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 2qgf_1_C 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.109 0.000 0.831 2 N N 2.067 120.765 118.700 -0.003 0.000 2.467 2 N HA 0.479 5.219 4.740 -0.000 0.000 0.262 2 N C -1.163 174.398 175.510 0.085 0.000 1.234 2 N CA -0.759 52.316 53.050 0.043 0.000 0.952 2 N CB 0.605 39.122 38.487 0.050 0.000 1.158 2 N HN 0.265 nan 8.380 nan 0.000 0.463 3 P HA -0.142 nan 4.420 nan 0.000 0.221 3 P C 0.685 178.027 177.300 0.069 0.000 1.145 3 P CA 1.234 64.372 63.100 0.063 0.000 0.795 3 P CB 0.204 31.931 31.700 0.045 0.000 0.775 4 L N -2.417 118.854 121.223 0.081 0.000 2.607 4 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 4 L C 1.090 178.000 176.870 0.065 0.000 1.123 4 L CA -0.703 54.173 54.840 0.061 0.000 0.890 4 L CB -0.557 41.537 42.059 0.059 0.000 1.103 4 L HN -0.084 nan 8.230 nan 0.000 0.468 5 Y N 2.315 122.608 120.300 -0.011 0.000 2.721 5 Y HA -0.129 4.421 4.550 -0.000 0.000 0.329 5 Y C 0.925 176.801 175.900 -0.041 0.000 1.211 5 Y CA -0.003 58.087 58.100 -0.018 0.000 1.512 5 Y CB 0.375 38.828 38.460 -0.012 0.000 1.249 5 Y HN 0.199 nan 8.280 nan 0.000 0.549 6 Q N 2.103 121.427 119.800 -0.793 0.000 2.450 6 Q HA -0.275 4.065 4.340 -0.000 0.000 0.255 6 Q C -0.711 175.033 176.000 -0.427 0.000 1.003 6 Q CA 1.150 56.548 55.803 -0.675 0.000 1.097 6 Q CB -1.103 27.138 28.738 -0.830 0.000 1.544 6 Q HN 0.655 nan 8.270 nan 0.000 0.531 7 K N 0.730 120.954 120.400 -0.294 0.000 2.098 7 K HA 0.343 4.663 4.320 -0.000 0.000 0.258 7 K C 0.171 176.606 176.600 -0.275 0.000 0.973 7 K CA -0.621 55.509 56.287 -0.262 0.000 0.898 7 K CB 0.809 33.250 32.500 -0.099 0.000 1.057 7 K HN 0.129 nan 8.250 nan 0.000 0.447 8 H N 1.852 120.904 119.070 -0.031 0.000 2.582 8 H HA 0.216 4.772 4.556 -0.000 0.000 0.345 8 H C 0.050 175.381 175.328 0.006 0.000 1.104 8 H CA -0.179 55.858 56.048 -0.018 0.000 1.390 8 H CB 0.935 30.683 29.762 -0.024 0.000 1.461 8 H HN 0.204 nan 8.280 nan 0.000 0.551 9 I N 5.054 125.706 120.570 0.137 0.000 2.412 9 I HA 0.006 4.176 4.170 -0.000 0.000 0.279 9 I C 0.889 177.071 176.117 0.108 0.000 1.063 9 I CA -0.117 61.250 61.300 0.112 0.000 1.193 9 I CB 0.385 38.456 38.000 0.119 0.000 1.370 9 I HN 0.492 nan 8.210 nan 0.000 0.479 10 I N 2.068 122.692 120.570 0.090 0.000 2.899 10 I HA 0.118 4.287 4.170 -0.000 0.000 0.257 10 I C 1.117 177.274 176.117 0.066 0.000 1.115 10 I CA 0.822 62.158 61.300 0.060 0.000 1.451 10 I CB -0.057 37.959 38.000 0.027 0.000 1.251 10 I HN 0.448 nan 8.210 nan 0.000 0.456 11 S N -0.365 115.374 115.700 0.065 0.000 2.599 11 S HA 0.445 4.915 4.470 -0.000 0.000 0.287 11 S C 0.392 175.037 174.600 0.075 0.000 1.105 11 S CA -0.512 57.729 58.200 0.068 0.000 0.899 11 S CB 1.929 65.156 63.200 0.046 0.000 1.100 11 S HN 0.065 nan 8.310 nan 0.000 0.482 12 I N 3.383 124.002 120.570 0.083 