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 2izz_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMSVGFIGAG QLAFALAKGF TAAGVLAAHK IMASSPDMDL ATVSALRKMG DATA SEQUENCE VKLTPHNKET VQHSDVLFLA VKPHIIPFIL DEIGADIEDR HIVVSCAAGV DATA SEQUENCE TISSIEKKLS AFRPAPRVIR CMTNTPVVVR EGATVYATGT HAQVEDGRLM DATA SEQUENCE EQLLSSVGFC TEVEEDLIDA VTGLSGSGPA YAFTALDALA DGGVKMGLPR DATA SEQUENCE RLAVRLGAQA LLGAAKMLLH SEQHPGQLKD NVSSPGGATI HALHVLESGG DATA SEQUENCE FRSLLINAVE ASCIRTRELQ SMADQE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.553 174.600 -0.078 0.000 1.055 0 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 0 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 1 M N -0.490 119.050 119.600 -0.100 0.000 2.716 1 M HA 0.767 5.247 4.480 0.000 0.000 0.278 1 M C -0.818 175.402 176.300 -0.134 0.000 1.281 1 M CA -0.812 54.418 55.300 -0.116 0.000 0.814 1 M CB 1.667 34.194 32.600 -0.122 0.000 1.719 1 M HN -0.105 nan 8.290 nan 0.000 0.457 2 S N 1.022 116.618 115.700 -0.173 0.000 2.457 2 S HA 0.701 5.171 4.470 0.000 0.000 0.289 2 S C -0.625 173.884 174.600 -0.152 0.000 1.163 2 S CA -0.723 57.333 58.200 -0.239 0.000 1.078 2 S CB 1.285 64.183 63.200 -0.502 0.000 0.987 2 S HN 0.441 nan 8.310 nan 0.000 0.482 3 V N 2.336 122.251 119.914 0.001 0.000 2.628 3 V HA 0.869 4.989 4.120 0.000 0.000 0.306 3 V C 0.535 176.737 176.094 0.180 0.000 1.045 3 V CA -0.561 61.766 62.300 0.045 0.000 0.905 3 V CB 2.072 33.925 31.823 0.050 0.000 0.997 3 V HN 0.943 nan 8.190 nan 0.000 0.436 4 G N 1.981 110.820 108.800 0.065 0.000 2.563 4 G HA2 0.748 4.708 3.960 0.000 0.000 0.302 4 G HA3 0.748 4.708 3.960 0.000 0.000 0.302 4 G C -1.763 173.077 174.900 -0.099 0.000 1.301 4 G CA -0.437 44.729 45.100 0.109 0.000 0.965 4 G HN 0.371 nan 8.290 nan 0.000 0.480 5 F N 1.334 121.394 119.950 0.184 0.000 2.477 5 F HA 0.428 4.955 4.527 -0.000 0.000 0.335 5 F C 0.115 175.974 175.800 0.099 0.000 1.130 5 F CA -0.956 57.142 58.000 0.164 0.000 0.948 5 F CB 2.069 41.132 39.000 0.106 0.000 1.154 5 F HN 0.062 nan 8.300 nan 0.000 0.439 6 I N 3.552 124.262 120.570 0.234 0.000 2.337 6 I HA 0.494 4.664 4.170 0.000 0.000 0.291 6 I C 0.552 176.763 176.117 0.156 0.000 1.046 6 I CA -0.152 61.237 61.300 0.148 0.000 1.324 6 I CB 0.289 38.340 38.000 0.086 0.000 1.409 6 I HN 0.729 nan 8.210 nan 0.000 0.494 7 G N 4.966 113.834 108.800 0.114 0.000 3.055 7 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 7 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 7 G C -0.459 174.487 174.900 0.077 0.000 1.087 7 G CA -0.360 44.789 45.100 0.082 0.000 0.779 7 G HN 1.017 nan 8.290 nan 0.000 0.599 8 A N 1.586 124.420 122.820 0.023 0.000 3.105 8 A HA 0.845 5.165 4.320 0.000 0.000 0.297 8 A C 1.060 178.626 177.584 -0.030 0.000 0.977 8 A CA 1.004 53.034 52.037 -0.011 0.000 1.020 8 A CB 0.005 19.001 19.000 -0.006 0.000 1.098 8 A HN 2.172 nan 8.150 nan 0.000 0.497 9 G N -1.223 107.560 108.800 -0.028 0.000 2.940 9 G HA2 0.386 4.346 3.960 0.000 0.000 0.164 9 G HA3 0.386 4.346 3.960 0.000 0.000 0.164 9 G C 0.578 175.468 174.900 -0.017 0.000 1.326 9 G CA -0.038 45.047 45.100 -0.025 0.000 1.020 9 G HN 0.129 nan 8.290 nan 0.000 0.586 10 Q N -0.942 118.853 119.800 -0.007 0.000 2.061 10 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 10 Q C 2.510 178.521 176.000 0.019 0.000 0.984 10 Q CA 1.067 56.882 55.803 0.020 0.000 0.846 10 Q CB -0.611 28.135 28.738 0.014 0.000 0.902 10 Q HN 0.358 nan 8.270 nan 0.000 0.421 11 L N 0.470 121.680 121.223 -0.022 0.000 2.072 11 L HA 0.005 4.345 4.340 0.000 0.000 0.205 11 L C 2.177 178.922 176.870 -0.209 0.000 1.079 11 L CA 1.812 56.611 54.840 -0.069 0.000 0.752 11 L CB -0.847 41.202 42.059 -0.017 0.000 0.906 11 L HN 0.127 nan 8.230 nan 0.000 0.436 12 A N -0.617 122.040 122.820 -0.271 0.000 1.892 12 A HA -0.308 4.012 4.320 0.000 0.000 0.218 12 A C 2.288 179.461 177.584 -0.686 0.000 1.188 12 A CA 2.137 53.727 52.037 -0.744 0.000 0.631 12 A CB -1.292 17.402 19.000 -0.510 0.000 0.822 12 A HN 0.548 nan 8.150 nan 0.000 0.447 13 F N 0.992 120.692 119.950 -0.415 0.000 2.069 13 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 13 F C 2.548 178.181 175.800 -0.279 0.000 1.113 13 F CA 1.373 59.193 58.000 -0.300 0.000 1.214 13 F CB -0.657 38.230 39.000 -0.189 0.000 0.978 13 F HN 0.254 nan 8.300 nan 0.000 0.474 14 A N 0.684 123.292 122.820 -0.353 0.000 1.883 14 A HA -0.167 4.153 4.320 0.000 0.000 0.217 14 A C 2.352 179.623 177.584 -0.521 0.000 1.186 14 A CA 2.005 53.797 52.037 -0.409 0.000 0.624 14 A CB -1.262 17.636 19.000 -0.168 0.000 0.822 14 A HN 0.524 nan 8.150 nan 0.000 0.444 15 L N -1.043 119.855 121.223 -0.541 0.000 2.056 15 L HA -0.155 4.185 4.340 0.000 0.000 0.207 15 L C 3.126 179.580 176.870 -0.693 0.000 1.078 15 L CA 0.989 55.398 54.840 -0.718 0.000 0.749 15 L CB -0.505 41.207 42.059 -0.579 0.000 0.901 15 L HN 0.446 nan 8.230 nan 0.000 0.433 16 A N 0.057 122.571 122.820 -0.509 0.000 1.877 16 A HA -0.262 4.058 4.320 0.000 0.000 0.216 16 A C 2.277 179.709 177.584 -0.254 0.000 1.186 16 A CA 2.022 53.928 52.037 -0.219 0.000 0.620 16 A CB -0.423 18.427 19.000 -0.250 0.000 0.822 16 A HN 0.216 nan 8.150 nan 0.000 0.443 17 K N -0.062 120.034 120.400 -0.506 0.000 2.032 17 K HA -0.077 4.243 4.320 0.000 0.000 0.209 17 K C 1.942 178.370 176.600 -0.287 0.000 1.048 17 K CA 1.924 57.936 56.287 -0.458 0.000 0.927 17 K CB -1.084 30.945 32.500 -0.784 0.000 0.712 17 K HN 0.319 nan 8.250 nan 0.000 0.441 18 G N -0.395 108.193 108.800 -0.353 0.000 2.446 18 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 18 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 18 G C 1.310 176.146 174.900 -0.107 0.000 1.168 18 G CA 0.906 45.847 45.100 -0.265 0.000 0.771 18 G HN 0.276 nan 8.290 nan 0.000 0.551 19 F N 1.890 121.795 119.950 -0.075 0.000 2.134 19 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 19 F C 3.188 178.972 175.800 -0.026 0.000 1.097 19 F CA 1.508 59.489 58.000 -0.032 0.000 1.264 19 F CB -1.130 37.869 39.000 -0.002 0.000 1.001 19 F HN 0.275 nan 8.300 nan 0.000 0.479 20 T N -2.211 112.428 114.554 0.143 0.000 2.896 20 T HA 0.028 4.378 4.350 0.000 0.000 0.263 20 T C 2.210 176.937 174.700 0.045 0.000 1.050 20 T CA 0.848 62.995 62.100 0.078 0.000 1.140 20 T CB -0.879 68.017 68.868 0.048 0.000 0.877 20 T HN 0.137 nan 8.240 nan 0.000 0.457 21 A N 1.940 124.768 122.820 0.013 0.000 1.940 21 A HA 0.277 4.597 4.320 0.000 0.000 0.219 21 A C 2.714 180.315 177.584 0.028 0.000 1.176 21 A CA 1.842 53.883 52.037 0.006 0.000 0.631 21 A CB -1.289 17.697 19.000 -0.024 0.000 0.814 21 A HN 0.779 nan 8.150 nan 0.000 0.446 22 A N -1.990 120.860 122.820 0.051 0.000 2.119 22 A HA 0.365 4.685 4.320 0.000 0.000 0.216 22 A C 2.012 179.630 177.584 0.057 0.000 1.152 22 A CA 1.385 53.460 52.037 0.064 0.000 0.708 22 A CB -0.921 18.143 19.000 0.107 0.000 0.805 22 A HN 1.936 nan 8.150 nan 0.000 0.460 23 G N -1.395 107.439 108.800 0.057 0.000 2.148 23 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 23 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 23 G C 1.060 175.980 174.900 0.033 0.000 0.981 23 G CA 1.034 46.159 45.100 0.042 0.000 0.670 23 G HN 1.516 nan 8.290 nan 0.000 0.528 24 V N -2.773 117.167 119.914 0.042 0.000 2.878 24 V HA 0.620 4.740 4.120 0.000 0.000 0.250 24 V C 1.076 177.148 176.094 -0.037 0.000 1.075 24 V CA 1.115 63.414 62.300 -0.001 0.000 1.096 24 V CB -0.009 31.810 31.823 -0.007 0.000 0.724 24 V HN 0.411 nan 8.190 nan 0.000 0.467 25 L N 0.740 121.960 121.223 -0.005 0.000 2.409 25 L HA 0.851 5.191 4.340 0.000 0.000 0.262 25 L C -0.155 176.720 176.870 0.009 0.000 0.992 25 L CA -0.593 54.234 54.840 -0.023 0.000 0.817 25 L CB 1.922 43.967 42.059 -0.023 0.000 1.350 25 L HN 0.142 nan 8.230 nan 0.000 0.411 26 A N 1.141 123.937 122.820 -0.039 0.000 2.331 26 A HA 0.640 4.960 4.320 0.000 0.000 0.283 26 A C 0.986 178.552 177.584 -0.030 0.000 1.142 26 A CA 0.293 52.309 52.037 -0.034 0.000 0.812 26 A CB 1.273 20.198 19.000 -0.125 0.000 1.074 26 A HN 0.957 nan 8.150 nan 0.000 0.497 27 A N 1.395 124.253 122.820 0.064 0.000 1.948 27 A HA -0.203 4.117 4.320 0.000 0.000 0.220 27 A C 1.730 179.374 177.584 0.099 0.000 1.177 27 A CA 2.331 54.421 52.037 0.089 0.000 0.636 27 A CB -1.264 17.798 19.000 0.102 0.000 0.815 27 A HN 1.284 nan 8.150 nan 0.000 0.449 28 H N -1.815 117.299 119.070 0.074 0.000 2.521 28 H HA 0.135 4.691 4.556 0.000 0.000 0.286 28 H C 1.229 176.631 175.328 0.123 0.000 1.034 28 H CA 1.268 57.362 56.048 0.077 0.000 1.278 28 H CB 0.080 29.878 29.762 0.060 0.000 1.386 28 H HN 0.216 nan 8.280 nan 0.000 0.567 29 K N 0.883 121.136 120.400 -0.245 0.000 2.444 29 K HA 0.215 4.535 4.320 0.000 0.000 0.193 29 K C -0.103 176.628 176.600 0.218 0.000 1.024 29 K CA 0.079 56.334 56.287 -0.053 0.000 1.077 29 K CB 0.552 32.925 32.500 -0.211 0.000 0.833 29 K HN 0.454 nan 8.250 nan 0.000 0.517 30 I N 1.090 121.762 120.570 0.170 0.000 2.404 30 I HA 0.341 4.511 4.170 0.000 0.000 0.293 30 I C -0.309 175.838 176.117 0.050 0.000 0.992 30 I CA -0.669 60.766 61.300 0.224 0.000 1.149 30 I CB 1.607 39.760 38.000 0.254 0.000 1.315 30 I HN -0.133 nan 8.210 nan 0.000 0.446 31 M N 5.676 125.247 119.600 -0.048 0.000 2.465 31 M HA 0.814 5.294 4.480 0.000 0.000 0.316 31 M C -1.440 174.924 176.300 0.107 0.000 1.121 31 M CA -0.354 54.852 55.300 -0.157 0.000 0.934 31 M CB 2.128 34.395 32.600 -0.554 0.000 1.692 31 M HN 0.720 nan 8.290 nan 0.000 0.444 32 A N 2.343 125.221 122.820 0.098 0.000 2.435 32 A HA 0.870 5.190 4.320 0.000 0.000 0.304 32 A C -1.190 176.439 177.584 0.076 0.000 1.064 32 A CA -0.599 51.532 52.037 0.156 0.000 0.727 32 A CB 1.634 20.710 19.000 0.128 0.000 1.284 32 A HN 0.836 nan 8.150 nan 0.000 0.415 33 S N 0.266 116.016 115.700 0.084 