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 3euw_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTLRIALFGA GRIGHVHAAN IAANPDLELV VIADPFIEGA QRLAEANGAE DATA SEQUENCE AVASPDEVFA RDDIDGIVIG SPTSTHVDLI TRAVERGIPA LCEKPIDLDI DATA SEQUENCE EXVRACKEKI GDGASKVXLG FNRRFDPSFA AINARVANQE IGNLEQLVII DATA SEQUENCE SRDPAPAPKD YIAGSGGIFR DXTIHDLDXA RFFVPNIVEV TATGANVFSQ DATA SEQUENCE EIAEFNDYDQ VIVTLRGSKG ELINIVNSRH CSYGYDQRLE AFGSKGXLAA DATA SEQUENCE DNIRPTTVRK HNAESTEQAD PIFNFFLERY DAAYKAELAT FAQGIRDGQG DATA SEQUENCE FSPNFEDGVI ALELANACLE SAQTGRTVTL NPA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.864 176.870 -0.010 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 1 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 2 T N 5.107 119.655 114.554 -0.009 0.000 2.853 2 T HA 0.429 4.776 4.350 -0.004 0.000 0.298 2 T C 0.150 174.840 174.700 -0.016 0.000 0.978 2 T CA 0.047 62.141 62.100 -0.011 0.000 1.152 2 T CB -0.131 68.732 68.868 -0.009 0.000 0.914 2 T HN 0.464 nan 8.240 nan 0.000 0.539 3 L N 5.993 127.204 121.223 -0.020 0.000 2.349 3 L HA 0.466 4.804 4.340 -0.004 0.000 0.275 3 L C 0.994 177.849 176.870 -0.024 0.000 1.115 3 L CA -0.960 53.863 54.840 -0.028 0.000 0.820 3 L CB 0.677 42.708 42.059 -0.047 0.000 1.135 3 L HN 0.461 nan 8.230 nan 0.000 0.445 4 R N 4.207 124.693 120.500 -0.024 0.000 2.221 4 R HA 0.496 4.834 4.340 -0.004 0.000 0.327 4 R C -0.595 175.693 176.300 -0.021 0.000 1.033 4 R CA -0.549 55.537 56.100 -0.024 0.000 0.887 4 R CB 1.131 31.417 30.300 -0.024 0.000 1.057 4 R HN 0.390 nan 8.270 nan 0.000 0.455 5 I N 1.744 122.301 120.570 -0.022 0.000 2.474 5 I HA 0.410 4.577 4.170 -0.004 0.000 0.294 5 I C 0.230 176.311 176.117 -0.060 0.000 1.005 5 I CA -1.176 60.118 61.300 -0.011 0.000 1.113 5 I CB 1.623 39.635 38.000 0.020 0.000 1.289 5 I HN 0.501 nan 8.210 nan 0.000 0.436 6 A N 6.500 129.273 122.820 -0.079 0.000 2.304 6 A HA 0.728 5.046 4.320 -0.004 0.000 0.323 6 A C -0.951 176.502 177.584 -0.219 0.000 1.195 6 A CA -0.482 51.434 52.037 -0.200 0.000 0.826 6 A CB 1.204 20.043 19.000 -0.269 0.000 1.184 6 A HN 0.608 nan 8.150 nan 0.000 0.496 7 L N 2.341 123.382 121.223 -0.303 0.000 2.322 7 L HA 0.791 5.129 4.340 -0.004 0.000 0.281 7 L C -1.621 175.021 176.870 -0.381 0.000 1.014 7 L CA -0.342 54.355 54.840 -0.238 0.000 0.815 7 L CB 0.879 42.851 42.059 -0.144 0.000 1.247 7 L HN 0.528 nan 8.230 nan 0.000 0.421 8 F N 4.093 124.000 119.950 -0.073 0.000 2.411 8 F HA 0.751 5.275 4.527 -0.004 0.000 0.352 8 F C 0.809 176.608 175.800 -0.001 0.000 1.123 8 F CA -0.072 57.905 58.000 -0.039 0.000 1.044 8 F CB 1.659 40.641 39.000 -0.031 0.000 1.135 8 F HN 0.740 nan 8.300 nan 0.000 0.461 9 G N 1.938 110.837 108.800 0.165 0.000 3.367 9 G HA2 0.277 4.234 3.960 -0.004 0.000 0.686 9 G HA3 0.277 4.234 3.960 -0.004 0.000 0.686 9 G C -0.254 174.702 174.900 0.092 0.000 1.146 9 G CA -0.484 44.703 45.100 0.145 0.000 0.913 9 G HN 1.104 nan 8.290 nan 0.000 0.554 10 A N 1.684 124.570 122.820 0.110 0.000 2.465 10 A HA 0.747 5.064 4.320 -0.004 0.000 0.255 10 A C 1.709 179.427 177.584 0.224 0.000 1.274 10 A CA 1.366 53.457 52.037 0.091 0.000 0.920 10 A CB -0.092 18.956 19.000 0.080 0.000 1.033 10 A HN 2.198 nan 8.150 nan 0.000 0.516 11 G N -0.420 108.500 108.800 0.199 0.000 2.479 11 G HA2 0.192 4.150 3.960 -0.004 0.000 0.275 11 G HA3 0.192 4.150 3.960 -0.004 0.000 0.275 11 G C 0.943 175.977 174.900 0.223 0.000 1.421 11 G CA 0.116 45.326 45.100 0.184 0.000 1.059 11 G HN 0.311 nan 8.290 nan 0.000 0.535 12 R N -1.116 119.431 120.500 0.078 0.000 2.073 12 R HA -0.069 4.269 4.340 -0.004 0.000 0.234 12 R C 2.461 178.782 176.300 0.036 0.000 1.134 12 R CA 1.564 57.661 56.100 -0.006 0.000 0.952 12 R CB -0.818 29.453 30.300 -0.049 0.000 0.850 12 R HN 0.441 nan 8.270 nan 0.000 0.433 13 I N 0.172 120.780 120.570 0.065 0.000 2.286 13 I HA -0.056 4.112 4.170 -0.004 0.000 0.248 13 I C 1.901 177.996 176.117 -0.037 0.000 1.115 13 I CA 1.887 63.166 61.300 -0.035 0.000 1.392 13 I CB -0.809 37.209 38.000 0.031 0.000 1.065 13 I HN 0.288 nan 8.210 nan 0.000 0.418 14 G N -1.024 107.835 108.800 0.098 0.000 2.442 14 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.219 14 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.219 14 G C 1.482 176.399 174.900 0.027 0.000 1.141 14 G CA 1.209 46.370 45.100 0.100 0.000 0.763 14 G HN 0.495 nan 8.290 nan 0.000 0.554 15 H N -0.452 118.587 119.070 -0.051 0.000 2.387 15 H HA 0.017 4.571 4.556 -0.004 0.000 0.299 15 H C 2.732 177.996 175.328 -0.108 0.000 1.090 15 H CA 1.158 57.164 56.048 -0.070 0.000 1.332 15 H CB -0.109 29.605 29.762 -0.081 0.000 1.386 15 H HN 0.217 nan 8.280 nan 0.000 0.516 16 V N 0.381 120.248 119.914 -0.078 0.000 2.270 16 V HA -0.270 3.847 4.120 -0.004 0.000 0.245 16 V C 2.270 178.249 176.094 -0.192 0.000 1.043 16 V CA 1.927 64.097 62.300 -0.216 0.000 1.014 16 V CB -0.427 31.113 31.823 -0.473 0.000 0.645 16 V HN 0.587 nan 8.190 nan 0.000 0.447 17 H N 0.346 119.346 119.070 -0.116 0.000 2.321 17 H HA -0.094 4.460 4.556 -0.004 0.000 0.300 17 H C 2.401 177.692 175.328 -0.062 0.000 1.087 17 H CA 1.789 57.786 56.048 -0.085 0.000 1.319 17 H CB -0.652 29.055 29.762 -0.091 0.000 1.379 17 H HN 0.451 nan 8.280 nan 0.000 0.501 18 A N 1.321 124.168 122.820 0.044 0.000 1.865 18 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 18 A C 2.735 180.307 177.584 -0.020 0.000 1.191 18 A CA 2.259 54.282 52.037 -0.023 0.000 0.623 18 A CB -1.013 17.924 19.000 -0.104 0.000 0.826 18 A HN 0.455 nan 8.150 nan 0.000 0.444 19 A N -0.201 122.604 122.820 -0.024 0.000 1.972 19 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 19 A C 1.908 179.495 177.584 0.005 0.000 1.169 19 A CA 1.810 53.839 52.037 -0.014 0.000 0.635 19 A CB -0.582 18.410 19.000 -0.014 0.000 0.810 19 A HN 0.563 nan 8.150 nan 0.000 0.446 20 N N 0.021 118.733 118.700 0.019 0.000 2.216 20 N HA -0.024 4.713 4.740 -0.004 0.000 0.183 20 N C 1.601 177.141 175.510 0.050 0.000 1.017 20 N CA 1.248 54.325 53.050 0.046 0.000 0.861 20 N CB -0.392 38.141 38.487 0.077 0.000 0.986 20 N HN 0.562 nan 8.380 nan 0.000 0.428 21 I N 1.116 121.715 120.570 0.048 0.000 2.226 21 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 21 I C 2.319 178.447 176.117 0.019 0.000 1.100 21 I CA 0.958 62.281 61.300 0.038 0.000 1.374 21 I CB -0.308 37.709 38.000 0.027 0.000 1.057 21 I HN 0.045 nan 8.210 nan 0.000 0.413 22 A N 0.880 123.704 122.820 0.007 0.000 1.865 22 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 22 A C 2.553 180.142 177.584 0.008 0.000 1.191 22 A CA 2.163 54.200 52.037 -0.000 0.000 0.623 22 A CB -1.026 17.969 19.000 -0.009 0.000 0.826 22 A HN 0.437 nan 8.150 nan 0.000 0.444 23 A N -0.195 122.634 122.820 0.014 0.000 1.933 23 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 23 A C 1.410 179.009 177.584 0.025 0.000 1.175 23 A CA 1.094 53.143 52.037 0.020 0.000 0.628 23 A CB -0.622 18.393 19.000 0.025 0.000 0.814 23 A HN 0.556 nan 8.150 nan 0.000 0.444 24 N N 0.612 119.331 118.700 0.031 0.000 2.468 24 N HA 0.059 4.796 4.740 -0.004 0.000 0.265 24 N C -1.703 173.821 175.510 0.024 0.000 1.199 24 N CA -1.277 51.793 53.050 0.034 0.000 0.928 24 N CB 1.253 39.766 38.487 0.045 0.000 1.059 24 N HN 0.146 nan 8.380 nan 0.000 0.467 25 P HA -0.001 nan 4.420 nan 0.000 0.229 25 P C -0.096 177.211 177.300 0.011 0.000 1.160 25 P CA 0.816 63.925 63.100 0.015 0.000 0.777 25 P CB 0.535 32.245 31.700 0.016 0.000 0.814 26 D N -0.415 119.993 120.400 0.014 0.000 2.339 26 D HA 0.180 4.818 4.640 -0.004 0.000 0.217 26 D C 0.829 177.130 176.300 0.001 0.000 1.050 26 D CA 0.414 54.418 54.000 0.007 0.000 0.856 26 D CB 0.404 41.209 40.800 0.008 0.000 0.922 26 D HN 0.273 nan 8.370 nan 0.000 0.518 27 L N -0.029 121.199 121.223 0.007 0.000 2.333 27 L HA 0.533 4.871 4.340 -0.004 0.000 0.263 27 L C -0.254 176.616 176.870 0.000 0.000 1.014 27 L CA -0.871 53.972 54.840 0.005 0.000 0.820 27 L CB 2.754 44.826 42.059 0.022 0.000 1.352 27 L HN -0.259 nan 8.230 nan 0.000 0.421 28 E N 1.652 121.848 120.200 -0.007 0.000 2.291 28 E HA 0.337 4.684 4.350 -0.004 0.000 0.276 28 E C -1.928 174.657 176.600 -0.023 0.000 0.896 28 E CA -0.800 55.592 56.400 -0.015 0.000 0.774 28 E CB 2.472 32.161 29.700 -0.018 0.000 1.227 28 E HN 0.424 nan 8.360 nan 0.000 0.413 29 L N 6.306 127.510 121.223 -0.031 0.000 2.278 29 L HA 0.261 4.598 4.340 -0.004 0.000 0.287 29 L C 0.254 177.086 176.870 -0.063 0.000 1.072 29 L CA 0.211 55.022 54.840 -0.050 0.000 0.819 29 L CB 1.313 43.340 42.059 -0.055 0.000 1.176 29 L HN 0.610 nan 8.230 nan 0.000 0.435 30 V N 3.435 123.304 119.914 -0.075 0.000 3.661 30 V HA 0.422 4.540 4.120 -0.004 0.000 0.271 30 V C 0.267 176.298 176.094 -0.104 0.000 1.315 30 V CA 0.394 62.647 62.300 -0.078 0.000 1.072 30 V CB 0.376 32.159 31.823 -0.066 0.000 0.830 30 V HN 0.491 nan 8.190 nan 0.000 0.443 31 V N 0.659 120.489 119.914 -0.140 0.000 2.950 31 V HA 0.557 4.675 4.120 -0.004 0.000 0.295 31 V C -1.822 174.128 176.094 -0.239 0.000 1.297 31 V CA -0.523 61.669 62.300 -0.180 0.000 0.962 31 V CB 2.351 34.054 31.823 -0.200 0.000 1.081 31 V HN 0.317 nan 8.190 nan 0.000 0.432 32 I N 5.679 126.115 120.570 -0.225 0.000 2.436 32 I HA 0.820 4.988 4.170 -0.004 0.000 0.289 32 I C 0.126 176.093 176.117 -0.249 0.000 1.010 32 I CA -0.642 60.513 61.300 -0.242 0.000 1.098 32 I CB 1.965 39.862 38.000 -0.171 0.000 1.266 32 I HN 0.781 nan 8.210 nan 0.000 0.434 33 A N 5.041 127.667 122.820 -0.324 0.000 2.342 33 A HA 0.764 5.081 4.320 -0.004 0.000 0.323 33 A C -1.115 176.452 177.584 -0.028 0.000 1.125 33 A CA -0.342 51.569 52.037 -0.210 0.000 0.785 33 A CB 1.347 20.139 19.000 -0.347 0.000 1.221 33 A HN 0.725 nan 8.150 nan 0.000 0.463 34 D N 3.042 123.463 120.400 0.035 0.000 2.726 34 D HA 0.206 4.844 4.640 -0.004 0.000 0.203 34 D C -2.295 174.072 176.300 0.112 0.000 1.297 34 D CA -0.779 53.285 54.000 0.105 0.000 0.863 34 D CB 2.204 43.069 40.800 0.108 0.000 1.669 34 D HN 0.186 nan 8.370 nan 0.000 0.561 35 P HA -0.168 nan 4.420 nan 0.000 0.217 35 P C 0.909 178.315 177.300 0.177 0.000 1.151 35 P CA 0.593 63.773 63.100 0.133 0.000 0.849 35 P CB -0.017 31.760 31.700 0.128 0.000 0.787 36 F N 1.226 121.194 119.950 0.031 0.000 2.600 36 F HA 0.130 4.655 4.527 -0.004 0.000 0.345 36 F C 1.452 177.262 175.800 0.016 0.000 1.271 36 F CA -1.467 56.548 58.000 0.024 0.000 1.138 36 F CB -0.806 38.211 39.000 0.029 0.000 1.449 36 F HN -0.287 nan 8.300 nan 0.000 0.645 37 I N 3.508 123.977 120.570 -0.167 0.000 2.151 37 I HA -0.286 3.882 4.170 -0.004 0.000 0.243 37 I C 1.897 177.784 176.117 -0.382 0.000 1.080 37 I CA 1.815 62.983 61.300 -0.219 0.000 1.339 37 I CB -0.262 37.661 38.000 -0.128 0.000 1.039 37 I HN 0.562 nan 8.210 nan 0.000 0.409 38 E N 0.307 120.127 120.200 -0.633 0.000 2.085 38 E HA -0.160 4.187 4.350 -0.004 0.000 0.194 38 E C 2.252 178.543 176.600 -0.515 0.000 0.994 38 E CA 1.390 57.457 56.400 -0.555 0.000 0.801 38 E CB -0.875 28.482 29.700 -0.572 0.000 0.743 38 E HN 0.644 nan 8.360 nan 0.000 0.453 39 G N 0.671 108.987 108.800 -0.806 0.000 2.418 39 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.217 39 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.217 39 G C 1.673 176.517 174.900 -0.094 0.000 1.158 39 G CA 0.919 45.900 45.100 -0.199 0.000 0.771 39 G HN 0.393 nan 