0.000 2.546 12 I HA 0.052 4.222 4.170 -0.000 0.000 0.255 12 I C 1.897 178.056 176.117 0.070 0.000 1.163 12 I CA 1.245 62.596 61.300 0.085 0.000 1.457 12 I CB -0.392 37.663 38.000 0.093 0.000 1.092 12 I HN 0.758 nan 8.210 nan 0.000 0.434 13 N N 0.270 119.005 118.700 0.058 0.000 2.520 13 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 13 N C 0.602 176.133 175.510 0.035 0.000 1.068 13 N CA 0.779 53.854 53.050 0.042 0.000 0.911 13 N CB 0.051 38.557 38.487 0.032 0.000 0.961 13 N HN 0.373 nan 8.380 nan 0.000 0.446 14 D N 0.263 120.688 120.400 0.042 0.000 2.333 14 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 14 D C 0.384 176.708 176.300 0.040 0.000 0.984 14 D CA 0.367 54.389 54.000 0.037 0.000 0.873 14 D CB 0.473 41.299 40.800 0.043 0.000 0.935 14 D HN 0.172 nan 8.370 nan 0.000 0.521 15 L N 0.320 121.572 121.223 0.049 0.000 2.344 15 L HA 0.360 4.699 4.340 -0.000 0.000 0.272 15 L C 0.877 177.770 176.870 0.037 0.000 1.035 15 L CA -0.682 54.188 54.840 0.050 0.000 0.807 15 L CB 1.682 43.782 42.059 0.069 0.000 1.237 15 L HN -0.165 nan 8.230 nan 0.000 0.442 16 S N 0.569 116.285 115.700 0.026 0.000 2.758 16 S HA 0.406 4.876 4.470 -0.000 0.000 0.292 16 S C 0.893 175.480 174.600 -0.021 0.000 1.131 16 S CA -0.717 57.479 58.200 -0.006 0.000 0.997 16 S CB 1.508 64.700 63.200 -0.013 0.000 1.111 16 S HN 0.679 nan 8.310 nan 0.000 0.552 17 R N 0.281 120.716 120.500 -0.108 0.000 2.091 17 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 17 R C 1.038 177.315 176.300 -0.040 0.000 1.136 17 R CA 2.299 58.268 56.100 -0.217 0.000 0.959 17 R CB -0.749 29.335 30.300 -0.360 0.000 0.856 17 R HN 0.745 nan 8.270 nan 0.000 0.437 18 D N 0.532 120.921 120.400 -0.018 0.000 2.084 18 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 18 D C 1.549 177.884 176.300 0.058 0.000 0.990 18 D CA 1.227 55.244 54.000 0.027 0.000 0.826 18 D CB -0.580 40.230 40.800 0.016 0.000 0.971 18 D HN 0.227 nan 8.370 nan 0.000 0.453 19 D N 0.508 120.938 120.400 0.051 0.000 2.133 19 D HA -0.142 4.498 4.640 -0.000 0.000 0.192 19 D C 2.369 178.726 176.300 0.094 0.000 1.001 19 D CA 0.587 54.626 54.000 0.065 0.000 0.844 19 D CB -0.403 40.431 40.800 0.057 0.000 0.944 19 D HN 0.228 nan 8.370 nan 0.000 0.447 20 L N 0.497 121.795 121.223 0.125 0.000 2.046 20 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 20 L C 2.027 179.015 176.870 0.197 0.000 1.077 20 L CA 1.185 56.136 54.840 0.186 0.000 0.747 20 L CB -0.493 41.746 42.059 0.299 0.000 0.896 20 L HN 0.068 nan 8.230 nan 0.000 0.432 21 N N -0.244 118.576 118.700 0.200 0.000 2.270 21 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 21 N C 1.782 177.367 175.510 0.125 0.000 1.016 21 N CA 0.510 53.668 53.050 0.180 0.000 0.870 21 N CB -0.005 38.586 38.487 0.172 0.000 0.979 21 N HN 0.144 nan 8.380 nan 0.000 0.431 22 L N 0.988 122.271 121.223 