0.713 114 K HN 0.343 nan 8.250 nan 0.000 0.442 115 A N 0.747 123.366 122.820 -0.335 0.000 1.930 115 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 115 A C 2.278 179.776 177.584 -0.144 0.000 1.175 115 A CA 1.626 53.551 52.037 -0.187 0.000 0.627 115 A CB -0.668 18.262 19.000 -0.116 0.000 0.815 115 A HN 0.483 nan 8.150 nan 0.000 0.443 116 A N 0.127 122.861 122.820 -0.143 0.000 1.968 116 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 116 A C 2.044 179.593 177.584 -0.058 0.000 1.169 116 A CA 1.538 53.529 52.037 -0.077 0.000 0.638 116 A CB -0.590 18.378 19.000 -0.052 0.000 0.812 116 A HN 0.637 nan 8.150 nan 0.000 0.446 117 N N 0.022 118.656 118.700 -0.110 0.000 2.171 117 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 117 N C 1.421 176.928 175.510 -0.004 0.000 1.021 117 N CA 1.689 54.726 53.050 -0.022 0.000 0.854 117 N CB -0.236 38.271 38.487 0.033 0.000 0.994 117 N HN 0.374 nan 8.380 nan 0.000 0.426 118 D N 1.050 121.407 120.400 -0.072 0.000 2.097 118 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 118 D C 1.948 178.268 176.300 0.033 0.000 0.989 118 D CA 1.059 55.049 54.000 -0.017 0.000 0.827 118 D CB -0.120 40.646 40.800 -0.057 0.000 0.966 118 D HN 0.216 nan 8.370 nan 0.000 0.456 119 K N -0.282 120.128 120.400 0.018 0.000 2.002 119 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 119 K C 2.170 178.841 176.600 0.119 0.000 1.048 119 K CA 1.466 57.784 56.287 0.053 0.000 0.930 119 K CB -0.607 31.901 32.500 0.014 0.000 0.714 119 K HN 0.211 nan 8.250 nan 0.000 0.438 120 G N 1.273 110.134 108.800 0.103 0.000 2.440 120 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 120 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 120 G C 1.602 176.659 174.900 0.261 0.000 1.154 120 G CA 0.984 46.187 45.100 0.170 0.000 0.767 120 G HN 0.356 nan 8.290 nan 0.000 0.552 121 R N 0.265 120.873 120.500 0.181 0.000 2.075 121 R HA 0.024 4.363 4.340 -0.000 0.000 0.232 121 R C 2.721 179.173 176.300 0.253 0.000 1.126 121 R CA 1.026 57.247 56.100 0.202 0.000 0.963 121 R CB -0.244 30.145 30.300 0.149 0.000 0.858 121 R HN 0.270 nan 8.270 nan 0.000 0.435 122 R N -0.573 120.049 120.500 0.202 0.000 2.120 122 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 122 R C 2.134 178.542 176.300 0.181 0.000 1.123 122 R CA 1.424 57.627 56.100 0.171 0.000 0.975 122 R CB -0.405 29.969 30.300 0.124 0.000 0.866 122 R HN 0.235 nan 8.270 nan 0.000 0.446 123 F N 0.719 120.728 119.950 0.097 0.000 2.075 123 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 123 F C 1.795 177.603 175.800 0.014 0.000 1.113 123 F CA 1.404 59.435 58.000 0.051 0.000 1.218 123 F CB -0.407 38.635 39.000 0.071 0.000 0.984 123 F HN -0.163 nan 8.300 nan 0.000 0.472 124 F N 0.516 120.417 119.950 -0.082 0.000 2.102 124 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 124 F C 2.604 178.185 175.800 -0.365 0.000 1.105 124 F CA 1.653 59.492 58.000 -0.268 0.000 1.239 124 F CB -1.284 37.706 39.000 -0.017 0.000 0.991 124 F HN 0.082 nan 8.300 nan 0.000 0.474 125 A N -0.468 122.404 122.820 0.086 0.000 1.873 125 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 125 A C 1.217 178.741 177.584 -0.100 0.000 1.193 125 A CA 1.711 53.792 52.037 0.074 0.000 0.629 125 A CB -0.999 18.148 19.000 0.245 0.000 0.826 125 A HN 0.254 nan 8.150 nan 0.000 0.447 129 R N 1.601 122.063 120.500 -0.064 0.000 2.075 129 