8.290 nan 0.000 0.545 40 A N 0.461 123.201 122.820 -0.133 0.000 1.898 40 A HA -0.049 4.268 4.320 -0.004 0.000 0.216 40 A C 2.347 179.858 177.584 -0.122 0.000 1.181 40 A CA 1.869 53.844 52.037 -0.104 0.000 0.620 40 A CB -0.434 18.509 19.000 -0.094 0.000 0.819 40 A HN 0.451 nan 8.150 nan 0.000 0.442 41 Q N -1.086 118.631 119.800 -0.138 0.000 2.084 41 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 41 Q C 2.338 178.279 176.000 -0.098 0.000 0.978 41 Q CA 1.664 57.398 55.803 -0.115 0.000 0.844 41 Q CB -0.200 28.466 28.738 -0.120 0.000 0.898 41 Q HN 0.545 nan 8.270 nan 0.000 0.426 42 R N 0.782 121.225 120.500 -0.095 0.000 2.083 42 R HA -0.162 4.175 4.340 -0.004 0.000 0.237 42 R C 2.001 178.264 176.300 -0.062 0.000 1.137 42 R CA 1.182 57.247 56.100 -0.058 0.000 0.951 42 R CB -0.577 29.709 30.300 -0.023 0.000 0.851 42 R HN 0.245 nan 8.270 nan 0.000 0.434 43 L N -0.094 121.068 121.223 -0.100 0.000 2.109 43 L HA 0.127 4.465 4.340 -0.004 0.000 0.207 43 L C 2.031 178.816 176.870 -0.140 0.000 1.086 43 L CA 1.999 56.733 54.840 -0.176 0.000 0.760 43 L CB -0.821 41.039 42.059 -0.331 0.000 0.910 43 L HN 0.252 nan 8.230 nan 0.000 0.437 44 A N 0.274 123.021 122.820 -0.121 0.000 1.865 44 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 44 A C 2.115 179.651 177.584 -0.081 0.000 1.191 44 A CA 1.834 53.809 52.037 -0.104 0.000 0.623 44 A CB -0.833 18.106 19.000 -0.102 0.000 0.826 44 A HN 0.710 nan 8.150 nan 0.000 0.444 45 E N -0.133 120.024 120.200 -0.071 0.000 2.265 45 E HA 0.023 4.371 4.350 -0.004 0.000 0.196 45 E C 1.651 178.222 176.600 -0.048 0.000 0.996 45 E CA 0.920 57.287 56.400 -0.055 0.000 0.832 45 E CB -0.348 29.323 29.700 -0.048 0.000 0.756 45 E HN 0.490 nan 8.360 nan 0.000 0.491 46 A N 1.084 123.873 122.820 -0.053 0.000 2.235 46 A HA 0.021 4.339 4.320 -0.004 0.000 0.208 46 A C 1.140 178.697 177.584 -0.046 0.000 1.172 46 A CA 0.290 52.301 52.037 -0.043 0.000 0.786 46 A CB -0.028 18.948 19.000 -0.040 0.000 0.804 46 A HN 0.193 nan 8.150 nan 0.000 0.479 47 N N -0.811 117.856 118.700 -0.055 0.000 2.217 47 N HA 0.139 4.877 4.740 -0.004 0.000 0.239 47 N C 0.480 175.962 175.510 -0.048 0.000 1.330 47 N CA 0.541 53.560 53.050 -0.051 0.000 0.838 47 N CB 0.785 39.234 38.487 -0.064 0.000 1.287 47 N HN 0.434 nan 8.380 nan 0.000 0.498 48 G N 1.532 110.305 108.800 -0.045 0.000 2.370 48 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.293 48 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.293 48 G C -0.088 174.782 174.900 -0.050 0.000 0.992 48 G CA 0.621 45.696 45.100 -0.042 0.000 1.247 48 G HN 0.592 nan 8.290 nan 0.000 0.505 49 A N 0.025 122.809 122.820 -0.060 0.000 2.593 49 A HA 0.863 5.181 4.320 -0.004 0.000 0.290 49 A C -0.096 177.442 177.584 -0.075 0.000 1.126 49 A CA -0.571 51.424 52.037 -0.070 0.000 0.695 49 A CB 1.092 20.043 19.000 -0.083 0.000 1.290 49 A HN 0.445 nan 8.150 nan 0.000 0.414 50 E N -0.385 119.766 120.200 -0.082 0.000 2.345 50 E HA 0.557 4.905 4.350 -0.004 0.000 0.259 50 E C -0.206 176.333 176.600 -0.101 0.000 1.117 50 E CA -0.205 56.145 56.400 -0.083 0.000 0.913 50 E CB 1.478 31.130 29.700 -0.079 0.000 1.057 50 E HN 0.856 nan 8.360 nan 0.000 0.432 51 A N 1.247 124.010 122.820 -0.095 0.000 2.359 51 A HA 0.548 4.866 4.320 -0.004 0.000 0.303 51 A C -0.743 176.785 177.584 -0.093 0.000 1.066 51 A CA -0.660 51.314 52.037 -0.105 0.000 0.730 51 A CB 0.911 19.850 19.000 -0.102 0.000 1.211 51 A HN 0.351 nan 8.150 nan 0.000 0.439 52 V N -0.945 118.909 119.914 -0.099 0.000 3.102 52 V HA 0.931 5.048 4.120 -0.004 0.000 0.312 52 V C 0.520 176.585 176.094 -0.049 0.000 1.135 52 V CA -0.040 62.218 62.300 -0.070 0.000 1.022 52 V CB 1.584 33.363 31.823 -0.073 0.000 1.056 52 V HN 1.506 nan 8.190 nan 0.000 0.436 53 A N 1.061 123.873 122.820 -0.014 0.000 2.197 53 A HA 0.550 4.867 4.320 -0.004 0.000 0.210 53 A C 1.234 178.856 177.584 0.063 0.000 1.180 53 A CA 0.825 52.874 52.037 0.021 0.000 0.846 53 A CB -0.107 18.907 19.000 0.023 0.000 0.884 53 A HN 1.284 nan 8.150 nan 0.000 0.487 54 S N -0.696 115.042 115.700 0.064 0.000 2.566 54 S HA 0.532 5.000 4.470 -0.004 0.000 0.298 54 S C -2.103 172.596 174.600 0.166 0.000 1.083 54 S CA -1.557 56.711 58.200 0.113 0.000 0.978 54 S CB 1.718 64.973 63.200 0.091 0.000 1.073 54 S HN 0.031 nan 8.310 nan 0.000 0.491 55 P HA -0.019 nan 4.420 nan 0.000 0.221 55 P C 0.477 177.977 177.300 0.334 0.000 1.150 55 P CA 0.934 64.285 63.100 0.419 0.000 0.800 55 P CB 0.031 31.971 31.700 0.400 0.000 0.787 56 D N 0.635 121.185 120.400 0.251 0.000 2.123 56 D HA -0.163 4.475 4.640 -0.004 0.000 0.196 56 D C 1.941 178.333 176.300 0.153 0.000 0.992 56 D CA 1.166 55.295 54.000 0.214 0.000 0.833 56 D CB -0.436 40.443 40.800 0.132 0.000 0.954 56 D HN 0.346 nan 8.370 nan 0.000 0.455 57 E N -0.238 120.016 120.200 0.089 0.000 2.204 57 E HA -0.085 4.263 4.350 -0.004 0.000 0.194 57 E C 2.142 178.730 176.600 -0.020 0.000 0.989 57 E CA 0.315 56.733 56.400 0.030 0.000 0.824 57 E CB 0.269 29.971 29.700 0.003 0.000 0.756 57 E HN 0.121 nan 8.360 nan 0.000 0.477 58 V N 0.508 120.382 119.914 -0.067 0.000 2.255 58 V HA -0.194 3.923 4.120 -0.004 0.000 0.243 58 V C 1.631 177.607 176.094 -0.196 0.000 1.038 58 V CA 1.491 63.648 62.300 -0.238 0.000 1.008 58 V CB -0.415 31.127 31.823 -0.468 0.000 0.645 58 V HN 0.199 nan 8.190 nan 0.000 0.449 59 F N 0.795 120.803 119.950 0.097 0.000 2.722 59 F HA 0.094 4.619 4.527 -0.004 0.000 0.298 59 F C 2.095 177.922 175.800 0.045 0.000 1.175 59 F CA 0.618 58.664 58.000 0.077 0.000 1.462 59 F CB -0.991 38.061 39.000 0.087 0.000 1.111 59 F HN 0.090 nan 8.300 nan 0.000 0.592 60 A N -0.170 122.740 122.820 0.149 0.000 2.067 60 A HA 0.016 4.334 4.320 -0.004 0.000 0.217 60 A C 1.540 179.163 177.584 0.064 0.000 1.156 60 A CA 0.098 52.193 52.037 0.096 0.000 0.683 60 A CB -0.252 18.783 19.000 0.059 0.000 0.808 60 A HN 0.181 nan 8.150 nan 0.000 0.455 61 R N 0.362 120.888 120.500 0.043 0.000 2.637 61 R HA 0.278 4.616 4.340 -0.004 0.000 0.269 61 R C -0.279 176.049 176.300 0.047 0.000 1.089 61 R CA 0.420 56.532 56.100 0.021 0.000 1.177 61 R CB 0.239 30.527 30.300 -0.019 0.000 1.091 61 R HN 0.435 nan 8.270 nan 0.000 0.540 62 D N -0.649 119.770 120.400 0.032 0.000 2.563 62 D HA -0.043 4.595 4.640 -0.004 0.000 0.237 62 D C -0.064 176.252 176.300 0.027 0.000 1.282 62 D CA -0.109 53.914 54.000 0.039 0.000 0.816 62 D CB 0.196 41.015 40.800 0.032 0.000 1.066 62 D HN 0.579 nan 8.370 nan 0.000 0.501 63 D N 0.163 120.572 120.400 0.016 0.000 2.469 63 D HA 0.033 4.671 4.640 -0.004 0.000 0.215 63 D C 0.293 176.595 176.300 0.004 0.000 1.154 63 D CA -0.369 53.635 54.000 0.006 0.000 0.832 63 D CB 0.299 41.095 40.800 -0.006 0.000 1.008 63 D HN 0.066 nan 8.370 nan 0.000 0.506 64 I N 2.298 122.876 120.570 0.014 0.000 2.494 64 I HA 0.039 4.207 4.170 -0.004 0.000 0.289 64 I C 0.857 176.993 176.117 0.032 0.000 1.106 64 I CA 0.041 61.349 61.300 0.014 0.000 1.369 64 I CB 0.580 38.592 38.000 0.020 0.000 1.410 64 I HN -0.111 nan 8.210 nan 0.000 0.523 65 D N 4.701 125.108 120.400 0.012 0.000 2.271 65 D HA 0.126 4.764 4.640 -0.004 0.000 0.206 65 D C 1.024 177.326 176.300 0.003 0.000 0.967 65 D CA 0.700 54.701 54.000 0.001 0.000 0.867 65 D CB 1.072 41.856 40.800 -0.028 0.000 0.960 65 D HN 0.708 nan 8.370 nan 0.000 0.509 66 G N -0.010 108.807 108.800 0.029 0.000 2.703 66 G HA2 0.554 4.512 3.960 -0.004 0.000 0.294 66 G HA3 0.554 4.512 3.960 -0.004 0.000 0.294 66 G C -1.492 173.519 174.900 0.185 0.000 1.451 66 G CA -0.602 44.556 45.100 0.095 0.000 0.869 66 G HN -0.028 nan 8.290 nan 0.000 0.516 67 I N 0.466 121.209 120.570 0.289 0.000 2.569 67 I HA 0.522 4.689 4.170 -0.004 0.000 0.296 67 I C -0.550 175.613 176.117 0.076 0.000 1.028 67 I CA -1.223 60.192 61.300 0.191 0.000 1.082 67 I CB 2.544 40.686 38.000 0.237 0.000 1.264 67 I HN 0.175 nan 8.210 nan 0.000 0.429 68 V N 6.790 126.689 119.914 -0.025 0.000 2.409 68 V HA 0.416 4.534 4.120 -0.004 0.000 0.291 68 V C -0.075 175.955 176.094 -0.107 0.000 1.020 68 V CA -0.448 61.705 62.300 -0.245 0.000 0.848 68 V CB 1.785 33.388 31.823 -0.366 0.000 0.990 68 V HN 0.441 nan 8.190 nan 0.000 0.430 69 I N 4.455 124.915 120.570 -0.184 0.000 2.310 69 I HA 0.389 4.557 4.170 -0.004 0.000 0.287 69 I C 1.141 177.191 176.117 -0.111 0.000 1.073 69 I CA 0.091 61.327 61.300 -0.107 0.000 1.216 69 I CB 1.163 39.009 38.000 -0.257 0.000 1.415 69 I HN 0.761 nan 8.210 nan 0.000 0.480 70 G N 3.855 112.682 108.800 0.045 0.000 3.690 70 G HA2 0.157 4.115 3.960 -0.004 0.000 0.283 70 G HA3 0.157 4.115 3.960 -0.004 0.000 0.283 70 G C 0.415 175.419 174.900 0.174 0.000 1.057 70 G CA -0.144 45.029 45.100 0.121 0.000 0.821 70 G HN 0.578 nan 8.290 nan 0.000 0.526 71 S N 0.070 115.891 115.700 0.203 0.000 2.713 71 S HA 0.669 5.136 4.470 -0.004 0.000 0.277 71 S C -2.799 171.942 174.600 0.235 0.000 1.168 71 S CA -1.473 56.852 58.200 0.208 0.000 0.994 71 S CB 1.623 64.944 63.200 0.201 0.000 1.054 71 S HN -0.070 nan 8.310 nan 0.000 0.555 72 P HA 0.150 nan 4.420 nan 0.000 0.266 72 P C 0.739 177.890 177.300 -0.249 0.000 1.193 72 P CA 0.030 63.130 63.100 -0.000 0.000 0.770 72 P CB 0.020 31.716 31.700 -0.007 0.000 0.836 73 T N 0.709 114.976 114.554 -0.479 0.000 2.685 73 T HA -0.201 4.147 4.350 -0.004 0.000 0.268 73 T C 1.738 176.115 174.700 -0.538 0.000 1.034 73 T CA 2.231 63.788 62.100 -0.905 0.000 1.149 73 T CB -0.823 67.769 68.868 -0.460 0.000 0.860 73 T HN 0.635 nan 8.240 nan 0.000 0.449 74 S N 1.377 116.917 115.700 -0.267 0.000 2.493 74 S HA -0.113 4.354 4.470 -0.004 0.000 0.243 74 S C 1.905 176.453 174.600 -0.086 0.000 0.991 74 S CA 1.421 59.535 58.200 -0.144 0.000 0.957 74 S CB -0.779 62.362 63.200 -0.097 0.000 0.756 74 S HN 0.723 nan 8.310 nan 0.000 0.521 75 T N -2.419 112.094 114.554 -0.068 0.000 3.054 75 T HA 0.287 4.635 4.350 -0.004 0.000 0.255 75 T C 1.196 175.952 174.700 0.094 0.000 1.035 75 T CA -0.184 61.924 62.100 0.012 0.000 0.941 75 T CB -0.630 68.255 68.868 0.029 0.000 1.026 75 T HN 0.625 nan 8.240 nan 0.000 0.533 76 H N 0.471 119.503 119.070 -0.065 0.000 2.326 76 H HA 0.033 4.587 4.556 -0.004 0.000 0.301 76 H C 2.217 177.516 175.328 -0.049 0.000 1.081 76 H CA 1.095 57.102 56.048 -0.068 0.000 1.334 76 H CB 0.137 29.859 29.762 -0.068 0.000 1.385 76 H HN 0.198 nan 8.280 nan 0.000 0.504 77 V N 1.061 121.033 119.914 0.097 0.000 2.427 77 V HA -0.232 3.885 4.120 -0.004 0.000 0.248 77 V C 2.027 178.136 176.094 0.025 0.000 1.051 77 V CA 2.074 64.412 62.300 0.063 0.000 1.048 77 V CB -0.356 31.494 31.823 0.046 0.000 0.666 77 V HN 0.441 nan 8.190 nan 0.000 0.456 78 D N 0.099 120.500 120.400 0.002 0.000 2.084 78 D HA -0.156 4.481 4.640 -0.004 0.000 0.194 78 D C 2.060 178.326 176.300 -0.058 0.000 0.990 78 D CA 1.543 55.525 54.000 -0.029 0.000 0.826 78 D CB -0.185 40.596 40.800 -0.031 0.000 0.971 78 D HN 0.352 nan 8.370 nan 0.000 0.453 79 L N 0.117 121.287 121.223 -0.087 0.000 2.083 79 L HA -0.112 4.226 4.340 -0.004 0.000 0.209 79 L C 2.646 179.490 176.870 -0.044 0.000 1.083 79 L CA 0.637 55.395 54.840 -0.137 0.000 0.752 79 L CB -0.378 41.474 42.059 -0.346 0.000 0.899 79 L HN 0.195 nan 8.230 nan 0.000 0.433 80 I N -0.533 120.021 120.570 -0.026 0.000 2.179 80 I HA -0.302 3.866 4.170 -0.004 0.000 0.242 80 I C 2.541 178.661 176.117 0.006 0.000 1.088 80 I CA 1.671 62.981 