0.100 0.000 2.056 22 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 22 L C 1.891 178.802 176.870 0.070 0.000 1.078 22 L CA 1.336 56.221 54.840 0.076 0.000 0.749 22 L CB -0.413 41.684 42.059 0.064 0.000 0.901 22 L HN -0.070 nan 8.230 nan 0.000 0.433 23 V N -0.161 119.798 119.914 0.074 0.000 2.358 23 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 23 V C 2.510 178.622 176.094 0.030 0.000 1.047 23 V CA 1.999 64.329 62.300 0.050 0.000 1.035 23 V CB -0.542 31.316 31.823 0.058 0.000 0.658 23 V HN 0.452 nan 8.190 nan 0.000 0.452 24 L N 0.001 121.278 121.223 0.090 0.000 2.217 24 L HA -0.045 4.294 4.340 -0.000 0.000 0.211 24 L C 2.641 179.611 176.870 0.167 0.000 1.107 24 L CA 1.205 56.139 54.840 0.156 0.000 0.783 24 L CB -0.798 41.430 42.059 0.282 0.000 0.919 24 L HN 0.339 nan 8.230 nan 0.000 0.442 25 A N -0.059 122.832 122.820 0.119 0.000 1.929 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 25 A C 2.373 179.995 177.584 0.063 0.000 1.176 25 A CA 1.989 54.087 52.037 0.102 0.000 0.628 25 A CB -0.724 18.324 19.000 0.080 0.000 0.816 25 A HN 0.334 nan 8.150 nan 0.000 0.444 26 T N 0.327 114.900 114.554 0.033 0.000 2.821 26 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 26 T C 2.202 176.882 174.700 -0.033 0.000 1.046 26 T CA 1.306 63.411 62.100 0.008 0.000 1.139 26 T CB -0.362 68.513 68.868 0.011 0.000 0.871 26 T HN 0.560 nan 8.240 nan 0.000 0.454 27 A N 1.597 124.348 122.820 -0.116 0.000 1.902 27 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 27 A C 2.656 180.107 177.584 -0.221 0.000 1.181 27 A CA 1.799 53.659 52.037 -0.295 0.000 0.623 27 A CB -1.117 17.404 19.000 -0.799 0.000 0.818 27 A HN 0.500 nan 8.150 nan 0.000 0.443 28 A N -0.114 122.706 122.820 0.001 0.000 1.902 28 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 28 A C 2.115 179.713 177.584 0.024 0.000 1.181 28 A CA 1.817 53.964 52.037 0.183 0.000 0.623 28 A CB -0.417 18.742 19.000 0.265 0.000 0.818 28 A HN 0.561 nan 8.150 nan 0.000 0.443 29 K N -0.456 119.950 120.400 0.010 0.000 2.097 29 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 29 K C 1.755 178.338 176.600 -0.028 0.000 1.050 29 K CA 1.134 57.418 56.287 -0.005 0.000 0.938 29 K CB -0.319 32.186 32.500 0.009 0.000 0.718 29 K HN 0.445 nan 8.250 nan 0.000 0.442 30 L N 1.081 122.286 121.223 -0.030 0.000 2.217 30 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 30 L C 2.508 179.329 176.870 -0.081 0.000 1.107 30 L CA 0.965 55.802 54.840 -0.004 0.000 0.783 30 L CB -0.195 41.901 42.059 0.061 0.000 0.919 30 L HN 0.151 nan 8.230 nan 0.000 0.442 31 K N 0.340 120.564 120.400 -0.294 0.000 2.167 31 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 31 K C 2.061 178.455 176.600 -0.342 0.000 1.052 31 K CA 1.005 56.843 56.287 -0.748 0.000 0.956 31 K CB 0.094 31.998 32.500 -0.993 0.000 0.735 31 K HN 