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 129 R C 1.623 177.875 176.300 -0.081 0.000 1.126 129 R CA 2.010 58.074 56.100 -0.059 0.000 0.963 129 R CB 0.186 30.459 30.300 -0.044 0.000 0.858 129 R HN 0.038 nan 8.270 nan 0.000 0.435 130 V N -0.616 119.227 119.914 -0.119 0.000 2.490 130 V HA -0.044 4.076 4.120 -0.000 0.000 0.238 130 V C 2.053 178.073 176.094 -0.124 0.000 1.056 130 V CA 1.567 63.802 62.300 -0.109 0.000 1.075 130 V CB 0.520 32.278 31.823 -0.109 0.000 0.746 130 V HN 0.345 nan 8.190 nan 0.000 0.479 131 S N 0.551 116.142 115.700 -0.182 0.000 2.348 131 S HA 0.036 4.506 4.470 -0.000 0.000 0.219 131 S C 1.868 176.379 174.600 -0.149 0.000 1.033 131 S CA 1.223 59.319 58.200 -0.174 0.000 0.974 131 S CB -0.238 62.821 63.200 -0.235 0.000 0.868 131 S HN 0.387 nan 8.310 nan 0.000 0.459 132 L N 0.487 121.603 121.223 -0.178 0.000 2.307 132 L HA 0.216 4.556 4.340 -0.000 0.000 0.211 132 L C 0.328 177.165 176.870 -0.054 0.000 1.099 132 L CA 0.255 55.023 54.840 -0.119 0.000 0.816 132 L CB -0.403 41.571 42.059 -0.142 0.000 0.952 132 L HN 0.193 nan 8.230 nan 0.000 0.455 133 K N 1.298 121.666 120.400 -0.053 0.000 3.148 133 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 133 K C -0.257 176.358 176.600 0.025 0.000 0.996 133 K CA 0.791 57.068 56.287 -0.016 0.000 0.737 133 K CB -1.206 31.288 32.500 -0.010 0.000 1.308 133 K HN 0.530 nan 8.250 nan 0.000 0.470 134 D N -1.146 119.284 120.400 0.049 0.000 2.673 134 D HA -0.025 4.615 4.640 -0.000 0.000 0.278 134 D C 0.772 177.145 176.300 0.121 0.000 1.393 134 D CA 0.044 54.102 54.000 0.098 0.000 0.805 134 D CB 0.177 41.045 40.800 0.114 0.000 1.110 134 D HN 0.235 nan 8.370 nan 0.000 0.476 135 D N 0.705 121.139 120.400 0.057 0.000 2.149 135 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 135 D C 1.458 177.781 176.300 0.038 0.000 0.990 135 D CA 1.186 55.247 54.000 0.102 0.000 0.839 135 D CB -0.655 40.153 40.800 0.014 0.000 0.948 135 D HN 0.327 nan 8.370 nan 0.000 0.460 136 H N 1.059 120.189 119.070 0.100 0.000 2.321 136 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 136 H C 2.287 177.652 175.328 0.063 0.000 1.087 136 H CA 1.638 57.718 56.048 0.054 0.000 1.319 136 H CB -0.284 29.498 29.762 0.032 0.000 1.379 136 H HN 0.380 nan 8.280 nan 0.000 0.501 137 Q N -0.308 119.611 119.800 0.199 0.000 2.124 137 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 137 Q C 1.098 177.184 176.000 0.143 0.000 0.977 137 Q CA 0.810 56.696 55.803 0.139 0.000 0.850 137 Q CB -0.076 28.733 28.738 0.117 0.000 0.901 137 Q HN 0.335 nan 8.270 nan 0.000 0.429 141 K N 0.549 121.002 120.400 0.088 0.000 2.026 141 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 141 K C 1.876 178.560 176.600 0.141 0.000 1.048 141 K CA 1.691 58.039 56.287 0.101 0.000 0.929 141 K CB -0.120 32.426 32.500 0.076 0.000 0.713 141 K HN 0.459 nan 8.250 nan 0.000 0.439 142 Q N 0.467 120.293 119.800 0.043 0.000 2.181 142 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 142 Q C 2.233 178.440 176.000 0.345 0.000 0.980 142 Q CA 1.104 56.982 55.803 0.126 0.000 0.862 142 Q CB -0.553 28.137 28.738 -0.078 0.000 0.905 142 Q HN 0.166 nan 8.270 nan 0.000 0.429 143 V N -0.012 120.093 119.914 0.318 0.000 2.358 143 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 143 V C 1.886 178.055 176.094 0.126 0.000 1.047 143 V CA 1.460 63.952 62.300 0.320 0.000 1.035 143 V