0.000 2.542 33 S HA 0.880 5.350 4.470 0.000 0.000 0.293 33 S C -0.494 174.120 174.600 0.024 0.000 1.089 33 S CA -0.511 57.711 58.200 0.036 0.000 0.961 33 S CB 1.655 64.879 63.200 0.040 0.000 1.062 33 S HN 1.747 nan 8.310 nan 0.000 0.483 34 S N 1.387 117.080 115.700 -0.012 0.000 2.543 34 S HA 0.556 5.026 4.470 0.000 0.000 0.273 34 S C -2.366 172.206 174.600 -0.046 0.000 1.152 34 S CA -1.243 56.945 58.200 -0.020 0.000 0.910 34 S CB 1.532 64.721 63.200 -0.019 0.000 1.105 34 S HN 0.498 nan 8.310 nan 0.000 0.465 35 P HA -0.023 nan 4.420 nan 0.000 0.216 35 P C -0.004 177.263 177.300 -0.055 0.000 1.150 35 P CA 1.093 64.162 63.100 -0.053 0.000 0.837 35 P CB -0.208 31.468 31.700 -0.039 0.000 0.786 36 D N -0.216 120.157 120.400 -0.045 0.000 2.443 36 D HA 0.145 4.785 4.640 0.000 0.000 0.221 36 D C 0.859 177.132 176.300 -0.045 0.000 1.097 36 D CA -0.240 53.735 54.000 -0.042 0.000 0.865 36 D CB 0.059 40.839 40.800 -0.035 0.000 1.034 36 D HN -0.209 nan 8.370 nan 0.000 0.511 37 M N 2.214 121.784 119.600 -0.050 0.000 2.704 37 M HA 0.039 4.519 4.480 0.000 0.000 0.215 37 M C 0.066 176.342 176.300 -0.041 0.000 1.156 37 M CA 0.431 55.703 55.300 -0.048 0.000 1.002 37 M CB 0.103 32.671 32.600 -0.054 0.000 1.781 37 M HN 0.383 nan 8.290 nan 0.000 0.486 38 D N -0.298 120.078 120.400 -0.041 0.000 2.474 38 D HA 0.117 4.757 4.640 0.000 0.000 0.213 38 D C 0.306 176.579 176.300 -0.046 0.000 1.120 38 D CA 0.239 54.215 54.000 -0.040 0.000 0.836 38 D CB 0.978 41.757 40.800 -0.035 0.000 1.019 38 D HN 0.098 nan 8.370 nan 0.000 0.507 39 L N 1.148 122.342 121.223 -0.049 0.000 2.499 39 L HA 0.216 4.556 4.340 0.000 0.000 0.281 39 L C 2.150 178.974 176.870 -0.077 0.000 1.234 39 L CA 0.264 55.069 54.840 -0.058 0.000 0.839 39 L CB -0.030 41.996 42.059 -0.054 0.000 1.104 39 L HN 0.151 nan 8.230 nan 0.000 0.500 40 A N 0.937 123.703 122.820 -0.091 0.000 1.972 40 A HA -0.145 4.175 4.320 0.000 0.000 0.219 40 A C 2.288 179.764 177.584 -0.179 0.000 1.169 40 A CA 1.867 53.831 52.037 -0.123 0.000 0.635 40 A CB -0.887 18.039 19.000 -0.123 0.000 0.810 40 A HN 1.107 nan 8.150 nan 0.000 0.446 41 T N -2.507 111.940 114.554 -0.178 0.000 2.867 41 T HA -0.094 4.256 4.350 0.000 0.000 0.268 41 T C 1.658 176.268 174.700 -0.149 0.000 1.057 41 T CA 1.427 63.392 62.100 -0.225 0.000 1.136 41 T CB -0.702 68.080 68.868 -0.144 0.000 0.874 41 T HN 0.081 nan 8.240 nan 0.000 0.466 42 V N 1.688 121.545 119.914 -0.095 0.000 2.427 42 V HA -0.135 3.985 4.120 0.000 0.000 0.248 42 V C 3.029 179.089 176.094 -0.057 0.000 1.051 42 V CA 1.896 64.161 62.300 -0.058 0.000 1.048 42 V CB -0.892 30.903 31.823 -0.047 0.000 0.666 42 V HN 0.509 nan 8.190 nan 0.000 0.456 43 S N 0.287 115.939 115.700 -0.079 0.000 2.368 43 S HA -0.149 4.321 4.470 0.000 0.000 0.225 43 S C 2.243 176.797 174.600 -0.076 0.000 1.030 43 S CA 1.398 59.556 58.200 -0.070 0.000 0.999 43 S CB -0.449 62.703 63.200 -0.079 0.000 0.844 43 S HN 0.648 nan 8.310 nan 0.000 0.459 44 A N 1.468 124.199 122.820 -0.149 0.000 1.877 44 A HA -0.013 4.307 4.320 0.000 0.000 0.216 44 A C 2.117 179.726 177.584 0.042 0.000 1.186 44 A CA 1.200 53.130 52.037 -0.179 0.000 0.620 44 A CB -0.803 17.804 19.000 -0.656 0.000 0.822 44 A HN 0.443 nan 8.150 nan 0.000 0.443 45 L N -1.168 120.101 121.223 0.076 0.000 2.131 45 L HA -0.176 4.164 4.340 0.000 0.000 0.210 45 L C 2.788 179.703 176.870 0.073 0.000 1.092 45 L CA 1.658 56.582 54.840 0.140 0.000 0.759 45 L CB -0.348 41.760 42.059 0.082 0.000 0.903 45 L HN 0.458 nan 8.230 nan 0.000 0.435 46 R N 0.606 121.126 120.500 0.034 0.000 2.073 46 R HA -0.167 4.173 4.340 0.000 0.000 0.229 46 R C 2.626 178.944 176.300 0.031 0.000 1.120 46 R CA 1.660 57.774 56.100 0.023 0.000 0.967 46 R CB -0.124 30.177 30.300 0.002 0.000 0.862 46 R HN 0.217 nan 8.270 nan 0.000 0.436 47 K N 0.480 120.898 120.400 0.030 0.000 2.148 47 K HA -0.065 4.255 4.320 0.000 0.000 0.204 47 K C 1.885 178.518 176.600 0.055 0.000 1.050 47 K CA 1.576 57.883 56.287 0.034 0.000 0.942 47 K CB -0.638 31.877 32.500 0.024 0.000 0.724 47 K HN 0.277 nan 8.250 nan 0.000 0.446 48 M N -1.200 118.448 119.600 0.082 0.000 2.279 48 M HA 0.014 4.494 4.480 0.000 0.000 0.264 48 M C 1.639 177.979 176.300 0.066 0.000 1.062 48 M CA 1.528 56.876 55.300 0.081 0.000 1.099 48 M CB 0.199 32.855 32.600 0.094 0.000 1.394 48 M HN 0.661 nan 8.290 nan 0.000 0.426 49 G N -0.009 108.829 108.800 0.063 0.000 2.159 49 G HA2 -0.179 3.781 3.960 0.000 0.000 0.227 49 G HA3 -0.179 3.781 3.960 0.000 0.000 0.227 49 G C 0.001 174.949 174.900 0.080 0.000 0.986 49 G CA -0.096 45.046 45.100 0.069 0.000 0.651 49 G HN 0.301 nan 8.290 nan 0.000 0.523 50 V N 0.992 120.948 119.914 0.069 0.000 2.715 50 V HA 0.582 4.702 4.120 0.000 0.000 0.299 50 V C 1.124 177.244 176.094 0.043 0.000 1.054 50 V CA 0.540 62.880 62.300 0.066 0.000 1.077 50 V CB 0.977 32.838 31.823 0.064 0.000 0.972 50 V HN 0.846 nan 8.190 nan 0.000 0.484 51 K N 5.292 125.704 120.400 0.020 0.000 2.322 51 K HA 0.635 4.955 4.320 0.000 0.000 0.283 51 K C -0.795 175.795 176.600 -0.017 0.000 1.042 51 K CA -0.203 56.078 56.287 -0.011 0.000 0.958 51 K CB 0.213 32.678 32.500 -0.058 0.000 0.984 51 K HN 0.640 nan 8.250 nan 0.000 0.473 52 L N 1.572 122.791 121.223 -0.008 0.000 2.346 52 L HA 0.729 5.069 4.340 0.000 0.000 0.276 52 L C 0.212 177.073 176.870 -0.015 0.000 1.006 52 L CA -0.888 53.947 54.840 -0.008 0.000 0.817 52 L CB 2.624 44.679 42.059 -0.007 0.000 1.272 52 L HN 0.853 nan 8.230 nan 0.000 0.421 53 T N 1.932 116.473 114.554 -0.021 0.000 2.923 53 T HA 0.439 4.789 4.350 0.000 0.000 0.311 53 T C -2.388 172.251 174.700 -0.102 0.000 1.183 53 T CA -1.306 60.769 62.100 -0.042 0.000 1.020 53 T CB 2.089 70.968 68.868 0.017 0.000 1.165 53 T HN 0.338 nan 8.240 nan 0.000 0.482 54 P HA 0.099 nan 4.420 nan 0.000 0.236 54 P C -0.108 177.010 177.300 -0.303 0.000 1.177 54 P CA 0.415 63.329 63.100 -0.310 0.000 0.773 54 P CB -0.035 31.414 31.700 -0.419 0.000 0.878 55 H N 0.633 119.708 119.070 0.009 0.000 2.597 55 H HA 0.222 4.778 4.556 -0.000 0.000 0.303 55 H C 1.005 176.340 175.328 0.012 0.000 1.057 55 H CA -0.505 55.549 56.048 0.009 0.000 1.261 55 H CB 0.659 30.426 29.762 0.009 0.000 1.397 55 H HN -0.042 nan 8.280 nan 0.000 0.461 56 N N 2.722 121.487 118.700 0.108 0.000 2.289 56 N HA -0.150 4.590 4.740 0.000 0.000 0.184 56 N C 2.118 177.659 175.510 0.052 0.000 1.016 56 N CA 1.137 54.225 53.050 0.064 0.000 0.872 56 N CB 0.147 38.658 38.487 0.039 0.000 0.973 56 N HN 0.668 nan 8.380 nan 0.000 0.433 57 K N 1.638 122.073 120.400 0.058 0.000 2.097 57 K HA -0.090 4.230 4.320 0.000 0.000 0.205 57 K C 1.899 178.529 176.600 0.050 0.000 1.050 57 K CA 1.288 57.591 56.287 0.027 0.000 0.938 57 K CB -0.713 31.791 32.500 0.008 0.000 0.718 57 K HN 0.421 nan 8.250 nan 0.000 0.442 58 E N 0.051 120.301 120.200 0.083 0.000 2.077 58 E HA -0.120 4.230 4.350 0.000 0.000 0.193 58 E C 2.325 178.991 176.600 0.110 0.000 0.989 58 E CA 1.661 58.117 56.400 0.094 0.000 0.800 58 E CB -0.234 29.534 29.700 0.113 0.000 0.746 58 E HN 0.605 nan 8.360 nan 0.000 0.452 59 T N 1.113 115.724 114.554 0.095 0.000 2.746 59 T HA -0.128 4.222 4.350 0.000 0.000 0.267 59 T C 2.174 176.953 174.700 0.132 0.000 1.039 59 T CA 1.090 63.255 62.100 0.110 0.000 1.142 59 T CB -0.267 68.653 68.868 0.086 0.000 0.866 59 T HN -0.027 nan 8.240 nan 0.000 0.444 60 V N 1.623 121.572 119.914 0.059 0.000 2.295 60 V HA -0.232 3.888 4.120 0.000 0.000 0.246 60 V C 2.642 178.825 176.094 0.148 0.000 1.049 60 V CA 1.730 64.029 62.300 -0.001 0.000 1.024 60 V CB -0.727 31.031 31.823 -0.108 0.000 0.648 60 V HN 0.506 nan 8.190 nan 0.000 0.447 61 Q N -0.721 119.156 119.800 0.128 0.000 2.124 61 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 61 Q C 2.185 178.268 176.000 0.138 0.000 0.977 61 Q CA 2.041 57.922 55.803 0.129 0.000 0.850 61 Q CB -0.334 28.456 28.738 0.086 0.000 0.901 61 Q HN 0.881 nan 8.270 nan 0.000 0.429 62 H N -0.117 118.993 119.070 0.068 0.000 2.389 62 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 62 H C 0.078 175.436 175.328 0.049 0.000 1.081 62 H CA 1.015 57.095 56.048 0.054 0.000 1.345 62 H CB 0.327 30.123 29.762 0.057 0.000 1.393 62 H HN -0.046 nan 8.280 nan 0.000 0.520 63 S N 0.057 115.770 115.700 0.022 0.000 2.616 63 S HA 0.113 4.583 4.470 0.000 0.000 0.277 63 S C 0.162 174.745 174.600 -0.029 0.000 1.234 63 S CA -0.472 57.708 58.200 -0.034 0.000 1.028 63 S CB 1.559 64.835 63.200 0.128 0.000 0.988 63 S HN 0.422 nan 8.310 nan 0.000 0.522 64 D N 0.499 120.835 120.400 -0.106 0.000 2.566 64 D HA 0.101 4.741 4.640 0.000 0.000 0.253 64 D C 0.142 176.406 176.300 -0.059 0.000 0.992 64 D CA 0.784 54.707 54.000 -0.130 0.000 0.940 64 D CB 0.121 40.822 40.800 -0.164 0.000 1.095 64 D HN 0.257 nan 8.370 nan 0.000 0.480 65 V N 2.362 122.205 119.914 -0.117 0.000 2.370 65 V HA 0.289 4.409 4.120 0.000 0.000 0.279 65 V C -0.427 175.521 176.094 -0.244 0.000 1.029 65 V CA -0.682 61.487 62.300 -0.219 0.000 0.870 65 V CB 1.776 33.415 31.823 -0.307 0.000 0.984 65 V HN 0.017 nan 8.190 nan 0.000 0.451 66 L N 6.436 127.487 121.223 -0.286 0.000 2.316 66 L HA 0.629 4.969 4.340 0.000 0.000 0.280 66 L C -0.873 175.792 176.870 -0.343 0.000 1.006 66 L CA 0.084 54.782 54.840 -0.236 0.000 0.836 66 L CB 0.932 42.889 42.059 -0.170 0.000 1.221 66 L HN 0.433 nan 8.230 nan 0.000 0.418 67 F N 5.401 125.200 119.950 -0.250 0.000 2.410 67 F HA 0.403 4.929 4.527 -0.000 0.000 0.348 67 F C 0.078 175.863 175.800 -0.026 0.000 1.106 67 F CA -0.331 57.571 58.000 -0.164 0.000 1.163 67 F CB 0.912 39.725 39.000 -0.311 0.000 1.129 67 F HN 0.246 nan 8.300 nan 0.000 0.516 68 L N 4.379 125.710 121.223 0.180 0.000 2.261 68 L HA 0.495 4.835 4.340 0.000 0.000 0.289 68 L C 0.397 177.389 176.870 0.203 0.000 