0.220 nan 8.250 nan 0.000 0.451 32 A N 0.794 123.512 122.820 -0.170 0.000 1.878 32 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 32 A C 0.879 178.435 177.584 -0.047 0.000 1.192 32 A CA 0.889 52.875 52.037 -0.084 0.000 0.619 32 A CB -0.109 18.863 19.000 -0.046 0.000 0.837 32 A HN 0.396 nan 8.150 nan 0.000 0.446 33 N N 0.496 119.177 118.700 -0.032 0.000 2.617 33 N HA 0.242 4.982 4.740 -0.000 0.000 0.263 33 N C -3.285 172.231 175.510 0.011 0.000 1.074 33 N CA -1.384 51.663 53.050 -0.006 0.000 0.841 33 N CB 1.773 40.259 38.487 -0.001 0.000 1.221 33 N HN 0.083 nan 8.380 nan 0.000 0.529 34 P HA 0.077 nan 4.420 nan 0.000 0.271 34 P C -1.022 176.305 177.300 0.044 0.000 1.218 34 P CA -0.042 63.092 63.100 0.057 0.000 0.780 34 P CB 0.968 32.716 31.700 0.080 0.000 0.901 35 Q N 2.841 122.670 119.800 0.048 0.000 2.788 35 Q HA 0.199 4.538 4.340 -0.000 0.000 0.261 35 Q C -1.716 174.306 176.000 0.036 0.000 1.029 35 Q CA -1.591 54.232 55.803 0.034 0.000 0.848 35 Q CB 1.349 30.105 28.738 0.030 0.000 1.185 35 Q HN 0.440 nan 8.270 nan 0.000 0.482 36 P HA -0.108 nan 4.420 nan 0.000 0.234 36 P C -0.050 177.264 177.300 0.023 0.000 1.162 36 P CA 1.009 64.130 63.100 0.036 0.000 0.759 36 P CB 0.506 32.227 31.700 0.035 0.000 0.813 37 E N -1.663 118.541 120.200 0.008 0.000 2.945 37 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 37 E C 1.013 177.595 176.600 -0.030 0.000 0.965 37 E CA -0.290 56.100 56.400 -0.017 0.000 1.270 37 E CB 0.023 29.707 29.700 -0.028 0.000 1.045 37 E HN -0.039 nan 8.360 nan 0.000 0.474 38 L N 0.463 121.682 121.223 -0.007 0.000 2.056 38 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 38 L C 1.226 178.092 176.870 -0.007 0.000 1.078 38 L CA 1.929 56.767 54.840 -0.003 0.000 0.749 38 L CB 0.037 42.105 42.059 0.016 0.000 0.901 38 L HN 0.217 nan 8.230 nan 0.000 0.433 39 L N 0.617 121.839 121.223 -0.001 0.000 2.848 39 L HA 0.128 4.468 4.340 -0.000 0.000 0.240 39 L C 0.564 177.427 176.870 -0.011 0.000 1.232 39 L CA -0.329 54.515 54.840 0.006 0.000 1.031 39 L CB -0.575 41.497 42.059 0.022 0.000 1.338 39 L HN 0.259 nan 8.230 nan 0.000 0.509 40 K N -0.656 119.702 120.400 -0.069 0.000 2.355 40 K HA 0.081 4.401 4.320 -0.000 0.000 0.270 40 K C 0.063 176.606 176.600 -0.095 0.000 1.003 40 K CA -0.011 56.207 56.287 -0.115 0.000 0.957 40 K CB 0.489 32.850 32.500 -0.231 0.000 0.939 40 K HN 0.271 nan 8.250 nan 0.000 0.482 41 H N -1.760 117.326 119.070 0.027 0.000 3.863 41 H HA -0.110 4.445 4.556 -0.000 0.000 0.160 41 H C -0.590 174.753 175.328 0.026 0.000 0.870 41 H CA 0.854 56.918 56.048 0.026 0.000 1.247 41 H CB -0.602 29.176 29.762 0.026 0.000 0.921 41 H HN 0.538 nan 8.280 nan 0.000 0.421 42 K N 1.962 122.439 120.400 0.129 0.000 2.205 42 K HA 0.493 4.813 4.320 -0.000 0.000 0.279 42 K C 0.000 176.635 176.600 0.057 0.000 1.027 42 K CA -0.341 55.995 