61.300 0.017 0.000 1.357 80 I CB -0.483 37.559 38.000 0.071 0.000 1.051 80 I HN 0.274 nan 8.210 nan 0.000 0.409 81 T N 0.545 115.089 114.554 -0.017 0.000 2.652 81 T HA -0.188 4.160 4.350 -0.004 0.000 0.267 81 T C 1.996 176.626 174.700 -0.116 0.000 1.039 81 T CA 1.337 63.406 62.100 -0.052 0.000 1.153 81 T CB -0.298 68.541 68.868 -0.049 0.000 0.863 81 T HN 0.299 nan 8.240 nan 0.000 0.428 82 R N 1.047 121.433 120.500 -0.190 0.000 2.083 82 R HA -0.050 4.288 4.340 -0.004 0.000 0.237 82 R C 2.840 178.862 176.300 -0.462 0.000 1.137 82 R CA 1.432 57.273 56.100 -0.432 0.000 0.951 82 R CB -0.619 29.259 30.300 -0.704 0.000 0.851 82 R HN 0.391 nan 8.270 nan 0.000 0.434 83 A N 0.791 123.514 122.820 -0.162 0.000 1.858 83 A HA -0.117 4.201 4.320 -0.004 0.000 0.216 83 A C 2.424 180.037 177.584 0.049 0.000 1.190 83 A CA 1.487 53.593 52.037 0.114 0.000 0.617 83 A CB -0.669 18.497 19.000 0.278 0.000 0.827 83 A HN 0.123 nan 8.150 nan 0.000 0.443 84 V N 0.470 120.396 119.914 0.019 0.000 2.343 84 V HA -0.272 3.846 4.120 -0.004 0.000 0.247 84 V C 2.321 178.402 176.094 -0.022 0.000 1.051 84 V CA 2.253 64.562 62.300 0.014 0.000 1.036 84 V CB -0.913 30.907 31.823 -0.006 0.000 0.654 84 V HN 0.640 nan 8.190 nan 0.000 0.451 85 E N -0.246 119.914 120.200 -0.067 0.000 2.265 85 E HA -0.160 4.187 4.350 -0.004 0.000 0.196 85 E C 1.920 178.483 176.600 -0.061 0.000 0.996 85 E CA 0.646 57.001 56.400 -0.075 0.000 0.832 85 E CB -0.097 29.537 29.700 -0.109 0.000 0.756 85 E HN 0.526 nan 8.360 nan 0.000 0.491 86 R N -0.404 120.064 120.500 -0.053 0.000 2.427 86 R HA 0.105 4.442 4.340 -0.004 0.000 0.262 86 R C 0.745 177.065 176.300 0.033 0.000 0.943 86 R CA 0.401 56.496 56.100 -0.009 0.000 1.081 86 R CB 0.810 31.115 30.300 0.008 0.000 1.166 86 R HN 0.179 nan 8.270 nan 0.000 0.534 87 G N 1.894 110.711 108.800 0.029 0.000 2.179 87 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.257 87 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.257 87 G C 0.154 175.101 174.900 0.078 0.000 1.010 87 G CA 0.134 45.261 45.100 0.045 0.000 0.736 87 G HN 0.300 nan 8.290 nan 0.000 0.513 88 I N 1.232 121.868 120.570 0.111 0.000 2.315 88 I HA 0.279 4.446 4.170 -0.004 0.000 0.291 88 I C -1.890 174.336 176.117 0.182 0.000 1.006 88 I CA -2.461 58.930 61.300 0.152 0.000 1.265 88 I CB 1.501 39.631 38.000 0.217 0.000 1.387 88 I HN -0.146 nan 8.210 nan 0.000 0.475 89 P HA 0.143 nan 4.420 nan 0.000 0.268 89 P C -0.977 176.516 177.300 0.322 0.000 1.208 89 P CA -0.160 63.122 63.100 0.303 0.000 0.777 89 P CB 0.728 32.634 31.700 0.344 0.000 0.875 90 A N 2.641 125.612 122.820 0.253 0.000 2.408 90 A HA 0.556 4.873 4.320 -0.004 0.000 0.295 90 A C -1.488 175.943 177.584 -0.254 0.000 1.040 90 A CA -0.569 51.524 52.037 0.093 0.000 0.707 90 A CB 0.788 19.824 19.000 0.059 0.000 1.235 90 A HN 0.508 nan 8.150 nan 0.000 0.418 91 L N 3.180 123.986 121.223 -0.696 0.000 2.255 91 L HA 0.671 5.009 4.340 -0.004 0.000 0.289 91 L C -0.578 175.941 176.870 -0.586 0.000 1.046 91 L CA -0.348 53.892 54.840 -0.999 0.000 0.816 91 L CB 0.611 41.593 42.059 -1.795 0.000 1.197 91 L HN 0.755 nan 8.230 nan 0.000 0.427 92 C N 5.340 124.371 119.300 -0.447 0.000 2.379 92 C HA 0.548 5.006 4.460 -0.004 0.000 0.323 92 C C 0.181 174.928 174.990 -0.404 0.000 1.262 92 C CA -0.682 58.084 59.018 -0.421 0.000 1.581 92 C CB 0.770 28.285 27.740 -0.375 0.000 2.221 92 C HN 0.842 nan 8.230 nan 0.000 0.497 93 E N 3.796 123.771 120.200 -0.375 0.000 2.398 93 E HA 0.069 4.417 4.350 -0.004 0.000 0.263 93 E C 0.053 176.527 176.600 -0.209 0.000 1.046 93 E CA 0.183 56.464 56.400 -0.198 0.000 0.908 93 E CB 0.691 30.384 29.700 -0.012 0.000 0.963 93 E HN 0.671 nan 8.360 nan 0.000 0.431 94 K N 4.142 124.394 120.400 -0.246 0.000 2.414 94 K HA 0.161 4.478 4.320 -0.004 0.000 0.272 94 K C -2.453 174.150 176.600 0.006 0.000 0.993 94 K CA -0.839 55.281 56.287 -0.279 0.000 0.964 94 K CB 0.427 32.598 32.500 -0.548 0.000 0.925 94 K HN 0.198 nan 8.250 nan 0.000 0.487 95 P HA 0.313 nan 4.420 nan 0.000 0.292 95 P C 0.982 178.308 177.300 0.042 0.000 1.304 95 P CA -0.662 62.416 63.100 -0.036 0.000 0.848 95 P CB 0.949 32.633 31.700 -0.026 0.000 1.260 96 I N -0.993 119.540 120.570 -0.062 0.000 2.252 96 I HA -0.094 4.073 4.170 -0.004 0.000 0.245 96 I C 0.796 176.924 176.117 0.018 0.000 1.102 96 I CA 1.885 63.151 61.300 -0.055 0.000 1.385 96 I CB -0.186 37.684 38.000 -0.216 0.000 1.064 96 I HN 0.455 nan 8.210 nan 0.000 0.414 97 D N -2.590 117.794 120.400 -0.026 0.000 2.742 97 D HA 0.223 4.860 4.640 -0.004 0.000 0.262 97 D C 0.052 176.321 176.300 -0.051 0.000 1.240 97 D CA -0.566 53.408 54.000 -0.043 0.000 0.752 97 D CB 0.756 41.542 40.800 -0.024 0.000 1.290 97 D HN -0.182 nan 8.370 nan 0.000 0.420 98 L N -0.021 121.164 121.223 -0.063 0.000 2.341 98 L HA 0.207 4.545 4.340 -0.004 0.000 0.214 98 L C 0.522 177.372 176.870 -0.033 0.000 1.115 98 L CA 0.514 55.323 54.840 -0.052 0.000 0.820 98 L CB 0.075 42.090 42.059 -0.073 0.000 0.944 98 L HN 0.390 nan 8.230 nan 0.000 0.452 99 D N 0.544 120.926 120.400 -0.031 0.000 2.396 99 D HA 0.054 4.691 4.640 -0.004 0.000 0.225 99 D C 0.937 177.230 176.300 -0.010 0.000 1.121 99 D CA -0.222 53.767 54.000 -0.019 0.000 0.853 99 D CB 1.619 42.408 40.800 -0.019 0.000 1.043 99 D HN -0.051 nan 8.370 nan 0.000 0.500 100 I N 3.336 123.902 120.570 -0.007 0.000 2.315 100 I HA -0.205 3.963 4.170 -0.004 0.000 0.251 100 I C 0.931 177.054 176.117 0.010 0.000 1.125 100 I CA 1.312 62.611 61.300 -0.001 0.000 1.392 100 I CB -0.052 37.949 38.000 0.000 0.000 1.065 100 I HN 0.342 nan 8.210 nan 0.000 0.424 104 R N 1.308 121.862 120.500 0.090 0.000 2.075 104 R HA 0.033 4.370 4.340 -0.004 0.000 0.232 104 R C 2.360 178.709 176.300 0.082 0.000 1.126 104 R CA 1.682 57.838 56.100 0.094 0.000 0.963 104 R CB -0.397 29.937 30.300 0.057 0.000 0.858 104 R HN 0.569 nan 8.270 nan 0.000 0.435 105 A N 0.946 123.802 122.820 0.060 0.000 1.883 105 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 105 A C 2.445 180.057 177.584 0.048 0.000 1.186 105 A CA 1.699 53.761 52.037 0.041 0.000 0.624 105 A CB -1.197 17.820 19.000 0.028 0.000 0.822 105 A HN 0.587 nan 8.150 nan 0.000 0.444 106 C N -0.128 119.220 119.300 0.081 0.000 2.413 106 C HA -0.145 4.313 4.460 -0.004 0.000 0.276 106 C C 2.667 177.690 174.990 0.056 0.000 1.236 106 C CA 1.881 60.953 59.018 0.091 0.000 1.735 106 C CB -1.207 26.635 27.740 0.171 0.000 2.031 106 C HN 0.672 nan 8.230 nan 0.000 0.474 107 K N 0.166 120.639 120.400 0.122 0.000 2.103 107 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 107 K C 2.003 178.561 176.600 -0.070 0.000 1.048 107 K CA 2.088 58.356 56.287 -0.032 0.000 0.930 107 K CB -0.225 32.372 32.500 0.161 0.000 0.716 107 K HN 0.673 nan 8.250 nan 0.000 0.444 108 E N 0.204 120.397 120.200 -0.012 0.000 2.046 108 E HA -0.163 4.184 4.350 -0.004 0.000 0.190 108 E C 1.962 178.540 176.600 -0.037 0.000 0.982 108 E CA 1.101 57.489 56.400 -0.020 0.000 0.800 108 E CB 0.076 29.776 29.700 -0.001 0.000 0.756 108 E HN 0.207 nan 8.360 nan 0.000 0.449 109 K N 1.093 121.474 120.400 -0.032 0.000 2.032 109 K HA -0.166 4.151 4.320 -0.004 0.000 0.209 109 K C 2.226 178.791 176.600 -0.059 0.000 1.048 109 K CA 1.707 57.971 56.287 -0.038 0.000 0.927 109 K CB -0.196 32.286 32.500 -0.029 0.000 0.712 109 K HN 0.249 nan 8.250 nan 0.000 0.441 110 I N -2.743 117.775 120.570 -0.087 0.000 2.617 110 I HA 0.129 4.296 4.170 -0.004 0.000 0.256 110 I C 1.427 177.472 176.117 -0.119 0.000 1.167 110 I CA 0.739 61.972 61.300 -0.112 0.000 1.469 110 I CB -0.717 37.187 38.000 -0.159 0.000 1.098 110 I HN 0.329 nan 8.210 nan 0.000 0.436 111 G N 2.685 111.410 108.800 -0.125 0.000 2.660 111 G HA2 -0.405 3.553 3.960 -0.004 0.000 0.321 111 G HA3 -0.405 3.553 3.960 -0.004 0.000 0.321 111 G C 0.663 175.492 174.900 -0.119 0.000 1.246 111 G CA 0.842 45.879 45.100 -0.104 0.000 1.000 111 G HN 0.498 nan 8.290 nan 0.000 0.550 112 D N 1.768 122.121 120.400 -0.078 0.000 2.350 112 D HA -0.005 4.632 4.640 -0.004 0.000 0.216 112 D C 2.390 178.650 176.300 -0.067 0.000 0.968 112 D CA 1.289 55.251 54.000 -0.063 0.000 0.894 112 D CB -0.632 40.145 40.800 -0.039 0.000 0.909 112 D HN 0.575 nan 8.370 nan 0.000 0.520 113 G N 1.090 109.841 108.800 -0.081 0.000 2.509 113 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.218 113 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.218 113 G C 1.709 176.559 174.900 -0.083 0.000 1.124 113 G CA 0.669 45.731 45.100 -0.063 0.000 0.776 113 G HN 0.306 nan 8.290 nan 0.000 0.547 114 A N 1.438 124.144 122.820 -0.190 0.000 2.024 114 A HA -0.048 4.270 4.320 -0.004 0.000 0.220 114 A C 2.643 180.210 177.584 -0.029 0.000 1.164 114 A CA 2.180 54.038 52.037 -0.298 0.000 0.643 114 A CB -0.592 18.042 19.000 -0.611 0.000 0.806 114 A HN 0.746 nan 8.150 nan 0.000 0.451 115 S N -0.571 115.138 115.700 0.014 0.000 2.507 115 S HA -0.057 4.410 4.470 -0.004 0.000 0.235 115 S C 1.326 176.041 174.600 0.192 0.000 0.988 115 S CA 1.264 59.519 58.200 0.091 0.000 0.944 115 S CB -0.255 62.964 63.200 0.031 0.000 0.762 115 S HN 0.614 nan 8.310 nan 0.000 0.526 116 K N 0.751 121.277 120.400 0.211 0.000 2.387 116 K HA 0.316 4.634 4.320 -0.004 0.000 0.198 116 K C -0.285 176.580 176.600 0.443 0.000 1.022 116 K CA -0.135 56.375 56.287 0.371 0.000 1.128 116 K CB 0.544 33.179 32.500 0.225 0.000 0.853 116 K HN 0.251 nan 8.250 nan 0.000 0.523 120 G N 2.073 110.648 108.800 -0.375 0.000 3.455 120 G HA2 0.183 4.140 3.960 -0.004 0.000 0.250 120 G HA3 0.183 4.140 3.960 -0.004 0.000 0.250 120 G C -0.221 174.600 174.900 -0.132 0.000 1.071 120 G CA -0.037 44.936 45.100 -0.211 0.000 1.812 120 G HN 0.272 nan 8.290 nan 0.000 0.643 121 F N 2.145 122.150 119.950 0.092 0.000 2.652 121 F HA 0.091 4.616 4.527 -0.002 0.000 0.352 121 F C 1.879 177.766 175.800 0.146 0.000 1.259 121 F CA -1.506 56.558 58.000 0.106 0.000 1.249 121 F CB 0.051 39.058 39.000 0.013 0.000 1.628 121 F HN 0.406 nan 8.300 nan 0.000 0.654 122 N N 2.116 120.949 118.700 0.222 0.000 2.272 122 N HA -0.229 4.509 4.740 -0.004 0.000 0.185 122 N C 1.519 177.026 175.510 -0.005 0.000 1.014 122 N CA 1.117 54.214 53.050 0.078 0.000 0.870 122 N CB -0.215 38.029 38.487 -0.406 0.000 0.975 122 N HN 0.471 nan 8.380 nan 0.000 0.433 123 R N 0.530 120.961 120.500 -0.115 0.000 2.152 123 R HA 0.081 4.419 4.340 -0.004 0.000 0.232 123 R C 2.275 178.646 176.300 0.118 0.000 1.117 123 R CA 0.813 56.850 56.100 -0.104 0.000 0.981 123 R CB -0.166 30.092 30.300 -0.071 0.000 0.870 123 R HN 0.349 nan 8.270 nan 0.000 0.451 124 R N -0.240 120.217 120.500 -0.073 0.000 2.193 124 R HA -0.086 4.251 4.340 -0.004 0.000 0.229 124 R C 1.067 177.150 176.300 -0.361 0.000 1.110 124 R CA 1.031 56.895 56.100 -0.392 0.000 0.988 124 R CB -0.077 29.531 30.300 -1.153 0.000 0.871 124 R HN 0.220 nan 8.270 nan 0.000 0.458 125 F N 0.482 120.457 119.950 0.043 0.000 2.732 125 F HA 0.089 4.615 4.527 -0.002 0.000 0.303 125 F C 0.521 176.387 175.800 0.111 0.000 1.110 125 F CA -0.646 57.399 58.000 0.075 0.000 1.355 125 F CB -0.113 38.908 39.000 0.035 0.000 1.081 125 F HN -0.119 nan 8.300 nan 0.000 0.565 126 D N 1.101 121.654 120.400 0.255 0.000 2.383 126 D HA 0.059 4.697 4.640 -0.004 0.000 0.252 126 D C -1.675 174.714 176.300 0.148 0.000 1.166 126 D CA -1.675 52.453 54.000 0.212 0.000 0.879 