1.059 68 L CA -0.487 54.444 54.840 0.151 0.000 0.816 68 L CB 0.856 42.964 42.059 0.081 0.000 1.191 68 L HN 0.782 nan 8.230 nan 0.000 0.431 69 A N 4.166 127.115 122.820 0.215 0.000 2.855 69 A HA 0.531 4.851 4.320 0.000 0.000 0.301 69 A C -0.008 177.642 177.584 0.111 0.000 1.076 69 A CA -0.366 51.788 52.037 0.195 0.000 1.004 69 A CB 0.209 19.377 19.000 0.280 0.000 1.152 69 A HN 0.455 nan 8.150 nan 0.000 0.531 70 V N -3.324 116.637 119.914 0.078 0.000 2.994 70 V HA 0.550 4.670 4.120 0.000 0.000 0.318 70 V C 0.007 176.104 176.094 0.006 0.000 1.085 70 V CA -1.441 60.875 62.300 0.026 0.000 0.998 70 V CB 1.058 32.883 31.823 0.004 0.000 1.063 70 V HN 0.336 nan 8.190 nan 0.000 0.447 71 K N 2.182 122.556 120.400 -0.044 0.000 2.469 71 K HA 0.158 4.478 4.320 0.000 0.000 0.274 71 K C -1.749 174.811 176.600 -0.067 0.000 0.983 71 K CA -0.677 55.583 56.287 -0.045 0.000 0.974 71 K CB 0.528 32.992 32.500 -0.061 0.000 0.913 71 K HN 0.507 nan 8.250 nan 0.000 0.493 72 P HA -0.231 nan 4.420 nan 0.000 0.217 72 P C 0.871 178.227 177.300 0.093 0.000 1.151 72 P CA 1.425 64.570 63.100 0.076 0.000 0.849 72 P CB -0.067 31.701 31.700 0.113 0.000 0.787 73 H N -1.766 117.365 119.070 0.102 0.000 2.546 73 H HA 0.050 4.606 4.556 0.000 0.000 0.277 73 H C 1.448 176.921 175.328 0.242 0.000 1.004 73 H CA 0.641 56.776 56.048 0.145 0.000 1.231 73 H CB -0.597 29.243 29.762 0.131 0.000 1.382 73 H HN 0.103 nan 8.280 nan 0.000 0.580 74 I N 1.210 121.644 120.570 -0.226 0.000 2.876 74 I HA -0.128 4.042 4.170 0.000 0.000 0.264 74 I C 2.467 178.659 176.117 0.125 0.000 1.204 74 I CA 0.067 61.357 61.300 -0.017 0.000 1.485 74 I CB -0.432 37.460 38.000 -0.180 0.000 1.103 74 I HN 0.155 nan 8.210 nan 0.000 0.446 75 I N 2.191 122.800 120.570 0.065 0.000 2.113 75 I HA -0.226 3.944 4.170 0.000 0.000 0.242 75 I C -0.011 176.140 176.117 0.057 0.000 1.064 75 I CA 2.227 63.563 61.300 0.060 0.000 1.320 75 I CB -2.607 35.422 38.000 0.048 0.000 1.028 75 I HN 0.137 nan 8.210 nan 0.000 0.406 76 P HA -0.157 nan 4.420 nan 0.000 0.215 76 P C 1.941 179.171 177.300 -0.118 0.000 1.153 76 P CA 1.528 64.574 63.100 -0.090 0.000 0.853 76 P CB -0.183 31.386 31.700 -0.219 0.000 0.788 77 F N -0.101 119.867 119.950 0.030 0.000 2.102 77 F HA -0.133 4.394 4.527 0.000 0.000 0.298 77 F C 2.283 178.091 175.800 0.014 0.000 1.105 77 F CA 1.274 59.291 58.000 0.028 0.000 1.239 77 F CB -1.417 37.596 39.000 0.022 0.000 0.991 77 F HN -0.129 nan 8.300 nan 0.000 0.474 78 I N -1.965 118.713 120.570 0.179 0.000 2.439 78 I HA -0.178 3.992 4.170 0.000 0.000 0.251 78 I C 1.951 178.084 176.117 0.027 0.000 1.139 78 I CA 1.382 62.734 61.300 0.085 0.000 1.438 78 I CB -0.807 37.228 38.000 0.058 0.000 1.085 78 I HN 0.084 nan 8.210 nan 0.000 0.427 79 L N 1.053 122.293 121.223 0.027 0.000 2.083 79 L HA -0.158 4.182 4.340 0.000 0.000 0.209 79 L C 2.258 179.132 176.870 0.006 0.000 1.083 79 L CA 1.319 56.163 54.840 0.006 0.000 0.752 79 L CB -0.832 41.248 42.059 0.035 0.000 0.899 79 L HN 0.296 nan 8.230 nan 0.000 0.433 80 D N -0.286 120.148 120.400 0.056 0.000 2.144 80 D HA -0.199 4.441 4.640 0.000 0.000 0.200 80 D C 2.045 178.346 176.300 0.002 0.000 0.978 80 D CA 1.021 55.089 54.000 0.113 0.000 0.833 80 D CB 0.098 40.965 40.800 0.112 0.000 0.961 80 D HN 0.386 nan 8.370 nan 0.000 0.470 81 E N 0.283 120.483 120.200 0.000 0.000 2.072 81 E HA -0.156 4.194 4.350 0.000 0.000 0.191 81 E C 1.605 178.137 176.600 -0.113 0.000 0.985 81 E CA 0.903 57.293 56.400 -0.017 0.000 0.801 81 E CB 0.172 29.891 29.700 0.031 0.000 0.750 81 E HN 0.294 nan 8.360 nan 0.000 0.452 82 I N -3.056 117.414 120.570 -0.166 0.000 4.154 82 I HA 0.389 4.559 4.170 0.000 0.000 0.334 82 I C 1.643 177.541 176.117 -0.365 0.000 1.371 82 I CA 0.125 61.297 61.300 -0.213 0.000 1.110 82 I CB 0.148 38.067 38.000 -0.135 0.000 1.085 82 I HN -0.017 nan 8.210 nan 0.000 0.398 83 G N 1.571 110.013 108.800 -0.597 0.000 2.469 83 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 83 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 83 G C 1.611 175.944 174.900 -0.945 0.000 1.150 83 G CA 1.059 45.618 45.100 -0.902 0.000 0.763 83 G HN 0.617 nan 8.290 nan 0.000 0.561 84 A N 0.261 122.438 122.820 -1.071 0.000 2.119 84 A HA 0.073 4.393 4.320 0.000 0.000 0.217 84 A C 1.832 179.314 177.584 -0.170 0.000 1.153 84 A CA 1.652 53.455 52.037 -0.391 0.000 0.692 84 A CB -0.074 18.816 19.000 -0.183 0.000 0.799 84 A HN 0.314 nan 8.150 nan 0.000 0.458 85 D N -0.635 119.648 120.400 -0.196 0.000 2.350 85 D HA 0.114 4.754 4.640 0.000 0.000 0.213 85 D C -0.072 176.201 176.300 -0.045 0.000 1.031 85 D CA -0.025 53.922 54.000 -0.090 0.000 0.861 85 D CB 0.144 40.890 40.800 -0.089 0.000 0.926 85 D HN 0.234 nan 8.370 nan 0.000 0.520 86 I N 2.091 122.607 120.570 -0.090 0.000 2.692 86 I HA -0.026 4.144 4.170 0.000 0.000 0.284 86 I C 0.911 177.115 176.117 0.146 0.000 1.159 86 I CA -0.069 61.224 61.300 -0.011 0.000 1.423 86 I CB 0.454 38.411 38.000 -0.072 0.000 1.380 86 I HN -0.202 nan 8.210 nan 0.000 0.580 87 E N 4.059 124.478 120.200 0.364 0.000 2.355 87 E HA 0.246 4.596 4.350 0.000 0.000 0.261 87 E C 0.204 176.833 176.600 0.048 0.000 0.943 87 E CA -0.598 55.876 56.400 0.123 0.000 0.806 87 E CB 0.890 30.583 29.700 -0.011 0.000 1.286 87 E HN 0.396 nan 8.360 nan 0.000 0.424 88 D N 0.694 121.082 120.400 -0.020 0.000 2.182 88 D HA -0.170 4.470 4.640 0.000 0.000 0.201 88 D C 1.787 178.047 176.300 -0.067 0.000 0.986 88 D CA 1.181 55.160 54.000 -0.034 0.000 0.847 88 D CB -0.027 40.749 40.800 -0.041 0.000 0.942 88 D HN 0.432 nan 8.370 nan 0.000 0.467 89 R N 0.211 120.623 120.500 -0.147 0.000 2.189 89 R HA -0.025 4.315 4.340 0.000 0.000 0.218 89 R C 0.384 176.564 176.300 -0.199 0.000 1.074 89 R CA 0.427 56.407 56.100 -0.200 0.000 0.991 89 R CB -0.643 29.488 30.300 -0.280 0.000 0.883 89 R HN 0.223 nan 8.270 nan 0.000 0.457 90 H N 0.608 119.634 119.070 -0.073 0.000 2.803 90 H HA 0.240 4.796 4.556 -0.000 0.000 0.330 90 H C -0.395 174.875 175.328 -0.096 0.000 1.057 90 H CA -0.264 55.730 56.048 -0.090 0.000 1.458 90 H CB 1.007 30.722 29.762 -0.080 0.000 1.470 90 H HN 0.063 nan 8.280 nan 0.000 0.560 91 I N 4.252 124.825 120.570 0.003 0.000 2.330 91 I HA 0.130 4.301 4.170 0.000 0.000 0.289 91 I C -0.517 175.526 176.117 -0.124 0.000 1.001 91 I CA -0.681 60.576 61.300 -0.073 0.000 1.193 91 I CB 1.269 39.187 38.000 -0.138 0.000 1.345 91 I HN 0.279 nan 8.210 nan 0.000 0.461 92 V N 7.613 127.467 119.914 -0.101 0.000 2.364 92 V HA 0.223 4.343 4.120 0.000 0.000 0.272 92 V C 0.138 176.144 176.094 -0.147 0.000 1.036 92 V CA -0.556 61.665 62.300 -0.132 0.000 0.880 92 V CB 1.419 33.194 31.823 -0.080 0.000 0.991 92 V HN 0.408 nan 8.190 nan 0.000 0.460 93 V N 4.330 124.100 119.914 -0.239 0.000 2.311 93 V HA 0.323 4.443 4.120 0.000 0.000 0.275 93 V C 0.451 176.523 176.094 -0.037 0.000 1.022 93 V CA -0.200 61.978 62.300 -0.204 0.000 0.830 93 V CB 1.397 32.924 31.823 -0.494 0.000 1.012 93 V HN 0.843 nan 8.190 nan 0.000 0.452 94 S N 3.207 118.923 115.700 0.027 0.000 2.513 94 S HA 0.185 4.655 4.470 0.000 0.000 0.276 94 S C 0.762 175.440 174.600 0.129 0.000 1.254 94 S CA -0.462 57.786 58.200 0.079 0.000 1.053 94 S CB 0.638 63.874 63.200 0.059 0.000 0.958 94 S HN 0.838 nan 8.310 nan 0.000 0.491 95 C N 4.264 123.663 119.300 0.165 0.000 3.038 95 C HA 0.524 4.984 4.460 0.000 0.000 0.279 95 C C 1.342 176.403 174.990 0.118 0.000 1.276 95 C CA -0.434 58.685 59.018 0.168 0.000 1.697 95 C CB -1.652 26.215 27.740 0.213 0.000 2.032 95 C HN 0.926 nan 8.230 nan 0.000 0.636 96 A N 1.454 124.334 122.820 0.100 0.000 2.450 96 A HA 0.581 4.901 4.320 0.000 0.000 0.255 96 A C 0.642 178.270 177.584 0.073 0.000 1.096 96 A CA 0.254 52.340 52.037 0.081 0.000 0.778 96 A CB 0.129 19.171 19.000 0.071 0.000 1.031 96 A HN 0.657 nan 8.150 nan 0.000 0.494 97 A N 1.878 124.738 122.820 0.068 0.000 2.546 97 A HA 0.468 4.788 4.320 0.000 0.000 0.243 97 A C 1.734 179.354 177.584 0.061 0.000 1.063 97 A CA 0.859 52.933 52.037 0.061 0.000 0.757 97 A CB -0.693 18.342 19.000 0.058 0.000 0.991 97 A HN 2.750 nan 8.150 nan 0.000 0.503 98 G N 1.076 109.908 108.800 0.054 0.000 2.347 98 G HA2 -0.242 3.718 3.960 0.000 0.000 0.247 98 G HA3 -0.242 3.718 3.960 0.000 0.000 0.247 98 G C 0.404 175.332 174.900 0.047 0.000 1.037 98 G CA 0.267 45.397 45.100 0.049 0.000 0.622 98 G HN 1.564 nan 8.290 nan 0.000 0.521 99 V N 3.521 123.466 119.914 0.052 0.000 2.479 99 V HA 0.459 4.579 4.120 0.000 0.000 0.281 99 V C 1.312 177.431 176.094 0.041 0.000 1.031 99 V CA 0.404 62.733 62.300 0.047 0.000 1.038 99 V CB 0.657 32.511 31.823 0.052 0.000 0.981 99 V HN 0.783 nan 8.190 nan 0.000 0.478 100 T N 2.622 117.197 114.554 0.034 0.000 2.913 100 T HA 0.401 4.751 4.350 0.000 0.000 0.297 100 T C 1.287 176.004 174.700 0.029 0.000 1.029 100 T CA -0.503 61.615 62.100 0.029 0.000 1.104 100 T CB 0.864 69.745 68.868 0.022 0.000 0.964 100 T HN 0.351 nan 8.240 nan 0.000 0.532 101 I N 1.823 122.410 120.570 0.027 0.000 2.208 101 I HA -0.251 3.919 4.170 0.000 0.000 0.245 101 I C 2.961 179.094 176.117 0.026 0.000 1.097 101 I CA 1.862 63.178 61.300 0.026 0.000 1.363 101 I CB -0.576 37.436 38.000 0.019 0.000 1.051 101 I HN 0.922 nan 8.210 nan 0.000 0.413 102 S N 0.485 116.196 115.700 0.019 0.000 2.370 102 S HA -0.231 4.239 4.470 0.000 0.000 0.226 102 S C 2.181 176.796 174.600 0.024 0.000 1.033 102 S CA 1.474 59.686 58.200 0.020 0.000 1.011 102 S CB -0.933 62.275 63.200 0.012 0.000 0.852 102 S HN 0.588 nan 8.310 nan 0.000 0.457 103 S N 2.271 117.984 115.700 0.022 0.000 2.382 103 S HA -0.010 4.460 4.470 0.000 0.000 0.228 103 S C 1.903 176.519 174.600 0.026 0.000 1.027 103 S CA 1.117 59.329 58.200 0.020 0.000 0.991 103 S CB -0.922 62.289 63.200 0.018 0.000 0.823 103 S