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 2fzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 1 A CB 0.000 18.883 19.000 -0.196 0.000 0.831 2 N N -0.030 118.665 118.700 -0.009 0.000 2.399 2 N HA 0.426 5.164 4.740 -0.004 0.000 0.250 2 N C -1.982 173.577 175.510 0.082 0.000 1.272 2 N CA -0.538 52.535 53.050 0.039 0.000 0.928 2 N CB 0.294 38.809 38.487 0.047 0.000 1.158 2 N HN 0.182 nan 8.380 nan 0.000 0.463 3 P HA -0.129 nan 4.420 nan 0.000 0.218 3 P C 0.534 177.877 177.300 0.072 0.000 1.146 3 P CA 1.241 64.378 63.100 0.063 0.000 0.813 3 P CB 0.140 31.869 31.700 0.048 0.000 0.778 4 L N -3.908 117.368 121.223 0.088 0.000 2.640 4 L HA 0.149 4.486 4.340 -0.004 0.000 0.230 4 L C 0.625 177.547 176.870 0.087 0.000 1.123 4 L CA -0.672 54.212 54.840 0.074 0.000 0.900 4 L CB -0.436 41.664 42.059 0.069 0.000 1.146 4 L HN -0.072 nan 8.230 nan 0.000 0.484 5 Y N 2.885 123.182 120.300 -0.005 0.000 2.729 5 Y HA -0.132 4.416 4.550 -0.004 0.000 0.331 5 Y C 1.043 176.921 175.900 -0.036 0.000 1.208 5 Y CA 0.081 58.174 58.100 -0.013 0.000 1.521 5 Y CB 0.058 38.514 38.460 -0.007 0.000 1.233 5 Y HN 0.212 nan 8.280 nan 0.000 0.539 6 Q N 1.876 121.288 119.800 -0.646 0.000 2.460 6 Q HA -0.287 4.051 4.340 -0.004 0.000 0.248 6 Q C -0.460 175.315 176.000 -0.375 0.000 0.847 6 Q CA 1.136 56.591 55.803 -0.579 0.000 1.214 6 Q CB -1.185 27.143 28.738 -0.683 0.000 1.523 6 Q HN 0.788 nan 8.270 nan 0.000 0.602 7 K N 0.428 120.681 120.400 -0.244 0.000 2.098 7 K HA 0.321 4.639 4.320 -0.004 0.000 0.261 7 K C 0.079 176.548 176.600 -0.220 0.000 0.987 7 K CA -0.679 55.479 56.287 -0.215 0.000 0.916 7 K CB 0.690 33.149 32.500 -0.068 0.000 1.039 7 K HN 0.082 nan 8.250 nan 0.000 0.455 8 H N 1.604 120.659 119.070 -0.026 0.000 2.582 8 H HA 0.163 4.717 4.556 -0.004 0.000 0.345 8 H C -0.345 174.988 175.328 0.008 0.000 1.104 8 H CA -0.076 55.963 56.048 -0.016 0.000 1.390 8 H CB 0.706 30.454 29.762 -0.023 0.000 1.461 8 H HN 0.239 nan 8.280 nan 0.000 0.551 9 I N 4.611 125.270 120.570 0.148 0.000 2.460 9 I HA 0.023 4.191 4.170 -0.004 0.000 0.277 9 I C 0.807 176.989 176.117 0.109 0.000 1.057 9 I CA 0.118 61.489 61.300 0.117 0.000 1.179 9 I CB 0.423 38.498 38.000 0.125 0.000 1.329 9 I HN 0.473 nan 8.210 nan 0.000 0.478 10 I N 1.005 121.628 120.570 0.089 0.000 3.300 10 I HA 0.236 4.404 4.170 -0.004 0.000 0.279 10 I C 0.857 177.012 176.117 0.064 0.000 1.172 10 I CA 0.636 61.971 61.300 0.058 0.000 1.431 10 I CB -0.050 37.962 38.000 0.020 0.000 1.240 10 I HN 0.448 nan 8.210 nan 0.000 0.453 11 S N 0.699 116.439 115.700 0.065 0.000 2.548 11 S HA 0.405 4.873 4.470 -0.004 0.000 0.276 11 S C 0.670 175.314 174.600 0.073 0.000 1.129 11 S CA -0.605 57.635 58.200 0.067 0.000 0.931 11 S CB 1.628 64.854 63.200 0.043 0.000 1.068 11 S HN 0.170 nan 8.310 nan 0.000 0.480 12 I N 3.677 124.298 120.570 0.084 0.000 2.423 12 I HA -0.129 4.039 4.170 -0.004 0.000 0.254 12 I C 1.144 177.302 176.117 0.068 0.000 1.151 12 I CA 1.538 62.889 61.300 0.085 0.000 1.421 12 I CB -0.452 37.605 38.000 0.096 0.000 1.079 12 I HN 0.680 nan 8.210 nan 0.000 0.431 13 N N 1.177 119.910 118.700 0.056 0.000 2.459 13 N HA -0.110 4.628 4.740 -0.004 0.000 0.181 13 N C 0.795 176.323 175.510 0.031 0.000 1.046 13 N CA 0.856 53.930 53.050 0.040 0.000 0.904 13 N CB -0.065 38.440 38.487 0.029 0.000 0.964 13 N HN 0.366 nan 8.380 nan 0.000 0.444 14 D N -0.403 120.019 120.400 0.037 0.000 2.340 14 D HA 0.116 4.754 4.640 -0.004 0.000 0.217 14 D C -0.218 176.105 176.300 0.037 0.000 1.081 14 D CA 0.162 54.181 54.000 0.032 0.000 0.842 14 D CB 0.525 41.346 40.800 0.035 0.000 0.934 14 D HN 0.224 nan 8.370 nan 0.000 0.511 15 L N 1.141 122.390 121.223 0.044 0.000 2.313 15 L HA 0.246 4.584 4.340 -0.004 0.000 0.283 15 L C 0.777 177.664 176.870 0.029 0.000 1.013 15 L CA -0.698 54.169 54.840 0.046 0.000 0.816 15 L CB 1.843 43.943 42.059 0.068 0.000 1.236 15 L HN -0.148 nan 8.230 nan 0.000 0.419 16 S N 2.515 118.224 115.700 0.015 0.000 2.624 16 S HA 0.219 4.687 4.470 -0.004 0.000 0.263 16 S C 1.080 175.656 174.600 -0.040 0.000 1.287 16 S CA -0.505 57.684 58.200 -0.018 0.000 0.990 16 S CB 1.231 64.421 63.200 -0.016 0.000 0.950 16 S HN 0.764 nan 8.310 nan 0.000 0.561 17 R N 0.308 120.730 120.500 -0.130 0.000 2.096 17 R HA -0.141 4.197 4.340 -0.004 0.000 0.235 17 R C 0.880 177.133 176.300 -0.079 0.000 1.127 17 R CA 1.958 57.900 56.100 -0.263 0.000 0.968 17 R CB -0.594 29.420 30.300 -0.476 0.000 0.861 17 R HN 0.747 nan 8.270 nan 0.000 0.440 18 D N 0.614 120.992 120.400 -0.037 0.000 2.144 18 D HA -0.128 4.509 4.640 -0.004 0.000 0.200 18 D C 1.382 177.713 176.300 0.052 0.000 0.978 18 D CA 1.083 55.094 54.000 0.019 0.000 0.833 18 D CB -0.305 40.502 40.800 0.011 0.000 0.961 18 D HN 0.265 nan 8.370 nan 0.000 0.470 19 D N 0.529 120.956 120.400 0.045 0.000 2.097 19 D HA -0.104 4.534 4.640 -0.004 0.000 0.195 19 D C 2.414 178.772 176.300 0.097 0.000 0.989 19 D CA 0.469 54.508 54.000 0.064 0.000 0.827 19 D CB -0.369 40.464 40.800 0.057 0.000 0.966 19 D HN 0.233 nan 8.370 nan 0.000 0.456 20 L N 0.611 121.907 121.223 0.122 0.000 2.012 20 L HA -0.197 4.141 4.340 -0.004 0.000 0.210 20 L C 2.064 179.058 176.870 0.207 0.000 1.073 20 L CA 1.238 56.190 54.840 0.187 0.000 0.748 20 L CB -0.595 41.634 42.059 0.284 0.000 0.891 20 L HN 0.044 nan 8.230 nan 0.000 0.431 21 N N -0.153 118.679 118.700 0.219 0.000 2.166 21 N HA -0.213 4.525 4.740 -0.004 0.000 0.186 21 N C 1.778 177.374 175.510 0.144 0.000 1.019 21 N CA 0.820 53.991 53.050 0.203 0.000 0.856 21 N CB -0.085 38.518 38.487 0.193 0.000 0.993 21 N HN 0.157 nan 8.380 nan 0.000 0.426 22 L N 0.757 122.048 121.223 0.114 0.000 2.056 22 L HA -0.060 4.278 4.340 -0.004 0.000 0.207 22 L C 1.847 178.768 176.870 0.085 0.000 1.078 22 L CA 1.318 56.211 54.840 0.089 0.000 0.749 22 L CB -0.404 41.699 42.059 0.073 0.000 0.901 22 L HN -0.052 nan 8.230 nan 0.000 0.433 23 V N -0.131 119.838 119.914 0.091 0.000 2.343 23 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 23 V C 2.578 178.708 176.094 0.060 0.000 1.051 23 V CA 1.966 64.308 62.300 0.070 0.000 1.036 23 V CB -0.580 31.288 31.823 0.075 0.000 0.654 23 V HN 0.439 nan 8.190 nan 0.000 0.451 24 L N 0.028 121.327 121.223 0.126 0.000 2.093 24 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 24 L C 2.729 179.720 176.870 0.202 0.000 1.085 24 L CA 1.631 56.598 54.840 0.211 0.000 0.755 24 L CB -0.936 41.301 42.059 0.298 0.000 0.904 24 L HN 0.382 nan 8.230 nan 0.000 0.435 25 A N -0.237 122.671 122.820 0.147 0.000 1.930 25 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 25 A C 2.350 179.985 177.584 0.085 0.000 1.175 25 A CA 2.048 54.158 52.037 0.123 0.000 0.627 25 A CB -0.733 18.324 19.000 0.095 0.000 0.815 25 A HN 0.358 nan 8.150 nan 0.000 0.443 26 T N 0.303 114.891 114.554 0.057 0.000 2.821 26 T HA 0.015 4.363 4.350 -0.004 0.000 0.267 26 T C 2.222 176.923 174.700 0.001 0.000 1.046 26 T CA 1.390 63.510 62.100 0.033 0.000 1.139 26 T CB -0.393 68.494 68.868 0.031 0.000 0.871 26 T HN 0.577 nan 8.240 nan 0.000 0.454 27 A N 1.572 124.352 122.820 -0.068 0.000 1.902 27 A HA 0.112 4.430 4.320 -0.004 0.000 0.217 27 A C 2.653 180.159 177.584 -0.131 0.000 1.181 27 A CA 1.877 53.781 52.037 -0.223 0.000 0.623 27 A CB -1.136 17.422 19.000 -0.736 0.000 0.818 27 A HN 0.505 nan 8.150 nan 0.000 0.443 28 A N -0.235 122.627 122.820 0.070 0.000 1.902 28 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 28 A C 2.114 179.724 177.584 0.045 0.000 1.181 28 A CA 1.888 54.038 52.037 0.189 0.000 0.623 28 A CB -0.443 18.707 19.000 0.249 0.000 0.818 28 A HN 0.557 nan 8.150 nan 0.000 0.443 29 K N -0.466 119.957 120.400 0.038 0.000 2.057 29 K HA -0.037 4.281 4.320 -0.004 0.000 0.207 29 K C 1.801 178.407 176.600 0.010 0.000 1.049 29 K CA 1.453 57.753 56.287 0.022 0.000 0.931 29 K CB -0.367 32.150 32.500 0.029 0.000 0.714 29 K HN 0.461 nan 8.250 nan 0.000 0.440 30 L N 0.942 122.178 121.223 0.020 0.000 2.156 30 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 30 L C 2.513 179.408 176.870 0.042 0.000 1.095 30 L CA 0.999 55.873 54.840 0.057 0.000 0.770 30 L CB -0.266 41.856 42.059 0.105 0.000 0.914 30 L HN 0.148 nan 8.230 nan 0.000 0.439 31 K N 0.611 120.939 120.400 -0.120 0.000 2.025 31 K HA -0.162 4.155 4.320 -0.004 0.000 0.207 31 K C 2.160 178.625 176.600 -0.224 0.000 1.049 31 K CA 1.391 57.374 56.287 -0.507 0.000 0.933 31 K CB -0.097 31.861 32.500 -0.904 0.000 0.714 31 K HN 0.223 nan 8.250 nan 0.000 0.438 32 A N 0.852 123.601 122.820 -0.119 0.000 1.898 32 A HA -0.046 4.272 4.320 -0.004 0.000 0.216 32 A C 0.505 178.076 177.584 -0.021 0.000 1.181 32 A CA 1.167 53.171 52.037 -0.056 0.000 0.620 32 A CB -0.114 18.869 19.000 -0.028 0.000 0.819 32 A HN 0.379 nan 8.150 nan 0.000 0.442 33 N N 0.454 119.152 118.700 -0.004 0.000 2.617 33 N HA 0.325 5.063 4.740 -0.004 0.000 0.263 33 N C -3.183 172.346 175.510 0.031 0.000 1.074 33 N CA -1.009 52.050 53.050 0.014 0.000 0.841 33 N CB 1.411 39.905 38.487 0.013 0.000 1.221 33 N HN 0.058 nan 8.380 nan 0.000 0.529 34 P HA 0.044 nan 4.420 nan 0.000 0.267 34 P C -0.446 176.882 177.300 0.047 0.000 1.200 34 P CA 0.153 63.292 63.100 0.065 0.000 0.772 34 P CB 0.665 32.410 31.700 0.075 0.000 0.855 35 Q N 3.359 123.188 119.800 0.048 0.000 3.122 35 Q HA 0.163 4.501 4.340 -0.004 0.000 0.282 35 Q C -1.873 174.147 176.000 0.032 0.000 0.947 35 Q CA -1.477 54.346 55.803 0.034 0.000 0.812 35 Q CB 1.352 30.108 28.738 0.031 0.000 1.333 35 Q HN 0.424 nan 8.270 nan 0.000 0.430 36 P HA -0.131 nan 4.420 nan 0.000 0.226 36 P C 0.350 177.660 177.300 0.016 0.000 1.146 36 P CA 1.173 64.291 63.100 0.030 0.000 0.773 36 P CB 0.596 32.314 31.700 0.030 0.000 0.772 37 E N -1.421 118.781 120.200 0.003 0.000 2.583 37 E HA 0.121 4.469 4.350 -0.004 0.000 0.213 37 E C 1.564 178.148 176.600 -0.025 0.000 0.989 37 E CA -0.443 55.944 56.400 -0.023 0.000 0.991 37 E CB -0.383 29.296 29.700 -0.035 0.000 1.040 37 E HN 0.149 nan 8.360 nan 0.000 0.481 38 L N 0.393 121.615 121.223 -0.002 0.000 2.013 38 L HA -0.117 4.221 4.340 -0.004 0.000 0.212 38 L C 1.506 178.379 176.870 0.004 0.000 1.073 38 L CA 1.708 56.551 54.840 0.005 0.000 0.753 38 L CB -0.039 42.033 42.059 0.022 0.000 0.890 38 L HN 0.102 nan 8.230 nan 0.000 0.432 39 L N -0.400 120.827 121.223 0.007 0.000 2.928 39 L HA 0.154 4.492 4.340 -0.004 0.000 0.246 39 L C 0.544 177.411 176.870 -0.005 0.000 1.239 39 L CA -0.308 54.541 54.840 0.015 0.000 1.035 39 L CB -0.384 41.693 42.059 0.029 0.000 1.360 39 L HN 0.089 nan 8.230 nan 0.000 0.529 40 K N 0.635 120.996 120.400 -0.065 0.000 2.489 40 K HA -0.075 4.243 4.320 -0.004 0.000 0.278 40 K C 0.267 176.784 176.600 -0.138 0.000 1.000 40 K CA 0.340 56.527 56.287 -0.166 0.000 1.012 40 K CB 0.219 32.522 32.500 -0.329 0.000 0.903 40 K HN 0.265 nan 8.250 nan 0.000 0.485 41 H N -0.269 118.820 119.070 0.032 0.000 3.642 41 H HA -0.136 4.418 4.556 -0.004 0.000 0.185 41 H C -0.718 174.629 175.328 