CB -0.668 31.317 31.823 0.269 0.000 0.658 143 V HN 0.216 nan 8.190 nan 0.000 0.452 144 Y N -0.379 119.945 120.300 0.039 0.000 2.242 144 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 144 Y C 2.277 178.169 175.900 -0.014 0.000 1.137 144 Y CA 1.540 59.622 58.100 -0.030 0.000 1.181 144 Y CB -0.282 38.175 38.460 -0.004 0.000 0.989 144 Y HN 0.127 nan 8.280 nan 0.000 0.527 145 L N 0.107 121.454 121.223 0.207 0.000 2.013 145 L HA -0.337 4.003 4.340 -0.000 0.000 0.212 145 L C 2.428 179.358 176.870 0.100 0.000 1.073 145 L CA 1.888 56.821 54.840 0.155 0.000 0.753 145 L CB -0.471 41.698 42.059 0.183 0.000 0.890 145 L HN 0.276 nan 8.230 nan 0.000 0.432 146 N N -0.161 118.595 118.700 0.093 0.000 2.104 146 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 146 N C 1.755 177.211 175.510 -0.089 0.000 1.024 146 N CA 1.974 55.015 53.050 -0.015 0.000 0.853 146 N CB -0.263 38.138 38.487 -0.144 0.000 1.008 146 N HN 0.279 nan 8.380 nan 0.000 0.424 147 V N 0.743 120.464 119.914 -0.322 0.000 2.332 147 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 147 V C 2.507 178.519 176.094 -0.137 0.000 1.055 147 V CA 2.030 64.017 62.300 -0.521 0.000 1.038 147 V CB -1.297 30.051 31.823 -0.792 0.000 0.651 147 V HN 0.437 nan 8.190 nan 0.000 0.450 148 G N 0.037 108.804 108.800 -0.054 0.000 2.459 148 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.217 148 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.217 148 G C 1.537 176.455 174.900 0.030 0.000 1.183 148 G CA 0.994 46.100 45.100 0.010 0.000 0.776 148 G HN 0.511 nan 8.290 nan 0.000 0.552 149 N N -0.005 118.725 118.700 0.050 0.000 2.094 149 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 149 N C 2.032 177.587 175.510 0.076 0.000 1.023 149 N CA 1.462 54.549 53.050 0.061 0.000 0.857 149 N CB -0.302 38.232 38.487 0.078 0.000 1.013 149 N HN 0.274 nan 8.380 nan 0.000 0.426 150 F N 1.740 121.650 119.950 -0.066 0.000 2.113 150 F HA -0.030 4.497 4.527 -0.001 0.000 0.297 150 F C 2.369 178.136 175.800 -0.055 0.000 1.103 150 F CA 0.984 58.951 58.000 -0.055 0.000 1.248 150 F CB -0.503 38.498 39.000 0.001 0.000 0.999 150 F HN -0.013 nan 8.300 nan 0.000 0.475 151 L N -0.528 120.695 121.223 -0.002 0.000 2.012 151 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 151 L C 2.434 179.225 176.870 -0.131 0.000 1.073 151 L CA 1.117 55.901 54.840 -0.093 0.000 0.748 151 L CB -0.919 41.124 42.059 -0.026 0.000 0.891 151 L HN 0.266 nan 8.230 nan 0.000 0.431 152 L N 0.212 121.387 121.223 -0.080 0.000 2.056 152 L HA -0.043 4.296 4.340 -0.000 0.000 0.207 152 L C 2.364 179.167 176.870 -0.112 0.000 1.078 152 L CA 2.071 56.870 54.840 -0.069 0.000 0.749 152 L CB -1.148 40.893 42.059 -0.030 0.000 0.901 152 L HN 0.128 nan 8.230 nan 0.000 0.433 153 G N -0.558 108.154 108.800 -0.147 0.000 2.459 153 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 153 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 153 G C 1.605 176.354 174.900 -0.251 0.000 1.183 153 G CA 1.830 46.824 45.100 -0.177 0.000 0.776 153 G HN 0.491 nan 8.290 nan 0.000 0.552 154 V N -0.883 118.778 119.914 -0.423 0.000 2.626 154 V HA 0.131 4.251 4.120 -0.000 0.000 0.252 154 V C 2.898 178.860 176.094 -0.219 0.000 1.067 154 V CA 1.851 63.915 62.300 -0.394 0.000 1.081 154 V CB -0.966 30.514 31.823 -0.572 0.000 0.686 154 V HN 0.436 nan 8.190 nan 0.000 0.468 155 A N 1.264 123.982 