HN 0.598 nan 8.310 nan 0.000 0.469 104 I N 1.725 122.315 120.570 0.033 0.000 2.233 104 I HA -0.104 4.066 4.170 0.000 0.000 0.243 104 I C 2.905 179.053 176.117 0.052 0.000 1.093 104 I CA 1.500 62.823 61.300 0.039 0.000 1.380 104 I CB -0.441 37.580 38.000 0.036 0.000 1.067 104 I HN 0.348 nan 8.210 nan 0.000 0.413 105 E N 0.506 120.741 120.200 0.058 0.000 2.110 105 E HA -0.255 4.095 4.350 0.000 0.000 0.193 105 E C 2.328 178.970 176.600 0.070 0.000 0.988 105 E CA 1.421 57.870 56.400 0.082 0.000 0.804 105 E CB -0.050 29.713 29.700 0.105 0.000 0.745 105 E HN 0.179 nan 8.360 nan 0.000 0.458 106 K N 1.055 121.483 120.400 0.048 0.000 2.026 106 K HA -0.159 4.161 4.320 0.000 0.000 0.208 106 K C 1.938 178.553 176.600 0.023 0.000 1.048 106 K CA 1.270 57.574 56.287 0.028 0.000 0.929 106 K CB -0.189 32.319 32.500 0.013 0.000 0.713 106 K HN 0.036 nan 8.250 nan 0.000 0.439 107 K N 0.522 120.948 120.400 0.043 0.000 2.026 107 K HA 0.013 4.333 4.320 0.000 0.000 0.208 107 K C 2.344 179.049 176.600 0.176 0.000 1.048 107 K CA 1.757 58.092 56.287 0.081 0.000 0.929 107 K CB -0.592 31.962 32.500 0.090 0.000 0.713 107 K HN 0.333 nan 8.250 nan 0.000 0.439 108 L N 0.827 122.151 121.223 0.168 0.000 2.109 108 L HA -0.084 4.256 4.340 0.000 0.000 0.207 108 L C 2.353 179.342 176.870 0.198 0.000 1.086 108 L CA 0.745 55.725 54.840 0.234 0.000 0.760 108 L CB -0.356 41.772 42.059 0.114 0.000 0.910 108 L HN 0.053 nan 8.230 nan 0.000 0.437 109 S N -0.040 115.709 115.700 0.082 0.000 2.469 109 S HA -0.127 4.343 4.470 0.000 0.000 0.238 109 S C 2.092 176.671 174.600 -0.034 0.000 0.998 109 S CA 0.968 59.180 58.200 0.019 0.000 0.957 109 S CB -0.147 63.058 63.200 0.009 0.000 0.764 109 S HN 0.482 nan 8.310 nan 0.000 0.514 110 A N 0.066 122.821 122.820 -0.108 0.000 2.019 110 A HA 0.017 4.337 4.320 0.000 0.000 0.219 110 A C 1.596 178.933 177.584 -0.413 0.000 1.164 110 A CA 1.159 53.003 52.037 -0.321 0.000 0.644 110 A CB -0.483 18.199 19.000 -0.530 0.000 0.805 110 A HN 0.534 nan 8.150 nan 0.000 0.449 111 F N -1.695 118.244 119.950 -0.019 0.000 2.383 111 F HA 0.343 4.870 4.527 0.000 0.000 0.287 111 F C 1.229 177.017 175.800 -0.021 0.000 1.069 111 F CA 0.564 58.554 58.000 -0.017 0.000 1.402 111 F CB 0.317 39.309 39.000 -0.014 0.000 1.116 111 F HN -0.013 nan 8.300 nan 0.000 0.549 112 R N 0.715 121.311 120.500 0.159 0.000 2.548 112 R HA 0.330 4.670 4.340 0.000 0.000 0.280 112 R C -2.992 173.309 176.300 0.002 0.000 1.061 112 R CA -1.928 54.210 56.100 0.064 0.000 0.915 112 R CB 1.981 32.321 30.300 0.066 0.000 1.210 112 R HN -0.219 nan 8.270 nan 0.000 0.442 113 P HA 0.148 nan 4.420 nan 0.000 0.276 113 P C -0.707 176.467 177.300 -0.211 0.000 1.252 113 P CA 0.112 63.142 63.100 -0.117 0.000 0.802 113 P CB 0.986 32.624 31.700 -0.103 0.000 1.035 114 A N -0.560 121.973 122.820 -0.479 0.000 2.739 114 A HA -0.098 4.222 4.320 0.000 0.000 0.296 114 A C -1.781 175.627 177.584 -0.293 0.000 1.488 114 A CA -0.127 51.444 52.037 -0.777 0.000 0.746 114 A CB -2.802 15.954 19.000 -0.407 0.000 1.047 114 A HN 0.525 nan 8.150 nan 0.000 0.477 115 P HA 0.261 nan 4.420 nan 0.000 0.268 115 P C -0.155 177.200 177.300 0.093 0.000 1.205 115 P CA 0.243 63.349 63.100 0.011 0.000 0.771 115 P CB 0.382 32.108 31.700 0.043 0.000 0.858 116 R N 1.725 122.262 120.500 0.062 0.000 2.205 116 R HA 0.428 4.768 4.340 0.000 0.000 0.342 116 R C -0.459 175.859 176.300 0.030 0.000 1.058 116 R CA -0.538 55.598 56.100 0.060 0.000 0.904 116 R CB 0.498 30.812 30.300 0.025 0.000 1.089 116 R HN 0.270 nan 8.270 nan 0.000 0.471 117 V N 5.480 125.419 119.914 0.042 0.000 2.604 117 V HA 0.508 4.628 4.120 0.000 0.000 0.305 117 V C -0.039 176.063 176.094 0.013 0.000 1.043 117 V CA -0.737 61.575 62.300 0.019 0.000 0.888 117 V CB 2.067 33.915 31.823 0.041 0.000 0.995 117 V HN 0.632 nan 8.190 nan 0.000 0.429 118 I N 4.221 124.789 120.570 -0.004 0.000 2.533 118 I HA 0.553 4.723 4.170 0.000 0.000 0.290 118 I C -0.221 175.922 176.117 0.043 0.000 1.056 118 I CA -0.644 60.671 61.300 0.026 0.000 1.057 118 I CB 2.187 40.179 38.000 -0.015 0.000 1.240 118 I HN 0.555 nan 8.210 nan 0.000 0.423 119 R N 5.566 126.115 120.500 0.082 0.000 2.346 119 R HA 0.684 5.024 4.340 0.000 0.000 0.311 119 R C -0.890 175.492 176.300 0.137 0.000 0.983 119 R CA -0.325 55.829 56.100 0.089 0.000 0.880 119 R CB 1.482 31.824 30.300 0.069 0.000 1.100 119 R HN 0.896 nan 8.270 nan 0.000 0.453 120 C N 3.718 123.104 119.300 0.143 0.000 2.779 120 C HA 0.822 5.282 4.460 0.000 0.000 0.314 120 C C -0.885 174.186 174.990 0.134 0.000 1.231 120 C CA -1.126 57.995 59.018 0.172 0.000 1.652 120 C CB 1.548 29.416 27.740 0.213 0.000 2.198 120 C HN 0.882 nan 8.230 nan 0.000 0.483 121 M N 3.085 122.758 119.600 0.121 0.000 2.263 121 M HA 0.679 5.159 4.480 0.000 0.000 0.295 121 M C -0.195 176.161 176.300 0.093 0.000 1.028 121 M CA 0.130 55.487 55.300 0.094 0.000 0.921 121 M CB 1.419 34.062 32.600 0.071 0.000 1.601 121 M HN 1.178 nan 8.290 nan 0.000 0.440 122 T N 2.472 117.071 114.554 0.076 0.000 2.604 122 T HA 0.898 5.248 4.350 0.000 0.000 0.267 122 T C -1.403 173.313 174.700 0.027 0.000 0.923 122 T CA -0.411 61.724 62.100 0.058 0.000 1.077 122 T CB 0.938 69.837 68.868 0.052 0.000 1.392 122 T HN 0.921 nan 8.240 nan 0.000 0.531 123 N N -1.252 117.451 118.700 0.005 0.000 3.020 123 N HA 0.311 5.051 4.740 0.000 0.000 0.248 123 N C 0.282 175.781 175.510 -0.018 0.000 1.480 123 N CA -0.483 52.560 53.050 -0.010 0.000 0.874 123 N CB 0.441 38.913 38.487 -0.026 0.000 1.433 123 N HN 0.371 nan 8.380 nan 0.000 0.530 124 T N -0.064 114.490 114.554 0.000 0.000 2.833 124 T HA 0.049 4.399 4.350 0.000 0.000 0.269 124 T C -1.237 173.469 174.700 0.010 0.000 1.054 124 T CA 1.577 63.687 62.100 0.017 0.000 1.135 124 T CB -0.968 67.949 68.868 0.081 0.000 0.869 124 T HN 0.506 nan 8.240 nan 0.000 0.466 125 P HA -0.045 nan 4.420 nan 0.000 0.229 125 P C 1.542 178.825 177.300 -0.029 0.000 1.150 125 P CA 0.461 63.569 63.100 0.013 0.000 0.765 125 P CB -0.528 31.180 31.700 0.013 0.000 0.783 126 V N -3.348 116.526 119.914 -0.068 0.000 2.546 126 V HA -0.240 3.880 4.120 0.000 0.000 0.254 126 V C 2.063 178.055 176.094 -0.170 0.000 1.076 126 V CA 1.845 64.065 62.300 -0.132 0.000 1.087 126 V CB -1.858 29.833 31.823 -0.221 0.000 0.674 126 V HN 0.048 nan 8.190 nan 0.000 0.470 127 V N 1.183 121.003 119.914 -0.156 0.000 2.568 127 V HA -0.135 3.985 4.120 0.000 0.000 0.253 127 V C 2.007 178.038 176.094 -0.105 0.000 1.072 127 V CA 2.291 64.487 62.300 -0.173 0.000 1.084 127 V CB 0.198 31.953 31.823 -0.114 0.000 0.676 127 V HN 0.781 nan 8.190 nan 0.000 0.469 128 V N -2.816 117.066 119.914 -0.053 0.000 3.176 128 V HA 0.482 4.602 4.120 0.000 0.000 0.332 128 V C 0.937 177.020 176.094 -0.017 0.000 1.414 128 V CA 0.029 62.315 62.300 -0.024 0.000 1.133 128 V CB -0.404 31.424 31.823 0.008 0.000 1.088 128 V HN 0.584 nan 8.190 nan 0.000 0.473 129 R N 0.379 120.857 120.500 -0.038 0.000 3.651 129 R HA -0.139 4.201 4.340 0.000 0.000 0.292 129 R C -0.096 176.213 176.300 0.014 0.000 1.161 129 R CA 1.093 57.183 56.100 -0.016 0.000 0.787 129 R CB -1.567 28.734 30.300 0.001 0.000 1.249 129 R HN 0.653 nan 8.270 nan 0.000 0.476 130 E N -0.136 120.072 120.200 0.013 0.000 3.575 130 E HA 0.161 4.511 4.350 0.000 0.000 0.201 130 E C 0.720 177.342 176.600 0.035 0.000 0.999 130 E CA 0.326 56.748 56.400 0.036 0.000 1.315 130 E CB 0.971 30.691 29.700 0.033 0.000 1.146 130 E HN 0.432 nan 8.360 nan 0.000 0.453 131 G N 0.597 109.415 108.800 0.029 0.000 2.634 131 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 131 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 131 G C -0.342 174.616 174.900 0.097 0.000 1.205 131 G CA -0.175 44.945 45.100 0.034 0.000 0.884 131 G HN 0.179 nan 8.290 nan 0.000 0.549 132 A N 0.536 123.417 122.820 0.102 0.000 2.310 132 A HA 0.713 5.033 4.320 0.000 0.000 0.304 132 A C -0.051 177.626 177.584 0.156 0.000 1.231 132 A CA -0.469 51.684 52.037 0.193 0.000 0.799 132 A CB 1.136 20.225 19.000 0.148 0.000 1.162 132 A HN 0.619 nan 8.150 nan 0.000 0.486 133 T N 2.117 116.761 114.554 0.150 0.000 2.824 133 T HA 0.622 4.972 4.350 0.000 0.000 0.282 133 T C -0.096 174.647 174.700 0.073 0.000 0.993 133 T CA -0.422 61.738 62.100 0.100 0.000 0.967 133 T CB 1.378 70.301 68.868 0.091 0.000 0.960 133 T HN 1.309 nan 8.240 nan 0.000 0.441 134 V N 1.474 121.449 119.914 0.102 0.000 2.960 134 V HA 0.982 5.102 4.120 0.000 0.000 0.315 134 V C -1.445 174.740 176.094 0.152 0.000 1.087 134 V CA -1.245 61.093 62.300 0.063 0.000 0.982 134 V CB 1.507 33.347 31.823 0.028 0.000 1.039 134 V HN 0.946 nan 8.190 nan 0.000 0.437 135 Y N 1.007 121.307 120.300 -0.000 0.000 2.571 135 Y HA 0.964 5.514 4.550 0.000 0.000 0.341 135 Y C -0.546 175.354 175.900 0.000 0.000 1.076 135 Y CA -0.841 57.264 58.100 0.009 0.000 1.029 135 Y CB 1.423 39.888 38.460 0.009 0.000 1.308 135 Y HN 1.095 nan 8.280 nan 0.000 0.461 136 A N 1.817 124.684 122.820 0.079 0.000 2.355 136 A HA 0.710 5.030 4.320 0.000 0.000 0.317 136 A C -0.337 177.325 177.584 0.131 0.000 1.094 136 A CA -0.474 51.574 52.037 0.018 0.000 0.764 136 A CB 0.809 19.807 19.000 -0.003 0.000 1.230 136 A HN 1.058 nan 8.150 nan 0.000 0.448 137 T N 0.545 115.165 114.554 0.110 0.000 2.856 137 T HA 0.589 4.939 4.350 0.000 0.000 0.292 137 T C 0.715 175.432 174.700 0.028 0.000 0.980 137 T CA 0.115 62.272 62.100 0.095 0.000 1.091 137 T CB 1.211 70.137 68.868 0.096 0.000 0.936 137 T HN 1.154 nan 8.240 nan 0.000 0.503 138 G N 1.738 110.547 108.800 0.016 0.000 2.653 138 G HA2 0.331 4.291 3.960 0.000 0.000 0.265 138 G HA3 0.331 4.291 3.960 0.000 0.000 0.265 138 G C 1.035 175.881 174.900 -0.090 0.000 1.237 138 G CA -0.321 44.765 45.100 -0.023 0.000 0.946 138 G HN 0.789 nan 8.290 nan 