0.031 0.000 0.992 41 H CA 0.804 56.870 56.048 0.030 0.000 1.216 41 H CB -0.975 28.805 29.762 0.029 0.000 1.055 41 H HN 0.506 nan 8.280 nan 0.000 0.351 42 K N 0.961 121.435 120.400 0.124 0.000 2.110 42 K HA 0.666 4.983 4.320 -0.004 0.000 0.263 42 K C 0.290 176.928 176.600 0.063 0.000 0.975 42 K CA -0.759 55.578 56.287 0.084 0.000 0.895 42 K CB 2.494 35.030 32.500 0.060 0.000 1.060 42 K HN -0.061 nan 8.250 nan 0.000 0.448 43 V N 4.418 124.363 119.914 0.053 0.000 2.409 43 V HA 0.360 4.478 4.120 -0.004 0.000 0.291 43 V C -0.323 175.786 176.094 0.026 0.000 1.020 43 V CA -0.915 61.409 62.300 0.039 0.000 0.848 43 V CB 1.513 33.365 31.823 0.049 0.000 0.990 43 V HN 0.500 nan 8.190 nan 0.000 0.430 44 I N 3.734 124.304 120.570 -0.000 0.000 2.441 44 I HA 0.653 4.821 4.170 -0.004 0.000 0.295 44 I C 0.510 176.611 176.117 -0.027 0.000 0.994 44 I CA -0.915 60.374 61.300 -0.018 0.000 1.144 44 I CB 1.697 39.672 38.000 -0.042 0.000 1.314 44 I HN 0.656 nan 8.210 nan 0.000 0.445 45 A N 3.939 126.738 122.820 -0.035 0.000 2.289 45 A HA 0.469 4.787 4.320 -0.004 0.000 0.298 45 A C 0.232 177.736 177.584 -0.133 0.000 1.208 45 A CA -0.304 51.696 52.037 -0.061 0.000 0.845 45 A CB 0.442 19.421 19.000 -0.036 0.000 1.125 45 A HN 0.666 nan 8.150 nan 0.000 0.517 46 S N 2.271 117.889 115.700 -0.136 0.000 2.512 46 S HA 0.341 4.809 4.470 -0.004 0.000 0.291 46 S C -0.587 173.874 174.600 -0.231 0.000 1.151 46 S CA -0.508 57.647 58.200 -0.075 0.000 1.120 46 S CB -0.720 62.503 63.200 0.038 0.000 1.029 46 S HN 0.699 nan 8.310 nan 0.000 0.485 47 C N 6.136 125.143 119.300 -0.488 0.000 2.146 47 C HA 0.458 4.916 4.460 -0.004 0.000 0.338 47 C C -0.270 174.223 174.990 -0.828 0.000 1.074 47 C CA -0.831 57.543 59.018 -1.073 0.000 1.527 47 C CB -2.039 25.181 27.740 -0.867 0.000 1.915 47 C HN 0.799 nan 8.230 nan 0.000 0.453 48 F N 2.788 122.363 119.950 -0.625 0.000 2.359 48 F HA 0.327 4.851 4.527 -0.004 0.000 0.355 48 F C 0.985 176.784 175.800 -0.002 0.000 1.132 48 F CA -0.992 56.903 58.000 -0.176 0.000 1.246 48 F CB -0.177 38.766 39.000 -0.094 0.000 1.569 48 F HN 0.528 nan 8.300 nan 0.000 0.561 49 F N 0.163 120.203 119.950 0.150 0.000 2.269 49 F HA -0.136 4.389 4.527 -0.004 0.000 0.301 49 F C 1.387 177.213 175.800 0.043 0.000 1.082 49 F CA 0.878 58.980 58.000 0.171 0.000 1.360 49 F CB -0.041 38.945 39.000 -0.023 0.000 1.041 49 F HN 0.266 nan 8.300 nan 0.000 0.512 50 E N 0.805 121.139 120.200 0.222 0.000 2.155 50 E HA 0.536 4.884 4.350 -0.004 0.000 0.264 50 E C -0.622 176.122 176.600 0.240 0.000 0.886 50 E CA -0.826 55.667 56.400 0.154 0.000 0.752 50 E CB 1.191 30.948 29.700 0.096 0.000 1.133 50 E HN 0.068 nan 8.360 nan 0.000 0.414 51 A N 3.431 126.363 122.820 0.186 0.000 2.483 51 A HA 0.308 4.626 4.320 -0.004 0.000 0.238 51 A C 0.135 177.821 177.584 0.171 0.000 1.070 51 A CA 0.295 52.437 52.037 0.173 0.000 0.770 51 A CB 0.611 19.665 19.000 0.091 0.000 1.008 51 A HN 0.485 nan 8.150 nan 0.000 0.497 52 S N 1.367 117.141 115.700 0.123 0.000 2.769 52 S HA 0.227 4.695 4.470 -0.004 0.000 0.150 52 S C 0.782 175.355 174.600 -0.045 0.000 1.034 52 S CA 0.134 58.394 58.200 0.100 0.000 1.096 52 S CB -0.363 62.984 63.200 0.245 0.000 1.567 52 S HN 0.768 nan 8.310 nan 0.000 0.435 53 T N 3.496 118.020 114.554 -0.050 0.000 2.653 53 T HA -0.180 4.168 4.350 -0.004 0.000 0.268 53 T C 1.936 176.601 174.700 -0.058 0.000 1.035 53 T CA 1.714 63.765 62.100 -0.082 0.000 1.154 53 T CB -0.168 68.677 68.868 -0.038 0.000 0.862 53 T HN 0.582 nan 8.240 nan 0.000 0.441 54 R N 0.208 120.712 120.500 0.007 0.000 2.075 54 R HA -0.034 4.304 4.340 -0.004 0.000 0.232 54 R C 2.779 179.110 176.300 0.052 0.000 1.126 54 R CA 1.559 57.680 56.100 0.036 0.000 0.963 54 R CB -0.565 29.780 30.300 0.076 0.000 0.858 54 R HN 0.317 nan 8.270 nan 0.000 0.435 55 T N 0.426 115.041 114.554 0.102 0.000 2.857 55 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 55 T C 1.753 176.547 174.700 0.157 0.000 1.048 55 T CA 0.917 63.144 62.100 0.212 0.000 1.139 55 T CB -0.056 69.052 68.868 0.400 0.000 0.874 55 T HN 0.253 nan 8.240 nan 0.000 0.455 56 R N 0.673 121.041 120.500 -0.221 0.000 2.066 56 R HA 0.031 4.369 4.340 -0.004 0.000 0.232 56 R C 2.358 178.562 176.300 -0.159 0.000 1.131 56 R CA 1.107 56.859 56.100 -0.581 0.000 0.955 56 R CB -0.424 29.148 30.300 -1.214 0.000 0.851 56 R HN 0.329 nan 8.270 nan 0.000 0.432 57 L N 0.194 121.347 121.223 -0.116 0.000 2.012 57 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 57 L C 2.726 179.603 176.870 0.012 0.000 1.073 57 L CA 1.663 56.480 54.840 -0.038 0.000 0.748 57 L CB -0.643 41.394 42.059 -0.036 0.000 0.891 57 L HN 0.345 nan 8.230 nan 0.000 0.431 58 S N -0.243 115.467 115.700 0.016 0.000 2.359 58 S HA -0.220 4.248 4.470 -0.004 0.000 0.224 58 S C 1.982 176.592 174.600 0.016 0.000 1.035 58 S CA 1.366 59.560 58.200 -0.009 0.000 1.018 58 S CB -0.318 62.864 63.200 -0.029 0.000 0.876 58 S HN 0.276 nan 8.310 nan 0.000 0.448 59 F N 1.932 121.899 119.950 0.028 0.000 2.102 59 F HA 0.038 4.563 4.527 -0.003 0.000 0.298 59 F C 2.550 178.353 175.800 0.006 0.000 1.105 59 F CA 1.691 59.720 58.000 0.048 0.000 1.239 59 F CB -0.623 38.464 39.000 0.145 0.000 0.991 59 F HN 0.340 nan 8.300 nan 0.000 0.474 60 E N -1.034 119.292 120.200 0.210 0.000 2.077 60 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 60 E C 2.113 178.780 176.600 0.111 0.000 0.989 60 E CA 1.766 58.224 56.400 0.098 0.000 0.800 60 E CB -0.326 29.425 29.700 0.086 0.000 0.746 60 E HN 0.315 nan 8.360 nan 0.000 0.452 61 T N 0.578 115.205 114.554 0.122 0.000 2.746 61 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 61 T C 2.121 176.858 174.700 0.062 0.000 1.039 61 T CA 1.379 63.547 62.100 0.112 0.000 1.142 61 T CB -0.176 68.707 68.868 0.024 0.000 0.866 61 T HN 0.057 nan 8.240 nan 0.000 0.444 62 S N 1.242 116.952 115.700 0.016 0.000 2.382 62 S HA -0.058 4.410 4.470 -0.004 0.000 0.228 62 S C 2.100 176.713 174.600 0.022 0.000 1.027 62 S CA 1.195 59.389 58.200 -0.010 0.000 0.991 62 S CB -0.385 62.794 63.200 -0.035 0.000 0.823 62 S HN 0.443 nan 8.310 nan 0.000 0.469 63 M N 0.613 120.220 119.600 0.012 0.000 2.086 63 M HA -0.133 4.345 4.480 -0.004 0.000 0.261 63 M C 2.123 178.358 176.300 -0.108 0.000 1.067 63 M CA 1.409 56.667 55.300 -0.069 0.000 1.116 63 M CB -0.666 31.829 32.600 -0.175 0.000 1.348 63 M HN 0.316 nan 8.290 nan 0.000 0.407 64 H N 0.201 119.292 119.070 0.035 0.000 2.387 64 H HA -0.002 4.552 4.556 -0.004 0.000 0.299 64 H C 2.134 177.472 175.328 0.015 0.000 1.090 64 H CA 1.172 57.232 56.048 0.021 0.000 1.332 64 H CB -0.293 29.477 29.762 0.012 0.000 1.386 64 H HN 0.355 nan 8.280 nan 0.000 0.516 65 R N 0.564 121.131 120.500 0.113 0.000 2.241 65 R HA -0.032 4.306 4.340 -0.004 0.000 0.224 65 R C 1.593 177.928 176.300 0.058 0.000 1.101 65 R CA 0.535 56.677 56.100 0.071 0.000 0.995 65 R CB -0.037 30.286 30.300 0.038 0.000 0.870 65 R HN 0.306 nan 8.270 nan 0.000 0.463 66 L N -0.574 120.677 121.223 0.047 0.000 2.667 66 L HA 0.243 4.581 4.340 -0.004 0.000 0.232 66 L C 1.009 177.897 176.870 0.029 0.000 1.138 66 L CA 0.178 55.039 54.840 0.036 0.000 0.921 66 L CB 0.517 42.596 42.059 0.033 0.000 1.180 66 L HN 0.308 nan 8.230 nan 0.000 0.487 67 G N 0.363 109.190 108.800 0.045 0.000 2.159 67 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.256 67 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.256 67 G C 0.412 175.335 174.900 0.037 0.000 0.977 67 G CA 0.125 45.251 45.100 0.043 0.000 0.652 67 G HN 0.495 nan 8.290 nan 0.000 0.531 68 A N -0.204 122.624 122.820 0.014 0.000 2.332 68 A HA 0.802 5.120 4.320 -0.004 0.000 0.258 68 A C 0.800 178.374 177.584 -0.017 0.000 1.087 68 A CA 0.808 52.843 52.037 -0.003 0.000 0.802 68 A CB 0.730 19.713 19.000 -0.028 0.000 1.042 68 A HN 0.922 nan 8.150 nan 0.000 0.489 69 S N -0.949 114.759 115.700 0.013 0.000 2.646 69 S HA 0.593 5.061 4.470 -0.004 0.000 0.276 69 S C -0.460 174.124 174.600 -0.026 0.000 1.222 69 S CA -0.439 57.784 58.200 0.037 0.000 1.014 69 S CB 1.223 64.462 63.200 0.065 0.000 0.991 69 S HN 0.626 nan 8.310 nan 0.000 0.533 70 V N 2.652 122.567 119.914 0.002 0.000 2.638 70 V HA 0.653 4.770 4.120 -0.004 0.000 0.306 70 V C -0.465 175.645 176.094 0.026 0.000 1.052 70 V CA -0.768 61.518 62.300 -0.022 0.000 0.885 70 V CB 1.544 33.332 31.823 -0.059 0.000 0.999 70 V HN 0.741 nan 8.190 nan 0.000 0.424 71 V N 1.111 121.033 119.914 0.015 0.000 2.914 71 V HA 1.160 5.278 4.120 -0.004 0.000 0.314 71 V C 0.108 176.206 176.094 0.007 0.000 1.084 71 V CA 0.083 62.401 62.300 0.030 0.000 0.963 71 V CB 1.463 33.313 31.823 0.046 0.000 1.025 71 V HN 1.393 nan 8.190 nan 0.000 0.432 72 G N 1.507 110.321 108.800 0.023 0.000 2.325 72 G HA2 0.712 4.669 3.960 -0.004 0.000 0.295 72 G HA3 0.712 4.669 3.960 -0.004 0.000 0.295 72 G C -1.560 173.376 174.900 0.059 0.000 1.274 72 G CA 0.043 45.103 45.100 -0.066 0.000 0.857 72 G HN 2.045 nan 8.290 nan 0.000 0.499 73 F N -2.098 117.840 119.950 -0.020 0.000 2.831 73 F HA 0.915 5.440 4.527 -0.003 0.000 0.318 73 F C -0.128 175.666 175.800 -0.010 0.000 1.174 73 F CA -0.671 57.304 58.000 -0.041 0.000 0.918 73 F CB 1.058 40.001 39.000 -0.095 0.000 1.364 73 F HN 0.794 nan 8.300 nan 0.000 0.475 74 S N -1.577 114.330 115.700 0.346 0.000 3.121 74 S HA 0.275 4.743 4.470 -0.004 0.000 0.324 74 S C -1.249 173.479 174.600 0.212 0.000 1.192 74 S CA -0.375 57.978 58.200 0.255 0.000 0.937 74 S CB 0.450 63.716 63.200 0.109 0.000 1.336 74 S HN 0.933 nan 8.310 nan 0.000 0.664 75 D N 1.999 122.484 120.400 0.142 0.000 3.172 75 D HA -0.139 4.499 4.640 -0.004 0.000 0.196 75 D C -0.311 176.032 176.300 0.071 0.000 1.270 75 D CA 0.314 54.369 54.000 0.092 0.000 0.665 75 D CB -0.877 39.956 40.800 0.055 0.000 0.923 75 D HN 0.384 nan 8.370 nan 0.000 0.400 76 S N 0.829 116.582 115.700 0.089 0.000 3.737 76 S HA 0.116 4.584 4.470 -0.004 0.000 0.182 76 S C 1.721 176.327 174.600 0.010 0.000 1.072 76 S CA 0.278 58.497 58.200 0.031 0.000 1.014 76 S CB -0.277 62.973 63.200 0.083 0.000 1.471 76 S HN 0.522 nan 8.310 nan 0.000 0.447 77 A N 1.341 124.163 122.820 0.004 0.000 2.194 77 A HA -0.160 4.158 4.320 -0.004 0.000 0.220 77 A C 1.745 179.321 177.584 -0.013 0.000 1.162 77 A CA 2.039 54.075 52.037 -0.002 0.000 0.674 77 A CB -0.219 18.779 19.000 -0.003 0.000 0.789 77 A HN 0.681 nan 8.150 nan 0.000 0.470 78 N N -4.449 114.235 118.700 -0.026 0.000 2.636 78 N HA -0.031 4.707 4.740 -0.004 0.000 0.356 78 N C -0.461 175.012 175.510 -0.061 0.000 0.580 78 N CA 0.919 53.948 53.050 -0.035 0.000 1.588 78 N CB 0.130 38.595 38.487 -0.037 0.000 1.421 78 N HN -0.007 nan 8.380 nan 0.000 1.781 79 T N 0.414 114.904 114.554 -0.106 0.000 2.713 79 T HA -0.176 4.172 4.350 -0.004 0.000 0.482 79 T C 0.645 175.250 174.700 -0.159 0.000 0.789 79 T CA 0.968 62.944 62.100 -0.208 0.000 2.526 79 T CB -1.515 67.128 68.868 -0.376 0.000 1.658 79 T HN 0.410 nan 8.240 nan 0.000 0.523 80 S N 0.455 116.087 115.700 -0.114 0.000 