122.820 -0.170 0.000 1.902 155 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 155 A C 1.864 179.412 177.584 -0.060 0.000 1.181 155 A CA 1.357 53.343 52.037 -0.085 0.000 0.623 155 A CB -1.029 17.938 19.000 -0.055 0.000 0.818 155 A HN 1.110 nan 8.150 nan 0.000 0.443 159 L N 1.119 122.309 121.223 -0.054 0.000 2.379 159 L HA 0.557 4.896 4.340 -0.000 0.000 0.269 159 L C -0.486 176.331 176.870 -0.088 0.000 1.084 159 L CA -1.010 53.727 54.840 -0.171 0.000 0.802 159 L CB 1.148 43.072 42.059 -0.225 0.000 1.175 159 L HN -0.051 nan 8.230 nan 0.000 0.448 160 D N 0.866 121.223 120.400 -0.073 0.000 2.229 160 D HA 0.729 5.369 4.640 -0.000 0.000 0.249 160 D C -0.474 175.894 176.300 0.113 0.000 1.027 160 D CA -0.034 53.979 54.000 0.022 0.000 0.923 160 D CB 2.182 43.026 40.800 0.074 0.000 1.174 160 D HN 0.629 nan 8.370 nan 0.000 0.443 161 A N 0.333 123.190 122.820 0.062 0.000 2.586 161 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 161 A C -1.740 175.891 177.584 0.079 0.000 1.086 161 A CA -0.657 51.481 52.037 0.168 0.000 0.665 161 A CB 1.759 20.784 19.000 0.042 0.000 1.279 161 A HN 0.381 nan 8.150 nan 0.000 0.423 162 V N 1.331 121.333 119.914 0.148 0.000 2.852 162 V HA 0.696 4.816 4.120 -0.000 0.000 0.300 162 V C -2.953 173.185 176.094 0.073 0.000 1.205 162 V CA -1.616 60.724 62.300 0.067 0.000 0.940 162 V CB 2.775 34.646 31.823 0.081 0.000 1.047 162 V HN 0.817 nan 8.190 nan 0.000 0.429 163 P HA 0.471 nan 4.420 nan 0.000 0.281 163 P C -0.916 176.415 177.300 0.052 0.000 1.252 163 P CA -0.068 63.038 63.100 0.010 0.000 0.778 163 P CB 1.127 32.809 31.700 -0.029 0.000 0.895 164 I N 2.965 123.569 120.570 0.057 0.000 2.436 164 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 164 I C 1.110 177.357 176.117 0.217 0.000 1.010 164 I CA -0.272 61.100 61.300 0.121 0.000 1.098 164 I CB 2.148 40.200 38.000 0.088 0.000 1.266 164 I HN 0.314 nan 8.210 nan 0.000 0.434 165 E N 3.701 124.021 120.200 0.201 0.000 2.490 165 E HA 0.125 4.475 4.350 -0.000 0.000 0.209 165 E C 1.071 177.630 176.600 -0.068 0.000 0.971 165 E CA -0.168 56.326 56.400 0.157 0.000 0.988 165 E CB 0.872 30.640 29.700 0.113 0.000 1.029 165 E HN 0.760 nan 8.360 nan 0.000 0.496 166 G N 2.325 111.115 108.800 -0.016 0.000 2.741 166 G HA2 0.373 4.333 3.960 -0.000 0.000 0.301 166 G HA3 0.373 4.333 3.960 -0.000 0.000 0.301 166 G C -0.502 173.982 174.900 -0.694 0.000 0.834 166 G CA -0.073 44.797 45.100 -0.384 0.000 1.683 166 G HN 0.115 nan 8.290 nan 0.000 0.506 167 F N -0.524 118.749 119.950 -1.128 0.000 2.693 167 F HA 0.516 5.043 4.527 0.000 0.000 0.309 167 F C -1.296 174.217 175.800 -0.478 0.000 1.129 167 F CA -1.875 55.705 58.000 -0.700 0.000 0.948 167 F CB 1.503 40.339 39.000 -0.274 0.000 1.315 167 F HN 0.089 nan 8.300 nan 0.000 0.447 168 D N 1.925 122.340 120.400 0.024 0.000 2.365 168 D HA 0.394 5.034 4.640 -0.000 0.000 0.237 168 D C 0.894 177.250 176.300 0.093 0.000 1.190 168 D CA 0.405 54.444 54.000 0.064 0.000 0.867 168 D CB 1.727 42.646 40.800 0.198 0.000 1.050 168 D HN 0.831 nan 8.370 nan 0.000 0.491 169 A N 4.679 127.424 122.820 -0.125 0.000 2.014 169 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 169 A C 1.874 179.522 177.584 0.105 0.000 1.163 169 A CA 0.797 52.877 52.037 0.071 0.000 0.652 169 A CB -0.055 18.898 19.000 -0.078 0.000 0.808 169 A HN 0.527 nan 8.150 nan 0.000 0.449 170 E N 0.017 120.251 