0.000 0.522 139 T N 0.135 114.564 114.554 -0.208 0.000 2.720 139 T HA -0.134 4.216 4.350 0.000 0.000 0.268 139 T C 1.424 175.845 174.700 -0.465 0.000 1.037 139 T CA 1.667 63.517 62.100 -0.417 0.000 1.144 139 T CB -0.244 68.201 68.868 -0.704 0.000 0.864 139 T HN 0.602 nan 8.240 nan 0.000 0.444 140 H N 0.101 119.174 119.070 0.005 0.000 2.542 140 H HA 0.615 5.171 4.556 0.000 0.000 0.283 140 H C 0.790 176.117 175.328 -0.002 0.000 1.059 140 H CA -0.398 55.651 56.048 0.002 0.000 1.162 140 H CB -0.197 29.567 29.762 0.002 0.000 1.539 140 H HN 0.304 nan 8.280 nan 0.000 0.543 141 A N 1.899 124.750 122.820 0.050 0.000 2.520 141 A HA 0.096 4.416 4.320 0.000 0.000 0.245 141 A C 0.596 178.194 177.584 0.022 0.000 1.072 141 A CA -0.201 51.855 52.037 0.031 0.000 0.761 141 A CB 0.365 19.376 19.000 0.019 0.000 1.004 141 A HN 0.383 nan 8.150 nan 0.000 0.499 142 Q N 1.193 121.001 119.800 0.013 0.000 2.382 142 Q HA 0.258 4.598 4.340 0.000 0.000 0.229 142 Q C 1.206 177.207 176.000 0.002 0.000 1.006 142 Q CA -0.474 55.333 55.803 0.006 0.000 0.916 142 Q CB 0.734 29.469 28.738 -0.004 0.000 1.235 142 Q HN 0.549 nan 8.270 nan 0.000 0.512 143 V N 0.241 120.156 119.914 0.002 0.000 2.358 143 V HA -0.230 3.890 4.120 0.000 0.000 0.246 143 V C 1.942 178.035 176.094 -0.002 0.000 1.047 143 V CA 1.873 64.176 62.300 0.005 0.000 1.035 143 V CB -0.535 31.290 31.823 0.004 0.000 0.658 143 V HN 0.665 nan 8.190 nan 0.000 0.452 144 E N -0.333 119.859 120.200 -0.014 0.000 2.338 144 E HA -0.189 4.161 4.350 0.000 0.000 0.197 144 E C 1.868 178.440 176.600 -0.046 0.000 1.007 144 E CA 1.014 57.398 56.400 -0.028 0.000 0.849 144 E CB -0.450 29.231 29.700 -0.032 0.000 0.774 144 E HN 0.776 nan 8.360 nan 0.000 0.506 145 D N -0.127 120.246 120.400 -0.045 0.000 2.097 145 D HA -0.071 4.569 4.640 0.000 0.000 0.197 145 D C 2.177 178.417 176.300 -0.100 0.000 0.984 145 D CA 1.458 55.416 54.000 -0.071 0.000 0.826 145 D CB -0.807 39.961 40.800 -0.053 0.000 0.973 145 D HN 0.441 nan 8.370 nan 0.000 0.460 146 G N 0.186 108.957 108.800 -0.049 0.000 2.408 146 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 146 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 146 G C 1.782 176.624 174.900 -0.096 0.000 1.150 146 G CA 0.726 45.801 45.100 -0.042 0.000 0.776 146 G HN 0.217 nan 8.290 nan 0.000 0.542 147 R N -0.044 120.431 120.500 -0.041 0.000 2.075 147 R HA 0.043 4.383 4.340 0.000 0.000 0.232 147 R C 2.618 178.865 176.300 -0.088 0.000 1.126 147 R CA 1.508 57.584 56.100 -0.039 0.000 0.963 147 R CB -1.067 29.221 30.300 -0.020 0.000 0.858 147 R HN 0.439 nan 8.270 nan 0.000 0.435 148 L N 0.478 121.637 121.223 -0.107 0.000 2.042 148 L HA 0.040 4.380 4.340 0.000 0.000 0.210 148 L C 2.410 179.180 176.870 -0.167 0.000 1.076 148 L CA 2.725 57.490 54.840 -0.124 0.000 0.749 148 L CB -0.779 41.205 42.059 -0.124 0.000 0.893 148 L HN 0.431 nan 8.230 nan 0.000 0.432 149 M N -0.345 119.107 119.600 -0.246 0.000 2.132 149 M HA -0.185 4.295 4.480 0.000 0.000 0.263 149 M C 2.227 178.330 176.300 -0.328 0.000 1.065 149 M CA 2.001 57.105 55.300 -0.328 0.000 1.122 149 M CB -0.394 31.895 32.600 -0.518 0.000 1.365 149 M HN 0.460 nan 8.290 nan 0.000 0.411 150 E N -0.753 119.234 120.200 -0.356 0.000 2.106 150 E HA -0.232 4.118 4.350 0.000 0.000 0.192 150 E C 2.010 178.570 176.600 -0.067 0.000 0.984 150 E CA 1.348 57.652 56.400 -0.160 0.000 0.806 150 E CB -0.085 29.617 29.700 0.003 0.000 0.750 150 E HN 0.675 nan 8.360 nan 0.000 0.458 151 Q N -0.010 119.747 119.800 -0.071 0.000 2.061 151 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 151 Q C 2.337 178.320 176.000 -0.028 0.000 0.984 151 Q CA 1.474 57.252 55.803 -0.042 0.000 0.846 151 Q CB -0.150 28.556 28.738 -0.053 0.000 0.902 151 Q HN 0.292 nan 8.270 nan 0.000 0.421 152 L N 0.388 121.576 121.223 -0.058 0.000 2.027 152 L HA -0.144 4.196 4.340 0.000 0.000 0.206 152 L C 1.976 178.929 176.870 0.139 0.000 1.074 152 L CA 1.604 56.410 54.840 -0.058 0.000 0.745 152 L CB -0.367 41.585 42.059 -0.178 0.000 0.898 152 L HN 0.174 nan 8.230 nan 0.000 0.433 153 L N -1.200 120.112 121.223 0.148 0.000 2.217 153 L HA -0.113 4.227 4.340 0.000 0.000 0.211 153 L C 2.354 179.302 176.870 0.131 0.000 1.107 153 L CA 0.885 55.858 54.840 0.222 0.000 0.783 153 L CB -0.415 41.736 42.059 0.153 0.000 0.919 153 L HN 0.191 nan 8.230 nan 0.000 0.442 154 S N -0.602 115.140 115.700 0.069 0.000 2.442 154 S HA -0.147 4.323 4.470 0.000 0.000 0.236 154 S C 2.134 176.780 174.600 0.076 0.000 1.007 154 S CA 1.283 59.511 58.200 0.047 0.000 0.965 154 S CB -0.203 63.008 63.200 0.019 0.000 0.773 154 S HN 0.635 nan 8.310 nan 0.000 0.504 155 S N 1.183 116.949 115.700 0.110 0.000 2.474 155 S HA -0.032 4.438 4.470 0.000 0.000 0.235 155 S C 1.403 176.070 174.600 0.112 0.000 0.997 155 S CA 0.832 59.102 58.200 0.117 0.000 0.949 155 S CB -0.340 62.949 63.200 0.148 0.000 0.766 155 S HN 0.483 nan 8.310 nan 0.000 0.517 156 V N -3.136 116.840 119.914 0.104 0.000 3.253 156 V HA 0.793 4.913 4.120 0.000 0.000 0.320 156 V C 0.664 176.773 176.094 0.026 0.000 1.442 156 V CA -0.060 62.254 62.300 0.024 0.000 1.097 156 V CB -0.437 31.325 31.823 -0.101 0.000 1.008 156 V HN 0.731 nan 8.190 nan 0.000 0.463 157 G N 0.183 109.023 108.800 0.066 0.000 2.350 157 G HA2 0.249 4.209 3.960 0.000 0.000 0.276 157 G HA3 0.249 4.209 3.960 0.000 0.000 0.276 157 G C -1.270 173.717 174.900 0.144 0.000 1.313 157 G CA -0.360 44.800 45.100 0.100 0.000 0.903 157 G HN 0.371 nan 8.290 nan 0.000 0.490 158 F N 0.663 120.635 119.950 0.038 0.000 2.529 158 F HA 0.576 5.103 4.527 -0.000 0.000 0.365 158 F C 0.467 176.307 175.800 0.067 0.000 1.102 158 F CA -0.360 57.666 58.000 0.043 0.000 1.271 158 F CB 0.717 39.735 39.000 0.028 0.000 1.120 158 F HN 0.574 nan 8.300 nan 0.000 0.579 159 C N 6.140 124.993 119.300 -0.745 0.000 2.608 159 C HA 0.746 5.206 4.460 0.000 0.000 0.325 159 C C -0.610 173.953 174.990 -0.711 0.000 1.147 159 C CA -0.071 58.621 59.018 -0.544 0.000 1.359 159 C CB 0.870 28.534 27.740 -0.127 0.000 1.912 159 C HN 1.035 nan 8.230 nan 0.000 0.466 160 T N 3.068 117.324 114.554 -0.496 0.000 2.894 160 T HA 0.396 4.746 4.350 0.000 0.000 0.309 160 T C -1.294 173.186 174.700 -0.366 0.000 1.208 160 T CA -0.254 61.651 62.100 -0.326 0.000 1.016 160 T CB 1.659 70.361 68.868 -0.276 0.000 1.192 160 T HN 0.872 nan 8.240 nan 0.000 0.491 161 E N 1.813 121.702 120.200 -0.519 0.000 2.331 161 E HA 0.547 4.897 4.350 0.000 0.000 0.272 161 E C -0.488 175.862 176.600 -0.416 0.000 1.036 161 E CA -0.607 55.250 56.400 -0.906 0.000 0.864 161 E CB 0.805 30.097 29.700 -0.680 0.000 1.035 161 E HN 0.511 nan 8.360 nan 0.000 0.408 162 V N 0.621 120.319 119.914 -0.361 0.000 3.078 162 V HA 0.452 4.572 4.120 0.000 0.000 0.311 162 V C -0.469 175.546 176.094 -0.133 0.000 1.138 162 V CA -1.193 61.005 62.300 -0.171 0.000 1.007 162 V CB 1.797 33.562 31.823 -0.097 0.000 1.045 162 V HN 0.583 nan 8.190 nan 0.000 0.432 163 E N 1.388 121.541 120.200 -0.078 0.000 2.452 163 E HA 0.012 4.362 4.350 0.000 0.000 0.261 163 E C 0.922 177.499 176.600 -0.038 0.000 0.987 163 E CA 0.656 57.026 56.400 -0.051 0.000 0.926 163 E CB 1.017 30.697 29.700 -0.032 0.000 0.934 163 E HN 0.962 nan 8.360 nan 0.000 0.452 164 E N 2.129 122.313 120.200 -0.026 0.000 2.160 164 E HA -0.238 4.112 4.350 0.000 0.000 0.195 164 E C 0.885 177.484 176.600 -0.002 0.000 0.991 164 E CA 1.419 57.814 56.400 -0.009 0.000 0.810 164 E CB 0.214 29.913 29.700 -0.001 0.000 0.742 164 E HN 0.461 nan 8.360 nan 0.000 0.466 165 D N -0.032 120.365 120.400 -0.005 0.000 2.378 165 D HA -0.167 4.473 4.640 0.000 0.000 0.222 165 D C 1.673 177.975 176.300 0.004 0.000 0.980 165 D CA 0.577 54.577 54.000 0.001 0.000 0.907 165 D CB -0.299 40.500 40.800 -0.001 0.000 0.899 165 D HN 0.343 nan 8.370 nan 0.000 0.527 166 L N -0.285 120.939 121.223 0.001 0.000 2.529 166 L HA 0.209 4.549 4.340 0.000 0.000 0.223 166 L C 2.278 179.156 176.870 0.014 0.000 1.113 166 L CA -0.015 54.829 54.840 0.006 0.000 0.861 166 L CB -0.068 41.992 42.059 0.001 0.000 1.012 166 L HN -0.025 nan 8.230 nan 0.000 0.461 167 I N 0.220 120.800 120.570 0.016 0.000 2.315 167 I HA -0.244 3.926 4.170 0.000 0.000 0.248 167 I C 1.954 178.091 176.117 0.032 0.000 1.117 167 I CA 1.096 62.412 61.300 0.027 0.000 1.404 167 I CB -0.281 37.738 38.000 0.032 0.000 1.071 167 I HN 0.248 nan 8.210 nan 0.000 0.419 168 D N 1.394 121.812 120.400 0.029 0.000 2.123 168 D HA -0.161 4.479 4.640 0.000 0.000 0.196 168 D C 2.261 178.580 176.300 0.033 0.000 0.992 168 D CA 1.601 55.620 54.000 0.032 0.000 0.833 168 D CB -0.156 40.661 40.800 0.029 0.000 0.954 168 D HN 0.349 nan 8.370 nan 0.000 0.455 169 A N 0.555 123.392 122.820 0.029 0.000 1.898 169 A HA -0.117 4.203 4.320 0.000 0.000 0.216 169 A C 2.529 180.134 177.584 0.035 0.000 1.181 169 A CA 1.101 53.156 52.037 0.030 0.000 0.620 169 A CB -0.737 18.277 19.000 0.023 0.000 0.819 169 A HN 0.140 nan 8.150 nan 0.000 0.442 170 V N 0.152 120.087 119.914 0.034 0.000 2.332 170 V HA -0.262 3.858 4.120 0.000 0.000 0.248 170 V C 2.740 178.855 176.094 0.035 0.000 1.055 170 V CA 2.502 64.825 62.300 0.039 0.000 1.038 170 V CB -1.384 30.466 31.823 0.046 0.000 0.651 170 V HN 0.635 nan 8.190 nan 0.000 0.450 171 T N 0.471 115.046 114.554 0.035 0.000 2.720 171 T HA -0.169 4.181 4.350 0.000 0.000 0.268 171 T C 1.871 176.586 174.700 0.025 0.000 1.037 171 T CA 1.640 63.757 62.100 0.028 0.000 1.144 171 T CB -0.673 68.216 68.868 0.035 0.000 0.864 171 T HN 0.629 nan 8.240 nan 0.000 0.444 172 G N 0.352 109.180 108.800 0.048 0.000 2.471 172 G HA2 0.023 3.983 3.960 0.000 0.000 0.219 172 G HA3 0.023 3.983 3.960 0.000 0.000 0.219 172 G C 1.369 176.344 174.900 0.125 0.000 1.125 172 G CA 0.486 45.638 45.100 0.087 0.000 0.775 172 G HN 