126 D CB 1.218 42.138 40.800 0.199 0.000 1.164 126 D HN -0.114 nan 8.370 nan 0.000 0.462 127 P HA -0.179 nan 4.420 nan 0.000 0.215 127 P C 1.104 178.442 177.300 0.064 0.000 1.163 127 P CA 1.246 64.398 63.100 0.087 0.000 0.894 127 P CB 0.178 31.918 31.700 0.066 0.000 0.791 128 S N -1.285 114.402 115.700 -0.022 0.000 2.343 128 S HA -0.148 4.320 4.470 -0.004 0.000 0.219 128 S C 1.669 176.346 174.600 0.127 0.000 1.033 128 S CA 1.344 59.527 58.200 -0.027 0.000 1.014 128 S CB -1.269 61.822 63.200 -0.183 0.000 0.915 128 S HN 0.021 nan 8.310 nan 0.000 0.435 129 F N 1.978 122.035 119.950 0.178 0.000 2.171 129 F HA -0.000 4.524 4.527 -0.004 0.000 0.300 129 F C 2.630 178.558 175.800 0.213 0.000 1.090 129 F CA 0.158 58.292 58.000 0.225 0.000 1.293 129 F CB -1.441 37.715 39.000 0.260 0.000 1.013 129 F HN 0.194 nan 8.300 nan 0.000 0.486 130 A N -0.012 123.019 122.820 0.352 0.000 1.930 130 A HA 0.027 4.345 4.320 -0.004 0.000 0.217 130 A C 2.484 180.139 177.584 0.118 0.000 1.175 130 A CA 1.645 53.826 52.037 0.239 0.000 0.627 130 A CB -1.215 17.900 19.000 0.193 0.000 0.815 130 A HN 0.282 nan 8.150 nan 0.000 0.443 131 A N 0.258 123.153 122.820 0.126 0.000 1.883 131 A HA -0.124 4.193 4.320 -0.004 0.000 0.217 131 A C 2.111 179.743 177.584 0.080 0.000 1.186 131 A CA 1.591 53.679 52.037 0.084 0.000 0.624 131 A CB -0.681 18.368 19.000 0.082 0.000 0.822 131 A HN 0.498 nan 8.150 nan 0.000 0.444 132 I N 0.085 120.747 120.570 0.154 0.000 2.208 132 I HA -0.297 3.871 4.170 -0.004 0.000 0.245 132 I C 2.566 178.776 176.117 0.155 0.000 1.097 132 I CA 1.596 63.017 61.300 0.201 0.000 1.363 132 I CB -0.525 37.673 38.000 0.329 0.000 1.051 132 I HN 0.507 nan 8.210 nan 0.000 0.413 133 N N 1.475 120.142 118.700 -0.055 0.000 2.084 133 N HA -0.176 4.562 4.740 -0.004 0.000 0.190 133 N C 1.921 177.181 175.510 -0.418 0.000 1.030 133 N CA 1.836 54.465 53.050 -0.700 0.000 0.849 133 N CB 0.060 37.700 38.487 -1.412 0.000 1.012 133 N HN 0.345 nan 8.380 nan 0.000 0.423 134 A N 1.370 124.055 122.820 -0.226 0.000 1.930 134 A HA -0.067 4.250 4.320 -0.004 0.000 0.217 134 A C 2.313 179.854 177.584 -0.072 0.000 1.175 134 A CA 0.956 52.917 52.037 -0.127 0.000 0.627 134 A CB -0.387 18.583 19.000 -0.051 0.000 0.815 134 A HN 0.363 nan 8.150 nan 0.000 0.443 135 R N -0.826 119.654 120.500 -0.032 0.000 2.090 135 R HA -0.012 4.325 4.340 -0.004 0.000 0.228 135 R C 1.967 178.262 176.300 -0.009 0.000 1.110 135 R CA 1.187 57.283 56.100 -0.007 0.000 0.973 135 R CB -0.437 29.874 30.300 0.020 0.000 0.869 135 R HN 0.369 nan 8.270 nan 0.000 0.440 136 V N 1.103 121.018 119.914 0.001 0.000 2.307 136 V HA -0.220 3.898 4.120 -0.004 0.000 0.245 136 V C 2.400 178.475 176.094 -0.031 0.000 1.045 136 V CA 1.991 64.301 62.300 0.017 0.000 1.024 136 V CB -0.607 31.291 31.823 0.124 0.000 0.651 136 V HN 0.396 nan 8.190 nan 0.000 0.449 137 A N 0.228 122.998 122.820 -0.084 0.000 2.019 137 A HA -0.235 4.082 4.320 -0.004 0.000 0.219 137 A C 1.897 179.450 177.584 -0.052 0.000 1.164 137 A CA 2.056 54.041 52.037 -0.087 0.000 0.644 137 A CB -0.740 18.181 19.000 -0.131 0.000 0.805 137 A HN 0.590 nan 8.150 nan 0.000 0.449 138 N N -0.406 118.269 118.700 -0.042 0.000 2.434 138 N HA -0.011 4.726 4.740 -0.004 0.000 0.196 138 N C 0.154 175.650 175.510 -0.022 0.000 1.183 138 N CA 0.367 53.401 53.050 -0.027 0.000 0.849 138 N CB -0.154 38.321 38.487 -0.020 0.000 0.992 138 N HN 0.294 nan 8.380 nan 0.000 0.460 139 Q N -1.141 118.643 119.800 -0.025 0.000 2.416 139 Q HA -0.288 4.050 4.340 -0.004 0.000 0.235 139 Q C 0.749 176.732 176.000 -0.027 0.000 0.773 139 Q CA 1.102 56.890 55.803 -0.026 0.000 1.286 139 Q CB -1.914 26.810 28.738 -0.024 0.000 1.556 139 Q HN 0.705 nan 8.270 nan 0.000 0.650 140 E N 0.842 121.029 120.200 -0.021 0.000 2.171 140 E HA -0.167 4.181 4.350 -0.004 0.000 0.197 140 E C 1.640 178.220 176.600 -0.033 0.000 0.997 140 E CA 1.647 58.035 56.400 -0.020 0.000 0.810 140 E CB -0.050 29.645 29.700 -0.009 0.000 0.738 140 E HN 0.714 nan 8.360 nan 0.000 0.467 141 I N -4.243 116.300 120.570 -0.046 0.000 3.833 141 I HA 0.471 4.638 4.170 -0.004 0.000 0.328 141 I C 0.671 176.722 176.117 -0.110 0.000 1.554 141 I CA -0.141 61.109 61.300 -0.083 0.000 1.116 141 I CB 0.750 38.691 38.000 -0.099 0.000 1.182 141 I HN 0.119 nan 8.210 nan 0.000 0.459 142 G N 2.509 111.263 108.800 -0.076 0.000 2.553 142 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.242 142 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.242 142 G C -0.594 174.265 174.900 -0.067 0.000 1.277 142 G CA -0.230 44.826 45.100 -0.074 0.000 0.910 142 G HN 0.494 nan 8.290 nan 0.000 0.576 143 N N 0.544 119.205 118.700 -0.065 0.000 2.497 143 N HA 0.330 5.068 4.740 -0.004 0.000 0.268 143 N C 0.258 175.734 175.510 -0.057 0.000 1.171 143 N CA -0.337 52.685 53.050 -0.046 0.000 0.948 143 N CB 1.540 40.008 38.487 -0.032 0.000 1.069 143 N HN 0.700 nan 8.380 nan 0.000 0.460 144 L N 1.988 123.196 121.223 -0.025 0.000 2.462 144 L HA 0.032 4.369 4.340 -0.004 0.000 0.272 144 L C 0.977 177.850 176.870 0.005 0.000 1.166 144 L CA 0.889 55.722 54.840 -0.011 0.000 0.880 144 L CB 0.166 42.248 42.059 0.039 0.000 1.142 144 L HN 0.574 nan 8.230 nan 0.000 0.473 145 E N 2.783 122.998 120.200 0.025 0.000 2.367 145 E HA 0.167 4.515 4.350 -0.004 0.000 0.204 145 E C -0.380 176.282 176.600 0.103 0.000 0.840 145 E CA 0.080 56.527 56.400 0.079 0.000 1.051 145 E CB 0.541 30.320 29.700 0.132 0.000 1.051 145 E HN 0.690 nan 8.360 nan 0.000 0.509 146 Q N 0.628 120.510 119.800 0.135 0.000 2.379 146 Q HA 0.553 4.890 4.340 -0.004 0.000 0.278 146 Q C -1.705 174.302 176.000 0.011 0.000 1.068 146 Q CA -0.818 55.033 55.803 0.079 0.000 0.816 146 Q CB 2.987 31.783 28.738 0.097 0.000 1.387 146 Q HN -0.061 nan 8.270 nan 0.000 0.413 147 L N 1.738 122.926 121.223 -0.058 0.000 2.446 147 L HA 0.494 4.832 4.340 -0.004 0.000 0.268 147 L C -1.754 175.042 176.870 -0.123 0.000 0.975 147 L CA -0.545 54.200 54.840 -0.158 0.000 0.848 147 L CB 2.043 43.959 42.059 -0.239 0.000 1.225 147 L HN 0.481 nan 8.230 nan 0.000 0.410 148 V N 6.536 126.380 119.914 -0.116 0.000 2.384 148 V HA 0.539 4.656 4.120 -0.004 0.000 0.287 148 V C 0.015 176.053 176.094 -0.092 0.000 1.020 148 V CA -0.377 61.874 62.300 -0.082 0.000 0.850 148 V CB 1.489 33.278 31.823 -0.057 0.000 0.987 148 V HN 0.571 nan 8.190 nan 0.000 0.436 149 I N 5.953 126.476 120.570 -0.078 0.000 2.433 149 I HA 0.547 4.714 4.170 -0.004 0.000 0.292 149 I C -0.702 175.398 176.117 -0.028 0.000 1.001 149 I CA -0.465 60.788 61.300 -0.078 0.000 1.119 149 I CB 2.102 40.041 38.000 -0.101 0.000 1.289 149 I HN 0.426 nan 8.210 nan 0.000 0.438 150 I N 5.002 125.567 120.570 -0.009 0.000 2.448 150 I HA 0.296 4.464 4.170 -0.004 0.000 0.281 150 I C -0.604 175.533 176.117 0.034 0.000 1.027 150 I CA -0.102 61.213 61.300 0.024 0.000 1.111 150 I CB 1.658 39.682 38.000 0.040 0.000 1.236 150 I HN 0.468 nan 8.210 nan 0.000 0.452 151 S N 6.443 122.168 115.700 0.042 0.000 2.552 151 S HA 0.620 5.088 4.470 -0.004 0.000 0.314 151 S C -0.485 174.169 174.600 0.089 0.000 1.099 151 S CA -0.787 57.441 58.200 0.048 0.000 1.070 151 S CB 1.536 64.773 63.200 0.062 0.000 0.998 151 S HN 0.503 nan 8.310 nan 0.000 0.474 152 R N 1.842 122.403 120.500 0.100 0.000 2.514 152 R HA 0.369 4.707 4.340 -0.004 0.000 0.296 152 R C -1.580 174.847 176.300 0.211 0.000 1.012 152 R CA -0.868 55.307 56.100 0.126 0.000 0.897 152 R CB 1.334 31.670 30.300 0.059 0.000 1.184 152 R HN 0.447 nan 8.270 nan 0.000 0.440 153 D N 3.293 123.836 120.400 0.237 0.000 2.362 153 D HA 0.073 4.711 4.640 -0.004 0.000 0.242 153 D C -1.482 174.891 176.300 0.121 0.000 1.132 153 D CA -1.978 52.170 54.000 0.246 0.000 0.907 153 D CB 1.094 42.002 40.800 0.180 0.000 1.195 153 D HN 0.131 nan 8.370 nan 0.000 0.429 154 P HA -0.051 nan 4.420 nan 0.000 0.215 154 P C -0.545 176.749 177.300 -0.011 0.000 1.153 154 P CA 1.571 64.640 63.100 -0.052 0.000 0.853 154 P CB 0.394 32.020 31.700 -0.124 0.000 0.788 155 A N -3.161 119.688 122.820 0.049 0.000 2.599 155 A HA 0.603 4.921 4.320 -0.004 0.000 0.290 155 A C -2.956 174.714 177.584 0.143 0.000 1.101 155 A CA -1.355 50.749 52.037 0.113 0.000 0.674 155 A CB 0.075 19.122 19.000 0.077 0.000 1.277 155 A HN -0.237 nan 8.150 nan 0.000 0.419 156 P HA 0.450 nan 4.420 nan 0.000 0.271 156 P C 0.149 177.516 177.300 0.113 0.000 1.218 156 P CA 0.335 63.533 63.100 0.163 0.000 0.780 156 P CB 0.812 32.619 31.700 0.178 0.000 0.901 157 A N 4.565 127.442 122.820 0.096 0.000 2.292 157 A HA 0.414 4.732 4.320 -0.004 0.000 0.265 157 A C -2.080 175.559 177.584 0.092 0.000 1.133 157 A CA -0.954 51.112 52.037 0.047 0.000 0.807 157 A CB -1.453 17.543 19.000 -0.006 0.000 1.102 157 A HN 0.417 nan 8.150 nan 0.000 0.502 158 P HA 0.137 nan 4.420 nan 0.000 0.272 158 P C 0.641 178.015 177.300 0.124 0.000 1.223 158 P CA -0.306 62.851 63.100 0.095 0.000 0.784 158 P CB 0.594 32.336 31.700 0.071 0.000 0.923 159 K N 1.870 122.347 120.400 0.127 0.000 2.034 159 K HA -0.277 4.041 4.320 -0.004 0.000 0.214 159 K C 1.049 177.688 176.600 0.066 0.000 1.051 159 K CA 2.130 58.518 56.287 0.169 0.000 0.931 159 K CB -0.448 32.182 32.500 0.218 0.000 0.715 159 K HN 0.393 nan 8.250 nan 0.000 0.446 160 D N -0.611 119.829 120.400 0.066 0.000 2.190 160 D HA -0.204 4.433 4.640 -0.004 0.000 0.200 160 D C 1.717 177.989 176.300 -0.046 0.000 0.992 160 D CA 1.137 55.143 54.000 0.009 0.000 0.854 160 D CB -0.284 40.534 40.800 0.031 0.000 0.936 160 D HN 0.384 nan 8.370 nan 0.000 0.462 161 Y N 1.196 121.440 120.300 -0.094 0.000 2.184 161 Y HA -0.063 4.484 4.550 -0.004 0.000 0.290 161 Y C 2.288 178.079 175.900 -0.181 0.000 1.129 161 Y CA 0.957 58.994 58.100 -0.105 0.000 1.144 161 Y CB -0.236 38.191 38.460 -0.054 0.000 0.995 161 Y HN -0.147 nan 8.280 nan 0.000 0.513 162 I N 0.197 120.699 120.570 -0.114 0.000 2.163 162 I HA -0.386 3.781 4.170 -0.004 0.000 0.243 162 I C 2.685 178.372 176.117 -0.716 0.000 1.085 162 I CA 1.297 62.404 61.300 -0.321 0.000 1.347 162 I CB -0.907 36.945 38.000 -0.246 0.000 1.044 162 I HN 0.331 nan 8.210 nan 0.000 0.408 163 A N 0.753 123.000 122.820 -0.956 0.000 1.927 163 A HA -0.202 4.116 4.320 -0.004 0.000 0.220 163 A C 2.181 179.463 177.584 -0.504 0.000 1.185 163 A CA 2.266 53.713 52.037 -0.984 0.000 0.639 163 A CB -1.245 17.454 19.000 -0.501 0.000 0.820 163 A HN 0.518 nan 8.150 nan 0.000 0.451 164 G N -1.121 107.428 108.800 -0.418 0.000 3.502 164 G HA2 0.281 4.239 3.960 -0.004 0.000 0.267 164 G HA3 0.281 4.239 3.960 -0.004 0.000 0.267 164 G C 1.213 175.881 174.900 -0.387 0.000 1.090 164 G CA 0.996 45.897 45.100 -0.331 0.000 0.795 164 G HN 0.738 nan 8.290 nan 0.000 0.535 165 S N -0.588 114.836 115.700 -0.461 0.000 2.453 165 S HA 0.265 4.733 4.470 -0.004 0.000 0.231 165 S C 2.001 176.471 174.600 -0.216 0.000 1.005 165 S CA 1.088 59.033 58.200 -0.425 0.000 0.949 165 S CB -0.142 62.831 63.200 -0.378 0.000 0.774 165 S HN 1.408 nan 8.310 nan 0.000 0.510 166 G N 0.435 109.129 108.800 -0.176 0.000 2.143 166 G HA2 0.267 4.225 3.960 -0.004 0.000 0.249 166 G HA3 0.267 4.225 3.960 -0.004 0.000 0.249 166 G C 0.875 175.756 174.900 -0.032 0.000 0.981 166 G CA 0.071 45.117 45.100 -0.089 0.000 0.665 166 G HN 1.942 nan 8.290 nan 0.000 0.528 167 G N -1.562 107.204 108.800 -0.057 0.000 2.699 167 G HA2 0.093 4.051 