120.200 0.057 0.000 2.047 170 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 170 E C 2.230 178.879 176.600 0.082 0.000 0.987 170 E CA 1.302 57.737 56.400 0.058 0.000 0.799 170 E CB -0.706 29.016 29.700 0.037 0.000 0.752 170 E HN 0.371 nan 8.360 nan 0.000 0.449 171 V N 1.846 121.818 119.914 0.096 0.000 2.255 171 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 171 V C 2.523 178.698 176.094 0.135 0.000 1.051 171 V CA 1.664 64.025 62.300 0.101 0.000 1.018 171 V CB -0.571 31.316 31.823 0.107 0.000 0.641 171 V HN 0.167 nan 8.190 nan 0.000 0.445 172 L N 0.368 121.709 121.223 0.198 0.000 2.046 172 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 172 L C 2.060 179.087 176.870 0.260 0.000 1.077 172 L CA 2.025 57.013 54.840 0.246 0.000 0.747 172 L CB -1.073 41.143 42.059 0.263 0.000 0.896 172 L HN 0.312 nan 8.230 nan 0.000 0.432 173 D N 0.060 120.576 120.400 0.193 0.000 2.092 173 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 173 D C 2.205 178.589 176.300 0.140 0.000 0.994 173 D CA 1.802 55.897 54.000 0.158 0.000 0.828 173 D CB -0.349 40.516 40.800 0.108 0.000 0.963 173 D HN 0.478 nan 8.370 nan 0.000 0.450 174 A N 0.612 123.489 122.820 0.096 0.000 1.933 174 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 174 A C 2.083 179.678 177.584 0.019 0.000 1.175 174 A CA 1.927 53.994 52.037 0.050 0.000 0.628 174 A CB -0.524 18.496 19.000 0.033 0.000 0.814 174 A HN 0.190 nan 8.150 nan 0.000 0.444 175 E N -1.204 119.009 120.200 0.020 0.000 2.268 175 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 175 E C 0.779 177.171 176.600 -0.347 0.000 0.995 175 E CA 1.097 57.408 56.400 -0.148 0.000 0.836 175 E CB -0.309 29.304 29.700 -0.145 0.000 0.763 175 E HN 0.609 nan 8.360 nan 0.000 0.491 176 F N -1.238 118.709 119.950 -0.006 0.000 2.706 176 F HA 0.366 4.893 4.527 -0.001 0.000 0.313 176 F C 1.335 177.126 175.800 -0.016 0.000 1.096 176 F CA 0.185 58.175 58.000 -0.017 0.000 1.219 176 F CB 1.163 40.147 39.000 -0.027 0.000 1.051 176 F HN 0.102 nan 8.300 nan 0.000 0.568 177 G N 1.323 110.188 108.800 0.108 0.000 2.249 177 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 177 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 177 G C 1.096 176.046 174.900 0.083 0.000 1.036 177 G CA 0.593 45.735 45.100 0.070 0.000 0.824 177 G HN 0.433 nan 8.290 nan 0.000 0.504 178 L N -1.051 120.239 121.223 0.111 0.000 2.046 178 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 178 L C 3.011 179.933 176.870 0.086 0.000 1.077 178 L CA 2.060 56.963 54.840 0.105 0.000 0.747 178 L CB -0.447 41.676 42.059 0.106 0.000 0.896 178 L HN 0.315 nan 8.230 nan 0.000 0.432 179 K N -0.057 120.376 120.400 0.054 0.000 2.148 179 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 179 K C 1.945 178.542 176.600 -0.004 0.000 1.050 179 K CA 1.111 57.407 56.287 0.016 0.000 0.942 179 K CB -0.030 32.475 32.500 0.009 0.000 0.724 179 K HN 0.299 nan 8.250 nan 0.000 0.446 180 E N 1.236 121.441 120.200 0.010 0.000 2.274 180 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 180 E C 1.073 177.669 176.600 -0.007 0.000 0.996 180 E CA 0.847 57.247 56.400 -0.001 0.000 0.840 180 E CB 0.281 29.986 29.700 0.007 0.000 0.772 180 E HN 0.140 nan 8.360 nan 0.000 0.491 181 K N -0.948 119.461 120.400 0.015 0.000 2.444 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 181 K C 0.727 177.260 176.600 -0.112 