0.380 nan 8.290 nan 0.000 0.548 173 L N 0.850 122.116 121.223 0.072 0.000 2.327 173 L HA 0.240 4.580 4.340 0.000 0.000 0.192 173 L C 2.851 179.719 176.870 -0.002 0.000 1.158 173 L CA 2.307 57.194 54.840 0.079 0.000 0.813 173 L CB -0.538 41.551 42.059 0.051 0.000 1.021 173 L HN 0.158 nan 8.230 nan 0.000 0.481 174 S N -1.013 114.679 115.700 -0.014 0.000 2.458 174 S HA 0.113 4.583 4.470 0.000 0.000 0.223 174 S C 1.937 176.492 174.600 -0.075 0.000 1.019 174 S CA 0.312 58.487 58.200 -0.041 0.000 0.937 174 S CB -0.985 62.222 63.200 0.011 0.000 0.788 174 S HN 0.466 nan 8.310 nan 0.000 0.511 175 G N 1.694 110.461 108.800 -0.055 0.000 2.414 175 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 175 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 175 G C 1.530 176.349 174.900 -0.135 0.000 1.188 175 G CA 0.962 46.027 45.100 -0.058 0.000 0.783 175 G HN 0.569 nan 8.290 nan 0.000 0.537 176 S N 0.567 116.140 115.700 -0.211 0.000 2.470 176 S HA 0.089 4.559 4.470 0.000 0.000 0.225 176 S C 2.443 176.526 174.600 -0.862 0.000 1.006 176 S CA 0.688 58.643 58.200 -0.408 0.000 0.934 176 S CB -0.152 62.868 63.200 -0.300 0.000 0.778 176 S HN 0.525 nan 8.310 nan 0.000 0.517 177 G N 3.140 111.511 108.800 -0.714 0.000 2.556 177 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 177 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 177 G C -0.814 173.769 174.900 -0.528 0.000 1.156 177 G CA 1.013 45.726 45.100 -0.646 0.000 0.766 177 G HN 0.422 nan 8.290 nan 0.000 0.583 178 P HA -0.080 nan 4.420 nan 0.000 0.216 178 P C 2.214 179.032 177.300 -0.802 0.000 1.153 178 P CA 2.018 64.727 63.100 -0.652 0.000 0.858 178 P CB -0.211 31.219 31.700 -0.450 0.000 0.789 179 A N -1.303 121.283 122.820 -0.390 0.000 1.933 179 A HA -0.238 4.082 4.320 0.000 0.000 0.218 179 A C 1.969 179.565 177.584 0.021 0.000 1.175 179 A CA 1.537 53.536 52.037 -0.064 0.000 0.628 179 A CB -1.876 17.125 19.000 0.001 0.000 0.814 179 A HN 0.114 nan 8.150 nan 0.000 0.444 180 Y N -0.095 120.154 120.300 -0.086 0.000 2.181 180 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 180 Y C 2.939 178.793 175.900 -0.077 0.000 1.146 180 Y CA 0.210 58.270 58.100 -0.065 0.000 1.164 180 Y CB -1.469 36.943 38.460 -0.080 0.000 0.982 180 Y HN 0.318 nan 8.280 nan 0.000 0.515 181 A N 0.041 122.828 122.820 -0.055 0.000 1.902 181 A HA -0.141 4.179 4.320 0.000 0.000 0.217 181 A C 1.995 179.566 177.584 -0.022 0.000 1.181 181 A CA 1.538 53.511 52.037 -0.106 0.000 0.623 181 A CB -1.229 17.611 19.000 -0.267 0.000 0.818 181 A HN 0.314 nan 8.150 nan 0.000 0.443 182 F N 0.924 120.906 119.950 0.053 0.000 2.171 182 F HA -0.107 4.420 4.527 0.000 0.000 0.300 182 F C 2.723 178.555 175.800 0.053 0.000 1.090 182 F CA 1.499 59.524 58.000 0.041 0.000 1.293 182 F CB -1.468 37.547 39.000 0.024 0.000 1.013 182 F HN 0.145 nan 8.300 nan 0.000 0.486 183 T N 0.004 114.699 114.554 0.235 0.000 2.746 183 T HA -0.143 4.207 4.350 0.000 0.000 0.267 183 T C 2.342 177.123 174.700 0.136 0.000 1.039 183 T CA 1.358 63.556 62.100 0.164 0.000 1.142 183 T CB -0.719 68.238 68.868 0.148 0.000 0.866 183 T HN 0.269 nan 8.240 nan 0.000 0.444 184 A N 1.207 124.108 122.820 0.135 0.000 1.902 184 A HA 0.022 4.342 4.320 0.000 0.000 0.217 184 A C 2.315 179.967 177.584 0.113 0.000 1.181 184 A CA 1.174 53.290 52.037 0.131 0.000 0.623 184 A CB -0.824 18.259 19.000 0.138 0.000 0.818 184 A HN 0.468 nan 8.150 nan 0.000 0.443 185 L N -0.857 120.439 121.223 0.121 0.000 2.072 185 L HA -0.157 4.183 4.340 0.000 0.000 0.205 185 L C 2.415 179.341 176.870 0.093 0.000 1.079 185 L CA 1.599 56.505 54.840 0.110 0.000 0.752 185 L CB -0.533 41.612 42.059 0.143 0.000 0.906 185 L HN 0.415 nan 8.230 nan 0.000 0.436 186 D N 0.181 120.642 120.400 0.102 0.000 2.097 186 D HA -0.188 4.452 4.640 0.000 0.000 0.195 186 D C 2.143 178.478 176.300 0.059 0.000 0.989 186 D CA 1.506 55.550 54.000 0.073 0.000 0.827 186 D CB 0.157 41.002 40.800 0.075 0.000 0.966 186 D HN 0.238 nan 8.370 nan 0.000 0.456 187 A N 0.169 123.030 122.820 0.067 0.000 1.877 187 A HA -0.102 4.218 4.320 0.000 0.000 0.216 187 A C 2.504 180.114 177.584 0.043 0.000 1.186 187 A CA 1.228 53.298 52.037 0.056 0.000 0.620 187 A CB -0.966 18.075 19.000 0.070 0.000 0.822 187 A HN 0.368 nan 8.150 nan 0.000 0.443 188 L N -0.787 120.464 121.223 0.048 0.000 2.079 188 L HA -0.236 4.104 4.340 0.000 0.000 0.210 188 L C 3.090 179.976 176.870 0.026 0.000 1.081 188 L CA 1.104 55.964 54.840 0.033 0.000 0.752 188 L CB -0.484 41.598 42.059 0.038 0.000 0.896 188 L HN 0.470 nan 8.230 nan 0.000 0.433 189 A N -0.367 122.473 122.820 0.033 0.000 1.898 189 A HA -0.223 4.097 4.320 0.000 0.000 0.216 189 A C 1.925 179.521 177.584 0.019 0.000 1.181 189 A CA 1.823 53.875 52.037 0.026 0.000 0.620 189 A CB -0.516 18.502 19.000 0.029 0.000 0.819 189 A HN 0.330 nan 8.150 nan 0.000 0.442 190 D N -0.146 120.267 120.400 0.022 0.000 2.133 190 D HA -0.125 4.515 4.640 0.000 0.000 0.195 190 D C 2.048 178.354 176.300 0.011 0.000 0.997 190 D CA 1.598 55.608 54.000 0.017 0.000 0.840 190 D CB -0.694 40.118 40.800 0.020 0.000 0.947 190 D HN 0.440 nan 8.370 nan 0.000 0.452 191 G N 0.202 109.009 108.800 0.011 0.000 2.418 191 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 191 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 191 G C 1.726 176.628 174.900 0.002 0.000 1.158 191 G CA 1.082 46.184 45.100 0.004 0.000 0.771 191 G HN 0.407 nan 8.290 nan 0.000 0.545 192 G N 0.538 109.341 108.800 0.005 0.000 2.446 192 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 192 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 192 G C 1.800 176.702 174.900 0.003 0.000 1.168 192 G CA 1.328 46.430 45.100 0.004 0.000 0.771 192 G HN 0.320 nan 8.290 nan 0.000 0.551 193 V N 0.873 120.790 119.914 0.005 0.000 2.287 193 V HA -0.188 3.932 4.120 0.000 0.000 0.248 193 V C 2.684 178.779 176.094 0.002 0.000 1.053 193 V CA 2.276 64.578 62.300 0.004 0.000 1.027 193 V CB -0.463 31.363 31.823 0.005 0.000 0.646 193 V HN 0.415 nan 8.190 nan 0.000 0.447 194 K N -0.485 119.916 120.400 0.002 0.000 2.113 194 K HA -0.196 4.124 4.320 0.000 0.000 0.208 194 K C 1.800 178.399 176.600 -0.002 0.000 1.047 194 K CA 1.508 57.795 56.287 0.000 0.000 0.928 194 K CB -0.075 32.425 32.500 0.000 0.000 0.716 194 K HN 0.294 nan 8.250 nan 0.000 0.446 195 M N -0.830 118.769 119.600 -0.002 0.000 2.561 195 M HA 0.147 4.627 4.480 0.000 0.000 0.238 195 M C 1.043 177.341 176.300 -0.004 0.000 1.131 195 M CA 0.784 56.082 55.300 -0.004 0.000 1.046 195 M CB 0.452 33.049 32.600 -0.006 0.000 1.532 195 M HN 0.434 nan 8.290 nan 0.000 0.497 196 G N 0.491 109.290 108.800 -0.002 0.000 2.192 196 G HA2 -0.148 3.812 3.960 0.000 0.000 0.193 196 G HA3 -0.148 3.812 3.960 0.000 0.000 0.193 196 G C -0.011 174.888 174.900 -0.001 0.000 0.999 196 G CA -0.563 44.536 45.100 -0.002 0.000 0.659 196 G HN 0.387 nan 8.290 nan 0.000 0.503 197 L N 1.679 122.902 121.223 -0.000 0.000 2.371 197 L HA 0.414 4.754 4.340 0.000 0.000 0.272 197 L C -1.667 175.204 176.870 0.001 0.000 1.124 197 L CA -1.978 52.863 54.840 0.001 0.000 0.816 197 L CB 0.587 42.647 42.059 0.002 0.000 1.129 197 L HN -0.097 nan 8.230 nan 0.000 0.448 198 P HA 0.028 nan 4.420 nan 0.000 0.266 198 P C 0.098 177.400 177.300 0.003 0.000 1.195 198 P CA -0.325 62.776 63.100 0.002 0.000 0.768 198 P CB 0.619 32.319 31.700 0.001 0.000 0.838 199 R N 3.850 124.352 120.500 0.003 0.000 2.091 199 R HA -0.181 4.159 4.340 0.000 0.000 0.238 199 R C 2.168 178.471 176.300 0.006 0.000 1.136 199 R CA 1.958 58.061 56.100 0.005 0.000 0.959 199 R CB -0.732 29.570 30.300 0.003 0.000 0.856 199 R HN 0.354 nan 8.270 nan 0.000 0.437 200 R N -0.386 120.117 120.500 0.004 0.000 2.073 200 R HA -0.134 4.206 4.340 0.000 0.000 0.234 200 R C 2.130 178.434 176.300 0.006 0.000 1.134 200 R CA 1.769 57.871 56.100 0.004 0.000 0.952 200 R CB -0.536 29.765 30.300 0.002 0.000 0.850 200 R HN 0.324 nan 8.270 nan 0.000 0.433 201 L N 0.679 121.905 121.223 0.005 0.000 2.046 201 L HA -0.039 4.301 4.340 0.000 0.000 0.208 201 L C 2.283 179.158 176.870 0.008 0.000 1.077 201 L CA 2.152 56.995 54.840 0.006 0.000 0.747 201 L CB -0.723 41.339 42.059 0.004 0.000 0.896 201 L HN 0.291 nan 8.230 nan 0.000 0.432 202 A N -1.145 121.681 122.820 0.009 0.000 1.908 202 A HA -0.173 4.147 4.320 0.000 0.000 0.218 202 A C 2.269 179.864 177.584 0.017 0.000 1.181 202 A CA 2.128 54.172 52.037 0.012 0.000 0.627 202 A CB -1.144 17.862 19.000 0.011 0.000 0.818 202 A HN 0.314 nan 8.150 nan 0.000 0.445 203 V N -0.126 119.799 119.914 0.018 0.000 2.295 203 V HA -0.244 3.876 4.120 0.000 0.000 0.246 203 V C 2.670 178.780 176.094 0.027 0.000 1.049 203 V CA 2.410 64.725 62.300 0.025 0.000 1.024 203 V CB -0.804 31.032 31.823 0.021 0.000 0.648 203 V HN 0.656 nan 8.190 nan 0.000 0.447 204 R N 0.271 120.782 120.500 0.019 0.000 2.073 204 R HA -0.100 4.240 4.340 0.000 0.000 0.234 204 R C 2.088 178.400 176.300 0.019 0.000 1.134 204 R CA 1.827 57.938 56.100 0.018 0.000 0.952 204 R CB -0.661 29.647 30.300 0.013 0.000 0.850 204 R HN 0.477 nan 8.270 nan 0.000 0.433 205 L N -0.817 120.415 121.223 0.016 0.000 2.056 205 L HA 0.039 4.379 4.340 0.000 0.000 0.207 205 L C 2.457 179.337 176.870 0.018 0.000 1.078 205 L CA 1.322 56.170 54.840 0.014 0.000 0.749 205 L CB -0.899 41.166 42.059 0.010 0.000 0.901 205 L HN 0.483 nan 8.230 nan 0.000 0.433 206 G N -0.100 108.713 108.800 0.023 0.000 2.459 206 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 206 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 206 G C 1.764 176.686 174.900 0.037 0.000 1.183 206 G CA 0.941 46.059 45.100 0.030 0.000 0.776 206 G HN 0.463 nan 8.290 nan 0.000 0.552 207 A N -0.006 122.839 122.820 0.043 0.000 1.902 207 A HA -0.080 4.240 