2.413 80 S HA -0.157 4.311 4.470 -0.004 0.000 0.237 80 S C 1.090 175.651 174.600 -0.066 0.000 1.044 80 S CA 1.376 59.533 58.200 -0.073 0.000 1.024 80 S CB -0.090 63.076 63.200 -0.056 0.000 0.829 80 S HN 0.637 nan 8.310 nan 0.000 0.475 81 L N 0.461 121.619 121.223 -0.108 0.000 2.407 81 L HA 0.605 4.943 4.340 -0.004 0.000 0.261 81 L C 0.590 177.430 176.870 -0.050 0.000 1.108 81 L CA 0.702 55.502 54.840 -0.066 0.000 0.995 81 L CB 0.254 42.272 42.059 -0.069 0.000 1.349 81 L HN 0.147 nan 8.230 nan 0.000 0.423 82 G N 2.811 111.659 108.800 0.080 0.000 4.018 82 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.195 82 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.195 82 G C 0.672 175.692 174.900 0.201 0.000 1.019 82 G CA 0.345 45.644 45.100 0.331 0.000 0.871 82 G HN 0.409 nan 8.290 nan 0.000 0.339 83 K N -0.192 120.258 120.400 0.082 0.000 2.665 83 K HA 0.278 4.596 4.320 -0.004 0.000 0.197 83 K C 1.964 178.566 176.600 0.005 0.000 1.463 83 K CA 0.333 56.643 56.287 0.039 0.000 1.107 83 K CB 0.151 32.669 32.500 0.030 0.000 1.584 83 K HN 0.042 nan 8.250 nan 0.000 0.558 84 K N 0.656 121.052 120.400 -0.007 0.000 1.987 84 K HA -0.188 4.130 4.320 -0.004 0.000 0.232 84 K C 1.535 178.125 176.600 -0.017 0.000 1.003 84 K CA 2.530 58.807 56.287 -0.017 0.000 1.066 84 K CB -0.798 31.687 32.500 -0.025 0.000 0.718 84 K HN 0.310 nan 8.250 nan 0.000 0.477 85 G N -0.240 108.547 108.800 -0.021 0.000 2.828 85 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.201 85 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.201 85 G C 0.109 174.991 174.900 -0.030 0.000 1.102 85 G CA 0.002 45.088 45.100 -0.024 0.000 0.815 85 G HN 0.588 nan 8.290 nan 0.000 0.590 86 E N 2.019 122.201 120.200 -0.031 0.000 2.481 86 E HA 0.197 4.545 4.350 -0.004 0.000 0.263 86 E C 0.659 177.227 176.600 -0.053 0.000 0.992 86 E CA 0.019 56.394 56.400 -0.041 0.000 0.938 86 E CB 0.407 30.087 29.700 -0.032 0.000 0.933 86 E HN 0.315 nan 8.360 nan 0.000 0.453 87 T N 1.994 116.495 114.554 -0.089 0.000 2.813 87 T HA 0.022 4.370 4.350 -0.004 0.000 0.297 87 T C 1.122 175.739 174.700 -0.138 0.000 1.036 87 T CA -0.685 61.339 62.100 -0.126 0.000 1.044 87 T CB 0.874 69.628 68.868 -0.190 0.000 0.993 87 T HN 0.541 nan 8.240 nan 0.000 0.535 88 L N 1.726 122.849 121.223 -0.165 0.000 2.083 88 L HA 0.112 4.450 4.340 -0.004 0.000 0.209 88 L C 2.697 179.422 176.870 -0.240 0.000 1.083 88 L CA 2.226 56.955 54.840 -0.186 0.000 0.752 88 L CB -1.612 40.281 42.059 -0.278 0.000 0.899 88 L HN 0.931 nan 8.230 nan 0.000 0.433 89 A N -0.551 122.015 122.820 -0.423 0.000 1.873 89 A HA -0.266 4.051 4.320 -0.004 0.000 0.218 89 A C 2.033 179.312 177.584 -0.509 0.000 1.193 89 A CA 2.129 53.667 52.037 -0.832 0.000 0.629 89 A CB -1.001 17.034 19.000 -1.610 0.000 0.826 89 A HN 0.523 nan 8.150 nan 0.000 0.447 90 D N -0.945 119.248 120.400 -0.346 0.000 2.144 90 D HA -0.067 4.571 4.640 -0.004 0.000 0.199 90 D C 2.052 178.292 176.300 -0.100 0.000 0.984 90 D CA 1.693 55.582 54.000 -0.185 0.000 0.834 90 D CB -0.558 40.160 40.800 -0.137 0.000 0.955 90 D HN 0.418 nan 8.370 nan 0.000 0.465 91 T N 0.929 115.445 114.554 -0.063 0.000 2.746 91 T HA -0.081 4.267 4.350 -0.004 0.000 0.267 91 T C 1.910 176.633 174.700 0.038 0.000 1.039 91 T CA 0.468 62.588 62.100 0.033 0.000 1.142 91 T CB 0.042 69.008 68.868 0.164 0.000 0.866 91 T HN 0.099 nan 8.240 nan 0.000 0.444 92 I N 1.402 121.982 120.570 0.017 0.000 2.353 92 I HA -0.065 4.103 4.170 -0.004 0.000 0.248 92 I C 2.580 178.701 176.117 0.007 0.000 1.119 92 I CA 1.044 62.367 61.300 0.038 0.000 1.417 92 I CB -1.276 36.757 38.000 0.055 0.000 1.078 92 I HN 0.183 nan 8.210 nan 0.000 0.421 93 S N 0.742 116.440 115.700 -0.004 0.000 2.383 93 S HA -0.116 4.352 4.470 -0.004 0.000 0.229 93 S C 2.203 176.757 174.600 -0.076 0.000 1.030 93 S CA 1.104 59.308 58.200 0.007 0.000 1.002 93 S CB -0.218 62.992 63.200 0.016 0.000 0.829 93 S HN 0.244 nan 8.310 nan 0.000 0.467 94 V N 2.069 121.904 119.914 -0.131 0.000 2.302 94 V HA -0.084 4.034 4.120 -0.004 0.000 0.243 94 V C 2.167 177.923 176.094 -0.564 0.000 1.036 94 V CA 1.062 63.194 62.300 -0.281 0.000 1.020 94 V CB -0.559 31.139 31.823 -0.208 0.000 0.657 94 V HN 0.386 nan 8.190 nan 0.000 0.453 95 I N 1.664 122.006 120.570 -0.381 0.000 2.315 95 I HA -0.203 3.965 4.170 -0.004 0.000 0.251 95 I C 2.557 178.541 176.117 -0.222 0.000 1.125 95 I CA 2.238 63.341 61.300 -0.328 0.000 1.392 95 I CB -1.593 36.400 38.000 -0.011 0.000 1.065 95 I HN 0.543 nan 8.210 nan 0.000 0.424 96 S N -0.324 115.295 115.700 -0.134 0.000 2.607 96 S HA -0.068 4.400 4.470 -0.004 0.000 0.224 96 S C 1.705 176.280 174.600 -0.042 0.000 0.969 96 S CA 0.890 59.062 58.200 -0.048 0.000 0.927 96 S CB -0.912 62.289 63.200 0.002 0.000 0.772 96 S HN 0.621 nan 8.310 nan 0.000 0.533 97 T N -2.422 112.061 114.554 -0.118 0.000 3.081 97 T HA 0.214 4.562 4.350 -0.004 0.000 0.250 97 T C 1.081 175.884 174.700 0.172 0.000 1.100 97 T CA -0.103 61.996 62.100 -0.002 0.000 1.038 97 T CB -0.407 68.456 68.868 -0.008 0.000 0.962 97 T HN 0.412 nan 8.240 nan 0.000 0.516 98 Y N 1.885 122.205 120.300 0.034 0.000 2.500 98 Y HA 0.465 5.013 4.550 -0.004 0.000 0.284 98 Y C 1.376 177.291 175.900 0.025 0.000 1.118 98 Y CA -1.117 57.001 58.100 0.030 0.000 1.241 98 Y CB -0.432 38.049 38.460 0.035 0.000 1.171 98 Y HN 0.298 nan 8.280 nan 0.000 0.540 99 V N -2.599 117.432 119.914 0.194 0.000 3.166 99 V HA 0.492 4.610 4.120 -0.004 0.000 0.317 99 V C 0.409 176.543 176.094 0.066 0.000 1.136 99 V CA -0.767 61.600 62.300 0.113 0.000 1.035 99 V CB 2.100 33.979 31.823 0.094 0.000 1.110 99 V HN -0.032 nan 8.190 nan 0.000 0.450 100 D N 0.912 121.340 120.400 0.047 0.000 2.305 100 D HA 0.440 5.078 4.640 -0.004 0.000 0.206 100 D C 0.618 176.923 176.300 0.009 0.000 0.974 100 D CA 1.607 55.625 54.000 0.029 0.000 0.871 100 D CB 1.107 41.928 40.800 0.036 0.000 0.947 100 D HN 0.984 nan 8.370 nan 0.000 0.516 101 A N 0.132 122.956 122.820 0.007 0.000 2.612 101 A HA 0.644 4.962 4.320 -0.004 0.000 0.293 101 A C -1.601 175.970 177.584 -0.021 0.000 1.075 101 A CA -0.609 51.423 52.037 -0.008 0.000 0.680 101 A CB 1.228 20.219 19.000 -0.015 0.000 1.279 101 A HN 0.004 nan 8.150 nan 0.000 0.411 102 I N 1.230 121.782 120.570 -0.031 0.000 2.447 102 I HA 0.449 4.617 4.170 -0.004 0.000 0.287 102 I C -0.899 175.138 176.117 -0.133 0.000 1.023 102 I CA -0.913 60.348 61.300 -0.064 0.000 1.083 102 I CB 2.034 40.024 38.000 -0.018 0.000 1.245 102 I HN 0.336 nan 8.210 nan 0.000 0.434 103 V N 7.551 127.321 119.914 -0.241 0.000 2.398 103 V HA 0.570 4.687 4.120 -0.004 0.000 0.286 103 V C -0.035 175.812 176.094 -0.412 0.000 1.026 103 V CA -0.413 61.632 62.300 -0.425 0.000 0.868 103 V CB 1.544 32.938 31.823 -0.717 0.000 0.982 103 V HN 0.755 nan 8.190 nan 0.000 0.443 104 M N 4.336 123.710 119.600 -0.377 0.000 2.433 104 M HA 0.775 5.253 4.480 -0.004 0.000 0.290 104 M C -1.037 175.050 176.300 -0.356 0.000 1.173 104 M CA -0.844 54.252 55.300 -0.341 0.000 0.905 104 M CB 2.542 35.136 32.600 -0.010 0.000 1.692 104 M HN 0.471 nan 8.290 nan 0.000 0.462 105 R N 1.587 121.827 120.500 -0.434 0.000 2.561 105 R HA 0.615 4.953 4.340 -0.004 0.000 0.297 105 R C -1.859 174.481 176.300 0.066 0.000 0.969 105 R CA -0.332 55.611 56.100 -0.262 0.000 0.879 105 R CB 1.411 31.449 30.300 -0.436 0.000 1.178 105 R HN 0.902 nan 8.270 nan 0.000 0.445 106 H N 4.667 123.717 119.070 -0.034 0.000 2.996 106 H HA 0.302 4.856 4.556 -0.004 0.000 0.368 106 H C -2.295 173.021 175.328 -0.019 0.000 1.185 106 H CA -2.068 53.974 56.048 -0.010 0.000 1.160 106 H CB 2.915 32.573 29.762 -0.172 0.000 1.820 106 H HN 0.463 nan 8.280 nan 0.000 0.547 107 P HA -0.005 nan 4.420 nan 0.000 0.236 107 P C -0.326 177.049 177.300 0.125 0.000 1.177 107 P CA 0.601 63.726 63.100 0.041 0.000 0.773 107 P CB 1.059 32.736 31.700 -0.039 0.000 0.878 108 Q N 0.489 120.478 119.800 0.314 0.000 2.256 108 Q HA 0.274 4.612 4.340 -0.004 0.000 0.257 108 Q C -0.449 175.573 176.000 0.037 0.000 0.936 108 Q CA -0.737 55.152 55.803 0.143 0.000 0.903 108 Q CB 1.178 29.990 28.738 0.123 0.000 1.263 108 Q HN -0.003 nan 8.270 nan 0.000 0.440 109 E N 0.359 120.563 120.200 0.007 0.000 2.414 109 E HA 0.234 4.582 4.350 -0.004 0.000 0.263 109 E C 0.839 177.402 176.600 -0.062 0.000 1.000 109 E CA 1.241 57.630 56.400 -0.017 0.000 0.914 109 E CB 0.407 30.104 29.700 -0.005 0.000 0.948 109 E HN 0.845 nan 8.360 nan 0.000 0.444 110 G N 1.879 110.636 108.800 -0.073 0.000 2.176 110 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.253 110 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.253 110 G C 1.166 175.971 174.900 -0.158 0.000 0.979 110 G CA 0.651 45.694 45.100 -0.095 0.000 0.641 110 G HN 0.684 nan 8.290 nan 0.000 0.530 111 A N 0.499 123.176 122.820 -0.239 0.000 1.892 111 A HA 0.274 4.592 4.320 -0.004 0.000 0.218 111 A C 2.861 180.276 177.584 -0.283 0.000 1.188 111 A CA 3.116 54.900 52.037 -0.422 0.000 0.631 111 A CB -0.961 17.575 19.000 -0.774 0.000 0.822 111 A HN 1.844 nan 8.150 nan 0.000 0.447 112 A N -0.528 122.181 122.820 -0.185 0.000 1.930 112 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 112 A C 2.178 179.679 177.584 -0.137 0.000 1.175 112 A CA 2.000 53.957 52.037 -0.135 0.000 0.627 112 A CB -0.419 18.532 19.000 -0.082 0.000 0.815 112 A HN 0.506 nan 8.150 nan 0.000 0.443 113 R N -0.181 120.246 120.500 -0.123 0.000 2.096 113 R HA -0.034 4.303 4.340 -0.004 0.000 0.235 113 R C 1.956 178.180 176.300 -0.128 0.000 1.127 113 R CA 1.643 57.668 56.100 -0.125 0.000 0.968 113 R CB -0.732 29.514 30.300 -0.091 0.000 0.861 113 R HN 0.501 nan 8.270 nan 0.000 0.440 114 L N -0.179 120.981 121.223 -0.105 0.000 2.046 114 L HA -0.078 4.259 4.340 -0.004 0.000 0.208 114 L C 2.212 179.104 176.870 0.035 0.000 1.077 114 L CA 1.794 56.616 54.840 -0.030 0.000 0.747 114 L CB -0.531 41.497 42.059 -0.052 0.000 0.896 114 L HN 0.344 nan 8.230 nan 0.000 0.432 115 A N -1.145 121.645 122.820 -0.050 0.000 1.917 115 A HA -0.276 4.042 4.320 -0.004 0.000 0.219 115 A C 2.298 179.851 177.584 -0.052 0.000 1.182 115 A CA 2.466 54.494 52.037 -0.015 0.000 0.633 115 A CB -1.309 17.650 19.000 -0.068 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.448 116 T N -0.129 114.295 114.554 -0.217 0.000 2.760 116 T HA -0.177 4.171 4.350 -0.004 0.000 0.269 116 T C 1.517 176.044 174.700 -0.287 0.000 1.047 116 T CA 1.919 63.735 62.100 -0.475 0.000 1.139 116 T CB -0.329 68.159 68.868 -0.633 0.000 0.855 116 T HN 0.713 nan 8.240 nan 0.000 0.471 117 E N -0.946 119.109 120.200 -0.242 0.000 2.502 117 E HA 0.059 4.407 4.350 -0.004 0.000 0.194 117 E C 0.570 176.748 176.600 -0.702 0.000 1.062 117 E CA 0.420 56.558 56.400 -0.437 0.000 0.867 117 E CB 0.153 29.539 29.700 -0.524 0.000 0.888 117 E HN 0.538 nan 8.360 nan 0.000 0.510 118 F N -1.094 118.809 119.950 -0.079 0.000 2.798 118 F HA 0.085 4.610 4.527 -0.004 0.000 0.328 118 F C 1.795 177.570 175.800 -0.042 0.000 1.098 118 F