0.000 1.024 181 K CA 0.470 56.775 56.287 0.029 0.000 1.077 181 K CB 0.739 33.312 32.500 0.120 0.000 0.833 181 K HN 0.218 nan 8.250 nan 0.000 0.517 182 G N 0.864 109.550 108.800 -0.189 0.000 2.142 182 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.225 182 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.225 182 G C -0.599 173.871 174.900 -0.717 0.000 1.015 182 G CA -0.187 44.663 45.100 -0.416 0.000 0.716 182 G HN 0.219 nan 8.290 nan 0.000 0.508 183 Y N -1.218 119.010 120.300 -0.120 0.000 2.605 183 Y HA 0.832 5.382 4.550 0.000 0.000 0.343 183 Y C 0.421 176.285 175.900 -0.060 0.000 1.036 183 Y CA -0.457 57.573 58.100 -0.117 0.000 1.065 183 Y CB 2.332 40.695 38.460 -0.161 0.000 1.288 183 Y HN 0.218 nan 8.280 nan 0.000 0.481 184 T N 0.880 115.518 114.554 0.140 0.000 2.993 184 T HA 0.430 4.780 4.350 -0.000 0.000 0.312 184 T C -1.172 173.598 174.700 0.117 0.000 1.115 184 T CA -0.840 61.320 62.100 0.099 0.000 1.027 184 T CB 0.535 69.433 68.868 0.050 0.000 1.116 184 T HN 0.752 nan 8.240 nan 0.000 0.464 185 S N 4.545 120.325 115.700 0.134 0.000 2.565 185 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 185 S C 0.839 175.610 174.600 0.284 0.000 1.326 185 S CA -0.656 57.653 58.200 0.180 0.000 1.045 185 S CB 0.672 63.994 63.200 0.204 0.000 0.918 185 S HN 0.682 nan 8.310 nan 0.000 0.505 186 L N 1.835 123.237 121.223 0.297 0.000 2.641 186 L HA 0.371 4.711 4.340 -0.000 0.000 0.207 186 L C -0.599 176.488 176.870 0.362 0.000 1.049 186 L CA -0.015 55.000 54.840 0.292 0.000 0.866 186 L CB 0.394 42.580 42.059 0.211 0.000 1.264 186 L HN 0.512 nan 8.230 nan 0.000 0.483 187 V N 0.489 120.523 119.914 0.199 0.000 2.760 187 V HA 0.442 4.562 4.120 -0.000 0.000 0.309 187 V C -0.556 175.504 176.094 -0.057 0.000 1.077 187 V CA -0.714 61.627 62.300 0.069 0.000 0.910 187 V CB 2.739 34.375 31.823 -0.311 0.000 1.008 187 V HN -0.198 nan 8.190 nan 0.000 0.424 188 V N 4.098 123.886 119.914 -0.211 0.000 2.483 188 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 188 V C -0.446 175.600 176.094 -0.079 0.000 1.035 188 V CA -0.536 61.602 62.300 -0.270 0.000 0.896 188 V CB 2.016 33.516 31.823 -0.538 0.000 0.986 188 V HN 0.624 nan 8.190 nan 0.000 0.447 189 V N 6.595 126.507 119.914 -0.002 0.000 2.385 189 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 189 V C -2.578 173.537 176.094 0.034 0.000 1.012 189 V CA -1.621 60.724 62.300 0.074 0.000 0.832 189 V CB 1.739 33.703 31.823 0.236 0.000 1.028 189 V HN 0.729 nan 8.190 nan 0.000 0.436 190 P HA 0.352 nan 4.420 nan 0.000 0.275 190 P C -0.763 176.425 177.300 -0.187 0.000 1.227 190 P CA -0.003 62.956 63.100 -0.234 0.000 0.781 190 P CB 1.219 32.637 31.700 -0.470 0.000 0.906 191 V N 2.088 121.863 119.914 -0.233 0.000 2.789 191 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 191 V C 0.573 176.583 176.094 -0.141 0.000 1.073 191 V CA 0.071 62.324 62.300 -0.079 0.000 0.921 191 V CB 1.655 33.481 31.823 0.006 0.000 1.009 191 V HN 0.921 nan 8.190 nan 0.000 0.426 192 G N 2.560 111.359 108.800 -0.003 0.000 2.512 192 G HA2 0.294 4.254 3.960 -0.000 0.000 0.181 192 G HA3 0.294 4.254 3.960 -0.000 0.000 0.181 192 G C -1.525 173.296 174.900 -0.131 0.000 1.173 192 G CA -0.577 44.517 45.100 -0.010 0.000 0.988 192 G HN 0.628 nan 8.290 nan 0.000 0.485 193 H N 0.889 120.140 119.070 0.302 0.000 2.600 193 H HA 0.393 4.949 4.556 -0.000 0.000 0.357 