3.960 -0.004 0.000 0.686 167 G HA3 0.093 4.051 3.960 -0.004 0.000 0.686 167 G C 0.761 175.657 174.900 -0.007 0.000 1.301 167 G CA 0.058 45.147 45.100 -0.019 0.000 0.816 167 G HN 1.341 nan 8.290 nan 0.000 0.595 168 I N 0.085 120.613 120.570 -0.070 0.000 2.194 168 I HA -0.154 4.013 4.170 -0.004 0.000 0.246 168 I C 2.563 178.619 176.117 -0.101 0.000 1.093 168 I CA 2.383 63.608 61.300 -0.124 0.000 1.355 168 I CB -0.202 37.651 38.000 -0.245 0.000 1.046 168 I HN 0.534 nan 8.210 nan 0.000 0.413 169 F N 0.929 120.938 119.950 0.097 0.000 2.102 169 F HA -0.143 4.381 4.527 -0.004 0.000 0.298 169 F C 2.648 178.481 175.800 0.054 0.000 1.105 169 F CA 1.453 59.498 58.000 0.075 0.000 1.239 169 F CB -0.760 38.282 39.000 0.070 0.000 0.991 169 F HN -0.067 nan 8.300 nan 0.000 0.474 170 R N -0.385 120.248 120.500 0.222 0.000 2.153 170 R HA -0.030 4.308 4.340 -0.004 0.000 0.218 170 R C 0.494 176.845 176.300 0.085 0.000 1.072 170 R CA 0.872 57.043 56.100 0.120 0.000 0.990 170 R CB -0.429 29.912 30.300 0.069 0.000 0.889 170 R HN 0.274 nan 8.270 nan 0.000 0.452 174 I N 1.498 122.156 120.570 0.146 0.000 2.236 174 I HA -0.329 3.838 4.170 -0.004 0.000 0.249 174 I C 2.212 178.338 176.117 0.014 0.000 1.102 174 I CA 2.010 63.354 61.300 0.073 0.000 1.365 174 I CB -0.009 38.034 38.000 0.071 0.000 1.051 174 I HN 0.409 nan 8.210 nan 0.000 0.420 175 H N 0.442 119.579 119.070 0.111 0.000 2.353 175 H HA -0.172 4.382 4.556 -0.004 0.000 0.300 175 H C 1.841 177.142 175.328 -0.045 0.000 1.090 175 H CA 1.939 58.032 56.048 0.074 0.000 1.327 175 H CB 0.000 29.842 29.762 0.134 0.000 1.383 175 H HN 0.411 nan 8.280 nan 0.000 0.508 176 D N 0.207 120.675 120.400 0.114 0.000 2.183 176 D HA -0.098 4.540 4.640 -0.004 0.000 0.203 176 D C 2.099 178.388 176.300 -0.018 0.000 0.969 176 D CA 0.634 54.651 54.000 0.028 0.000 0.842 176 D CB -0.011 40.816 40.800 0.044 0.000 0.957 176 D HN 0.368 nan 8.370 nan 0.000 0.484 177 L N 0.584 121.792 121.223 -0.025 0.000 2.093 177 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 177 L C 1.300 178.089 176.870 -0.134 0.000 1.085 177 L CA 0.473 55.280 54.840 -0.055 0.000 0.755 177 L CB -0.299 41.738 42.059 -0.037 0.000 0.904 177 L HN -0.055 nan 8.230 nan 0.000 0.435 181 R N -0.715 119.828 120.500 0.071 0.000 2.189 181 R HA -0.010 4.328 4.340 -0.004 0.000 0.223 181 R C 1.752 178.140 176.300 0.147 0.000 1.092 181 R CA 1.476 57.618 56.100 0.069 0.000 0.989 181 R CB -0.332 29.968 30.300 -0.000 0.000 0.876 181 R HN 0.519 nan 8.270 nan 0.000 0.457 182 F N 0.474 120.405 119.950 -0.033 0.000 2.216 182 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 182 F C 1.373 177.065 175.800 -0.180 0.000 1.085 182 F CA 1.156 59.089 58.000 -0.111 0.000 1.326 182 F CB -0.266 38.657 39.000 -0.128 0.000 1.027 182 F HN -0.138 nan 8.300 nan 0.000 0.497 183 F N -0.993 118.944 119.950 -0.022 0.000 2.317 183 F HA 0.145 4.668 4.527 -0.008 0.000 0.290 183 F C 0.631 176.391 175.800 -0.066 0.000 1.075 183 F CA 0.633 58.554 58.000 -0.132 0.000 1.380 183 F CB 0.072 39.002 39.000 -0.117 0.000 1.093 183 F HN -0.415 nan 8.300 nan 0.000 0.524 184 V N 1.270 121.277 119.914 0.156 0.000 2.380 184 V HA 0.194 4.312 4.120 -0.004 0.000 0.268 184 V C -1.896 174.234 176.094 0.060 0.000 1.008 184 V CA -1.254 61.096 62.300 0.083 0.000 0.823 184 V CB 1.099 32.965 31.823 0.072 0.000 1.053 184 V HN -0.069 nan 8.190 nan 0.000 0.446 185 P HA -0.121 nan 4.420 nan 0.000 0.216 185 P C 0.230 177.547 177.300 0.028 0.000 1.150 185 P CA 1.274 64.397 63.100 0.040 0.000 0.843 185 P CB 0.055 31.778 31.700 0.037 0.000 0.787 186 N N 0.355 119.070 118.700 0.024 0.000 2.558 186 N HA 0.183 4.921 4.740 -0.004 0.000 0.233 186 N C -0.617 174.901 175.510 0.014 0.000 1.038 186 N CA -0.481 52.580 53.050 0.018 0.000 0.934 186 N CB 0.403 38.900 38.487 0.016 0.000 1.175 186 N HN -0.056 nan 8.380 nan 0.000 0.512 187 I N 2.422 122.997 120.570 0.009 0.000 2.359 187 I HA 0.089 4.257 4.170 -0.004 0.000 0.294 187 I C 1.393 177.510 176.117 -0.001 0.000 0.987 187 I CA -0.451 60.851 61.300 0.003 0.000 1.225 187 I CB 1.495 39.494 38.000 -0.003 0.000 1.366 187 I HN 0.307 nan 8.210 nan 0.000 0.466 188 V N 2.382 122.294 119.914 -0.003 0.000 3.212 188 V HA 0.367 4.485 4.120 -0.004 0.000 0.244 188 V C 0.546 176.634 176.094 -0.010 0.000 1.151 188 V CA 0.320 62.617 62.300 -0.005 0.000 1.119 188 V CB -0.016 31.806 31.823 -0.002 0.000 0.838 188 V HN 0.716 nan 8.190 nan 0.000 0.470 189 E N 0.001 120.193 120.200 -0.013 0.000 2.312 189 E HA 0.743 5.091 4.350 -0.004 0.000 0.267 189 E C -1.760 174.824 176.600 -0.027 0.000 0.894 189 E CA -0.739 55.649 56.400 -0.019 0.000 0.773 189 E CB 3.207 32.897 29.700 -0.016 0.000 1.241 189 E HN 0.123 nan 8.360 nan 0.000 0.432 190 V N 1.586 121.478 119.914 -0.037 0.000 2.577 190 V HA 0.420 4.538 4.120 -0.004 0.000 0.303 190 V C -0.735 175.324 176.094 -0.059 0.000 1.042 190 V CA -0.572 61.697 62.300 -0.052 0.000 0.872 190 V CB 2.129 33.909 31.823 -0.072 0.000 0.998 190 V HN 0.716 nan 8.190 nan 0.000 0.423 191 T N 3.684 118.205 114.554 -0.055 0.000 2.848 191 T HA 0.850 5.197 4.350 -0.004 0.000 0.285 191 T C -0.405 174.261 174.700 -0.056 0.000 0.995 191 T CA -0.416 61.652 62.100 -0.052 0.000 0.970 191 T CB 1.821 70.670 68.868 -0.033 0.000 0.976 191 T HN 1.023 nan 8.240 nan 0.000 0.441 192 A N 2.256 125.033 122.820 -0.071 0.000 2.515 192 A HA 0.851 5.168 4.320 -0.004 0.000 0.298 192 A C -0.564 177.003 177.584 -0.028 0.000 1.059 192 A CA -0.843 51.167 52.037 -0.046 0.000 0.698 192 A CB 1.662 20.558 19.000 -0.172 0.000 1.289 192 A HN 0.657 nan 8.150 nan 0.000 0.404 193 T N 1.009 115.561 114.554 -0.003 0.000 2.879 193 T HA 0.681 5.029 4.350 -0.004 0.000 0.290 193 T C 0.084 174.679 174.700 -0.176 0.000 0.993 193 T CA -0.063 61.994 62.100 -0.072 0.000 0.975 193 T CB 1.710 70.549 68.868 -0.049 0.000 0.981 193 T HN 1.236 nan 8.240 nan 0.000 0.439 194 G N 1.064 109.586 108.800 -0.463 0.000 2.453 194 G HA2 0.832 4.790 3.960 -0.004 0.000 0.323 194 G HA3 0.832 4.790 3.960 -0.004 0.000 0.323 194 G C -1.121 173.453 174.900 -0.543 0.000 1.198 194 G CA -0.744 43.760 45.100 -0.993 0.000 0.959 194 G HN 0.985 nan 8.290 nan 0.000 0.482 195 A N 0.976 123.680 122.820 -0.193 0.000 2.564 195 A HA 0.831 5.148 4.320 -0.004 0.000 0.288 195 A C -0.946 176.733 177.584 0.159 0.000 1.164 195 A CA -0.908 51.163 52.037 0.056 0.000 0.712 195 A CB 1.634 20.642 19.000 0.014 0.000 1.303 195 A HN 0.552 nan 8.150 nan 0.000 0.418 196 N N 1.016 119.773 118.700 0.095 0.000 2.609 196 N HA 0.330 5.067 4.740 -0.004 0.000 0.268 196 N C 0.092 175.600 175.510 -0.004 0.000 1.106 196 N CA 0.092 53.151 53.050 0.016 0.000 0.823 196 N CB 1.789 40.281 38.487 0.007 0.000 1.263 196 N HN 0.737 nan 8.380 nan 0.000 0.533 197 V N -0.535 119.379 119.914 0.001 0.000 3.661 197 V HA 0.320 4.438 4.120 -0.004 0.000 0.271 197 V C 0.825 177.012 176.094 0.156 0.000 1.315 197 V CA 0.458 62.809 62.300 0.085 0.000 1.072 197 V CB -0.666 31.248 31.823 0.152 0.000 0.830 197 V HN 0.473 nan 8.190 nan 0.000 0.443 198 F N -0.756 119.166 119.950 -0.048 0.000 2.743 198 F HA 0.576 5.101 4.527 -0.004 0.000 0.356 198 F C 0.659 176.436 175.800 -0.039 0.000 0.845 198 F CA 0.300 58.276 58.000 -0.041 0.000 1.058 198 F CB -0.003 38.953 39.000 -0.074 0.000 0.952 198 F HN -0.065 nan 8.300 nan 0.000 0.620 199 S N 1.433 116.548 115.700 -0.974 0.000 2.439 199 S HA 0.283 4.750 4.470 -0.004 0.000 0.282 199 S C 0.598 175.034 174.600 -0.273 0.000 1.170 199 S CA -0.260 57.580 58.200 -0.601 0.000 1.054 199 S CB 1.192 63.858 63.200 -0.889 0.000 0.956 199 S HN 0.392 nan 8.310 nan 0.000 0.490 200 Q N 3.144 122.869 119.800 -0.126 0.000 2.123 200 Q HA -0.020 4.317 4.340 -0.004 0.000 0.199 200 Q C 1.929 177.864 176.000 -0.107 0.000 0.966 200 Q CA 1.597 57.343 55.803 -0.095 0.000 0.845 200 Q CB -0.136 28.570 28.738 -0.053 0.000 0.907 200 Q HN 0.905 nan 8.270 nan 0.000 0.439 201 E N 0.500 120.654 120.200 -0.076 0.000 2.051 201 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 201 E C 1.745 178.352 176.600 0.012 0.000 0.991 201 E CA 1.062 57.441 56.400 -0.035 0.000 0.799 201 E CB -0.097 29.633 29.700 0.050 0.000 0.748 201 E HN 0.361 nan 8.360 nan 0.000 0.449 202 I N 0.848 121.403 120.570 -0.025 0.000 2.315 202 I HA -0.223 3.944 4.170 -0.004 0.000 0.248 202 I C 2.531 178.621 176.117 -0.046 0.000 1.117 202 I CA 0.896 62.196 61.300 0.000 0.000 1.404 202 I CB -0.278 37.642 38.000 -0.134 0.000 1.071 202 I HN 0.197 nan 8.210 nan 0.000 0.419 203 A N 0.371 123.119 122.820 -0.120 0.000 1.969 203 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 203 A C 2.299 179.802 177.584 -0.134 0.000 1.169 203 A CA 1.760 53.722 52.037 -0.125 0.000 0.635 203 A CB -0.608 18.320 19.000 -0.121 0.000 0.810 203 A HN 0.543 nan 8.150 nan 0.000 0.445 204 E N -1.243 118.846 120.200 -0.186 0.000 2.153 204 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 204 E C 0.641 177.006 176.600 -0.391 0.000 0.988 204 E CA 1.051 57.258 56.400 -0.321 0.000 0.811 204 E CB -0.187 29.236 29.700 -0.461 0.000 0.746 204 E HN 0.583 nan 8.360 nan 0.000 0.466 205 F N 0.872 120.767 119.950 -0.092 0.000 2.660 205 F HA 0.266 4.791 4.527 -0.004 0.000 0.302 205 F C -0.111 175.618 175.800 -0.119 0.000 1.103 205 F CA 0.011 57.956 58.000 -0.092 0.000 1.340 205 F CB -0.376 38.572 39.000 -0.085 0.000 1.048 205 F HN -0.065 nan 8.300 nan 0.000 0.551 206 N N 1.426 120.112 118.700 -0.023 0.000 2.696 206 N HA -0.235 4.503 4.740 -0.004 0.000 0.256 206 N C -0.958 174.437 175.510 -0.191 0.000 1.031 206 N CA 0.732 53.717 53.050 -0.108 0.000 0.730 206 N CB -0.731 37.713 38.487 -0.071 0.000 0.894 206 N HN 0.326 nan 8.380 nan 0.000 0.544 207 D N -0.969 119.292 120.400 -0.231 0.000 2.592 207 D HA 0.501 5.139 4.640 -0.004 0.000 0.263 207 D C -1.126 174.932 176.300 -0.404 0.000 1.132 207 D CA -0.458 53.355 54.000 -0.310 0.000 0.996 207 D CB 0.790 41.526 40.800 -0.108 0.000 1.442 207 D HN 0.042 nan 8.370 nan 0.000 0.486 208 Y N 0.046 120.290 120.300 -0.093 0.000 2.420 208 Y HA 0.235 4.783 4.550 -0.003 0.000 0.334 208 Y C 0.852 176.660 175.900 -0.155 0.000 1.094 208 Y CA -0.694 57.333 58.100 -0.121 0.000 1.126 208 Y CB 1.527 39.909 38.460 -0.130 0.000 1.217 208 Y HN 0.268 nan 8.280 nan 0.000 0.462 209 D N -0.978 119.410 120.400 -0.019 0.000 2.349 209 D HA 0.041 4.679 4.640 -0.004 0.000 0.214 209 D C -0.396 175.924 176.300 0.033 0.000 1.063 209 D CA 0.097 54.027 54.000 -0.117 0.000 0.847 209 D CB 0.146 40.612 40.800 -0.556 0.000 0.933 209 D HN 0.647 nan 8.370 nan 0.000 0.513 210 Q N -0.490 119.335 119.800 0.041 0.000 2.403 210 Q HA 0.518 4.855 4.340 -0.004 0.000 0.267 210 Q C -1.502 174.475 176.000 -0.039 0.000 0.991 210 Q CA -1.114 54.711 55.803 0.037 0.000 0.906 210 Q CB 2.066 30.855 28.738 0.085 0.000 1.422 210 Q HN 0.032 nan 8.270 nan 0.000 0.400 211 V N -0.760 119.121 119.914 -0.054 0.000 3.159 211 V HA 0.852 4.970 4.120 -0.004 0.000 0.308 211 V C -1.462 174.636 176.094 0.007 0.000 1.190 211 V CA -0.887 61.368 62.300 -0.075 0.000 1.037 211 V CB 2.087 33.815 31.823 -0.158 0.000 1.060 211 V HN 0.791 nan 8.190 nan 0.000 0.437 212 I N 1.810 122.398 120.570 0.030 0.000 2.498 212 I HA 0.763 4.930 4.170 -0.004 0.000 0.290 212 I C -0.376 175.780 176.117 0.066 0.000 1.032 212 I CA -0.435 60.889 61.300 0.039 0.000 