CA -0.128 57.838 58.000 -0.056 0.000 1.172 118 F CB 0.808 39.772 39.000 -0.061 0.000 1.072 118 F HN -0.073 nan 8.300 nan 0.000 0.555 119 S N -0.903 114.836 115.700 0.066 0.000 2.575 119 S HA 0.423 4.891 4.470 -0.004 0.000 0.215 119 S C 1.628 176.260 174.600 0.054 0.000 0.966 119 S CA 0.373 58.612 58.200 0.064 0.000 0.911 119 S CB -0.558 62.684 63.200 0.071 0.000 0.780 119 S HN 0.514 nan 8.310 nan 0.000 0.514 120 G N 3.879 112.697 108.800 0.031 0.000 2.651 120 G HA2 -0.469 3.489 3.960 -0.004 0.000 0.315 120 G HA3 -0.469 3.489 3.960 -0.004 0.000 0.315 120 G C 0.590 175.508 174.900 0.031 0.000 1.258 120 G CA 0.468 45.580 45.100 0.020 0.000 1.002 120 G HN 0.776 nan 8.290 nan 0.000 0.551 121 N N 0.720 119.425 118.700 0.008 0.000 2.515 121 N HA 0.087 4.825 4.740 -0.004 0.000 0.191 121 N C 0.536 176.025 175.510 -0.035 0.000 1.182 121 N CA 0.979 54.016 53.050 -0.022 0.000 0.879 121 N CB 0.257 38.730 38.487 -0.024 0.000 0.984 121 N HN 0.494 nan 8.380 nan 0.000 0.453 122 V N 2.603 122.525 119.914 0.014 0.000 2.385 122 V HA 0.281 4.399 4.120 -0.004 0.000 0.269 122 V C -2.134 173.997 176.094 0.062 0.000 1.043 122 V CA -1.613 60.697 62.300 0.017 0.000 0.906 122 V CB 1.149 32.991 31.823 0.033 0.000 0.995 122 V HN 0.058 nan 8.190 nan 0.000 0.467 123 P HA 0.158 nan 4.420 nan 0.000 0.271 123 P C -0.641 176.742 177.300 0.139 0.000 1.216 123 P CA 0.131 63.206 63.100 -0.042 0.000 0.771 123 P CB 0.968 32.577 31.700 -0.151 0.000 0.864 124 V N 4.397 124.528 119.914 0.362 0.000 2.555 124 V HA 0.560 4.677 4.120 -0.004 0.000 0.302 124 V C -1.325 174.828 176.094 0.099 0.000 1.038 124 V CA -0.857 61.525 62.300 0.137 0.000 0.887 124 V CB 1.156 32.997 31.823 0.030 0.000 0.991 124 V HN 0.155 nan 8.190 nan 0.000 0.434 125 L N 5.398 126.625 121.223 0.007 0.000 2.305 125 L HA 0.520 4.858 4.340 -0.004 0.000 0.284 125 L C 0.157 177.012 176.870 -0.025 0.000 1.013 125 L CA -0.226 54.626 54.840 0.021 0.000 0.819 125 L CB 1.248 43.322 42.059 0.025 0.000 1.227 125 L HN 0.773 nan 8.230 nan 0.000 0.417 126 N N 2.341 121.067 118.700 0.044 0.000 2.416 126 N HA 0.235 4.972 4.740 -0.004 0.000 0.265 126 N C 0.498 176.074 175.510 0.110 0.000 1.195 126 N CA 0.182 53.251 53.050 0.032 0.000 0.943 126 N CB 1.403 39.919 38.487 0.050 0.000 1.115 126 N HN 0.715 nan 8.380 nan 0.000 0.481 127 A N 2.486 125.309 122.820 0.005 0.000 2.379 127 A HA 0.499 4.816 4.320 -0.004 0.000 0.236 127 A C 0.677 178.158 177.584 -0.171 0.000 1.272 127 A CA 0.289 52.386 52.037 0.099 0.000 0.886 127 A CB -0.625 18.344 19.000 -0.052 0.000 0.962 127 A HN 0.845 nan 8.150 nan 0.000 0.504 128 G N 0.923 109.625 108.800 -0.164 0.000 2.677 128 G HA2 0.327 4.285 3.960 -0.004 0.000 0.321 128 G HA3 0.327 4.285 3.960 -0.004 0.000 0.321 128 G C -1.469 173.386 174.900 -0.076 0.000 1.449 128 G CA -0.216 44.743 45.100 -0.234 0.000 1.064 128 G HN 0.458 nan 8.290 nan 0.000 0.627 129 D N 2.066 122.453 120.400 -0.022 0.000 2.404 129 D HA 0.560 5.198 4.640 -0.004 0.000 0.267 129 D C 1.103 177.419 176.300 0.027 0.000 1.194 129 D CA 0.481 54.484 54.000 0.006 0.000 0.910 129 D CB 0.686 41.473 40.800 -0.023 0.000 1.090 129 D HN 1.847 nan 8.370 nan 0.000 0.511 130 G N 2.780 111.605 108.800 0.042 0.000 2.566 130 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.280 130 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.280 130 G C 0.699 175.631 174.900 0.054 0.000 1.225 130 G CA 0.607 45.735 45.100 0.047 0.000 0.966 130 G HN 1.152 nan 8.290 nan 0.000 0.560 131 S N 0.686 116.426 115.700 0.066 0.000 2.679 131 S HA 0.260 4.727 4.470 -0.004 0.000 0.233 131 S C 1.138 175.803 174.600 0.109 0.000 0.951 131 S CA 0.975 59.232 58.200 0.096 0.000 0.973 131 S CB 0.268 63.542 63.200 0.122 0.000 0.778 131 S HN 0.891 nan 8.310 nan 0.000 0.477 132 N N 1.464 120.213 118.700 0.081 0.000 2.349 132 N HA 0.116 4.854 4.740 -0.004 0.000 0.216 132 N C 0.222 175.794 175.510 0.104 0.000 1.025 132 N CA 0.783 53.880 53.050 0.079 0.000 1.074 132 N CB 0.130 38.639 38.487 0.037 0.000 1.323 132 N HN 0.258 nan 8.380 nan 0.000 0.560 133 Q N -0.914 118.943 119.800 0.094 0.000 2.359 133 Q HA 0.251 4.588 4.340 -0.004 0.000 0.275 133 Q C -1.126 174.986 176.000 0.188 0.000 1.082 133 Q CA -0.439 55.441 55.803 0.129 0.000 0.849 133 Q CB 1.758 30.556 28.738 0.100 0.000 1.377 133 Q HN 0.580 nan 8.270 nan 0.000 0.452 134 H N 1.206 120.332 119.070 0.093 0.000 2.927 134 H HA 0.178 4.732 4.556 -0.003 0.000 0.213 134 H C -2.139 173.261 175.328 0.119 0.000 1.363 134 H CA -1.656 54.460 56.048 0.114 0.000 1.369 134 H CB 0.522 30.353 29.762 0.115 0.000 2.040 134 H HN 0.284 nan 8.280 nan 0.000 0.544 135 P HA -0.172 nan 4.420 nan 0.000 0.217 135 P C 1.398 178.778 177.300 0.134 0.000 1.148 135 P CA 1.895 65.097 63.100 0.171 0.000 0.828 135 P CB 0.054 31.848 31.700 0.156 0.000 0.783 136 T N -3.482 111.179 114.554 0.178 0.000 3.023 136 T HA -0.111 4.237 4.350 -0.004 0.000 0.266 136 T C 2.064 176.730 174.700 -0.057 0.000 1.093 136 T CA 0.902 63.043 62.100 0.068 0.000 1.129 136 T CB -0.611 68.289 68.868 0.053 0.000 0.899 136 T HN 0.045 nan 8.240 nan 0.000 0.491 137 Q N 1.638 121.300 119.800 -0.230 0.000 2.083 137 Q HA -0.029 4.309 4.340 -0.004 0.000 0.198 137 Q C 2.248 178.206 176.000 -0.069 0.000 0.969 137 Q CA 2.064 57.693 55.803 -0.290 0.000 0.838 137 Q CB -0.993 27.334 28.738 -0.685 0.000 0.900 137 Q HN 0.531 nan 8.270 nan 0.000 0.436 138 T N 0.903 115.437 114.554 -0.034 0.000 2.788 138 T HA -0.078 4.270 4.350 -0.004 0.000 0.268 138 T C 1.661 176.408 174.700 0.079 0.000 1.044 138 T CA 1.262 63.385 62.100 0.039 0.000 1.139 138 T CB -0.206 68.698 68.868 0.059 0.000 0.867 138 T HN 0.212 nan 8.240 nan 0.000 0.454 139 L N 1.450 122.718 121.223 0.076 0.000 2.093 139 L HA 0.003 4.341 4.340 -0.004 0.000 0.208 139 L C 2.532 179.484 176.870 0.138 0.000 1.085 139 L CA 0.903 55.805 54.840 0.103 0.000 0.755 139 L CB -0.572 41.530 42.059 0.073 0.000 0.904 139 L HN 0.326 nan 8.230 nan 0.000 0.435 140 L N -2.038 119.249 121.223 0.106 0.000 2.217 140 L HA -0.103 4.234 4.340 -0.004 0.000 0.211 140 L C 1.717 178.735 176.870 0.245 0.000 1.107 140 L CA 1.611 56.558 54.840 0.178 0.000 0.783 140 L CB -0.824 41.292 42.059 0.096 0.000 0.919 140 L HN 0.210 nan 8.230 nan 0.000 0.442 141 D N 1.262 121.778 120.400 0.193 0.000 2.084 141 D HA -0.119 4.519 4.640 -0.004 0.000 0.196 141 D C 2.518 178.924 176.300 0.176 0.000 0.985 141 D CA 1.454 55.587 54.000 0.220 0.000 0.826 141 D CB -0.236 40.685 40.800 0.202 0.000 0.978 141 D HN 0.367 nan 8.370 nan 0.000 0.456 142 L N -0.042 121.267 121.223 0.143 0.000 2.012 142 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 142 L C 2.409 179.355 176.870 0.127 0.000 1.073 142 L CA 0.883 55.781 54.840 0.096 0.000 0.748 142 L CB -0.441 41.681 42.059 0.104 0.000 0.891 142 L HN -0.026 nan 8.230 nan 0.000 0.431 143 F N 0.807 120.794 119.950 0.061 0.000 2.126 143 F HA -0.254 4.271 4.527 -0.003 0.000 0.299 143 F C 2.458 178.313 175.800 0.091 0.000 1.096 143 F CA 2.098 60.142 58.000 0.074 0.000 1.255 143 F CB -0.573 38.489 39.000 0.104 0.000 0.997 143 F HN -0.038 nan 8.300 nan 0.000 0.479 144 T N 1.120 115.737 114.554 0.105 0.000 2.867 144 T HA -0.107 4.241 4.350 -0.004 0.000 0.268 144 T C 2.171 176.858 174.700 -0.022 0.000 1.057 144 T CA 1.682 63.816 62.100 0.057 0.000 1.136 144 T CB -0.332 68.688 68.868 0.252 0.000 0.874 144 T HN 0.265 nan 8.240 nan 0.000 0.466 145 I N 0.827 121.393 120.570 -0.007 0.000 2.233 145 I HA -0.166 4.002 4.170 -0.004 0.000 0.243 145 I C 2.870 178.907 176.117 -0.132 0.000 1.093 145 I CA 1.204 62.471 61.300 -0.055 0.000 1.380 145 I CB -0.404 37.577 38.000 -0.031 0.000 1.067 145 I HN 0.245 nan 8.210 nan 0.000 0.413 146 Q N 1.051 120.761 119.800 -0.150 0.000 2.061 146 Q HA -0.313 4.024 4.340 -0.004 0.000 0.204 146 Q C 2.152 178.027 176.000 -0.208 0.000 0.984 146 Q CA 2.228 57.929 55.803 -0.171 0.000 0.846 146 Q CB -0.087 28.571 28.738 -0.133 0.000 0.902 146 Q HN 0.495 nan 8.270 nan 0.000 0.421 147 E N -0.743 119.269 120.200 -0.313 0.000 2.077 147 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 147 E C 1.750 178.216 176.600 -0.223 0.000 0.989 147 E CA 1.791 58.002 56.400 -0.314 0.000 0.800 147 E CB 0.012 29.425 29.700 -0.478 0.000 0.746 147 E HN 0.558 nan 8.360 nan 0.000 0.452 148 T N -2.148 112.263 114.554 -0.239 0.000 3.054 148 T HA 0.042 4.390 4.350 -0.004 0.000 0.259 148 T C 1.534 176.082 174.700 -0.252 0.000 1.092 148 T CA 0.200 62.111 62.100 -0.315 0.000 1.121 148 T CB 0.321 68.884 68.868 -0.508 0.000 0.912 148 T HN 0.023 nan 8.240 nan 0.000 0.489 149 Q N 0.272 119.958 119.800 -0.190 0.000 2.246 149 Q HA 0.350 4.688 4.340 -0.004 0.000 0.222 149 Q C 1.789 177.715 176.000 -0.123 0.000 0.851 149 Q CA 0.676 56.389 55.803 -0.149 0.000 0.945 149 Q CB 0.701 29.364 28.738 -0.126 0.000 1.122 149 Q HN 0.700 nan 8.270 nan 0.000 0.508 150 G N 2.547 111.272 108.800 -0.126 0.000 2.205 150 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.261 150 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.261 150 G C 0.331 175.179 174.900 -0.086 0.000 0.980 150 G CA 0.801 45.842 45.100 -0.098 0.000 0.632 150 G HN 0.374 nan 8.290 nan 0.000 0.533 151 R N -1.617 118.820 120.500 -0.104 0.000 2.835 151 R HA 0.577 4.915 4.340 -0.004 0.000 0.271 151 R C -0.718 175.478 176.300 -0.174 0.000 1.013 151 R CA -0.482 55.554 56.100 -0.107 0.000 0.876 151 R CB -0.106 30.152 30.300 -0.069 0.000 1.348 151 R HN 0.441 nan 8.270 nan 0.000 0.453 152 L N -0.119 120.954 121.223 -0.249 0.000 3.135 152 L HA 0.401 4.739 4.340 -0.004 0.000 0.279 152 L C -0.553 176.128 176.870 -0.315 0.000 1.200 152 L CA -0.115 54.453 54.840 -0.455 0.000 1.016 152 L CB 0.516 41.944 42.059 -1.052 0.000 1.391 152 L HN 0.436 nan 8.230 nan 0.000 0.588 153 D N 0.156 120.496 120.400 -0.100 0.000 2.269 153 D HA 0.251 4.889 4.640 -0.004 0.000 0.244 153 D C -0.282 176.010 176.300 -0.013 0.000 0.992 153 D CA -0.539 53.475 54.000 0.024 0.000 0.894 153 D CB 1.585 42.441 40.800 0.094 0.000 1.248 153 D HN -0.077 nan 8.370 nan 0.000 0.468 154 N N 0.126 118.820 118.700 -0.009 0.000 2.714 154 N HA -0.191 4.547 4.740 -0.004 0.000 0.253 154 N C -1.059 174.454 175.510 0.005 0.000 1.024 154 N CA 0.446 53.490 53.050 -0.011 0.000 0.726 154 N CB -0.969 37.525 38.487 0.012 0.000 0.908 154 N HN 0.331 nan 8.380 nan 0.000 0.542 155 L N -0.323 120.873 121.223 -0.044 0.000 2.322 155 L HA 0.507 4.845 4.340 -0.004 0.000 0.269 155 L C 0.179 177.055 176.870 0.010 0.000 1.012 155 L CA -0.925 53.918 54.840 0.005 0.000 0.815 155 L CB 1.152 43.169 42.059 -0.070 0.000 1.295 155 L HN 0.174 nan 8.230 nan 0.000 0.438 156 H N 0.707 119.733 119.070 -0.073 0.000 2.661 156 H HA 0.420 4.974 4.556 -0.003 0.000 0.290 156 H C -0.907 174.444 175.328 0.039 0.000 1.082 156 H CA -0.354 55.713 56.048 0.031 0.000 1.234 156 H CB 1.098 30.930 29.762 0.117 0.000 1.387 156 H HN 0.072 nan 8.280 nan 0.000 0.476 157 V N 2.695 122.624 