193 H C -0.349 175.037 175.328 0.097 0.000 1.106 193 H CA -0.356 55.778 56.048 0.144 0.000 1.193 193 H CB 1.566 31.338 29.762 0.016 0.000 1.594 193 H HN 0.798 nan 8.280 nan 0.000 0.526 194 H N 0.645 119.776 119.070 0.103 0.000 2.690 194 H HA 0.184 4.740 4.556 0.000 0.000 0.365 194 H C -0.105 175.234 175.328 0.018 0.000 1.142 194 H CA -0.403 55.599 56.048 -0.077 0.000 1.417 194 H CB 0.829 30.579 29.762 -0.020 0.000 1.446 194 H HN 0.521 nan 8.280 nan 0.000 0.599 195 S N 1.347 117.083 115.700 0.060 0.000 2.603 195 S HA 0.085 4.555 4.470 -0.000 0.000 0.268 195 S C 1.722 176.360 174.600 0.065 0.000 1.317 195 S CA -0.281 57.931 58.200 0.020 0.000 1.012 195 S CB 1.118 64.333 63.200 0.025 0.000 0.926 195 S HN 0.693 nan 8.310 nan 0.000 0.539 196 V N -0.340 119.572 119.914 -0.004 0.000 2.453 196 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 196 V C 1.971 178.010 176.094 -0.093 0.000 1.068 196 V CA 2.010 64.312 62.300 0.003 0.000 1.070 196 V CB -1.537 30.279 31.823 -0.013 0.000 0.664 196 V HN 0.933 nan 8.190 nan 0.000 0.461 197 E N 0.693 120.796 120.200 -0.161 0.000 2.347 197 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 197 E C 0.614 176.933 176.600 -0.469 0.000 1.008 197 E CA 0.668 56.839 56.400 -0.382 0.000 0.852 197 E CB -0.218 29.343 29.700 -0.231 0.000 0.783 197 E HN 0.602 nan 8.360 nan 0.000 0.505 198 D N 0.222 120.514 120.400 -0.180 0.000 2.416 198 D HA -0.022 4.617 4.640 -0.000 0.000 0.240 198 D C -0.036 176.210 176.300 -0.090 0.000 1.250 198 D CA -0.183 53.758 54.000 -0.098 0.000 0.967 198 D CB -0.002 40.819 40.800 0.034 0.000 1.059 198 D HN -0.098 nan 8.370 nan 0.000 0.512 199 F N 1.753 121.684 119.950 -0.031 0.000 2.546 199 F HA -0.008 4.519 4.527 0.000 0.000 0.298 199 F C 2.018 177.726 175.800 -0.153 0.000 1.120 199 F CA 0.390 58.344 58.000 -0.076 0.000 1.456 199 F CB -0.516 38.459 39.000 -0.042 0.000 1.088 199 F HN 0.473 nan 8.300 nan 0.000 0.572 200 N N 0.058 118.762 118.700 0.006 0.000 2.381 200 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 200 N C 2.056 177.192 175.510 -0.622 0.000 1.025 200 N CA 0.700 53.672 53.050 -0.130 0.000 0.888 200 N CB -0.089 38.444 38.487 0.077 0.000 0.965 200 N HN 0.231 nan 8.380 nan 0.000 0.438 201 A N 0.900 123.186 122.820 -0.890 0.000 2.076 201 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 201 A C 1.785 178.980 177.584 -0.649 0.000 1.160 201 A CA 1.693 52.948 52.037 -1.304 0.000 0.653 201 A CB -0.358 17.999 19.000 -1.072 0.000 0.801 201 A HN 0.341 nan 8.150 nan 0.000 0.455 202 G N -1.047 107.541 108.800 -0.354 0.000 4.250 202 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 202 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 202 G C -0.124 174.687 174.900 -0.148 0.000 1.081 202 G CA -0.375 44.605 45.100 -0.199 0.000 0.854 202 G HN 0.257 nan 8.290 nan 0.000 0.524 203 L N 1.817 122.942 121.223 -0.163 0.000 2.379 203 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 203 L C -1.476 175.346 176.870 -0.080 0.000 1.084 203 L CA -1.869 52.913 54.840 -0.097 0.000 0.802 203 L CB 1.491 43.511 42.059 -0.065 0.000 1.175 203 L HN 0.064 nan 8.230 nan 0.000 0.448 204 P HA 0.067 nan 4.420 nan 0.000 0.268 204 P C -0.976 176.312 177.300 -0.020 0.000 1.204 204 P CA -0.328 62.750 63.100 -0.036 0.000 0.768 204 P CB 0.507 32.190 31.700 -0.027 0.000 0.842 205 K N 1.381 121.775 120.400 -0.010 0.000 