4.320 0.000 0.000 0.217 207 A C 2.331 179.936 177.584 0.035 0.000 1.181 207 A CA 2.288 54.355 52.037 0.050 0.000 0.623 207 A CB -0.481 18.554 19.000 0.059 0.000 0.818 207 A HN 0.416 nan 8.150 nan 0.000 0.443 208 Q N -0.048 119.767 119.800 0.026 0.000 2.124 208 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 208 Q C 2.029 178.037 176.000 0.013 0.000 0.977 208 Q CA 2.095 57.908 55.803 0.016 0.000 0.850 208 Q CB -0.623 28.121 28.738 0.011 0.000 0.901 208 Q HN 0.563 nan 8.270 nan 0.000 0.429 209 A N 0.142 122.971 122.820 0.015 0.000 1.877 209 A HA -0.145 4.175 4.320 0.000 0.000 0.216 209 A C 2.085 179.679 177.584 0.016 0.000 1.186 209 A CA 1.533 53.578 52.037 0.013 0.000 0.620 209 A CB -0.770 18.239 19.000 0.015 0.000 0.822 209 A HN 0.450 nan 8.150 nan 0.000 0.443 210 L N -1.126 120.111 121.223 0.023 0.000 2.056 210 L HA -0.119 4.221 4.340 0.000 0.000 0.207 210 L C 2.647 179.526 176.870 0.015 0.000 1.078 210 L CA 1.319 56.174 54.840 0.024 0.000 0.749 210 L CB -0.669 41.410 42.059 0.033 0.000 0.901 210 L HN 0.490 nan 8.230 nan 0.000 0.433 211 L N 0.155 121.387 121.223 0.014 0.000 1.989 211 L HA -0.142 4.198 4.340 0.000 0.000 0.211 211 L C 2.456 179.324 176.870 -0.004 0.000 1.071 211 L CA 1.946 56.790 54.840 0.007 0.000 0.749 211 L CB -0.669 41.396 42.059 0.011 0.000 0.890 211 L HN 0.211 nan 8.230 nan 0.000 0.431 212 G N -1.117 107.679 108.800 -0.006 0.000 2.440 212 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 212 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 212 G C 1.602 176.492 174.900 -0.016 0.000 1.154 212 G CA 0.782 45.871 45.100 -0.018 0.000 0.767 212 G HN 0.605 nan 8.290 nan 0.000 0.552 213 A N 1.176 123.994 122.820 -0.003 0.000 1.877 213 A HA 0.267 4.588 4.320 0.000 0.000 0.216 213 A C 2.840 180.425 177.584 0.002 0.000 1.186 213 A CA 2.320 54.359 52.037 0.003 0.000 0.620 213 A CB -0.859 18.149 19.000 0.012 0.000 0.822 213 A HN 0.813 nan 8.150 nan 0.000 0.443 214 A N -0.248 122.573 122.820 0.002 0.000 1.877 214 A HA -0.194 4.126 4.320 0.000 0.000 0.216 214 A C 2.159 179.750 177.584 0.012 0.000 1.186 214 A CA 2.071 54.108 52.037 0.001 0.000 0.620 214 A CB -0.495 18.503 19.000 -0.003 0.000 0.822 214 A HN 0.553 nan 8.150 nan 0.000 0.443 215 K N -0.957 119.442 120.400 -0.001 0.000 2.026 215 K HA -0.126 4.194 4.320 0.000 0.000 0.208 215 K C 2.159 178.758 176.600 -0.001 0.000 1.048 215 K CA 1.639 57.917 56.287 -0.015 0.000 0.929 215 K CB -0.273 32.157 32.500 -0.115 0.000 0.713 215 K HN 0.493 nan 8.250 nan 0.000 0.439 216 M N 0.507 120.094 119.600 -0.022 0.000 2.073 216 M HA -0.239 4.241 4.480 0.000 0.000 0.258 216 M C 2.237 178.566 176.300 0.048 0.000 1.070 216 M CA 1.396 56.699 55.300 0.005 0.000 1.103 216 M CB -0.345 32.255 32.600 -0.001 0.000 1.321 216 M HN 0.222 nan 8.290 nan 0.000 0.405 217 L N 0.583 121.824 121.223 0.030 0.000 2.017 217 L HA -0.176 4.164 4.340 0.000 0.000 0.208 217 L C 2.095 178.980 176.870 0.025 0.000 1.073 217 L CA 1.814 56.662 54.840 0.014 0.000 0.745 217 L CB -0.728 41.322 42.059 -0.015 0.000 0.894 217 L HN 0.268 nan 8.230 nan 0.000 0.432 218 L N -1.304 119.956 121.223 0.061 0.000 2.079 218 L HA -0.248 4.092 4.340 0.000 0.000 0.210 218 L C 2.074 178.965 176.870 0.034 0.000 1.081 218 L CA 1.185 56.054 54.840 0.048 0.000 0.752 218 L CB -0.671 41.446 42.059 0.096 0.000 0.896 218 L HN 0.394 nan 8.230 nan 0.000 0.433 219 H N -2.003 117.053 119.070 -0.024 0.000 2.539 219 H HA 0.160 4.716 4.556 -0.000 0.000 0.267 219 H C 0.866 176.188 175.328 -0.009 0.000 0.982 219 H CA -0.157 55.884 56.048 -0.012 0.000 1.146 219 H CB 0.261 30.020 29.762 -0.004 0.000 1.382 219 H HN 0.063 nan 8.280 nan 0.000 0.577 220 S N 0.211 115.958 115.700 0.078 0.000 2.617 220 S HA 0.152 4.622 4.470 0.000 0.000 0.283 220 S C 1.312 175.921 174.600 0.016 0.000 1.189 220 S CA -0.175 58.051 58.200 0.044 0.000 1.036 220 S CB 1.086 64.308 63.200 0.036 0.000 1.014 220 S HN 0.453 nan 8.310 nan 0.000 0.522 221 E N 2.212 122.423 120.200 0.019 0.000 2.478 221 E HA 0.186 4.536 4.350 0.000 0.000 0.194 221 E C 0.241 176.856 176.600 0.024 0.000 1.045 221 E CA 0.046 56.455 56.400 0.014 0.000 0.868 221 E CB -0.467 29.242 29.700 0.016 0.000 0.885 221 E HN 0.783 nan 8.360 nan 0.000 0.505 222 Q N 0.001 119.820 119.800 0.031 0.000 2.205 222 Q HA 0.299 4.639 4.340 0.000 0.000 0.249 222 Q C -0.140 175.898 176.000 0.064 0.000 0.948 222 Q CA -0.842 54.994 55.803 0.054 0.000 0.895 222 Q CB 0.997 29.766 28.738 0.052 0.000 1.249 222 Q HN 0.416 nan 8.270 nan 0.000 0.458 223 H N 2.353 121.425 119.070 0.003 0.000 2.790 223 H HA 0.020 4.576 4.556 0.000 0.000 0.358 223 H C -1.626 173.706 175.328 0.006 0.000 1.103 223 H CA -1.450 54.599 56.048 0.003 0.000 1.426 223 H CB 1.168 30.931 29.762 0.002 0.000 1.424 223 H HN 0.446 nan 8.280 nan 0.000 0.599 224 P HA -0.119 nan 4.420 nan 0.000 0.218 224 P C 1.390 178.760 177.300 0.117 0.000 1.148 224 P CA 1.519 64.598 63.100 -0.035 0.000 0.822 224 P CB -0.174 31.457 31.700 -0.114 0.000 0.784 225 G N 0.314 109.324 108.800 0.349 0.000 2.440 225 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 225 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 225 G C 1.764 176.742 174.900 0.130 0.000 1.154 225 G CA 0.934 46.179 45.100 0.242 0.000 0.767 225 G HN 0.286 nan 8.290 nan 0.000 0.552 226 Q N 0.249 120.133 119.800 0.140 0.000 2.079 226 Q HA 0.097 4.437 4.340 0.000 0.000 0.200 226 Q C 2.487 178.521 176.000 0.057 0.000 0.974 226 Q CA 1.012 56.859 55.803 0.074 0.000 0.840 226 Q CB -0.463 28.319 28.738 0.072 0.000 0.898 226 Q HN 0.494 nan 8.270 nan 0.000 0.430 227 L N 0.298 121.557 121.223 0.060 0.000 2.083 227 L HA -0.152 4.188 4.340 0.000 0.000 0.209 227 L C 2.566 179.457 176.870 0.036 0.000 1.083 227 L CA 1.514 56.377 54.840 0.040 0.000 0.752 227 L CB -0.589 41.489 42.059 0.032 0.000 0.899 227 L HN 0.281 nan 8.230 nan 0.000 0.433 228 K N 0.401 120.828 120.400 0.046 0.000 2.057 228 K HA -0.214 4.106 4.320 0.000 0.000 0.207 228 K C 1.571 178.190 176.600 0.031 0.000 1.049 228 K CA 1.838 58.148 56.287 0.040 0.000 0.931 228 K CB -0.021 32.511 32.500 0.052 0.000 0.714 228 K HN 0.217 nan 8.250 nan 0.000 0.440 229 D N 0.871 121.290 120.400 0.032 0.000 2.158 229 D HA -0.157 4.483 4.640 0.000 0.000 0.197 229 D C 1.562 177.872 176.300 0.018 0.000 0.995 229 D CA 0.997 55.009 54.000 0.021 0.000 0.846 229 D CB -0.317 40.494 40.800 0.018 0.000 0.941 229 D HN 0.276 nan 8.370 nan 0.000 0.456 230 N N -0.197 118.515 118.700 0.020 0.000 2.270 230 N HA -0.063 4.676 4.740 0.000 0.000 0.181 230 N C 1.829 177.348 175.510 0.015 0.000 1.016 230 N CA 0.272 53.331 53.050 0.017 0.000 0.870 230 N CB -0.088 38.409 38.487 0.018 0.000 0.979 230 N HN 0.116 nan 8.380 nan 0.000 0.431 231 V N 0.353 120.277 119.914 0.016 0.000 2.719 231 V HA -0.000 4.120 4.120 0.000 0.000 0.252 231 V C 0.573 176.676 176.094 0.015 0.000 1.065 231 V CA 0.870 63.179 62.300 0.014 0.000 1.086 231 V CB -0.349 31.483 31.823 0.014 0.000 0.700 231 V HN 0.110 nan 8.190 nan 0.000 0.467 232 S N 1.529 117.239 115.700 0.017 0.000 3.363 232 S HA 0.237 4.707 4.470 0.000 0.000 0.267 232 S C 0.532 175.144 174.600 0.020 0.000 1.288 232 S CA -0.329 57.883 58.200 0.020 0.000 0.948 232 S CB -0.006 63.204 63.200 0.017 0.000 1.397 232 S HN 0.512 nan 8.310 nan 0.000 0.493 233 S N 4.321 120.033 115.700 0.021 0.000 2.552 233 S HA 0.139 4.609 4.470 0.000 0.000 0.289 233 S C -2.245 172.372 174.600 0.029 0.000 1.304 233 S CA -0.948 57.264 58.200 0.020 0.000 1.063 233 S CB -0.410 62.800 63.200 0.016 0.000 0.848 233 S HN 0.364 nan 8.310 nan 0.000 0.499 234 P HA 0.195 nan 4.420 nan 0.000 0.264 234 P C 1.066 178.393 177.300 0.046 0.000 1.193 234 P CA 0.916 64.033 63.100 0.028 0.000 0.763 234 P CB 0.029 31.738 31.700 0.016 0.000 0.810 235 G N 2.032 110.878 108.800 0.077 0.000 2.189 235 G HA2 -0.187 3.773 3.960 0.000 0.000 0.267 235 G HA3 -0.187 3.773 3.960 0.000 0.000 0.267 235 G C 0.646 175.633 174.900 0.145 0.000 0.975 235 G CA 0.027 45.206 45.100 0.132 0.000 0.644 235 G HN 0.891 nan 8.290 nan 0.000 0.537 236 G N -1.319 107.550 108.800 0.115 0.000 2.543 236 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 236 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 236 G C 1.312 176.252 174.900 0.066 0.000 1.310 236 G CA 0.815 45.944 45.100 0.049 0.000 1.025 236 G HN 1.178 nan 8.290 nan 0.000 0.502 237 A N -1.094 121.723 122.820 -0.004 0.000 1.902 237 A HA -0.021 4.299 4.320 0.000 0.000 0.217 237 A C 2.458 180.078 177.584 0.060 0.000 1.181 237 A CA 2.553 54.584 52.037 -0.011 0.000 0.623 237 A CB -1.055 17.929 19.000 -0.027 0.000 0.818 237 A HN 0.562 nan 8.150 nan 0.000 0.443 238 T N -0.027 114.558 114.554 0.051 0.000 2.708 238 T HA -0.138 4.212 4.350 0.000 0.000 0.266 238 T C 1.821 176.559 174.700 0.063 0.000 1.037 238 T CA 1.574 63.700 62.100 0.044 0.000 1.146 238 T CB -0.336 68.547 68.868 0.025 0.000 0.865 238 T HN 0.347 nan 8.240 nan 0.000 0.435 239 I N 0.718 121.340 120.570 0.087 0.000 2.361 239 I HA -0.128 4.042 4.170 0.000 0.000 0.251 239 I C 2.014 178.167 176.117 0.060 0.000 1.133 239 I CA 1.409 62.743 61.300 0.058 0.000 1.413 239 I CB -0.363 37.658 38.000 0.035 0.000 1.073 239 I HN 0.249 nan 8.210 nan 0.000 0.424 240 H N 0.145 119.232 119.070 0.028 0.000 2.353 240 H HA 0.016 4.572 4.556 0.000 0.000 0.300 240 H C 2.240 177.592 175.328 0.039 0.000 1.090 240 H CA 1.706 57.784 56.048 0.050 0.000 1.327 240 H CB -0.470 29.309 29.762 0.028 0.000 1.383 240 H HN 0.406 nan 8.280 nan 0.000 0.508 241 A N 0.473 123.365 122.820 0.120 0.000 1.930 241 A HA -0.079 4.241 4.320 0.000 0.000 0.217 241 A C 2.333 179.913 177.584 -0.007 0.000 1.175 241 A CA 1.083 53.139 52.037 0.032 0.000 0.627 241 A CB -0.720 18.280 19.000 0.000 0.000 