119.914 0.025 0.000 2.384 157 V HA 0.627 4.745 4.120 -0.004 0.000 0.287 157 V C 0.273 176.518 176.094 0.252 0.000 1.020 157 V CA -0.901 61.452 62.300 0.087 0.000 0.850 157 V CB 1.334 33.140 31.823 -0.029 0.000 0.987 157 V HN 0.871 nan 8.190 nan 0.000 0.436 158 A N 6.604 129.583 122.820 0.266 0.000 2.305 158 A HA 0.908 5.226 4.320 -0.004 0.000 0.322 158 A C -0.435 177.346 177.584 0.327 0.000 1.187 158 A CA -0.545 51.673 52.037 0.301 0.000 0.825 158 A CB 0.834 19.930 19.000 0.161 0.000 1.164 158 A HN 0.819 nan 8.150 nan 0.000 0.498 159 M N 2.735 122.577 119.600 0.403 0.000 2.253 159 M HA 0.481 4.959 4.480 -0.004 0.000 0.314 159 M C -1.201 175.306 176.300 0.345 0.000 1.019 159 M CA -0.495 55.049 55.300 0.406 0.000 0.932 159 M CB 2.104 34.972 32.600 0.447 0.000 1.606 159 M HN 0.404 nan 8.290 nan 0.000 0.430 160 V N 1.881 121.951 119.914 0.260 0.000 2.823 160 V HA 0.994 5.112 4.120 -0.004 0.000 0.312 160 V C 0.403 176.575 176.094 0.131 0.000 1.072 160 V CA -0.054 62.377 62.300 0.219 0.000 0.937 160 V CB 1.536 33.489 31.823 0.217 0.000 1.013 160 V HN 1.119 nan 8.190 nan 0.000 0.430 161 G N 3.209 112.054 108.800 0.076 0.000 2.408 161 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.204 161 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.204 161 G C -0.675 174.157 174.900 -0.114 0.000 1.186 161 G CA 0.064 45.154 45.100 -0.016 0.000 1.139 161 G HN 0.828 nan 8.290 nan 0.000 0.563 162 D N 1.755 122.126 120.400 -0.048 0.000 2.517 162 D HA 0.446 5.084 4.640 -0.004 0.000 0.220 162 D C 1.900 178.168 176.300 -0.053 0.000 1.158 162 D CA -0.213 53.766 54.000 -0.035 0.000 0.992 162 D CB -0.338 40.497 40.800 0.060 0.000 1.058 162 D HN 0.410 nan 8.370 nan 0.000 0.516 163 L N 2.157 123.318 121.223 -0.104 0.000 2.291 163 L HA -0.030 4.308 4.340 -0.004 0.000 0.214 163 L C 2.325 179.142 176.870 -0.087 0.000 1.120 163 L CA 0.506 55.268 54.840 -0.130 0.000 0.799 163 L CB -0.135 41.796 42.059 -0.214 0.000 0.925 163 L HN 0.304 nan 8.230 nan 0.000 0.446 164 K N 0.263 120.573 120.400 -0.149 0.000 2.007 164 K HA -0.159 4.159 4.320 -0.004 0.000 0.206 164 K C 1.700 178.182 176.600 -0.197 0.000 1.047 164 K CA 1.548 57.678 56.287 -0.262 0.000 0.937 164 K CB -0.010 32.175 32.500 -0.523 0.000 0.718 164 K HN 0.159 nan 8.250 nan 0.000 0.438 165 Y N -0.108 120.210 120.300 0.031 0.000 2.449 165 Y HA 0.271 4.819 4.550 -0.003 0.000 0.254 165 Y C 0.934 176.753 175.900 -0.136 0.000 1.140 165 Y CA -0.099 58.011 58.100 0.017 0.000 1.272 165 Y CB 0.434 38.902 38.460 0.013 0.000 1.114 165 Y HN 0.031 nan 8.280 nan 0.000 0.525 166 G N 1.930 110.631 108.800 -0.164 0.000 2.404 166 G HA2 0.074 4.032 3.960 -0.004 0.000 0.289 166 G HA3 0.074 4.032 3.960 -0.004 0.000 0.289 166 G C 1.107 175.672 174.900 -0.558 0.000 1.074 166 G CA -0.441 44.506 45.100 -0.255 0.000 1.210 166 G HN 0.529 nan 8.290 nan 0.000 0.434 167 R N 1.338 121.696 120.500 -0.236 0.000 2.152 167 R HA -0.082 4.255 4.340 -0.004 0.000 0.232 167 R C 1.682 177.945 176.300 -0.062 0.000 1.117 167 R CA 1.600 57.619 56.100 -0.136 0.000 0.981 167 R CB -0.602 29.739 30.300 0.069 0.000 0.870 167 R HN 0.334 nan 8.270 nan 0.000 0.451 168 T N 1.493 116.038 114.554 -0.016 0.000 2.821 168 T HA -0.073 4.275 4.350 -0.004 0.000 0.267 168 T C 1.950 176.634 174.700 -0.027 0.000 1.046 168 T CA 1.693 63.816 62.100 0.039 0.000 1.139 168 T CB -0.102 68.842 68.868 0.126 0.000 0.871 168 T HN 0.350 nan 8.240 nan 0.000 0.454 169 V N -0.505 119.361 119.914 -0.081 0.000 2.591 169 V HA -0.086 4.032 4.120 -0.004 0.000 0.249 169 V C 2.011 178.080 176.094 -0.043 0.000 1.053 169 V CA 1.340 63.579 62.300 -0.101 0.000 1.068 169 V CB -1.212 30.580 31.823 -0.052 0.000 0.689 169 V HN 0.592 nan 8.190 nan 0.000 0.462 170 H N 2.176 121.191 119.070 -0.092 0.000 2.293 170 H HA -0.115 4.439 4.556 -0.004 0.000 0.300 170 H C 2.690 177.984 175.328 -0.057 0.000 1.082 170 H CA 1.777 57.759 56.048 -0.109 0.000 1.308 170 H CB -0.035 29.716 29.762 -0.018 0.000 1.375 170 H HN 0.658 nan 8.280 nan 0.000 0.495 171 S N 0.814 116.587 115.700 0.122 0.000 2.436 171 S HA -0.094 4.374 4.470 -0.004 0.000 0.228 171 S C 2.116 176.745 174.600 0.048 0.000 1.014 171 S CA 0.610 58.863 58.200 0.088 0.000 0.950 171 S CB -0.272 62.990 63.200 0.103 0.000 0.784 171 S HN 0.210 nan 8.310 nan 0.000 0.504 172 L N 2.497 123.715 121.223 -0.008 0.000 2.093 172 L HA 0.016 4.354 4.340 -0.004 0.000 0.208 172 L C 2.350 179.241 176.870 0.035 0.000 1.085 172 L CA 2.070 56.891 54.840 -0.032 0.000 0.755 172 L CB -1.518 40.406 42.059 -0.224 0.000 0.904 172 L HN 0.300 nan 8.230 nan 0.000 0.435 173 T N -0.521 114.024 114.554 -0.016 0.000 2.708 173 T HA -0.177 4.171 4.350 -0.004 0.000 0.266 173 T C 1.809 176.493 174.700 -0.026 0.000 1.037 173 T CA 1.576 63.622 62.100 -0.090 0.000 1.146 173 T CB -0.184 68.515 68.868 -0.281 0.000 0.865 173 T HN 0.432 nan 8.240 nan 0.000 0.435 174 Q N 0.770 120.570 119.800 -0.000 0.000 2.124 174 Q HA -0.023 4.315 4.340 -0.004 0.000 0.202 174 Q C 2.703 178.770 176.000 0.112 0.000 0.977 174 Q CA 1.499 57.329 55.803 0.045 0.000 0.850 174 Q CB -0.501 28.272 28.738 0.057 0.000 0.901 174 Q HN 0.582 nan 8.270 nan 0.000 0.429 175 A N 0.981 123.886 122.820 0.141 0.000 1.898 175 A HA -0.087 4.231 4.320 -0.004 0.000 0.216 175 A C 2.187 179.978 177.584 0.345 0.000 1.181 175 A CA 0.847 53.012 52.037 0.213 0.000 0.620 175 A CB -0.612 18.505 19.000 0.195 0.000 0.819 175 A HN 0.281 nan 8.150 nan 0.000 0.442 176 L N -0.735 120.685 121.223 0.329 0.000 2.275 176 L HA -0.094 4.244 4.340 -0.004 0.000 0.215 176 L C 2.670 179.820 176.870 0.467 0.000 1.119 176 L CA 0.683 55.774 54.840 0.418 0.000 0.790 176 L CB -0.281 42.016 42.059 0.397 0.000 0.919 176 L HN 0.420 nan 8.230 nan 0.000 0.443 177 A N -0.415 122.626 122.820 0.368 0.000 2.235 177 A HA -0.064 4.254 4.320 -0.004 0.000 0.208 177 A C 2.011 179.695 177.584 0.167 0.000 1.172 177 A CA 0.666 52.871 52.037 0.279 0.000 0.786 177 A CB -0.215 18.886 19.000 0.167 0.000 0.804 177 A HN 0.313 nan 8.150 nan 0.000 0.479 178 K N -1.326 119.158 120.400 0.140 0.000 2.393 178 K HA 0.225 4.543 4.320 -0.004 0.000 0.193 178 K C -0.650 175.796 176.600 -0.257 0.000 1.026 178 K CA 0.039 56.277 56.287 -0.082 0.000 1.064 178 K CB 0.190 32.575 32.500 -0.191 0.000 0.833 178 K HN 0.460 nan 8.250 nan 0.000 0.521 179 F N 0.930 120.923 119.950 0.071 0.000 2.525 179 F HA 0.251 4.776 4.527 -0.004 0.000 0.346 179 F C 0.543 176.368 175.800 0.042 0.000 1.072 179 F CA -1.039 56.991 58.000 0.050 0.000 1.033 179 F CB 0.759 39.785 39.000 0.043 0.000 1.324 179 F HN -0.186 nan 8.300 nan 0.000 0.491 180 D N -0.561 119.974 120.400 0.225 0.000 2.198 180 D HA 0.390 5.028 4.640 -0.004 0.000 0.247 180 D C 0.720 177.064 176.300 0.073 0.000 1.010 180 D CA 0.236 54.305 54.000 0.116 0.000 0.880 180 D CB 1.637 42.484 40.800 0.078 0.000 1.209 180 D HN 0.756 nan 8.370 nan 0.000 0.451 181 G N 1.679 110.501 108.800 0.036 0.000 2.168 181 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.257 181 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.257 181 G C 0.213 175.068 174.900 -0.076 0.000 0.997 181 G CA -0.171 44.922 45.100 -0.011 0.000 0.708 181 G HN 0.481 nan 8.290 nan 0.000 0.520 182 N N -0.111 118.528 118.700 -0.102 0.000 2.530 182 N HA 0.499 5.237 4.740 -0.004 0.000 0.273 182 N C 0.315 175.552 175.510 -0.454 0.000 1.173 182 N CA -0.110 52.757 53.050 -0.306 0.000 0.967 182 N CB 1.250 39.504 38.487 -0.388 0.000 1.109 182 N HN 0.457 nan 8.380 nan 0.000 0.453 183 R N 1.594 121.720 120.500 -0.623 0.000 2.437 183 R HA 0.436 4.774 4.340 -0.004 0.000 0.310 183 R C -1.575 174.229 176.300 -0.827 0.000 0.955 183 R CA -0.349 55.367 56.100 -0.641 0.000 0.851 183 R CB 0.219 30.085 30.300 -0.724 0.000 1.161 183 R HN 0.327 nan 8.270 nan 0.000 0.446 184 F N 4.061 123.710 119.950 -0.502 0.000 2.450 184 F HA 0.469 4.994 4.527 -0.003 0.000 0.332 184 F C -0.618 174.655 175.800 -0.878 0.000 1.093 184 F CA -0.487 57.143 58.000 -0.615 0.000 1.003 184 F CB 1.419 39.982 39.000 -0.729 0.000 1.151 184 F HN 0.390 nan 8.300 nan 0.000 0.474 185 Y N 2.086 122.267 120.300 -0.198 0.000 2.350 185 Y HA 0.534 5.081 4.550 -0.004 0.000 0.338 185 Y C -1.096 174.819 175.900 0.026 0.000 0.961 185 Y CA -1.137 56.960 58.100 -0.006 0.000 1.100 185 Y CB 1.154 39.653 38.460 0.065 0.000 1.179 185 Y HN 0.302 nan 8.280 nan 0.000 0.454 186 F N 4.260 124.476 119.950 0.443 0.000 2.375 186 F HA 0.486 5.012 4.527 -0.002 0.000 0.361 186 F C -0.742 175.222 175.800 0.273 0.000 1.117 186 F CA -1.465 56.695 58.000 0.267 0.000 1.037 186 F CB 0.708 39.771 39.000 0.105 0.000 1.192 186 F HN 0.235 nan 8.300 nan 0.000 0.452 187 I N 3.735 124.573 120.570 0.448 0.000 2.330 187 I HA 0.686 4.853 4.170 -0.004 0.000 0.286 187 I C 0.006 176.310 176.117 0.311 0.000 1.025 187 I CA -0.396 61.146 61.300 0.404 0.000 1.197 187 I CB 0.677 38.912 38.000 0.392 0.000 1.358 187 I HN 0.635 nan 8.210 nan 0.000 0.467 188 A N 6.806 129.734 122.820 0.180 0.000 2.612 188 A HA 0.899 5.217 4.320 -0.004 0.000 0.293 188 A C -2.997 174.394 177.584 -0.322 0.000 1.075 188 A CA -1.373 50.494 52.037 -0.284 0.000 0.680 188 A CB 1.151 20.027 19.000 -0.207 0.000 1.279 188 A HN 0.360 nan 8.150 nan 0.000 0.411 189 P HA 0.232 nan 4.420 nan 0.000 0.271 189 P C 0.094 177.318 177.300 -0.127 0.000 1.218 189 P CA 0.087 63.019 63.100 -0.279 0.000 0.780 189 P CB 0.729 32.221 31.700 -0.347 0.000 0.901 190 D N 2.526 122.913 120.400 -0.022 0.000 2.133 190 D HA -0.208 4.430 4.640 -0.004 0.000 0.195 190 D C 1.789 178.061 176.300 -0.047 0.000 0.997 190 D CA 1.923 55.910 54.000 -0.020 0.000 0.840 190 D CB -0.388 40.420 40.800 0.013 0.000 0.947 190 D HN 0.352 nan 8.370 nan 0.000 0.452 191 A N -0.608 122.192 122.820 -0.034 0.000 2.125 191 A HA 0.005 4.323 4.320 -0.004 0.000 0.219 191 A C 1.417 178.969 177.584 -0.054 0.000 1.156 191 A CA 0.806 52.830 52.037 -0.021 0.000 0.671 191 A CB -0.238 18.773 19.000 0.019 0.000 0.794 191 A HN 0.384 nan 8.150 nan 0.000 0.459 192 L N -0.740 120.416 121.223 -0.111 0.000 3.193 192 L HA 0.402 4.740 4.340 -0.004 0.000 0.305 192 L C 0.455 177.207 176.870 -0.197 0.000 1.299 192 L CA -0.496 54.254 54.840 -0.149 0.000 0.904 192 L CB 0.420 42.406 42.059 -0.122 0.000 1.331 192 L HN 0.246 nan 8.230 nan 0.000 0.588 193 A N 0.536 123.242 122.820 -0.191 0.000 2.332 193 A HA 0.470 4.788 4.320 -0.004 0.000 0.258 193 A C 0.186 177.590 177.584 -0.300 0.000 1.087 193 A CA -0.422 51.489 52.037 -0.209 0.000 0.802 193 A CB 0.418 19.322 19.000 -0.160 0.000 1.042 193 A HN 0.342 nan 8.150 nan 0.000 0.489 194 M N 2.247 121.602 119.600 -0.408 0.000 2.290 194 M HA 0.185 4.663 4.480 -0.004 0.000 0.356 194 M C -2.194 173.760 176.300 -0.578 0.000 1.448 194 M CA -1.497 53.435 55.300 -0.615 0.000 0.993 194 M CB -0.463 31.469 32.600 -1.112 0.000 1.934 194 M HN 0.335 nan 8.290 nan 0.000 0.461 195 P HA -0.004 nan 4.420 nan 0.000 0.268 195 P C -0.211 176.749 177.300 -0.567 