56.287 0.081 0.000 0.932 42 K CB 2.206 34.739 32.500 0.056 0.000 1.032 42 K HN -0.035 nan 8.250 nan 0.000 0.466 43 V N 4.918 124.864 119.914 0.052 0.000 2.459 43 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 43 V C 0.156 176.269 176.094 0.032 0.000 1.029 43 V CA -0.807 61.517 62.300 0.039 0.000 0.874 43 V CB 1.423 33.278 31.823 0.053 0.000 0.985 43 V HN 0.574 nan 8.190 nan 0.000 0.438 44 I N 3.245 123.820 120.570 0.007 0.000 2.608 44 I HA 0.730 4.899 4.170 -0.000 0.000 0.295 44 I C 0.103 176.214 176.117 -0.011 0.000 1.049 44 I CA -0.824 60.474 61.300 -0.004 0.000 1.063 44 I CB 2.165 40.152 38.000 -0.022 0.000 1.248 44 I HN 0.653 nan 8.210 nan 0.000 0.424 45 A N 3.600 126.410 122.820 -0.017 0.000 2.260 45 A HA 0.502 4.822 4.320 -0.000 0.000 0.314 45 A C -0.126 177.396 177.584 -0.103 0.000 1.257 45 A CA -0.350 51.667 52.037 -0.034 0.000 0.871 45 A CB 0.952 19.952 19.000 -0.000 0.000 1.166 45 A HN 0.618 nan 8.150 nan 0.000 0.522 46 S N 2.225 117.861 115.700 -0.108 0.000 2.464 46 S HA 0.328 4.798 4.470 -0.000 0.000 0.313 46 S C -0.462 173.993 174.600 -0.242 0.000 1.078 46 S CA -0.451 57.704 58.200 -0.075 0.000 1.096 46 S CB -0.753 62.451 63.200 0.007 0.000 1.032 46 S HN 0.691 nan 8.310 nan 0.000 0.498 47 C N 6.649 125.686 119.300 -0.438 0.000 2.146 47 C HA 0.450 4.910 4.460 -0.000 0.000 0.338 47 C C -0.295 174.197 174.990 -0.830 0.000 1.074 47 C CA -0.830 57.574 59.018 -1.023 0.000 1.527 47 C CB -1.948 25.346 27.740 -0.744 0.000 1.915 47 C HN 0.818 nan 8.230 nan 0.000 0.453 48 F N 2.979 122.467 119.950 -0.770 0.000 2.384 48 F HA 0.329 4.856 4.527 -0.000 0.000 0.359 48 F C 0.916 176.662 175.800 -0.090 0.000 1.143 48 F CA -0.886 56.952 58.000 -0.270 0.000 1.216 48 F CB -0.040 38.869 39.000 -0.153 0.000 1.512 48 F HN 0.541 nan 8.300 nan 0.000 0.573 49 F N 0.200 120.193 119.950 0.072 0.000 2.365 49 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 49 F C 1.286 177.107 175.800 0.034 0.000 1.090 49 F CA 0.628 58.717 58.000 0.149 0.000 1.408 49 F CB -0.021 38.994 39.000 0.026 0.000 1.060 49 F HN 0.270 nan 8.300 nan 0.000 0.534 50 E N 0.824 121.150 120.200 0.210 0.000 2.191 50 E HA 0.557 4.907 4.350 -0.000 0.000 0.263 50 E C -0.779 175.961 176.600 0.234 0.000 0.881 50 E CA -0.882 55.603 56.400 0.141 0.000 0.757 50 E CB 1.356 31.099 29.700 0.072 0.000 1.147 50 E HN 0.040 nan 8.360 nan 0.000 0.414 51 A N 3.393 126.332 122.820 0.199 0.000 2.477 51 A HA 0.334 4.654 4.320 -0.000 0.000 0.246 51 A C 0.054 177.757 177.584 0.199 0.000 1.078 51 A CA 0.199 52.356 52.037 0.200 0.000 0.770 51 A CB 0.641 19.705 19.000 0.107 0.000 1.011 51 A HN 0.452 nan 8.150 nan 0.000 0.494 52 S N 1.696 117.507 115.700 0.185 0.000 2.548 52 S HA 0.264 4.734 4.470 -0.000 0.000 0.168 52 S C 0.832 175.422 174.600 -0.018 0.000 1.068 52 S CA 0.077 58.366 58.200 0.148 0.000 