1.073 212 I CB 2.021 40.029 38.000 0.014 0.000 1.251 212 I HN 0.623 nan 8.210 nan 0.000 0.426 213 V N 4.654 124.608 119.914 0.066 0.000 2.680 213 V HA 0.676 4.793 4.120 -0.004 0.000 0.309 213 V C -0.446 175.658 176.094 0.016 0.000 1.052 213 V CA -0.496 61.837 62.300 0.054 0.000 0.908 213 V CB 2.345 34.221 31.823 0.088 0.000 1.001 213 V HN 0.742 nan 8.190 nan 0.000 0.431 214 T N 5.834 120.387 114.554 -0.002 0.000 2.890 214 T HA 0.621 4.969 4.350 -0.004 0.000 0.295 214 T C -0.629 174.062 174.700 -0.016 0.000 0.993 214 T CA -0.297 61.797 62.100 -0.010 0.000 0.979 214 T CB 0.753 69.614 68.868 -0.013 0.000 0.967 214 T HN 0.354 nan 8.240 nan 0.000 0.441 215 L N 2.693 123.908 121.223 -0.014 0.000 2.325 215 L HA 0.658 4.996 4.340 -0.004 0.000 0.278 215 L C 0.422 177.285 176.870 -0.011 0.000 1.023 215 L CA -1.104 53.727 54.840 -0.015 0.000 0.811 215 L CB 1.639 43.690 42.059 -0.013 0.000 1.249 215 L HN 0.384 nan 8.230 nan 0.000 0.431 216 R N 1.070 121.565 120.500 -0.010 0.000 2.338 216 R HA 0.570 4.908 4.340 -0.004 0.000 0.317 216 R C -0.167 176.133 176.300 -0.000 0.000 0.968 216 R CA -0.389 55.708 56.100 -0.004 0.000 0.849 216 R CB 1.496 31.793 30.300 -0.005 0.000 1.128 216 R HN 0.815 nan 8.270 nan 0.000 0.448 217 G N 0.761 109.564 108.800 0.005 0.000 2.476 217 G HA2 0.086 4.044 3.960 -0.004 0.000 0.286 217 G HA3 0.086 4.044 3.960 -0.004 0.000 0.286 217 G C 0.847 175.752 174.900 0.009 0.000 1.177 217 G CA -0.329 44.777 45.100 0.010 0.000 0.870 217 G HN 0.789 nan 8.290 nan 0.000 0.528 218 S N -0.147 115.559 115.700 0.010 0.000 2.440 218 S HA -0.118 4.349 4.470 -0.004 0.000 0.240 218 S C 1.370 175.975 174.600 0.008 0.000 1.014 218 S CA 1.239 59.444 58.200 0.008 0.000 0.980 218 S CB -0.075 63.131 63.200 0.009 0.000 0.775 218 S HN 0.577 nan 8.310 nan 0.000 0.499 219 K N 0.482 120.888 120.400 0.010 0.000 2.514 219 K HA 0.390 4.708 4.320 -0.004 0.000 0.207 219 K C 0.931 177.538 176.600 0.011 0.000 1.035 219 K CA 0.248 56.540 56.287 0.009 0.000 1.113 219 K CB 0.509 33.015 32.500 0.009 0.000 0.846 219 K HN 0.452 nan 8.250 nan 0.000 0.491 220 G N 1.596 110.402 108.800 0.010 0.000 2.175 220 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.244 220 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.244 220 G C -0.349 174.560 174.900 0.016 0.000 0.982 220 G CA -0.229 44.878 45.100 0.012 0.000 0.641 220 G HN 0.359 nan 8.290 nan 0.000 0.527 221 E N -0.158 120.052 120.200 0.017 0.000 2.398 221 E HA 0.576 4.924 4.350 -0.004 0.000 0.263 221 E C 0.540 177.147 176.600 0.013 0.000 1.046 221 E CA 0.188 56.600 56.400 0.020 0.000 0.908 221 E CB 0.818 30.531 29.700 0.022 0.000 0.963 221 E HN 0.368 nan 8.360 nan 0.000 0.431 222 L N 3.555 124.785 121.223 0.012 0.000 2.319 222 L HA 0.425 4.762 4.340 -0.004 0.000 0.281 222 L C -0.912 175.952 176.870 -0.011 0.000 1.005 222 L CA -0.833 54.008 54.840 0.000 0.000 0.828 222 L CB 0.768 42.826 42.059 -0.001 0.000 1.227 222 L HN 0.399 nan 8.230 nan 0.000 0.415 223 I N 3.186 123.746 120.570 -0.017 0.000 2.339 223 I HA 0.276 4.444 4.170 -0.004 0.000 0.290 223 I C -0.075 176.025 176.117 -0.028 0.000 0.994 223 I CA -0.113 61.168 61.300 -0.031 0.000 1.191 223 I CB 1.402 39.386 38.000 -0.027 0.000 1.343 223 I HN 0.428 nan 8.210 nan 0.000 0.458 224 N N 7.052 125.731 118.700 -0.036 0.000 2.443 224 N HA 0.592 5.330 4.740 -0.004 0.000 0.269 224 N C -1.331 174.165 175.510 -0.022 0.000 0.985 224 N CA -0.334 52.701 53.050 -0.025 0.000 0.921 224 N CB 0.996 39.467 38.487 -0.028 0.000 1.195 224 N HN 0.447 nan 8.380 nan 0.000 0.492 225 I N 2.951 123.520 120.570 -0.002 0.000 2.378 225 I HA 0.391 4.558 4.170 -0.004 0.000 0.291 225 I C -0.621 175.513 176.117 0.028 0.000 0.992 225 I CA -1.122 60.184 61.300 0.010 0.000 1.154 225 I CB 1.829 39.847 38.000 0.030 0.000 1.315 225 I HN 0.137 nan 8.210 nan 0.000 0.448 226 V N 6.014 125.943 119.914 0.025 0.000 2.409 226 V HA 0.464 4.582 4.120 -0.004 0.000 0.291 226 V C -0.390 175.733 176.094 0.048 0.000 1.020 226 V CA -0.637 61.684 62.300 0.035 0.000 0.848 226 V CB 1.540 33.382 31.823 0.031 0.000 0.990 226 V HN 0.657 nan 8.190 nan 0.000 0.430 227 N N 2.199 120.929 118.700 0.051 0.000 2.292 227 N HA 0.730 5.468 4.740 -0.004 0.000 0.303 227 N C -0.934 174.620 175.510 0.073 0.000 1.140 227 N CA -0.384 52.703 53.050 0.061 0.000 0.788 227 N CB 2.210 40.723 38.487 0.043 0.000 1.361 227 N HN 0.667 nan 8.380 nan 0.000 0.489 228 S N 0.104 115.867 115.700 0.106 0.000 2.541 228 S HA 0.396 4.863 4.470 -0.004 0.000 0.271 228 S C -0.135 174.573 174.600 0.180 0.000 1.133 228 S CA -0.571 57.718 58.200 0.149 0.000 0.876 228 S CB 0.998 64.301 63.200 0.171 0.000 1.105 228 S HN 0.382 nan 8.310 nan 0.000 0.470 229 R N 2.166 122.809 120.500 0.239 0.000 2.310 229 R HA 0.183 4.520 4.340 -0.004 0.000 0.202 229 R C 0.338 176.826 176.300 0.313 0.000 0.933 229 R CA 0.393 56.654 56.100 0.267 0.000 1.054 229 R CB -0.933 29.517 30.300 0.249 0.000 0.985 229 R HN 0.870 nan 8.270 nan 0.000 0.489 230 H N -4.477 114.625 119.070 0.054 0.000 3.016 230 H HA 0.527 5.080 4.556 -0.004 0.000 0.362 230 H C -1.364 173.833 175.328 -0.218 0.000 1.233 230 H CA -1.217 54.732 56.048 -0.164 0.000 1.124 230 H CB 1.954 31.415 29.762 -0.501 0.000 1.850 230 H HN -0.039 nan 8.280 nan 0.000 0.549 231 C N 3.293 122.443 119.300 -0.249 0.000 3.008 231 C HA 0.185 4.642 4.460 -0.004 0.000 0.405 231 C C 1.535 176.219 174.990 -0.511 0.000 1.046 231 C CA 0.295 59.035 59.018 -0.464 0.000 1.249 231 C CB 0.530 28.003 27.740 -0.445 0.000 1.656 231 C HN 1.011 nan 8.230 nan 0.000 0.517 232 S N 3.086 118.483 115.700 -0.506 0.000 2.419 232 S HA -0.189 4.279 4.470 -0.004 0.000 0.233 232 S C 0.990 175.476 174.600 -0.191 0.000 1.016 232 S CA 1.706 59.728 58.200 -0.297 0.000 0.974 232 S CB -0.450 62.640 63.200 -0.183 0.000 0.786 232 S HN 1.203 nan 8.310 nan 0.000 0.492 233 Y N 0.513 120.758 120.300 -0.092 0.000 2.468 233 Y HA 0.658 5.206 4.550 -0.004 0.000 0.268 233 Y C 1.027 176.890 175.900 -0.062 0.000 1.177 233 Y CA -0.792 57.263 58.100 -0.076 0.000 1.265 233 Y CB -0.457 37.961 38.460 -0.070 0.000 1.103 233 Y HN 0.457 nan 8.280 nan 0.000 0.522 234 G N 0.259 108.948 108.800 -0.185 0.000 2.270 234 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.268 234 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.268 234 G C -2.023 172.868 174.900 -0.015 0.000 1.312 234 G CA -0.820 44.241 45.100 -0.065 0.000 1.050 234 G HN 0.145 nan 8.290 nan 0.000 0.474 235 Y N 2.766 123.035 120.300 -0.052 0.000 2.650 235 Y HA 0.536 5.084 4.550 -0.003 0.000 0.343 235 Y C 0.242 176.183 175.900 0.069 0.000 1.078 235 Y CA -1.493 56.610 58.100 0.006 0.000 1.356 235 Y CB 0.233 38.722 38.460 0.049 0.000 1.204 235 Y HN 0.426 nan 8.280 nan 0.000 0.508 236 D N 4.595 125.037 120.400 0.070 0.000 2.363 236 D HA 0.074 4.711 4.640 -0.004 0.000 0.263 236 D C -0.696 175.567 176.300 -0.061 0.000 1.258 236 D CA 0.541 54.583 54.000 0.070 0.000 0.907 236 D CB 0.553 41.440 40.800 0.145 0.000 1.107 236 D HN 0.511 nan 8.370 nan 0.000 0.495 237 Q N 3.994 123.771 119.800 -0.038 0.000 3.244 237 Q HA 0.262 4.600 4.340 -0.004 0.000 0.249 237 Q C -0.340 175.794 176.000 0.222 0.000 0.951 237 Q CA -0.363 55.460 55.803 0.034 0.000 0.740 237 Q CB 1.120 29.859 28.738 0.001 0.000 1.334 237 Q HN 0.370 nan 8.270 nan 0.000 0.448 238 R N 0.850 121.438 120.500 0.147 0.000 2.668 238 R HA 0.762 5.100 4.340 -0.004 0.000 0.279 238 R C -0.605 175.753 176.300 0.096 0.000 0.976 238 R CA -0.720 55.477 56.100 0.162 0.000 0.978 238 R CB 1.895 32.250 30.300 0.092 0.000 1.133 238 R HN 0.302 nan 8.270 nan 0.000 0.484 239 L N 0.680 121.975 121.223 0.121 0.000 2.482 239 L HA 0.428 4.766 4.340 -0.004 0.000 0.263 239 L C -1.499 175.370 176.870 -0.001 0.000 0.957 239 L CA -0.363 54.462 54.840 -0.025 0.000 0.836 239 L CB 2.170 44.124 42.059 -0.176 0.000 1.324 239 L HN 0.705 nan 8.230 nan 0.000 0.406 240 E N 3.908 124.065 120.200 -0.071 0.000 2.246 240 E HA 0.712 5.060 4.350 -0.004 0.000 0.266 240 E C -1.675 174.863 176.600 -0.102 0.000 0.880 240 E CA -0.758 55.616 56.400 -0.042 0.000 0.762 240 E CB 2.089 31.783 29.700 -0.010 0.000 1.180 240 E HN 0.715 nan 8.360 nan 0.000 0.416 241 A N 4.847 127.618 122.820 -0.081 0.000 2.273 241 A HA 0.538 4.855 4.320 -0.004 0.000 0.315 241 A C -1.519 176.090 177.584 0.043 0.000 1.256 241 A CA -0.570 51.403 52.037 -0.106 0.000 0.851 241 A CB 0.238 19.137 19.000 -0.169 0.000 1.172 241 A HN 0.578 nan 8.150 nan 0.000 0.508 242 F N 2.902 122.805 119.950 -0.078 0.000 2.444 242 F HA 0.703 5.230 4.527 -0.000 0.000 0.342 242 F C 0.420 176.202 175.800 -0.030 0.000 1.121 242 F CA -0.061 57.913 58.000 -0.043 0.000 0.997 242 F CB 1.542 40.517 39.000 -0.041 0.000 1.130 242 F HN 0.693 nan 8.300 nan 0.000 0.454 243 G N 1.849 110.195 108.800 -0.757 0.000 3.042 243 G HA2 0.345 4.303 3.960 -0.004 0.000 0.278 243 G HA3 0.345 4.303 3.960 -0.004 0.000 0.278 243 G C 0.111 174.588 174.900 -0.704 0.000 1.371 243 G CA -0.268 44.507 45.100 -0.542 0.000 1.009 243 G HN 0.754 nan 8.290 nan 0.000 0.523 244 S N -1.066 114.428 115.700 -0.342 0.000 2.442 244 S HA -0.052 4.415 4.470 -0.004 0.000 0.236 244 S C 1.308 175.780 174.600 -0.214 0.000 1.007 244 S CA 1.224 59.284 58.200 -0.234 0.000 0.965 244 S CB -0.062 63.071 63.200 -0.112 0.000 0.773 244 S HN 0.494 nan 8.310 nan 0.000 0.504 245 K N 0.841 121.109 120.400 -0.221 0.000 2.469 245 K HA 0.473 4.791 4.320 -0.004 0.000 0.204 245 K C 0.449 176.958 176.600 -0.152 0.000 1.047 245 K CA 0.137 56.336 56.287 -0.147 0.000 1.072 245 K CB 1.241 33.686 32.500 -0.092 0.000 0.863 245 K HN 0.455 nan 8.250 nan 0.000 0.530 249 A N 2.350 125.210 122.820 0.066 0.000 2.454 249 A HA 0.997 5.314 4.320 -0.004 0.000 0.302 249 A C -0.988 176.653 177.584 0.095 0.000 1.079 249 A CA -0.191 51.890 52.037 0.073 0.000 0.731 249 A CB 2.063 21.096 19.000 0.055 0.000 1.299 249 A HN 0.793 nan 8.150 nan 0.000 0.413 250 A N 1.613 124.517 122.820 0.139 0.000 2.303 250 A HA 0.661 4.978 4.320 -0.004 0.000 0.320 250 A C -0.598 177.053 177.584 0.112 0.000 1.192 250 A CA -0.602 51.521 52.037 0.144 0.000 0.821 250 A CB 0.451 19.604 19.000 0.255 0.000 1.188 250 A HN 0.768 nan 8.150 nan 0.000 0.492 251 D N 1.020 121.450 120.400 0.050 0.000 2.433 251 D HA 0.171 4.808 4.640 -0.004 0.000 0.255 251 D C -0.052 176.257 176.300 0.015 0.000 1.226 251 D CA -0.171 53.845 54.000 0.026 0.000 1.015 251 D CB 0.615 41.414 40.800 -0.002 0.000 1.091 251 D HN 0.525 nan 8.370 nan 0.000 0.527 252 N N -0.119 118.583 118.700 0.003 0.000 2.408 252 N HA 0.341 5.079 4.740 -0.004 0.000 0.260 252 N C -0.236 175.252 175.510 -0.035 0.000 1.242 252 N CA -0.167 52.881 53.050 -0.004 0.000 0.959 252 N CB 0.983 39.480 38.487 0.017 0.000 1.201 252 N HN 0.263 nan 8.380 nan 0.000 0.511 253 I N 1.038 121.588 120.570 -0.033 0.000 2.530 253 I HA 0.387 4.555 4.170 -0.004 0.000 0.297 253 I C 0.276 176.239 176.117 -0.255 0.000 1.011 253 I CA -0.592 60.671 61.300 -0.061 0.000 1.107 253 I CB 1.720 39.763 38.000 0.072 0.000 1.285 253 I HN 0.210 nan 8.210 nan 0.000 0.436 254 R N 5.497 125.783 120.500 -0.356 0.000 2.832 254 R HA 0.413 4.751 4.340 -0.004 0.000 0.271 254 R C -1.728 174.154 176.300 -0.696 0.000 0.996 254 R CA -1.447 54.322 56.100 -0.551 0.000 0.977 254 R CB 1.306 31.435 30.300 -0.285 