0.815 241 A HN 0.329 nan 8.150 nan 0.000 0.443 242 L N -1.479 119.747 121.223 0.005 0.000 2.083 242 L HA -0.241 4.099 4.340 0.000 0.000 0.209 242 L C 2.590 179.488 176.870 0.047 0.000 1.083 242 L CA 1.813 56.647 54.840 -0.010 0.000 0.752 242 L CB -0.801 41.258 42.059 -0.000 0.000 0.899 242 L HN 0.637 nan 8.230 nan 0.000 0.433 243 H N -0.130 118.905 119.070 -0.059 0.000 2.319 243 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 243 H C 2.274 177.574 175.328 -0.047 0.000 1.092 243 H CA 1.842 57.854 56.048 -0.060 0.000 1.302 243 H CB 0.279 29.983 29.762 -0.096 0.000 1.373 243 H HN 0.268 nan 8.280 nan 0.000 0.497 244 V N -0.681 119.226 119.914 -0.012 0.000 2.515 244 V HA -0.172 3.948 4.120 0.000 0.000 0.250 244 V C 2.351 178.409 176.094 -0.060 0.000 1.058 244 V CA 1.342 63.587 62.300 -0.092 0.000 1.064 244 V CB -0.817 30.955 31.823 -0.085 0.000 0.675 244 V HN 0.336 nan 8.190 nan 0.000 0.461 245 L N -0.105 121.068 121.223 -0.084 0.000 2.012 245 L HA -0.120 4.220 4.340 0.000 0.000 0.210 245 L C 3.126 180.020 176.870 0.040 0.000 1.073 245 L CA 2.106 56.871 54.840 -0.124 0.000 0.748 245 L CB -0.847 40.991 42.059 -0.368 0.000 0.891 245 L HN 0.320 nan 8.230 nan 0.000 0.431 246 E N -0.006 120.235 120.200 0.068 0.000 2.085 246 E HA -0.179 4.171 4.350 0.000 0.000 0.194 246 E C 2.341 178.999 176.600 0.096 0.000 0.994 246 E CA 1.485 57.953 56.400 0.113 0.000 0.801 246 E CB -0.291 29.486 29.700 0.130 0.000 0.743 246 E HN 0.376 nan 8.360 nan 0.000 0.453 247 S N 0.102 115.840 115.700 0.064 0.000 2.419 247 S HA -0.081 4.389 4.470 0.000 0.000 0.233 247 S C 1.820 176.432 174.600 0.021 0.000 1.016 247 S CA 1.003 59.213 58.200 0.018 0.000 0.974 247 S CB -0.180 62.970 63.200 -0.084 0.000 0.786 247 S HN 0.434 nan 8.310 nan 0.000 0.492 248 G N 0.093 108.916 108.800 0.038 0.000 2.985 248 G HA2 0.379 4.339 3.960 0.000 0.000 0.209 248 G HA3 0.379 4.339 3.960 0.000 0.000 0.209 248 G C 0.890 175.837 174.900 0.079 0.000 1.165 248 G CA 0.160 45.292 45.100 0.054 0.000 0.776 248 G HN 0.729 nan 8.290 nan 0.000 0.541 249 G N -0.037 108.817 108.800 0.089 0.000 2.273 249 G HA2 -0.357 3.603 3.960 0.000 0.000 0.280 249 G HA3 -0.357 3.603 3.960 0.000 0.000 0.280 249 G C 0.714 175.681 174.900 0.112 0.000 1.047 249 G CA 0.451 45.600 45.100 0.082 0.000 0.869 249 G HN 0.457 nan 8.290 nan 0.000 0.502 250 F N 0.693 120.639 119.950 -0.006 0.000 2.063 250 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 250 F C 2.655 178.443 175.800 -0.020 0.000 1.109 250 F CA 2.644 60.637 58.000 -0.012 0.000 1.212 250 F CB -0.194 38.805 39.000 -0.002 0.000 0.973 250 F HN 0.331 nan 8.300 nan 0.000 0.480 251 R N 0.144 120.656 120.500 0.019 0.000 2.073 251 R HA -0.162 4.178 4.340 0.000 0.000 0.234 251 R C 2.605 178.823 176.300 -0.135 0.000 1.134 251 R CA 1.808 57.846 56.100 -0.102 0.000 0.952 251 R CB -0.930 29.383 30.300 0.021 0.000 0.850 251 R HN 0.494 nan 8.270 nan 0.000 0.433 252 S N 1.321 116.980 115.700 -0.069 0.000 2.383 252 S HA -0.131 4.339 4.470 0.000 0.000 0.229 252 S C 2.068 176.598 174.600 -0.116 0.000 1.030 252 S CA 1.066 59.224 58.200 -0.071 0.000 1.002 252 S CB -0.526 62.654 63.200 -0.032 0.000 0.829 252 S HN 0.234 nan 8.310 nan 0.000 0.467 253 L N 0.492 121.624 121.223 -0.151 0.000 2.046 253 L HA -0.051 4.289 4.340 0.000 0.000 0.208 253 L C 2.691 179.400 176.870 -0.268 0.000 1.077 253 L CA 1.306 56.036 54.840 -0.183 0.000 0.747 253 L CB -0.748 41.209 42.059 -0.170 0.000 0.896 253 L HN 0.319 nan 8.230 nan 0.000 0.432 254 L N -0.425 120.585 121.223 -0.355 0.000 2.093 254 L HA -0.191 4.149 4.340 0.000 0.000 0.208 254 L C 2.476 179.187 176.870 -0.265 0.000 1.085 254 L CA 1.129 55.740 54.840 -0.382 0.000 0.755 254 L CB -0.356 41.455 42.059 -0.414 0.000 0.904 254 L HN 0.178 nan 8.230 nan 0.000 0.435 255 I N -0.084 120.374 120.570 -0.186 0.000 2.179 255 I HA -0.291 3.879 4.170 0.000 0.000 0.242 255 I C 2.175 178.226 176.117 -0.111 0.000 1.088 255 I CA 1.096 62.325 61.300 -0.118 0.000 1.357 255 I CB -0.486 37.467 38.000 -0.079 0.000 1.051 255 I HN 0.335 nan 8.210 nan 0.000 0.409 256 N N 1.248 119.875 118.700 -0.121 0.000 2.104 256 N HA -0.174 4.566 4.740 0.000 0.000 0.190 256 N C 1.867 177.307 175.510 -0.117 0.000 1.024 256 N CA 1.725 54.715 53.050 -0.100 0.000 0.853 256 N CB -0.476 37.955 38.487 -0.093 0.000 1.008 256 N HN 0.406 nan 8.380 nan 0.000 0.424 257 A N 0.725 123.420 122.820 -0.210 0.000 1.855 257 A HA -0.073 4.247 4.320 0.000 0.000 0.215 257 A C 2.525 180.032 177.584 -0.128 0.000 1.191 257 A CA 1.479 53.343 52.037 -0.288 0.000 0.613 257 A CB -0.911 17.643 19.000 -0.743 0.000 0.829 257 A HN 0.088 nan 8.150 nan 0.000 0.442 258 V N 0.315 120.165 119.914 -0.108 0.000 2.287 258 V HA -0.319 3.801 4.120 0.000 0.000 0.248 258 V C 2.574 178.686 176.094 0.030 0.000 1.053 258 V CA 2.503 64.826 62.300 0.039 0.000 1.027 258 V CB -0.844 30.996 31.823 0.028 0.000 0.646 258 V HN 0.803 nan 8.190 nan 0.000 0.447 259 E N 0.269 120.464 120.200 -0.008 0.000 2.051 259 E HA -0.233 4.117 4.350 0.000 0.000 0.192 259 E C 2.214 178.821 176.600 0.011 0.000 0.991 259 E CA 1.453 57.853 56.400 -0.000 0.000 0.799 259 E CB -0.256 29.435 29.700 -0.016 0.000 0.748 259 E HN 0.563 nan 8.360 nan 0.000 0.449 260 A N 0.441 123.264 122.820 0.005 0.000 1.898 260 A HA -0.158 4.162 4.320 0.000 0.000 0.216 260 A C 2.325 179.934 177.584 0.041 0.000 1.181 260 A CA 1.770 53.817 52.037 0.016 0.000 0.620 260 A CB -0.769 18.233 19.000 0.004 0.000 0.819 260 A HN 0.349 nan 8.150 nan 0.000 0.442 261 S N -1.217 114.525 115.700 0.070 0.000 2.355 261 S HA -0.200 4.270 4.470 0.000 0.000 0.222 261 S C 2.103 176.741 174.600 0.063 0.000 1.031 261 S CA 1.524 59.776 58.200 0.088 0.000 0.993 261 S CB -0.965 62.324 63.200 0.148 0.000 0.859 261 S HN 0.737 nan 8.310 nan 0.000 0.453 262 C N 1.201 120.535 119.300 0.056 0.000 2.413 262 C HA -0.027 4.433 4.460 0.000 0.000 0.276 262 C C 2.468 177.478 174.990 0.034 0.000 1.236 262 C CA 1.092 60.135 59.018 0.042 0.000 1.735 262 C CB -1.647 26.114 27.740 0.035 0.000 2.031 262 C HN 0.719 nan 8.230 nan 0.000 0.474 263 I N 0.411 120.998 120.570 0.029 0.000 2.226 263 I HA -0.145 4.025 4.170 0.000 0.000 0.245 263 I C 2.792 178.925 176.117 0.027 0.000 1.100 263 I CA 1.695 63.009 61.300 0.024 0.000 1.374 263 I CB -0.567 37.444 38.000 0.017 0.000 1.057 263 I HN 0.310 nan 8.210 nan 0.000 0.413 264 R N 1.025 121.544 120.500 0.032 0.000 2.075 264 R HA -0.125 4.215 4.340 0.000 0.000 0.232 264 R C 2.158 178.480 176.300 0.038 0.000 1.126 264 R CA 2.099 58.219 56.100 0.034 0.000 0.963 264 R CB -1.049 29.274 30.300 0.038 0.000 0.858 264 R HN 0.216 nan 8.270 nan 0.000 0.435 265 T N 0.536 115.114 114.554 0.041 0.000 2.684 265 T HA -0.136 4.214 4.350 0.000 0.000 0.267 265 T C 1.833 176.556 174.700 0.038 0.000 1.036 265 T CA 1.832 63.958 62.100 0.043 0.000 1.148 265 T CB -0.200 68.694 68.868 0.043 0.000 0.863 265 T HN 0.321 nan 8.240 nan 0.000 0.436 266 R N 0.666 121.185 120.500 0.033 0.000 2.073 266 R HA -0.070 4.270 4.340 0.000 0.000 0.234 266 R C 2.642 178.958 176.300 0.027 0.000 1.134 266 R CA 1.529 57.646 56.100 0.028 0.000 0.952 266 R CB -0.258 30.056 30.300 0.023 0.000 0.850 266 R HN 0.556 nan 8.270 nan 0.000 0.433 267 E N 1.081 121.297 120.200 0.026 0.000 2.085 267 E HA -0.205 4.145 4.350 0.000 0.000 0.194 267 E C 1.949 178.566 176.600 0.028 0.000 0.994 267 E CA 1.038 57.453 56.400 0.024 0.000 0.801 267 E CB -0.024 29.689 29.700 0.022 0.000 0.743 267 E HN 0.284 nan 8.360 nan 0.000 0.453 268 L N 0.445 121.689 121.223 0.035 0.000 2.046 268 L HA -0.204 4.136 4.340 0.000 0.000 0.208 268 L C 2.827 179.725 176.870 0.045 0.000 1.077 268 L CA 1.343 56.208 54.840 0.042 0.000 0.747 268 L CB -0.327 41.763 42.059 0.052 0.000 0.896 268 L HN 0.224 nan 8.230 nan 0.000 0.432 269 Q N -0.228 119.598 119.800 0.043 0.000 2.167 269 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 269 Q C 2.233 178.253 176.000 0.032 0.000 0.970 269 Q CA 1.781 57.608 55.803 0.040 0.000 0.855 269 Q CB -0.067 28.693 28.738 0.037 0.000 0.911 269 Q HN 0.339 nan 8.270 nan 0.000 0.438 270 S N -0.694 115.023 115.700 0.027 0.000 2.370 270 S HA -0.269 4.201 4.470 0.000 0.000 0.226 270 S C 2.292 176.905 174.600 0.022 0.000 1.033 270 S CA 2.080 60.292 58.200 0.022 0.000 1.011 270 S CB -0.772 62.439 63.200 0.019 0.000 0.852 270 S HN 0.695 nan 8.310 nan 0.000 0.457 271 M N 1.471 121.086 119.600 0.026 0.000 2.086 271 M HA 0.205 4.685 4.480 0.000 0.000 0.261 271 M C 2.543 178.862 176.300 0.031 0.000 1.067 271 M CA 2.104 57.420 55.300 0.026 0.000 1.116 271 M CB -2.216 30.401 32.600 0.027 0.000 1.348 271 M HN 0.493 nan 8.290 nan 0.000 0.407 272 A N 0.518 123.361 122.820 0.040 0.000 1.883 272 A HA -0.228 4.092 4.320 0.000 0.000 0.217 272 A C 1.974 179.573 177.584 0.024 0.000 1.186 272 A CA 2.029 54.091 52.037 0.042 0.000 0.624 272 A CB -1.042 17.990 19.000 0.053 0.000 0.822 272 A HN 0.687 nan 8.150 nan 0.000 0.444 273 D N -0.993 119.419 120.400 0.021 0.000 2.117 273 D HA -0.019 4.621 4.640 0.000 0.000 0.198 273 D C 2.602 178.907 176.300 0.009 0.000 0.982 273 D CA 1.944 55.952 54.000 0.012 0.000 0.828 273 D CB -0.671 40.137 40.800 0.013 0.000 0.967 273 D HN 0.618 nan 8.370 nan 0.000 0.464 274 Q N 0.871 120.678 119.800 0.012 0.000 2.084 274 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 274 Q C 1.537 177.542 176.000 0.009 0.000 0.978 274 Q CA 1.896 57.705 55.803 0.010 0.000 0.844 274 Q CB -1.309 27.436 28.738 0.012 0.000 0.898 274 Q HN 0.555 nan 8.270 nan 0.000 0.426 275 E N 0.000 120.208 120.200 0.013 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.407 56.400 0.012 0.000 0.976 275 E CB 0.000 29.716 29.700 0.027 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440