1.129 52 S CB -0.122 63.258 63.200 0.300 0.000 1.435 52 S HN 0.751 nan 8.310 nan 0.000 0.410 53 T N 3.509 118.040 114.554 -0.039 0.000 2.635 53 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 53 T C 1.889 176.555 174.700 -0.057 0.000 1.040 53 T CA 1.831 63.881 62.100 -0.084 0.000 1.156 53 T CB -0.274 68.571 68.868 -0.038 0.000 0.863 53 T HN 0.662 nan 8.240 nan 0.000 0.430 54 R N 0.363 120.871 120.500 0.013 0.000 2.080 54 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 54 R C 2.484 178.823 176.300 0.065 0.000 1.137 54 R CA 1.969 58.095 56.100 0.043 0.000 0.943 54 R CB -0.628 29.720 30.300 0.080 0.000 0.846 54 R HN 0.322 nan 8.270 nan 0.000 0.431 55 T N 0.417 115.051 114.554 0.133 0.000 2.788 55 T HA -0.142 4.207 4.350 -0.000 0.000 0.268 55 T C 1.757 176.583 174.700 0.210 0.000 1.044 55 T CA 1.508 63.760 62.100 0.253 0.000 1.139 55 T CB -0.221 68.912 68.868 0.442 0.000 0.867 55 T HN 0.340 nan 8.240 nan 0.000 0.454 56 R N 0.545 120.938 120.500 -0.178 0.000 2.066 56 R HA 0.064 4.403 4.340 -0.000 0.000 0.232 56 R C 2.411 178.624 176.300 -0.144 0.000 1.131 56 R CA 0.935 56.724 56.100 -0.518 0.000 0.955 56 R CB -0.407 29.203 30.300 -1.151 0.000 0.851 56 R HN 0.311 nan 8.270 nan 0.000 0.432 57 L N 0.298 121.455 121.223 -0.111 0.000 2.043 57 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 57 L C 2.644 179.521 176.870 0.011 0.000 1.075 57 L CA 1.878 56.694 54.840 -0.041 0.000 0.752 57 L CB -0.628 41.408 42.059 -0.039 0.000 0.891 57 L HN 0.374 nan 8.230 nan 0.000 0.432 58 S N -0.506 115.207 115.700 0.021 0.000 2.355 58 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 58 S C 1.986 176.600 174.600 0.023 0.000 1.031 58 S CA 1.074 59.271 58.200 -0.005 0.000 0.993 58 S CB -0.334 62.848 63.200 -0.030 0.000 0.859 58 S HN 0.316 nan 8.310 nan 0.000 0.453 59 F N 1.768 121.740 119.950 0.036 0.000 2.095 59 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 59 F C 2.602 178.420 175.800 0.030 0.000 1.104 59 F CA 1.859 59.896 58.000 0.062 0.000 1.232 59 F CB -0.121 38.968 39.000 0.150 0.000 0.987 59 F HN 0.339 nan 8.300 nan 0.000 0.475 60 E N -1.034 119.310 120.200 0.239 0.000 2.150 60 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 60 E C 2.017 178.733 176.600 0.193 0.000 0.985 60 E CA 1.544 58.038 56.400 0.157 0.000 0.814 60 E CB -0.267 29.508 29.700 0.124 0.000 0.752 60 E HN 0.365 nan 8.360 nan 0.000 0.466 61 T N 0.687 115.321 114.554 0.133 0.000 2.737 61 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 61 T C 2.164 176.911 174.700 0.078 0.000 1.038 61 T CA 1.214 63.377 62.100 0.104 0.000 1.144 61 T CB -0.158 68.717 68.868 0.011 0.000 0.866 61 T HN 0.047 nan 8.240 nan 0.000 0.434 62 S N 1.517 117.235 115.700 0.030 0.000 2.374 62 S HA -0.117 4.352 4.470 -0.000 0.000 0.227 62 S C 2.109 176.740 174.600 0.051 0.000 1.037 62 S