0.000 1.168 254 R HN 0.367 nan 8.270 nan 0.000 0.482 255 P HA -0.090 nan 4.420 nan 0.000 0.225 255 P C 0.052 177.280 177.300 -0.120 0.000 1.156 255 P CA 1.225 64.108 63.100 -0.362 0.000 0.787 255 P CB 0.360 31.947 31.700 -0.189 0.000 0.802 256 T N -4.413 110.061 114.554 -0.133 0.000 2.864 256 T HA 0.381 4.729 4.350 -0.004 0.000 0.299 256 T C 0.466 175.123 174.700 -0.072 0.000 1.166 256 T CA -0.258 61.802 62.100 -0.067 0.000 1.007 256 T CB 1.311 70.151 68.868 -0.045 0.000 1.219 256 T HN -0.075 nan 8.240 nan 0.000 0.506 257 T N -0.914 113.615 114.554 -0.042 0.000 3.206 257 T HA 0.335 4.683 4.350 -0.004 0.000 0.253 257 T C 0.525 175.208 174.700 -0.028 0.000 1.042 257 T CA -0.376 61.703 62.100 -0.036 0.000 0.931 257 T CB -0.682 68.175 68.868 -0.018 0.000 1.029 257 T HN 0.555 nan 8.240 nan 0.000 0.564 258 V N 2.075 121.968 119.914 -0.035 0.000 2.637 258 V HA 0.372 4.490 4.120 -0.004 0.000 0.296 258 V C 0.458 176.527 176.094 -0.041 0.000 1.046 258 V CA -0.324 61.961 62.300 -0.025 0.000 1.066 258 V CB 0.284 32.092 31.823 -0.026 0.000 0.968 258 V HN 0.472 nan 8.190 nan 0.000 0.483 259 R N 3.205 123.693 120.500 -0.021 0.000 2.628 259 R HA 0.535 4.873 4.340 -0.004 0.000 0.288 259 R C -0.793 175.444 176.300 -0.104 0.000 0.980 259 R CA -0.855 55.192 56.100 -0.087 0.000 0.891 259 R CB 2.453 32.721 30.300 -0.054 0.000 1.188 259 R HN 0.670 nan 8.270 nan 0.000 0.450 260 K N 1.906 122.164 120.400 -0.237 0.000 2.207 260 K HA 0.394 4.712 4.320 -0.004 0.000 0.255 260 K C -1.350 175.028 176.600 -0.369 0.000 0.941 260 K CA -0.761 55.433 56.287 -0.155 0.000 0.825 260 K CB 1.041 33.490 32.500 -0.085 0.000 1.119 260 K HN 0.609 nan 8.250 nan 0.000 0.430 261 H N 1.972 121.030 119.070 -0.020 0.000 2.744 261 H HA 0.337 4.891 4.556 -0.004 0.000 0.339 261 H C -0.802 174.516 175.328 -0.016 0.000 1.004 261 H CA -0.835 55.202 56.048 -0.019 0.000 1.257 261 H CB 1.260 31.012 29.762 -0.017 0.000 1.552 261 H HN 0.781 nan 8.280 nan 0.000 0.522 262 N N 0.566 119.311 118.700 0.075 0.000 3.418 262 N HA 0.451 5.189 4.740 -0.004 0.000 0.316 262 N C 0.561 176.087 175.510 0.028 0.000 1.601 262 N CA -0.436 52.639 53.050 0.042 0.000 0.805 262 N CB 0.199 38.697 38.487 0.018 0.000 1.873 262 N HN 0.400 nan 8.380 nan 0.000 0.615 263 A N -0.715 122.114 122.820 0.014 0.000 2.067 263 A HA -0.060 4.257 4.320 -0.004 0.000 0.219 263 A C 1.434 179.019 177.584 0.002 0.000 1.158 263 A CA 1.174 53.216 52.037 0.008 0.000 0.661 263 A CB -0.816 18.187 19.000 0.004 0.000 0.801 263 A HN 0.696 nan 8.150 nan 0.000 0.452 264 E N -0.055 120.143 120.200 -0.003 0.000 2.086 264 E HA 0.051 4.399 4.350 -0.004 0.000 0.190 264 E C 0.527 177.118 176.600 -0.015 0.000 0.975 264 E CA 0.906 57.300 56.400 -0.011 0.000 0.813 264 E CB -0.028 29.663 29.700 -0.016 0.000 0.768 264 E HN 0.657 nan 8.360 nan 0.000 0.457 265 S N -0.409 115.281 115.700 -0.018 0.000 2.633 265 S HA 0.229 4.696 4.470 -0.004 0.000 0.271 265 S C -0.415 174.164 174.600 -0.036 0.000 1.112 265 S CA -0.786 57.398 58.200 -0.026 0.000 0.828 265 S CB 1.462 64.635 63.200 -0.044 0.000 1.086 265 S HN 0.112 nan 8.310 nan 0.000 0.461 266 T N -1.695 112.840 114.554 -0.031 0.000 2.938 266 T HA 0.786 5.134 4.350 -0.004 0.000 0.285 266 T C -0.138 174.439 174.700 -0.204 0.000 1.028 266 T CA -0.136 61.936 62.100 -0.047 0.000 1.005 266 T CB 0.681 69.660 68.868 0.186 0.000 1.157 266 T HN 1.037 nan 8.240 nan 0.000 0.550 267 E N -0.449 119.477 120.200 -0.458 0.000 2.883 267 E HA -0.184 4.164 4.350 -0.004 0.000 0.271 267 E C -0.399 176.035 176.600 -0.277 0.000 1.049 267 E CA 0.759 56.971 56.400 -0.314 0.000 0.817 267 E CB -1.793 27.855 29.700 -0.087 0.000 1.407 267 E HN 0.715 nan 8.360 nan 0.000 0.434 268 Q N -0.210 119.391 119.800 -0.331 0.000 2.263 268 Q HA 0.372 4.710 4.340 -0.004 0.000 0.270 268 Q C 0.177 176.073 176.000 -0.173 0.000 1.104 268 Q CA 0.696 56.376 55.803 -0.205 0.000 0.909 268 Q CB 0.951 29.585 28.738 -0.174 0.000 1.214 268 Q HN 0.335 nan 8.270 nan 0.000 0.400 269 A N 3.538 126.276 122.820 -0.137 0.000 2.288 269 A HA 0.410 4.728 4.320 -0.004 0.000 0.328 269 A C -0.451 177.070 177.584 -0.106 0.000 1.123 269 A CA -0.924 51.044 52.037 -0.116 0.000 0.861 269 A CB 0.820 19.753 19.000 -0.112 0.000 1.272 269 A HN 0.634 nan 8.150 nan 0.000 0.490 270 D N 0.764 121.100 120.400 -0.106 0.000 2.368 270 D HA 0.331 4.968 4.640 -0.004 0.000 0.240 270 D C -2.276 173.963 176.300 -0.102 0.000 1.169 270 D CA -0.427 53.511 54.000 -0.103 0.000 0.906 270 D CB -0.239 40.485 40.800 -0.128 0.000 1.187 270 D HN 0.170 nan 8.370 nan 0.000 0.435 271 P HA 0.112 nan 4.420 nan 0.000 0.272 271 P C 0.029 177.283 177.300 -0.076 0.000 1.223 271 P CA -0.290 62.789 63.100 -0.034 0.000 0.784 271 P CB 0.492 32.181 31.700 -0.018 0.000 0.923 272 I N -1.923 118.636 120.570 -0.018 0.000 3.079 272 I HA 0.302 4.470 4.170 -0.004 0.000 0.295 272 I C -0.010 176.077 176.117 -0.049 0.000 1.094 272 I CA -0.614 60.639 61.300 -0.078 0.000 1.295 272 I CB 0.053 38.072 38.000 0.031 0.000 1.443 272 I HN 0.023 nan 8.210 nan 0.000 0.607 273 F N 2.300 122.252 119.950 0.003 0.000 2.635 273 F HA -0.045 4.479 4.527 -0.004 0.000 0.379 273 F C 1.351 177.128 175.800 -0.038 0.000 1.094 273 F CA 0.580 58.573 58.000 -0.012 0.000 1.300 273 F CB -0.521 38.485 39.000 0.009 0.000 1.035 273 F HN 0.601 nan 8.300 nan 0.000 0.581 274 N N 1.164 119.879 118.700 0.025 0.000 2.388 274 N HA 0.092 4.830 4.740 -0.004 0.000 0.176 274 N C -0.613 174.550 175.510 -0.578 0.000 1.062 274 N CA 0.279 53.110 53.050 -0.364 0.000 0.895 274 N CB 0.184 38.231 38.487 -0.733 0.000 1.018 274 N HN 0.252 nan 8.380 nan 0.000 0.456 275 F N 0.299 120.223 119.950 -0.043 0.000 2.469 275 F HA 0.248 4.773 4.527 -0.004 0.000 0.332 275 F C 0.728 176.380 175.800 -0.247 0.000 1.103 275 F CA -1.465 56.385 58.000 -0.251 0.000 0.979 275 F CB 0.760 39.558 39.000 -0.337 0.000 1.137 275 F HN -0.069 nan 8.300 nan 0.000 0.463 276 F N 1.366 121.300 119.950 -0.026 0.000 2.161 276 F HA -0.190 4.335 4.527 -0.004 0.000 0.300 276 F C 1.772 177.734 175.800 0.270 0.000 1.089 276 F CA 1.338 59.432 58.000 0.157 0.000 1.282 276 F CB -1.374 37.715 39.000 0.148 0.000 1.010 276 F HN 0.337 nan 8.300 nan 0.000 0.485 277 L N 0.159 121.112 121.223 -0.451 0.000 2.127 277 L HA -0.065 4.272 4.340 -0.004 0.000 0.211 277 L C 1.841 178.666 176.870 -0.075 0.000 1.089 277 L CA 1.792 56.539 54.840 -0.155 0.000 0.757 277 L CB -1.487 40.286 42.059 -0.476 0.000 0.899 277 L HN 0.264 nan 8.230 nan 0.000 0.434 278 E N -0.028 120.042 120.200 -0.217 0.000 2.060 278 E HA -0.149 4.199 4.350 -0.004 0.000 0.189 278 E C 2.245 178.486 176.600 -0.597 0.000 0.974 278 E CA 0.671 56.785 56.400 -0.478 0.000 0.808 278 E CB -0.150 29.114 29.700 -0.726 0.000 0.768 278 E HN 0.354 nan 8.360 nan 0.000 0.453 279 R N 0.685 120.954 120.500 -0.385 0.000 2.081 279 R HA -0.147 4.190 4.340 -0.004 0.000 0.235 279 R C 0.801 176.864 176.300 -0.395 0.000 1.131 279 R CA 1.482 57.384 56.100 -0.329 0.000 0.960 279 R CB -0.389 29.756 30.300 -0.257 0.000 0.856 279 R HN 0.178 nan 8.270 nan 0.000 0.436 280 Y N 0.853 121.216 120.300 0.104 0.000 2.683 280 Y HA 0.199 4.747 4.550 -0.004 0.000 0.297 280 Y C 1.215 177.173 175.900 0.096 0.000 1.147 280 Y CA -0.689 57.443 58.100 0.053 0.000 1.274 280 Y CB -0.174 38.258 38.460 -0.047 0.000 1.143 280 Y HN 0.189 nan 8.280 nan 0.000 0.527 281 D N 0.895 121.391 120.400 0.161 0.000 2.103 281 D HA -0.240 4.398 4.640 -0.004 0.000 0.190 281 D C 2.205 178.608 176.300 0.172 0.000 0.997 281 D CA 1.656 55.749 54.000 0.156 0.000 0.833 281 D CB 0.278 41.090 40.800 0.020 0.000 0.961 281 D HN 0.351 nan 8.370 nan 0.000 0.447 282 A N 1.034 123.930 122.820 0.127 0.000 1.908 282 A HA -0.060 4.257 4.320 -0.004 0.000 0.218 282 A C 2.474 180.152 177.584 0.156 0.000 1.181 282 A CA 2.679 54.793 52.037 0.128 0.000 0.627 282 A CB -0.912 18.152 19.000 0.107 0.000 0.818 282 A HN 0.384 nan 8.150 nan 0.000 0.445 283 A N -1.309 121.613 122.820 0.170 0.000 1.908 283 A HA -0.120 4.198 4.320 -0.004 0.000 0.218 283 A C 2.080 179.701 177.584 0.063 0.000 1.181 283 A CA 1.705 53.828 52.037 0.142 0.000 0.627 283 A CB -0.847 18.209 19.000 0.093 0.000 0.818 283 A HN 0.577 nan 8.150 nan 0.000 0.445 284 Y N 0.189 120.573 120.300 0.139 0.000 2.224 284 Y HA -0.138 4.410 4.550 -0.003 0.000 0.289 284 Y C 2.399 178.320 175.900 0.034 0.000 1.146 284 Y CA 1.677 59.815 58.100 0.063 0.000 1.182 284 Y CB -0.231 38.246 38.460 0.029 0.000 0.983 284 Y HN 0.285 nan 8.280 nan 0.000 0.524 285 K N -0.508 120.013 120.400 0.202 0.000 2.057 285 K HA -0.081 4.237 4.320 -0.004 0.000 0.206 285 K C 2.364 179.016 176.600 0.086 0.000 1.050 285 K CA 1.036 57.402 56.287 0.131 0.000 0.935 285 K CB -0.299 32.270 32.500 0.114 0.000 0.715 285 K HN 0.238 nan 8.250 nan 0.000 0.439 286 A N 1.409 124.283 122.820 0.090 0.000 1.930 286 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 286 A C 2.039 179.553 177.584 -0.116 0.000 1.175 286 A CA 1.434 53.525 52.037 0.089 0.000 0.627 286 A CB -0.350 18.784 19.000 0.222 0.000 0.815 286 A HN 0.372 nan 8.150 nan 0.000 0.443 287 E N -0.592 119.393 120.200 -0.357 0.000 2.077 287 E HA -0.195 4.152 4.350 -0.004 0.000 0.193 287 E C 1.879 178.260 176.600 -0.365 0.000 0.989 287 E CA 1.260 57.107 56.400 -0.921 0.000 0.800 287 E CB -0.171 29.121 29.700 -0.679 0.000 0.746 287 E HN 0.430 nan 8.360 nan 0.000 0.452 288 L N 0.836 122.008 121.223 -0.086 0.000 2.046 288 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 288 L C 2.275 179.205 176.870 0.099 0.000 1.077 288 L CA 2.134 57.007 54.840 0.055 0.000 0.747 288 L CB -0.746 41.379 42.059 0.111 0.000 0.896 288 L HN 0.180 nan 8.230 nan 0.000 0.432 289 A N -1.771 121.084 122.820 0.059 0.000 1.908 289 A HA -0.224 4.094 4.320 -0.004 0.000 0.218 289 A C 2.270 179.915 177.584 0.101 0.000 1.181 289 A CA 2.341 54.425 52.037 0.078 0.000 0.627 289 A CB -1.193 17.854 19.000 0.077 0.000 0.818 289 A HN 0.498 nan 8.150 nan 0.000 0.445 290 T N -0.910 113.697 114.554 0.087 0.000 2.867 290 T HA -0.088 4.259 4.350 -0.004 0.000 0.268 290 T C 1.548 176.409 174.700 0.269 0.000 1.057 290 T CA 1.381 63.581 62.100 0.167 0.000 1.136 290 T CB -0.332 68.647 68.868 0.184 0.000 0.874 290 T HN 0.472 nan 8.240 nan 0.000 0.466 291 F N 2.404 122.372 119.950 0.031 0.000 2.113 291 F HA 0.114 4.638 4.527 -0.004 0.000 0.297 291 F C 2.414 178.319 175.800 0.175 0.000 1.103 291 F CA 0.617 58.655 58.000 0.064 0.000 1.248 291 F CB -0.963 37.966 39.000 -0.119 0.000 0.999 291 F HN 0.141 nan 8.300 nan 0.000 0.475 292 A N -0.153 122.695 122.820 0.046 0.000 1.883 292 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 292 A C 2.136 179.706 177.584 -0.024 0.000 1.186 292 A CA 1.901 53.895 52.037 -0.072 0.000 0.624 292 A CB -1.047 17.953 19.000 0.000 0.000 0.822 292 A HN 0.489 nan 8.150 nan 0.000 0.444 293 Q N -0.095 119.735 119.800 0.051 0.000 2.167 293 Q HA -0.019 4.319 4.340 -0.004 0.000 0.202 293 Q C 1.870 177.882 176.000 0.020 0.000 0.970 293 Q CA 1.930 57.758 55.803 0.042 0.000 0.855 293 Q CB -0.917 27.864 28.738 0.072 0.000 0.911 293 Q HN 0.514 nan 8.270 nan 0.000 0.438 294 G N -0.005 108.850 108.800 0.092 0.000 2.422 294 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.218 294 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.218 294 G C 