0.000 1.208 195 P CA -0.069 62.702 63.100 -0.548 0.000 0.777 195 P CB 0.467 31.800 31.700 -0.612 0.000 0.875 196 Q N 2.016 121.619 119.800 -0.329 0.000 2.170 196 Q HA -0.210 4.128 4.340 -0.004 0.000 0.203 196 Q C 1.777 177.643 176.000 -0.222 0.000 0.976 196 Q CA 1.894 57.550 55.803 -0.245 0.000 0.858 196 Q CB -1.094 27.579 28.738 -0.109 0.000 0.907 196 Q HN 0.641 nan 8.270 nan 0.000 0.433 197 Y N -1.753 118.412 120.300 -0.224 0.000 2.293 197 Y HA -0.030 4.518 4.550 -0.003 0.000 0.291 197 Y C 1.613 177.378 175.900 -0.224 0.000 1.137 197 Y CA 0.924 58.907 58.100 -0.193 0.000 1.202 197 Y CB -0.592 37.760 38.460 -0.180 0.000 0.990 197 Y HN 0.078 nan 8.280 nan 0.000 0.537 198 I N 0.502 120.509 120.570 -0.939 0.000 2.353 198 I HA -0.223 3.945 4.170 -0.004 0.000 0.248 198 I C 2.420 178.244 176.117 -0.487 0.000 1.119 198 I CA 0.951 61.824 61.300 -0.712 0.000 1.417 198 I CB -0.348 37.090 38.000 -0.936 0.000 1.078 198 I HN 0.271 nan 8.210 nan 0.000 0.421 199 L N 0.028 120.919 121.223 -0.552 0.000 2.017 199 L HA -0.245 4.093 4.340 -0.004 0.000 0.208 199 L C 2.098 178.879 176.870 -0.150 0.000 1.073 199 L CA 1.334 55.861 54.840 -0.521 0.000 0.745 199 L CB -0.780 40.931 42.059 -0.579 0.000 0.894 199 L HN 0.265 nan 8.230 nan 0.000 0.432 200 D N -0.379 119.966 120.400 -0.092 0.000 2.144 200 D HA -0.218 4.420 4.640 -0.004 0.000 0.199 200 D C 2.129 178.443 176.300 0.022 0.000 0.984 200 D CA 1.044 55.049 54.000 0.009 0.000 0.834 200 D CB -0.153 40.655 40.800 0.014 0.000 0.955 200 D HN 0.186 nan 8.370 nan 0.000 0.465 201 M N 0.405 119.997 119.600 -0.014 0.000 2.117 201 M HA -0.119 4.359 4.480 -0.004 0.000 0.262 201 M C 1.912 178.228 176.300 0.027 0.000 1.065 201 M CA 1.195 56.499 55.300 0.006 0.000 1.114 201 M CB -0.421 32.172 32.600 -0.011 0.000 1.361 201 M HN 0.017 nan 8.290 nan 0.000 0.408 202 L N -0.205 121.030 121.223 0.020 0.000 2.109 202 L HA -0.204 4.134 4.340 -0.004 0.000 0.207 202 L C 2.075 179.062 176.870 0.193 0.000 1.086 202 L CA 0.963 55.873 54.840 0.117 0.000 0.760 202 L CB -0.918 41.226 42.059 0.142 0.000 0.910 202 L HN 0.225 nan 8.230 nan 0.000 0.437 203 D N 0.102 120.633 120.400 0.217 0.000 2.097 203 D HA -0.231 4.407 4.640 -0.004 0.000 0.195 203 D C 1.985 178.349 176.300 0.105 0.000 0.989 203 D CA 1.182 55.295 54.000 0.187 0.000 0.827 203 D CB -0.048 40.866 40.800 0.189 0.000 0.966 203 D HN 0.352 nan 8.370 nan 0.000 0.456 204 E N 0.713 120.963 120.200 0.083 0.000 2.160 204 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 204 E C 1.210 177.842 176.600 0.053 0.000 0.991 204 E CA 0.948 57.382 56.400 0.056 0.000 0.810 204 E CB 0.141 29.867 29.700 0.043 0.000 0.742 204 E HN 0.117 nan 8.360 nan 0.000 0.466 205 K N -0.880 119.560 120.400 0.067 0.000 2.404 205 K HA 0.102 4.420 4.320 -0.004 0.000 0.194 205 K C 0.650 177.291 176.600 0.068 0.000 1.023 205 K CA 0.404 56.730 56.287 0.065 0.000 1.094 205 K CB 0.613 33.160 32.500 0.078 0.000 0.841 205 K HN 0.263 nan 8.250 nan 0.000 0.523 206 G N 2.117 110.959 108.800 0.070 0.000 2.249 206 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.273 206 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.273 206 G C -0.055 174.885 174.900 0.067 0.000 1.036 206 G CA 0.035 45.167 45.100 0.055 0.000 0.824 206 G HN 0.266 nan 8.290 nan 0.000 0.504 207 I N 0.901 121.545 120.570 0.123 0.000 2.353 207 I HA 0.565 4.733 4.170 -0.004 0.000 0.293 207 I C 0.972 177.189 176.117 0.167 0.000 0.992 207 I CA -0.472 60.922 61.300 0.157 0.000 1.268 207 I CB 1.656 39.816 38.000 0.267 0.000 1.387 207 I HN 0.312 nan 8.210 nan 0.000 0.478 208 A N 8.295 131.145 122.820 0.050 0.000 2.440 208 A HA 0.474 4.792 4.320 -0.004 0.000 0.251 208 A C -0.797 176.805 177.584 0.029 0.000 1.089 208 A CA -0.147 51.849 52.037 -0.068 0.000 0.779 208 A CB 0.253 19.154 19.000 -0.164 0.000 1.022 208 A HN 0.839 nan 8.150 nan 0.000 0.492 209 W N 0.905 122.133 121.300 -0.120 0.000 3.296 209 W HA 0.624 5.282 4.660 -0.003 0.000 0.314 209 W C -0.987 175.427 176.519 -0.175 0.000 1.238 209 W CA -0.334 56.883 57.345 -0.214 0.000 1.193 209 W CB 0.758 30.142 29.460 -0.127 0.000 1.383 209 W HN 1.058 nan 8.180 nan 0.000 0.545 210 S N 1.634 117.396 115.700 0.104 0.000 2.595 210 S HA 0.809 5.276 4.470 -0.004 0.000 0.281 210 S C -1.192 173.549 174.600 0.234 0.000 1.117 210 S CA -1.042 57.207 58.200 0.081 0.000 0.873 210 S CB 2.385 65.554 63.200 -0.053 0.000 1.108 210 S HN 0.517 nan 8.310 nan 0.000 0.477 211 L N 1.823 123.094 121.223 0.081 0.000 2.322 211 L HA 0.643 4.981 4.340 -0.004 0.000 0.279 211 L C -0.813 175.877 176.870 -0.300 0.000 1.036 211 L CA -0.628 54.275 54.840 0.105 0.000 0.807 211 L CB 1.057 43.234 42.059 0.196 0.000 1.226 211 L HN 0.785 nan 8.230 nan 0.000 0.433 212 H N -0.192 119.028 119.070 0.250 0.000 2.806 212 H HA 0.264 4.818 4.556 -0.004 0.000 0.367 212 H C 0.170 175.616 175.328 0.196 0.000 1.136 212 H CA -0.590 55.574 56.048 0.194 0.000 1.178 212 H CB 2.043 31.912 29.762 0.178 0.000 1.718 212 H HN 0.487 nan 8.280 nan 0.000 0.540 213 S N 0.672 116.521 115.700 0.249 0.000 2.428 213 S HA -0.022 4.446 4.470 -0.004 0.000 0.230 213 S C 0.689 175.375 174.600 0.143 0.000 1.014 213 S CA 0.914 59.236 58.200 0.203 0.000 0.957 213 S CB 0.103 63.377 63.200 0.123 0.000 0.784 213 S HN 0.693 nan 8.310 nan 0.000 0.499 214 S N -0.485 115.285 115.700 0.117 0.000 2.618 214 S HA 0.520 4.988 4.470 -0.004 0.000 0.277 214 S C 0.623 175.242 174.600 0.033 0.000 1.138 214 S CA -0.837 57.370 58.200 0.012 0.000 0.844 214 S CB 0.568 63.737 63.200 -0.053 0.000 1.127 214 S HN -0.069 nan 8.310 nan 0.000 0.474 215 I N 1.476 122.038 120.570 -0.012 0.000 2.226 215 I HA -0.110 4.058 4.170 -0.004 0.000 0.245 215 I C 2.480 178.545 176.117 -0.086 0.000 1.100 215 I CA 1.544 62.822 61.300 -0.037 0.000 1.374 215 I CB -1.836 36.141 38.000 -0.038 0.000 1.057 215 I HN 0.809 nan 8.210 nan 0.000 0.413 216 E N 0.914 121.076 120.200 -0.063 0.000 2.160 216 E HA -0.244 4.104 4.350 -0.004 0.000 0.195 216 E C 2.001 178.553 176.600 -0.081 0.000 0.991 216 E CA 1.209 57.572 56.400 -0.062 0.000 0.810 216 E CB -0.129 29.564 29.700 -0.012 0.000 0.742 216 E HN 0.605 nan 8.360 nan 0.000 0.466 217 E N 0.155 120.313 120.200 -0.070 0.000 2.118 217 E HA -0.161 4.187 4.350 -0.004 0.000 0.195 217 E C 1.957 178.432 176.600 -0.207 0.000 0.992 217 E CA 1.077 57.432 56.400 -0.076 0.000 0.804 217 E CB 0.097 29.804 29.700 0.012 0.000 0.741 217 E HN 0.051 nan 8.360 nan 0.000 0.458 218 V N 0.199 119.916 119.914 -0.327 0.000 3.621 218 V HA -0.022 4.096 4.120 -0.004 0.000 0.263 218 V C 1.691 177.551 176.094 -0.389 0.000 1.272 218 V CA 0.301 62.299 62.300 -0.502 0.000 1.080 218 V CB 0.246 31.544 31.823 -0.875 0.000 0.816 218 V HN 0.217 nan 8.190 nan 0.000 0.451 219 M N 1.567 121.003 119.600 -0.274 0.000 2.195 219 M HA -0.230 4.248 4.480 -0.004 0.000 0.254 219 M C 1.770 177.920 176.300 -0.249 0.000 1.083 219 M CA 2.634 57.786 55.300 -0.246 0.000 1.069 219 M CB -0.577 31.883 32.600 -0.233 0.000 1.364 219 M HN 0.338 nan 8.290 nan 0.000 0.403 220 A N -0.533 122.149 122.820 -0.229 0.000 2.119 220 A HA -0.055 4.263 4.320 -0.004 0.000 0.216 220 A C 1.688 179.159 177.584 -0.189 0.000 1.152 220 A CA 1.282 53.202 52.037 -0.194 0.000 0.708 220 A CB -0.747 18.164 19.000 -0.148 0.000 0.805 220 A HN 0.789 nan 8.150 nan 0.000 0.460 221 E N 0.003 120.071 120.200 -0.220 0.000 2.583 221 E HA 0.257 4.604 4.350 -0.004 0.000 0.213 221 E C -0.025 176.452 176.600 -0.205 0.000 0.989 221 E CA -0.019 56.252 56.400 -0.215 0.000 0.991 221 E CB -0.105 29.526 29.700 -0.114 0.000 1.040 221 E HN 0.323 nan 8.360 nan 0.000 0.481 222 V N -0.797 119.002 119.914 -0.191 0.000 2.509 222 V HA 0.251 4.369 4.120 -0.004 0.000 0.284 222 V C 0.237 176.290 176.094 -0.069 0.000 1.047 222 V CA -0.522 61.724 62.300 -0.090 0.000 0.952 222 V CB 1.761 33.512 31.823 -0.120 0.000 0.988 222 V HN -0.050 nan 8.190 nan 0.000 0.469 223 D N 2.927 123.323 120.400 -0.006 0.000 2.324 223 D HA 0.275 4.912 4.640 -0.004 0.000 0.212 223 D C 0.204 176.498 176.300 -0.012 0.000 0.984 223 D CA 1.155 55.135 54.000 -0.033 0.000 0.885 223 D CB 0.847 41.630 40.800 -0.028 0.000 0.996 223 D HN 0.562 nan 8.370 nan 0.000 0.505 224 I N 1.156 121.747 120.570 0.034 0.000 2.499 224 I HA 0.162 4.330 4.170 -0.004 0.000 0.288 224 I C -1.279 174.909 176.117 0.118 0.000 1.048 224 I CA -0.779 60.567 61.300 0.077 0.000 1.062 224 I CB 2.990 41.050 38.000 0.100 0.000 1.238 224 I HN -0.246 nan 8.210 nan 0.000 0.426 225 L N 7.953 129.249 121.223 0.122 0.000 2.301 225 L HA 0.424 4.762 4.340 -0.004 0.000 0.278 225 L C -1.533 175.450 176.870 0.189 0.000 1.022 225 L CA -0.309 54.610 54.840 0.132 0.000 0.854 225 L CB 0.334 42.432 42.059 0.064 0.000 1.226 225 L HN 0.473 nan 8.230 nan 0.000 0.429 226 Y N 5.998 126.361 120.300 0.104 0.000 2.404 226 Y HA 0.556 5.103 4.550 -0.004 0.000 0.344 226 Y C -0.298 175.628 175.900 0.044 0.000 0.970 226 Y CA -0.647 57.505 58.100 0.088 0.000 1.180 226 Y CB 0.735 39.258 38.460 0.106 0.000 1.138 226 Y HN 0.484 nan 8.280 nan 0.000 0.510 227 M N 4.860 124.332 119.600 -0.213 0.000 2.409 227 M HA 0.440 4.918 4.480 -0.004 0.000 0.329 227 M C -0.118 175.833 176.300 -0.581 0.000 1.180 227 M CA -0.463 54.712 55.300 -0.208 0.000 1.053 227 M CB 1.524 34.069 32.600 -0.091 0.000 1.586 227 M HN 0.660 nan 8.290 nan 0.000 0.461 228 T N -1.072 113.264 114.554 -0.363 0.000 2.906 228 T HA 0.551 4.899 4.350 -0.004 0.000 0.295 228 T C -0.422 174.202 174.700 -0.128 0.000 1.075 228 T CA -1.107 60.763 62.100 -0.384 0.000 1.005 228 T CB 2.420 71.237 68.868 -0.085 0.000 1.136 228 T HN 0.722 nan 8.240 nan 0.000 0.498 229 R N 1.377 121.888 120.500 0.019 0.000 2.347 229 R HA 0.425 4.763 4.340 -0.004 0.000 0.304 229 R C -0.895 175.482 176.300 0.129 0.000 1.072 229 R CA -0.397 55.810 56.100 0.179 0.000 0.980 229 R CB 0.265 30.689 30.300 0.207 0.000 0.986 229 R HN 0.577 nan 8.270 nan 0.000 0.448 230 V N 6.781 126.794 119.914 0.166 0.000 2.372 230 V HA 0.026 4.143 4.120 -0.004 0.000 0.261 230 V C 0.249 176.462 176.094 0.198 0.000 1.055 230 V CA -0.344 62.061 62.300 0.175 0.000 0.930 230 V CB 1.119 33.068 31.823 0.211 0.000 1.031 230 V HN 0.780 nan 8.190 nan 0.000 0.479 231 Q N 5.080 124.956 119.800 0.126 0.000 2.257 231 Q HA 0.014 4.351 4.340 -0.004 0.000 0.273 231 Q C 1.209 177.243 176.000 0.057 0.000 1.153 231 Q CA -0.218 55.627 55.803 0.069 0.000 0.922 231 Q CB 0.533 29.284 28.738 0.022 0.000 1.242 231 Q HN 0.557 nan 8.270 nan 0.000 0.409 232 K N 4.335 124.721 120.400 -0.024 0.000 2.074 232 K HA -0.241 4.077 4.320 -0.004 0.000 0.209 232 K C 0.852 177.384 176.600 -0.112 0.000 1.048 232 K CA 2.207 58.371 56.287 -0.205 0.000 0.926 232 K CB 0.194 32.444 32.500 -0.417 0.000 0.713 232 K HN 0.676 nan 8.250 nan 0.000 0.444 233 E N 0.330 120.484 120.200 -0.078 0.000 2.219 233 E HA -0.165 4.183 4.350 -0.004 0.000 0.198 233 E C 2.153 178.727 176.600 -0.045 0.000 0.998 233 E CA 1.248 