2.448 205 K HA 0.162 4.481 4.320 -0.000 0.000 0.278 205 K C 0.368 176.973 176.600 0.008 0.000 1.009 205 K CA 0.339 56.631 56.287 0.008 0.000 0.995 205 K CB 0.383 32.891 32.500 0.013 0.000 0.917 205 K HN 0.408 nan 8.250 nan 0.000 0.481 206 S N 3.607 119.316 115.700 0.015 0.000 2.519 206 S HA 0.534 5.003 4.470 -0.000 0.000 0.309 206 S C -1.005 173.605 174.600 0.017 0.000 1.100 206 S CA -0.876 57.331 58.200 0.013 0.000 1.059 206 S CB 0.678 63.885 63.200 0.012 0.000 1.008 206 S HN 0.449 nan 8.310 nan 0.000 0.478 207 R N 2.980 123.489 120.500 0.014 0.000 2.707 207 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 207 R C -0.938 175.370 176.300 0.013 0.000 1.011 207 R CA -0.800 55.310 56.100 0.016 0.000 0.893 207 R CB 1.035 31.345 30.300 0.017 0.000 1.233 207 R HN 0.678 nan 8.270 nan 0.000 0.464 208 L N 3.747 124.979 121.223 0.014 0.000 2.514 208 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 208 L C -1.399 175.478 176.870 0.012 0.000 1.223 208 L CA -1.094 53.753 54.840 0.012 0.000 0.864 208 L CB -0.038 42.029 42.059 0.013 0.000 1.118 208 L HN 0.266 nan 8.230 nan 0.000 0.494 209 P HA 0.049 nan 4.420 nan 0.000 0.271 209 P C 0.825 178.131 177.300 0.010 0.000 1.218 209 P CA -0.319 62.786 63.100 0.009 0.000 0.780 209 P CB 0.859 32.563 31.700 0.007 0.000 0.901 210 L N 0.935 122.164 121.223 0.011 0.000 2.129 210 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 210 L C 2.551 179.428 176.870 0.011 0.000 1.087 210 L CA 1.733 56.580 54.840 0.012 0.000 0.757 210 L CB -0.723 41.343 42.059 0.011 0.000 0.896 210 L HN 0.560 nan 8.230 nan 0.000 0.434 211 E N -0.225 119.980 120.200 0.009 0.000 2.219 211 E HA -0.234 4.115 4.350 -0.000 0.000 0.198 211 E C 1.691 178.297 176.600 0.009 0.000 0.998 211 E CA 1.818 58.223 56.400 0.009 0.000 0.818 211 E CB 0.085 29.789 29.700 0.007 0.000 0.741 211 E HN 0.430 nan 8.360 nan 0.000 0.477 212 T N -0.908 113.652 114.554 0.010 0.000 3.010 212 T HA -0.047 4.302 4.350 -0.000 0.000 0.252 212 T C 1.800 176.507 174.700 0.012 0.000 1.047 212 T CA 1.361 63.467 62.100 0.010 0.000 1.140 212 T CB 0.111 68.985 68.868 0.010 0.000 0.885 212 T HN 0.385 nan 8.240 nan 0.000 0.464 213 T N -0.732 113.830 114.554 0.013 0.000 3.001 213 T HA 0.412 4.761 4.350 -0.000 0.000 0.251 213 T C 0.162 174.872 174.700 0.016 0.000 1.040 213 T CA -0.341 61.768 62.100 0.015 0.000 0.985 213 T CB -0.019 68.859 68.868 0.016 0.000 1.011 213 T HN 0.141 nan 8.240 nan 0.000 0.509 214 L N 1.755 122.987 121.223 0.015 0.000 2.341 214 L HA 0.703 5.042 4.340 -0.000 0.000 0.278 214 L C -1.206 175.673 176.870 0.015 0.000 1.005 214 L CA -0.181 54.669 54.840 0.016 0.000 0.818 214 L CB 2.296 44.365 42.059 0.016 0.000 1.259 214 L HN -0.049 nan 8.230 nan 0.000 0.418 215 T N 3.987 118.550 114.554 0.016 0.000 2.786 215 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 215 T C -0.757 173.952 174.700 0.015 0.000 0.992 215 T CA -0.444 61.665 62.100 0.015 0.000 0.954 215 T CB 0.849 69.726 68.868 0.015 0.000 0.934 215 T HN 0.594 nan 8.240 nan 0.000 0.440 216 E N 2.229 122.437 120.200 0.014 0.000 2.197 216 E HA 0.590 4.939 4.350 -0.000 0.000 0.281 216 E C -0.093 176.515 176.600 0.013 0.000 0.995 216 E CA -0.748 55.660 56.400 0.014 0.000 0.808 216 E CB 1.555 31.263 29.700 0.013 0.000 1.093 216 E HN 0.476 nan 8.360 nan 0.000 0.394 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556