1.390 176.178 174.900 -0.187 0.000 1.140 294 G CA 0.721 45.769 45.100 -0.086 0.000 0.775 294 G HN 0.413 nan 8.290 nan 0.000 0.545 295 I N -0.053 120.493 120.570 -0.040 0.000 2.315 295 I HA -0.092 4.076 4.170 -0.004 0.000 0.248 295 I C 2.993 179.057 176.117 -0.088 0.000 1.117 295 I CA 0.768 62.015 61.300 -0.089 0.000 1.404 295 I CB -0.111 37.762 38.000 -0.213 0.000 1.071 295 I HN 0.064 nan 8.210 nan 0.000 0.419 296 R N 0.456 120.911 120.500 -0.074 0.000 2.090 296 R HA -0.112 4.226 4.340 -0.004 0.000 0.228 296 R C 1.720 177.985 176.300 -0.058 0.000 1.110 296 R CA 1.250 57.317 56.100 -0.055 0.000 0.973 296 R CB -0.218 30.060 30.300 -0.035 0.000 0.869 296 R HN 0.373 nan 8.270 nan 0.000 0.440 297 D N -0.693 119.662 120.400 -0.075 0.000 2.162 297 D HA -0.017 4.620 4.640 -0.004 0.000 0.203 297 D C 1.306 177.545 176.300 -0.103 0.000 0.967 297 D CA 1.392 55.345 54.000 -0.078 0.000 0.840 297 D CB -0.063 40.690 40.800 -0.079 0.000 0.972 297 D HN 0.401 nan 8.370 nan 0.000 0.482 298 G N 1.137 109.842 108.800 -0.157 0.000 2.168 298 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.257 298 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.257 298 G C 0.802 175.604 174.900 -0.163 0.000 0.997 298 G CA 0.333 45.337 45.100 -0.159 0.000 0.708 298 G HN 0.281 nan 8.290 nan 0.000 0.520 299 Q N -0.108 119.583 119.800 -0.183 0.000 2.320 299 Q HA 0.407 4.745 4.340 -0.004 0.000 0.201 299 Q C 1.390 177.287 176.000 -0.172 0.000 0.910 299 Q CA 0.919 56.639 55.803 -0.137 0.000 0.946 299 Q CB 0.603 29.287 28.738 -0.090 0.000 1.062 299 Q HN 1.804 nan 8.270 nan 0.000 0.503 300 G N 0.680 109.283 108.800 -0.329 0.000 2.541 300 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.686 300 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.686 300 G C -1.215 173.407 174.900 -0.463 0.000 1.286 300 G CA -1.006 43.898 45.100 -0.326 0.000 0.894 300 G HN 0.082 nan 8.290 nan 0.000 0.575 301 F N -0.162 119.856 119.950 0.113 0.000 2.611 301 F HA 0.879 5.403 4.527 -0.004 0.000 0.324 301 F C 0.663 176.549 175.800 0.143 0.000 1.061 301 F CA -0.383 57.704 58.000 0.145 0.000 0.954 301 F CB 2.587 41.694 39.000 0.179 0.000 1.301 301 F HN 0.781 nan 8.300 nan 0.000 0.482 302 S N 1.763 117.706 115.700 0.406 0.000 2.649 302 S HA 0.587 5.055 4.470 -0.004 0.000 0.274 302 S C -3.060 171.728 174.600 0.312 0.000 1.176 302 S CA -1.188 57.174 58.200 0.270 0.000 0.988 302 S CB 1.026 64.335 63.200 0.182 0.000 1.071 302 S HN 0.247 nan 8.310 nan 0.000 0.478 303 P HA 0.249 nan 4.420 nan 0.000 0.269 303 P C -0.632 176.803 177.300 0.226 0.000 1.209 303 P CA -0.219 63.003 63.100 0.203 0.000 0.776 303 P CB 0.377 32.254 31.700 0.295 0.000 0.876 304 N N 1.000 119.828 118.700 0.214 0.000 2.604 304 N HA 0.194 4.932 4.740 -0.004 0.000 0.297 304 N C 0.518 176.165 175.510 0.228 0.000 1.266 304 N CA -0.705 52.492 53.050 0.245 0.000 0.961 304 N CB -0.198 38.432 38.487 0.239 0.000 1.166 304 N HN 0.209 nan 8.380 nan 0.000 0.601 305 F N -0.066 119.949 119.950 0.108 0.000 2.091 305 F HA -0.175 4.349 4.527 -0.004 0.000 0.299 305 F C 2.218 178.069 175.800 0.084 0.000 1.103 305 F CA 1.939 59.986 58.000 0.077 0.000 1.228 305 F CB -0.077 38.964 39.000 0.068 0.000 0.984 305 F HN 0.658 nan 8.300 nan 0.000 0.477 306 E N 0.646 121.022 120.200 0.293 0.000 2.118 306 E HA -0.214 4.133 4.350 -0.004 0.000 0.195 306 E C 1.817 178.466 176.600 0.082 0.000 0.992 306 E CA 1.815 58.323 56.400 0.180 0.000 0.804 306 E CB -0.508 29.297 29.700 0.175 0.000 0.741 306 E HN 0.446 nan 8.360 nan 0.000 0.458 307 D N -1.047 119.416 120.400 0.105 0.000 2.218 307 D HA -0.095 4.543 4.640 -0.004 0.000 0.204 307 D C 1.765 178.150 176.300 0.142 0.000 0.976 307 D CA 1.286 55.347 54.000 0.102 0.000 0.853 307 D CB -0.372 40.514 40.800 0.145 0.000 0.939 307 D HN 0.371 nan 8.370 nan 0.000 0.481 308 G N 0.712 109.571 108.800 0.098 0.000 2.403 308 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.216 308 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.216 308 G C 1.875 176.733 174.900 -0.070 0.000 1.154 308 G CA 0.338 45.462 45.100 0.041 0.000 0.784 308 G HN 0.203 nan 8.290 nan 0.000 0.538 309 V N 1.300 121.125 119.914 -0.148 0.000 2.270 309 V HA -0.102 4.015 4.120 -0.004 0.000 0.245 309 V C 2.753 178.831 176.094 -0.026 0.000 1.043 309 V CA 1.419 63.658 62.300 -0.102 0.000 1.014 309 V CB -0.413 31.381 31.823 -0.049 0.000 0.645 309 V HN 0.367 nan 8.190 nan 0.000 0.447 310 I N 0.648 121.215 120.570 -0.005 0.000 2.394 310 I HA -0.197 3.971 4.170 -0.004 0.000 0.251 310 I C 2.654 178.760 176.117 -0.018 0.000 1.136 310 I CA 1.308 62.605 61.300 -0.005 0.000 1.425 310 I CB -0.605 37.396 38.000 0.002 0.000 1.079 310 I HN 0.278 nan 8.210 nan 0.000 0.425 311 A N 0.912 123.720 122.820 -0.020 0.000 1.902 311 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 311 A C 2.262 179.845 177.584 -0.000 0.000 1.181 311 A CA 1.542 53.555 52.037 -0.041 0.000 0.623 311 A CB -0.701 18.270 19.000 -0.047 0.000 0.818 311 A HN 0.389 nan 8.150 nan 0.000 0.443 312 L N 0.096 121.327 121.223 0.014 0.000 2.056 312 L HA -0.086 4.251 4.340 -0.004 0.000 0.207 312 L C 2.106 178.975 176.870 -0.002 0.000 1.078 312 L CA 2.295 57.141 54.840 0.011 0.000 0.749 312 L CB -0.679 41.378 42.059 -0.004 0.000 0.901 312 L HN 0.512 nan 8.230 nan 0.000 0.433 313 E N -0.440 119.754 120.200 -0.010 0.000 2.110 313 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 313 E C 2.260 178.843 176.600 -0.028 0.000 0.988 313 E CA 1.518 57.909 56.400 -0.015 0.000 0.804 313 E CB -0.271 29.423 29.700 -0.010 0.000 0.745 313 E HN 0.516 nan 8.360 nan 0.000 0.458 314 L N 0.466 121.672 121.223 -0.029 0.000 2.056 314 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 314 L C 2.608 179.444 176.870 -0.057 0.000 1.078 314 L CA 0.902 55.716 54.840 -0.042 0.000 0.749 314 L CB -0.478 41.559 42.059 -0.036 0.000 0.901 314 L HN 0.152 nan 8.230 nan 0.000 0.433 315 A N 0.269 123.077 122.820 -0.021 0.000 1.902 315 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 315 A C 2.027 179.573 177.584 -0.064 0.000 1.181 315 A CA 1.847 53.887 52.037 0.006 0.000 0.623 315 A CB -0.529 18.524 19.000 0.088 0.000 0.818 315 A HN 0.426 nan 8.150 nan 0.000 0.443 316 N N 0.458 119.132 118.700 -0.043 0.000 2.188 316 N HA -0.079 4.658 4.740 -0.004 0.000 0.184 316 N C 1.848 177.294 175.510 -0.106 0.000 1.018 316 N CA 1.494 54.513 53.050 -0.053 0.000 0.858 316 N CB -0.575 37.896 38.487 -0.026 0.000 0.989 316 N HN 0.470 nan 8.380 nan 0.000 0.426 317 A N 0.461 123.215 122.820 -0.110 0.000 1.933 317 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 317 A C 2.637 180.092 177.584 -0.215 0.000 1.175 317 A CA 1.100 53.063 52.037 -0.123 0.000 0.628 317 A CB -0.966 17.980 19.000 -0.091 0.000 0.814 317 A HN 0.404 nan 8.150 nan 0.000 0.444 318 C N -1.366 117.730 119.300 -0.340 0.000 2.436 318 C HA -0.088 4.370 4.460 -0.004 0.000 0.277 318 C C 2.529 176.990 174.990 -0.883 0.000 1.241 318 C CA 1.192 59.814 59.018 -0.659 0.000 1.721 318 C CB -1.402 25.761 27.740 -0.961 0.000 2.043 318 C HN 0.689 nan 8.230 nan 0.000 0.472 319 L N 1.250 121.997 121.223 -0.793 0.000 2.012 319 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 319 L C 2.526 179.329 176.870 -0.113 0.000 1.073 319 L CA 1.992 56.642 54.840 -0.318 0.000 0.748 319 L CB -0.941 41.124 42.059 0.010 0.000 0.891 319 L HN 0.342 nan 8.230 nan 0.000 0.431 320 E N -0.959 119.168 120.200 -0.121 0.000 2.077 320 E HA -0.219 4.128 4.350 -0.004 0.000 0.193 320 E C 2.278 178.843 176.600 -0.059 0.000 0.989 320 E CA 1.353 57.718 56.400 -0.058 0.000 0.800 320 E CB -0.081 29.586 29.700 -0.056 0.000 0.746 320 E HN 0.597 nan 8.360 nan 0.000 0.452 321 S N 0.013 115.646 115.700 -0.112 0.000 2.356 321 S HA -0.128 4.340 4.470 -0.004 0.000 0.223 321 S C 2.087 176.651 174.600 -0.059 0.000 1.032 321 S CA 1.401 59.548 58.200 -0.088 0.000 1.005 321 S CB -0.152 62.977 63.200 -0.119 0.000 0.867 321 S HN 0.343 nan 8.310 nan 0.000 0.449 322 A N 0.749 123.524 122.820 -0.076 0.000 1.933 322 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 322 A C 2.115 179.752 177.584 0.088 0.000 1.175 322 A CA 1.631 53.670 52.037 0.003 0.000 0.628 322 A CB -0.676 18.375 19.000 0.085 0.000 0.814 322 A HN 0.738 nan 8.150 nan 0.000 0.444 323 Q N -0.967 118.899 119.800 0.110 0.000 2.378 323 Q HA -0.059 4.279 4.340 -0.004 0.000 0.205 323 Q C 1.819 177.857 176.000 0.062 0.000 0.954 323 Q CA 1.504 57.380 55.803 0.120 0.000 0.901 323 Q CB -0.041 28.759 28.738 0.103 0.000 0.981 323 Q HN 0.873 nan 8.270 nan 0.000 0.483 324 T N -4.931 109.641 114.554 0.030 0.000 3.001 324 T HA 0.291 4.638 4.350 -0.004 0.000 0.251 324 T C 1.285 175.990 174.700 0.009 0.000 1.040 324 T CA 0.344 62.453 62.100 0.015 0.000 0.985 324 T CB 0.751 69.621 68.868 0.002 0.000 1.011 324 T HN 0.296 nan 8.240 nan 0.000 0.509 325 G N 2.642 111.444 108.800 0.005 0.000 2.198 325 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.257 325 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.257 325 G C -0.063 174.833 174.900 -0.008 0.000 1.042 325 G CA 0.251 45.351 45.100 -0.001 0.000 0.791 325 G HN 1.041 nan 8.290 nan 0.000 0.502 326 R N -1.881 118.610 120.500 -0.015 0.000 2.734 326 R HA 0.691 5.029 4.340 -0.004 0.000 0.271 326 R C -0.473 175.812 176.300 -0.026 0.000 1.021 326 R CA -0.512 55.578 56.100 -0.017 0.000 0.893 326 R CB 0.447 30.739 30.300 -0.013 0.000 1.244 326 R HN 0.040 nan 8.270 nan 0.000 0.464 327 T N 1.246 115.785 114.554 -0.024 0.000 2.918 327 T HA 0.272 4.620 4.350 -0.004 0.000 0.302 327 T C -0.283 174.399 174.700 -0.030 0.000 1.045 327 T CA -0.241 61.841 62.100 -0.029 0.000 1.114 327 T CB 1.040 69.895 68.868 -0.023 0.000 0.965 327 T HN 0.291 nan 8.240 nan 0.000 0.540 328 V N 3.311 123.202 119.914 -0.038 0.000 2.417 328 V HA 0.308 4.425 4.120 -0.004 0.000 0.291 328 V C 0.414 176.489 176.094 -0.030 0.000 1.024 328 V CA -0.759 61.519 62.300 -0.037 0.000 0.861 328 V CB 1.825 33.617 31.823 -0.051 0.000 0.985 328 V HN 0.960 nan 8.190 nan 0.000 0.436 329 T N 6.575 121.115 114.554 -0.022 0.000 2.728 329 T HA 0.351 4.698 4.350 -0.004 0.000 0.296 329 T C 1.368 176.059 174.700 -0.016 0.000 0.940 329 T CA -0.220 61.870 62.100 -0.017 0.000 1.013 329 T CB 0.854 69.715 68.868 -0.012 0.000 0.912 329 T HN 0.429 nan 8.240 nan 0.000 0.484 330 L N 2.654 123.867 121.223 -0.016 0.000 2.046 330 L HA -0.020 4.318 4.340 -0.004 0.000 0.208 330 L C 0.962 177.828 176.870 -0.007 0.000 1.077 330 L CA 1.003 55.835 54.840 -0.014 0.000 0.747 330 L CB -0.075 41.977 42.059 -0.012 0.000 0.896 330 L HN 0.546 nan 8.230 nan 0.000 0.432 331 N N -0.042 118.655 118.700 -0.005 0.000 2.626 331 N HA 0.335 5.073 4.740 -0.004 0.000 0.249 331 N C -2.178 173.331 175.510 -0.002 0.000 1.021 331 N CA -0.859 52.191 53.050 -0.001 0.000 0.886 331 N CB 1.139 39.627 38.487 0.002 0.000 1.149 331 N HN -0.045 nan 8.380 nan 0.000 0.517 332 P HA 0.099 nan 4.420 nan 0.000 0.273 332 P C -0.285 177.015 177.300 -0.001 0.000 1.252 332 P CA -0.237 62.861 63.100 -0.002 0.000 0.809 332 P CB 0.623 32.322 31.700 -0.002 0.000 1.017 333 A N 0.000 122.820 122.820 -0.001 0.000 2.254 333 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 333 A CA 0.000 52.037 52.037 0.000 0.000 0.836 333 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486