57.611 56.400 -0.061 0.000 0.818 233 E CB -0.225 29.442 29.700 -0.055 0.000 0.741 233 E HN 0.347 nan 8.360 nan 0.000 0.477 234 R N 0.296 120.775 120.500 -0.034 0.000 2.073 234 R HA 0.099 4.436 4.340 -0.004 0.000 0.229 234 R C 0.742 177.056 176.300 0.022 0.000 1.120 234 R CA 0.518 56.599 56.100 -0.032 0.000 0.967 234 R CB -0.260 30.013 30.300 -0.045 0.000 0.862 234 R HN 0.176 nan 8.270 nan 0.000 0.436 235 L N 1.211 122.472 121.223 0.064 0.000 2.439 235 L HA 0.150 4.488 4.340 -0.004 0.000 0.259 235 L C 0.030 176.944 176.870 0.074 0.000 1.129 235 L CA -0.748 54.153 54.840 0.101 0.000 0.803 235 L CB 0.529 42.705 42.059 0.196 0.000 1.161 235 L HN 0.063 nan 8.230 nan 0.000 0.462 236 D N 0.967 121.416 120.400 0.082 0.000 2.350 236 D HA 0.131 4.769 4.640 -0.004 0.000 0.249 236 D C -1.836 174.516 176.300 0.086 0.000 1.119 236 D CA -1.350 52.688 54.000 0.062 0.000 0.886 236 D CB 1.504 42.339 40.800 0.058 0.000 1.195 236 D HN 0.142 nan 8.370 nan 0.000 0.437 237 P HA -0.203 nan 4.420 nan 0.000 0.217 237 P C 1.107 178.480 177.300 0.122 0.000 1.158 237 P CA 1.296 64.431 63.100 0.059 0.000 0.887 237 P CB 0.157 31.871 31.700 0.022 0.000 0.792 238 S N -1.111 114.645 115.700 0.094 0.000 2.383 238 S HA -0.186 4.282 4.470 -0.004 0.000 0.227 238 S C 1.947 176.614 174.600 0.112 0.000 1.026 238 S CA 1.179 59.434 58.200 0.093 0.000 0.981 238 S CB -0.684 62.554 63.200 0.064 0.000 0.818 238 S HN 0.353 nan 8.310 nan 0.000 0.472 239 E N -0.080 120.191 120.200 0.119 0.000 2.051 239 E HA -0.215 4.132 4.350 -0.004 0.000 0.192 239 E C 1.892 178.587 176.600 0.159 0.000 0.991 239 E CA 1.110 57.581 56.400 0.119 0.000 0.799 239 E CB -0.289 29.476 29.700 0.109 0.000 0.748 239 E HN 0.662 nan 8.360 nan 0.000 0.449 240 Y N 0.693 121.030 120.300 0.060 0.000 2.181 240 Y HA -0.217 4.331 4.550 -0.003 0.000 0.288 240 Y C 2.135 178.083 175.900 0.079 0.000 1.146 240 Y CA 1.868 60.012 58.100 0.074 0.000 1.164 240 Y CB -0.402 38.094 38.460 0.059 0.000 0.982 240 Y HN 0.172 nan 8.280 nan 0.000 0.515 241 A N 0.559 123.537 122.820 0.265 0.000 1.908 241 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 241 A C 2.026 179.640 177.584 0.050 0.000 1.181 241 A CA 2.010 54.138 52.037 0.151 0.000 0.627 241 A CB -0.815 18.266 19.000 0.135 0.000 0.818 241 A HN 0.589 nan 8.150 nan 0.000 0.445 242 N N -0.730 118.004 118.700 0.057 0.000 2.459 242 N HA -0.042 4.696 4.740 -0.004 0.000 0.181 242 N C 1.294 176.823 175.510 0.032 0.000 1.046 242 N CA 1.153 54.227 53.050 0.040 0.000 0.904 242 N CB 0.280 38.798 38.487 0.053 0.000 0.964 242 N HN 0.281 nan 8.380 nan 0.000 0.444 243 V N 1.008 120.939 119.914 0.029 0.000 3.570 243 V HA -0.017 4.101 4.120 -0.004 0.000 0.257 243 V C 2.091 178.235 176.094 0.082 0.000 1.272 243 V CA 0.301 62.666 62.300 0.109 0.000 1.079 243 V CB 0.170 32.098 31.823 0.174 0.000 0.829 243 V HN 0.294 nan 8.190 nan 0.000 0.454 244 K N 1.494 121.809 120.400 -0.142 0.000 2.113 244 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 244 K C 1.966 178.477 176.600 -0.149 0.000 1.047 244 K CA 1.936 58.096 56.287 -0.212 0.000 0.928 244 K CB -0.664 31.576 32.500 -0.434 0.000 0.716 244 K HN 0.341 nan 8.250 nan 0.000 0.446 245 A N 2.340 125.060 122.820 -0.167 0.000 1.927 245 A HA -0.226 4.092 4.320 -0.004 0.000 0.220 245 A C 2.135 179.512 177.584 -0.346 0.000 1.185 245 A CA 1.914 53.835 52.037 -0.193 0.000 0.639 245 A CB -0.536 18.380 19.000 -0.141 0.000 0.820 245 A HN 0.607 nan 8.150 nan 0.000 0.451 246 Q N -1.530 117.854 119.800 -0.694 0.000 2.472 246 Q HA 0.009 4.347 4.340 -0.004 0.000 0.208 246 Q C 0.125 175.437 176.000 -1.146 0.000 0.958 246 Q CA 0.648 55.848 55.803 -1.004 0.000 0.932 246 Q CB -0.242 27.713 28.738 -1.304 0.000 1.007 246 Q HN 0.756 nan 8.270 nan 0.000 0.508 247 F N 0.781 120.719 119.950 -0.021 0.000 2.735 247 F HA 0.245 4.769 4.527 -0.004 0.000 0.304 247 F C 0.439 176.236 175.800 -0.004 0.000 1.119 247 F CA -1.074 56.922 58.000 -0.007 0.000 1.280 247 F CB 0.544 39.534 39.000 -0.015 0.000 0.994 247 F HN -0.200 nan 8.300 nan 0.000 0.520 248 V N -0.542 119.369 119.914 -0.005 0.000 2.823 248 V HA 0.799 4.916 4.120 -0.004 0.000 0.312 248 V C -1.245 174.846 176.094 -0.004 0.000 1.072 248 V CA -1.201 61.109 62.300 0.017 0.000 0.937 248 V CB 2.504 34.334 31.823 0.011 0.000 1.013 248 V HN 0.023 nan 8.190 nan 0.000 0.430 249 L N 4.081 125.311 121.223 0.012 0.000 2.346 249 L HA 0.808 5.145 4.340 -0.004 0.000 0.276 249 L C -0.024 176.856 176.870 0.017 0.000 1.006 249 L CA -0.194 54.652 54.840 0.011 0.000 0.817 249 L CB 1.721 43.793 42.059 0.022 0.000 1.272 249 L HN 0.906 nan 8.230 nan 0.000 0.421 250 R N 2.626 123.138 120.500 0.021 0.000 2.892 250 R HA 0.695 5.033 4.340 -0.004 0.000 0.265 250 R C 0.686 177.013 176.300 0.046 0.000 1.025 250 R CA -0.197 55.923 56.100 0.033 0.000 0.982 250 R CB 1.482 31.798 30.300 0.027 0.000 1.185 250 R HN 0.764 nan 8.270 nan 0.000 0.484 251 A N 0.580 123.436 122.820 0.060 0.000 1.972 251 A HA -0.176 4.142 4.320 -0.004 0.000 0.219 251 A C 1.866 179.492 177.584 0.069 0.000 1.169 251 A CA 2.027 54.108 52.037 0.074 0.000 0.635 251 A CB -0.737 18.313 19.000 0.083 0.000 0.810 251 A HN 0.791 nan 8.150 nan 0.000 0.446 252 S N 0.551 116.290 115.700 0.065 0.000 2.419 252 S HA -0.180 4.287 4.470 -0.004 0.000 0.235 252 S C 1.071 175.752 174.600 0.136 0.000 1.019 252 S CA 1.343 59.593 58.200 0.084 0.000 0.982 252 S CB -0.517 62.712 63.200 0.049 0.000 0.789 252 S HN 0.584 nan 8.310 nan 0.000 0.490 253 D N 1.605 122.052 120.400 0.077 0.000 2.371 253 D HA 0.081 4.719 4.640 -0.004 0.000 0.221 253 D C 1.413 177.684 176.300 -0.047 0.000 0.986 253 D CA 0.557 54.589 54.000 0.052 0.000 0.899 253 D CB -0.138 40.662 40.800 0.000 0.000 0.902 253 D HN 0.476 nan 8.370 nan 0.000 0.530 254 L N 0.859 122.053 121.223 -0.048 0.000 2.607 254 L HA 0.032 4.370 4.340 -0.004 0.000 0.228 254 L C 2.312 179.058 176.870 -0.206 0.000 1.123 254 L CA -0.061 54.672 54.840 -0.178 0.000 0.890 254 L CB -0.476 41.505 42.059 -0.129 0.000 1.103 254 L HN 0.140 nan 8.230 nan 0.000 0.468 255 H N 0.110 119.156 119.070 -0.040 0.000 2.431 255 H HA -0.259 4.294 4.556 -0.004 0.000 0.297 255 H C 1.307 176.614 175.328 -0.034 0.000 1.115 255 H CA 2.056 58.091 56.048 -0.021 0.000 1.277 255 H CB -0.433 29.318 29.762 -0.018 0.000 1.372 255 H HN 0.515 nan 8.280 nan 0.000 0.516 256 N N 0.960 119.112 118.700 -0.914 0.000 2.300 256 N HA 0.074 4.812 4.740 -0.004 0.000 0.179 256 N C 0.652 175.974 175.510 -0.314 0.000 1.016 256 N CA 0.419 53.106 53.050 -0.605 0.000 0.876 256 N CB 0.095 38.105 38.487 -0.794 0.000 0.979 256 N HN 0.392 nan 8.380 nan 0.000 0.432 257 A N 1.745 124.366 122.820 -0.331 0.000 2.587 257 A HA -0.040 4.278 4.320 -0.004 0.000 0.233 257 A C 0.037 177.531 177.584 -0.150 0.000 1.049 257 A CA 0.461 52.324 52.037 -0.290 0.000 0.754 257 A CB 0.147 18.820 19.000 -0.546 0.000 0.977 257 A HN 0.293 nan 8.150 nan 0.000 0.509 258 K N 1.431 121.757 120.400 -0.123 0.000 2.319 258 K HA 0.291 4.609 4.320 -0.004 0.000 0.265 258 K C 1.453 178.074 176.600 0.035 0.000 1.000 258 K CA 0.276 56.525 56.287 -0.064 0.000 0.943 258 K CB 0.499 32.941 32.500 -0.095 0.000 0.950 258 K HN 0.741 nan 8.250 nan 0.000 0.485 259 A N 2.569 125.400 122.820 0.017 0.000 1.908 259 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 259 A C 1.689 179.265 177.584 -0.013 0.000 1.181 259 A CA 1.935 53.986 52.037 0.024 0.000 0.627 259 A CB -0.646 18.336 19.000 -0.030 0.000 0.818 259 A HN 0.948 nan 8.150 nan 0.000 0.445 260 N N -0.782 117.889 118.700 -0.049 0.000 2.512 260 N HA -0.056 4.682 4.740 -0.004 0.000 0.183 260 N C 0.816 176.274 175.510 -0.087 0.000 1.073 260 N CA 0.304 53.293 53.050 -0.102 0.000 0.911 260 N CB -0.381 38.039 38.487 -0.111 0.000 0.964 260 N HN 0.413 nan 8.380 nan 0.000 0.447 261 M N 1.703 121.310 119.600 0.011 0.000 2.252 261 M HA 0.047 4.525 4.480 -0.004 0.000 0.348 261 M C -0.638 175.725 176.300 0.105 0.000 1.334 261 M CA 0.611 55.931 55.300 0.033 0.000 1.071 261 M CB 0.423 33.010 32.600 -0.022 0.000 1.763 261 M HN -0.059 nan 8.290 nan 0.000 0.452 262 K N 4.037 124.445 120.400 0.013 0.000 2.371 262 K HA 0.542 4.860 4.320 -0.004 0.000 0.251 262 K C -1.416 175.255 176.600 0.118 0.000 0.934 262 K CA -0.706 55.597 56.287 0.028 0.000 0.798 262 K CB 2.201 34.600 32.500 -0.169 0.000 1.204 262 K HN 0.518 nan 8.250 nan 0.000 0.427 263 V N 4.260 124.296 119.914 0.204 0.000 2.394 263 V HA 0.425 4.542 4.120 -0.004 0.000 0.282 263 V C 0.104 176.383 176.094 0.308 0.000 1.031 263 V CA -0.733 61.707 62.300 0.234 0.000 0.881 263 V CB 0.989 32.985 31.823 0.288 0.000 0.982 263 V HN 0.471 nan 8.190 nan 0.000 0.451 264 L N 4.512 125.855 121.223 0.201 0.000 2.319 264 L HA 0.733 5.071 4.340 -0.004 0.000 0.267 264 L C -0.657 176.132 176.870 -0.135 0.000 1.011 264 L CA -0.761 54.151 54.840 0.120 0.000 0.818 264 L CB 2.035 44.175 42.059 0.134 0.000 1.316 264 L HN 0.622 nan 8.230 nan 0.000 0.432 265 H N 2.851 121.763 119.070 -0.263 0.000 3.154 265 H HA 0.166 4.720 4.556 -0.004 0.000 0.330 265 H C -2.480 172.711 175.328 -0.228 0.000 1.033 265 H CA -1.077 54.746 56.048 -0.376 0.000 1.393 265 H CB 2.923 32.480 29.762 -0.343 0.000 1.951 265 H HN 0.256 nan 8.280 nan 0.000 0.466 266 P HA -0.043 nan 4.420 nan 0.000 0.225 266 P C -0.043 177.389 177.300 0.219 0.000 1.148 266 P CA 0.483 63.653 63.100 0.117 0.000 0.779 266 P CB 0.959 32.729 31.700 0.116 0.000 0.780 267 L N -2.660 118.817 121.223 0.423 0.000 0.584 267 L HA -0.081 4.257 4.340 -0.004 0.000 0.356 267 L C -2.354 174.602 176.870 0.143 0.000 1.004 267 L CA -0.874 54.040 54.840 0.123 0.000 1.223 267 L CB -1.692 40.412 42.059 0.074 0.000 0.012 267 L HN 0.061 nan 8.230 nan 0.000 0.091 268 P HA 0.326 nan 4.420 nan 0.000 0.278 268 P C -1.037 176.101 177.300 -0.270 0.000 1.238 268 P CA -0.484 62.579 63.100 -0.061 0.000 0.794 268 P CB 1.318 33.017 31.700 -0.002 0.000 0.955 269 R N 1.079 121.268 120.500 -0.518 0.000 2.730 269 R HA 0.742 5.080 4.340 -0.004 0.000 0.228 269 R C 0.434 176.583 176.300 -0.252 0.000 1.312 269 R CA -0.618 55.062 56.100 -0.700 0.000 1.093 269 R CB 0.008 29.772 30.300 -0.894 0.000 1.583 269 R HN 0.267 nan 8.270 nan 0.000 0.535 270 V N -2.838 116.982 119.914 -0.156 0.000 0.923 270 V HA -0.156 3.961 4.120 -0.004 0.000 0.202 270 V C -0.511 175.581 176.094 -0.003 0.000 2.787 270 V CA 1.024 63.291 62.300 -0.054 0.000 3.771 270 V CB -0.829 30.979 31.823 -0.024 0.000 1.091 270 V HN 0.860 nan 8.190 nan 0.000 1.140 271 D N 0.210 120.629 120.400 0.031 0.000 2.407 271 D HA 0.173 4.811 4.640 -0.004 0.000 0.208 271 D C 1.424 177.785 176.300 0.101 0.000 1.083 271 D CA 0.870 54.929 54.000 0.098 0.000 0.844 271 D CB 0.624 41.530 40.800 0.176 0.000 0.967 271 D HN 0.882 nan 8.370 nan 0.000 0.506 272 E N 0.129 120.368 120.200 0.066 0.000 2.453 272 E HA 0.115 4.463 4.350 -0.004 0.000 0.211 272 E C 0.803 177.417 176.600 0.022 0.000 0.897 272 E CA 0.114 56.561 56.400 0.078 0.000 1.063 272 E CB 1.290 31.083 29.700 0.156 0.000 1.080 272 E HN 0.161 nan 8.360 nan 0.000 0.512 273 I N 2.215 122.752 120.570 -0.056 0.000 2.411 273 I HA 0.411 4.579 4.170 -0.004 0.000 0.284 273 I C -0.191 175.889 176.117 -0.061 0.000 1.012 273 I CA -1.086 60.157 61.300 -0.094 0.000 1.119 273 I CB 1.783 39.614 38.000 -0.283 0.000 1.261 273 I HN -0.034 nan 8.210 nan 0.000 0.448 274 A N 3.761 126.578 122.820 -0.006 0.000 2.483 274 A HA 0.225 4.543 4.320 -0.004 0.000 0.238 274 A C 1.466 179.075 177.584 0.042 0.000 1.070 274 A CA 0.181 52.230 52.037 0.020 0.000 0.770 274 A CB 0.176 19.194 19.000 0.031 0.000 1.008 274 A HN 0.878 nan 8.150 nan 0.000 0.497 275 T N -0.944 113.642 114.554 0.054 0.000 3.051 275 T HA -0.132 4.216 4.350 -0.004 0.000 0.269 275 T C 0.821 175.582 174.700 0.103 0.000 1.127 275 T CA 1.340 63.494 62.100 0.090 0.000 1.107 275 T CB -0.486 68.433 68.868 0.084 0.000 0.898 275 T HN 0.781 nan 8.240 nan 0.000 0.517 276 D N 1.229 121.678 120.400 0.081 0.000 2.371 276 D HA -0.030 4.608 4.640 -0.004 0.000 0.221 276 D C 1.676 178.039 176.300 0.105 0.000 0.986 276 D CA 0.098 54.148 54.000 0.082 0.000 0.899 276 D CB -0.639 40.198 40.800 0.063 0.000 0.902 276 D HN 0.422 nan 8.370 nan 0.000 0.530 277 V N 0.884 120.877 119.914 0.130 0.000 2.788 277 V HA -0.144 3.974 4.120 -0.004 0.000 0.251 277 V C 1.538 177.758 176.094 0.211 0.000 1.068 277 V CA 1.336 63.740 62.300 0.172 0.000 1.090 277 V CB -0.368 31.572 31.823 0.195 0.000 0.710 277 V HN 0.050 nan 8.190 nan 0.000 0.467 278 D N 0.765 121.302 120.400 0.229 0.000 2.158 278 D HA -0.202 4.435 4.640 -0.004 0.000 0.197 278 D C 2.034 178.410 176.300 0.127 0.000 0.995 278 D CA 1.270 55.402 54.000 0.220 0.000 0.846 278 D CB -0.191 40.765 40.800 0.261 0.000 0.941 278 D HN 0.308 nan 8.370 nan 0.000 0.456 279 K N 0.111 120.577 120.400 0.110 0.000 2.418 279 K HA 0.056 4.374 4.320 -0.004 0.000 0.195 279 K C 0.646 177.287 176.600 0.068 0.000 1.035 279 K CA 0.116 56.448 56.287 0.076 0.000 1.003 279 K CB -0.119 32.420 32.500 0.064 0.000 0.793 279 K HN 0.307 nan 8.250 nan 0.000 0.494 280 T N -0.980 113.629 114.554 0.092 0.000 2.813 280 T HA 0.120 4.468 4.350 -0.004 0.000 0.297 280 T C -1.651 173.061 174.700 0.021 0.000 1.036 280 T CA -1.420 60.728 62.100 0.080 0.000 1.044 280 T CB 0.907 69.883 68.868 0.180 0.000 0.993 280 T HN -0.082 nan 8.240 nan 0.000 0.535 281 P HA -0.018 nan 4.420 nan 0.000 0.237 281 P C 0.961 178.147 177.300 -0.191 0.000 1.178 281 P CA 0.762 63.778 63.100 -0.141 0.000 0.766 281 P CB -0.033 31.524 31.700 -0.238 0.000 0.876 282 H N 0.411 119.524 119.070 0.072 0.000 2.482 282 H HA 0.200 4.753 4.556 -0.004 0.000 0.286 282 H C 1.006 176.411 175.328 0.128 0.000 1.017 282 H CA 0.265 56.349 56.048 0.061 0.000 1.322 282 H CB -0.415 29.372 29.762 0.041 0.000 1.426 282 H HN 0.090 nan 8.280 nan 0.000 0.546 283 A N 0.954 123.883 122.820 0.182 0.000 2.522 283 A HA -0.032 4.286 4.320 -0.004 0.000 0.256 283 A C 0.275 177.808 177.584 -0.086 0.000 1.086 283 A CA 0.129 52.122 52.037 -0.072 0.000 0.763 283 A CB -0.390 18.496 19.000 -0.190 0.000 1.024 283 A HN 0.697 nan 8.150 nan 0.000 0.502 284 W N 3.626 124.605 121.300 -0.535 0.000 1.737 284 W HA 0.093 4.751 4.660 -0.002 0.000 0.262 284 W C -0.022 176.316 176.519 -0.301 0.000 0.852 284 W CA -0.040 57.111 57.345 -0.323 0.000 1.462 284 W CB 0.286 29.680 29.460 -0.109 0.000 1.005 284 W HN 1.069 nan 8.180 nan 0.000 0.472 285 Y N -1.865 118.367 120.300 -0.113 0.000 2.314 285 Y HA -0.009 4.539 4.550 -0.004 0.000 0.293 285 Y C 1.732 177.468 175.900 -0.274 0.000 1.129 285 Y CA 0.835 58.803 58.100 -0.221 0.000 1.201 285 Y CB -1.475 36.779 38.460 -0.344 0.000 0.999 285 Y HN -0.240 nan 8.280 nan 0.000 0.541 286 F N 0.665 120.510 119.950 -0.174 0.000 2.293 286 F HA -0.031 4.494 4.527 -0.003 0.000 0.297 286 F C 2.144 177.817 175.800 -0.211 0.000 1.089 286 F CA 0.592 58.519 58.000 -0.122 0.000 1.377 286 F CB -0.864 38.054 39.000 -0.137 0.000 1.051 286 F HN 0.016 nan 8.300 nan 0.000 0.511 287 Q N 0.151 119.770 119.800 -0.302 0.000 2.119 287 Q HA -0.204 4.134 4.340 -0.004 0.000 0.201 287 Q C 2.253 178.176 176.000 -0.127 0.000 0.972 287 Q CA 1.442 56.993 55.803 -0.418 0.000 0.847 287 Q CB -0.475 27.518 28.738 -1.242 0.000 0.903 287 Q HN 0.510 nan 8.270 nan 0.000 0.433 288 Q N -0.028 119.739 119.800 -0.054 0.000 2.050 288 Q HA -0.200 4.138 4.340 -0.004 0.000 0.202 288 Q C 1.899 177.979 176.000 0.134 0.000 0.980 288 Q CA 1.576 57.461 55.803 0.137 0.000 0.840 288 Q CB -0.207 28.639 28.738 0.181 0.000 0.898 288 Q HN 0.412 nan 8.270 nan 0.000 0.424 289 A N 0.560 123.448 122.820 0.113 0.000 1.902 289 A HA -0.105 4.213 4.320 -0.004 0.000 0.217 289 A C 2.305 179.926 177.584 0.061 0.000 1.181 289 A CA 1.595 53.696 52.037 0.106 0.000 0.623 289 A CB -1.345 17.747 19.000 0.154 0.000 0.818 289 A HN 0.624 nan 8.150 nan 0.000 0.443 290 G N -0.136 108.700 108.800 0.060 0.000 2.442 290 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.219 290 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.219 290 G C 1.353 176.276 174.900 0.039 0.000 1.141 290 G CA 1.099 46.217 45.100 0.030 0.000 0.763 290 G HN 0.724 nan 8.290 nan 0.000 0.554 291 N N 0.488 119.311 118.700 0.206 0.000 2.520 291 N HA -0.021 4.717 4.740 -0.004 0.000 0.185 291 N C 2.267 177.850 175.510 0.123 0.000 1.068 291 N CA 0.303 53.585 53.050 0.386 0.000 0.911 291 N CB -0.066 38.780 38.487 0.599 0.000 0.961 291 N HN 0.349 nan 8.380 nan 0.000 0.446 292 G N 2.044 110.847 108.800 0.005 0.000 2.432 292 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.219 292 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.219 292 G C 1.510 176.269 174.900 -0.235 0.000 1.135 292 G CA 0.472 45.516 45.100 -0.094 0.000 0.767 292 G HN 0.394 nan 8.290 nan 0.000 0.550 293 I N -2.522 117.839 120.570 -0.348 0.000 2.252 293 I HA -0.021 4.147 4.170 -0.004 0.000 0.245 293 I C 2.268 178.057 176.117 -0.547 0.000 1.102 293 I CA 1.259 62.270 61.300 -0.482 0.000 1.385 293 I CB -0.802 36.836 38.000 -0.603 0.000 1.064 293 I HN 0.034 nan 8.210 nan 0.000 0.414 294 F N 2.417 122.296 119.950 -0.118 0.000 2.206 294 F HA 0.109 4.634 4.527 -0.003 0.000 0.298 294 F C 2.965 178.572 175.800 -0.321 0.000 1.090 294 F CA 1.164 59.034 58.000 -0.217 0.000 1.323 294 F CB -1.156 37.680 39.000 -0.274 0.000 1.028 294 F HN 0.093 nan 8.300 nan 0.000 0.492 295 A N 0.279 122.959 122.820 -0.233 0.000 1.898 295 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 295 A C 2.305 179.793 177.584 -0.161 0.000 1.181 295 A CA 1.369 53.275 52.037 -0.219 0.000 0.620 295 A CB -0.615 18.301 19.000 -0.140 0.000 0.819 295 A HN 0.292 nan 8.150 nan 0.000 0.442 296 R N -0.748 119.615 120.500 -0.229 0.000 2.115 296 R HA -0.067 4.271 4.340 -0.004 0.000 0.226 296 R C 2.450 178.702 176.300 -0.079 0.000 1.100 296 R CA 1.342 57.283 56.100 -0.265 0.000 0.980 296 R CB -0.234 29.697 30.300 -0.614 0.000 0.875 296 R HN 0.655 nan 8.270 nan 0.000 0.445 297 Q N -0.035 119.715 119.800 -0.082 0.000 2.050 297 Q HA -0.115 4.223 4.340 -0.004 0.000 0.202 297 Q C 2.234 178.243 176.000 0.016 0.000 0.980 297 Q CA 1.546 57.343 55.803 -0.010 0.000 0.840 297 Q CB -0.108 28.630 28.738 0.000 0.000 0.898 297 Q HN 0.358 nan 8.270 nan 0.000 0.424 298 A N 0.817 123.631 122.820 -0.010 0.000 1.883 298 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 298 A C 2.028 179.633 177.584 0.035 0.000 1.186 298 A CA 1.242 53.282 52.037 0.005 0.000 0.624 298 A CB -0.707 18.271 19.000 -0.037 0.000 0.822 298 A HN 0.330 nan 8.150 nan 0.000 0.444 299 L N -0.297 120.949 121.223 0.039 0.000 2.017 299 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 299 L C 2.402 179.333 176.870 0.102 0.000 1.073 299 L CA 1.737 56.625 54.840 0.081 0.000 0.745 299 L CB -0.535 41.588 42.059 0.107 0.000 0.894 299 L HN 0.426 nan 8.230 nan 0.000 0.432 300 L N -1.178 120.115 121.223 0.117 0.000 2.083 300 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 300 L C 2.616 179.538 176.870 0.087 0.000 1.083 300 L CA 1.131 56.038 54.840 0.112 0.000 0.752 300 L CB -0.923 41.210 42.059 0.123 0.000 0.899 300 L HN 0.339 nan 8.230 nan 0.000 0.433 301 A N 0.324 123.190 122.820 0.078 0.000 1.858 301 A HA -0.165 4.152 4.320 -0.004 0.000 0.216 301 A C 2.255 179.898 177.584 0.099 0.000 1.190 301 A CA 1.476 53.559 52.037 0.077 0.000 0.617 301 A CB -0.819 18.216 19.000 0.059 0.000 0.827 301 A HN 0.322 nan 8.150 nan 0.000 0.443 302 L N -0.489 120.790 121.223 0.092 0.000 2.042 302 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 302 L C 2.489 179.454 176.870 0.158 0.000 1.076 302 L CA 1.234 56.141 54.840 0.112 0.000 0.749 302 L CB -0.496 41.615 42.059 0.087 0.000 0.893 302 L HN 0.261 nan 8.230 nan 0.000 0.432 303 V N -0.515 119.464 119.914 0.108 0.000 2.488 303 V HA -0.187 3.931 4.120 -0.004 0.000 0.246 303 V C 2.009 178.121 176.094 0.031 0.000 1.046 303 V CA 1.355 63.682 62.300 0.045 0.000 1.053 303 V CB -0.097 31.730 31.823 0.007 0.000 0.679 303 V HN 0.351 nan 8.190 nan 0.000 0.458 304 L N -0.462 120.829 121.223 0.113 0.000 2.554 304 L HA 0.242 4.580 4.340 -0.004 0.000 0.225 304 L C 0.657 177.718 176.870 0.317 0.000 1.104 304 L CA 0.190 55.117 54.840 0.145 0.000 0.866 304 L CB 0.046 42.157 42.059 0.086 0.000 1.047 304 L HN 0.304 nan 8.230 nan 0.000 0.468 305 N N -0.078 118.805 118.700 0.306 0.000 2.443 305 N HA 0.202 4.939 4.740 -0.004 0.000 0.269 305 N C 0.913 176.402 175.510 -0.034 0.000 0.985 305 N CA -0.383 52.765 53.050 0.164 0.000 0.921 305 N CB 1.106 39.640 38.487 0.079 0.000 1.195 305 N HN -0.079 nan 8.380 nan 0.000 0.492 306 R N 1.917 122.126 120.500 -0.486 0.000 2.168 306 R HA -0.165 4.173 4.340 -0.004 0.000 0.242 306 R C -0.340 175.683 176.300 -0.461 0.000 1.123 306 R CA 2.019 57.477 56.100 -1.071 0.000 0.928 306 R CB -0.165 29.700 30.300 -0.725 0.000 0.873 306 R HN 0.729 nan 8.270 nan 0.000 0.434 307 D N -0.716 119.542 120.400 -0.236 0.000 2.384 307 D HA 0.246 4.884 4.640 -0.004 0.000 0.250 307 D C -0.863 175.400 176.300 -0.061 0.000 1.029 307 D CA -0.621 53.305 54.000 -0.123 0.000 0.990 307 D CB 1.324 42.069 40.800 -0.091 0.000 1.175 307 D HN -0.032 nan 8.370 nan 0.000 0.532 308 L N 1.066 122.273 121.223 -0.026 0.000 2.337 308 L HA 0.151 4.489 4.340 -0.004 0.000 0.269 308 L C -0.557 176.312 176.870 -0.002 0.000 1.018 308 L CA -0.651 54.187 54.840 -0.003 0.000 0.876 308 L CB 1.489 43.558 42.059 0.018 0.000 1.236 308 L HN 0.186 nan 8.230 nan 0.000 0.436 309 V N 6.049 125.960 119.914 -0.005 0.000 2.302 309 V HA 0.136 4.254 4.120 -0.004 0.000 0.244 309 V C 0.666 176.764 176.094 0.007 0.000 1.160 309 V CA 0.114 62.413 62.300 -0.002 0.000 1.127 309 V CB -0.791 31.029 31.823 -0.005 0.000 1.253 309 V HN 0.506 nan 8.190 nan 0.000 0.496 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.849 54.840 0.016 0.000 0.813 310 L CB 0.000 42.071 42.059 0.020 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502