CA 1.405 59.609 58.200 0.006 0.000 1.024 62 S CB -0.430 62.757 63.200 -0.022 0.000 0.861 62 S HN 0.436 nan 8.310 nan 0.000 0.456 63 M N 0.343 119.980 119.600 0.062 0.000 2.117 63 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 63 M C 2.025 178.289 176.300 -0.060 0.000 1.065 63 M CA 1.297 56.588 55.300 -0.016 0.000 1.114 63 M CB -0.529 32.015 32.600 -0.093 0.000 1.361 63 M HN 0.320 nan 8.290 nan 0.000 0.408 64 H N -0.147 118.946 119.070 0.039 0.000 2.462 64 H HA 0.059 4.615 4.556 -0.000 0.000 0.292 64 H C 1.969 177.310 175.328 0.022 0.000 1.049 64 H CA 0.991 57.055 56.048 0.026 0.000 1.334 64 H CB -0.028 29.744 29.762 0.017 0.000 1.404 64 H HN 0.263 nan 8.280 nan 0.000 0.544 65 R N 0.558 121.137 120.500 0.131 0.000 2.280 65 R HA 0.039 4.379 4.340 -0.000 0.000 0.207 65 R C 1.599 177.942 176.300 0.072 0.000 1.043 65 R CA 0.260 56.412 56.100 0.086 0.000 1.006 65 R CB 0.053 30.389 30.300 0.059 0.000 0.885 65 R HN 0.328 nan 8.270 nan 0.000 0.467 66 L N -1.070 120.190 121.223 0.061 0.000 2.693 66 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 66 L C 1.002 177.891 176.870 0.033 0.000 1.127 66 L CA 0.341 55.208 54.840 0.045 0.000 0.914 66 L CB 0.561 42.645 42.059 0.041 0.000 1.193 66 L HN 0.306 nan 8.230 nan 0.000 0.502 67 G N 0.259 109.086 108.800 0.046 0.000 2.175 67 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.244 67 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.244 67 G C 0.403 175.319 174.900 0.027 0.000 0.982 67 G CA 0.031 45.155 45.100 0.040 0.000 0.641 67 G HN 0.451 nan 8.290 nan 0.000 0.527 68 A N -0.049 122.768 122.820 -0.005 0.000 2.332 68 A HA 0.806 5.125 4.320 -0.000 0.000 0.258 68 A C 0.777 178.312 177.584 -0.082 0.000 1.087 68 A CA 0.852 52.872 52.037 -0.029 0.000 0.802 68 A CB 0.697 19.673 19.000 -0.040 0.000 1.042 68 A HN 0.950 nan 8.150 nan 0.000 0.489 69 S N -1.016 114.659 115.700 -0.042 0.000 2.654 69 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 69 S C -0.538 174.008 174.600 -0.091 0.000 1.180 69 S CA -0.457 57.720 58.200 -0.037 0.000 1.021 69 S CB 1.350 64.570 63.200 0.033 0.000 1.018 69 S HN 0.612 nan 8.310 nan 0.000 0.532 70 V N 2.608 122.477 119.914 -0.075 0.000 2.638 70 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 70 V C -0.536 175.569 176.094 0.018 0.000 1.052 70 V CA -0.719 61.547 62.300 -0.056 0.000 0.885 70 V CB 1.611 33.370 31.823 -0.105 0.000 0.999 70 V HN 0.749 nan 8.190 nan 0.000 0.424 71 V N 1.410 121.337 119.914 0.022 0.000 2.914 71 V HA 1.158 5.277 4.120 -0.000 0.000 0.314 71 V C 0.060 176.173 176.094 0.032 0.000 1.084 71 V CA 0.105 62.434 62.300 0.047 0.000 0.963 71 V CB 1.468 33.333 31.823 0.070 0.000 1.025 71 V HN 1.344 nan 8.190 nan 0.000 0.432 72 G N 1.840 110.670 108.800 0.050 0.000 2.325 72 G HA2 0.716 4.676 3.960 -0.000 0.000 0.295 72 G HA3 0.716 4.676 3.960 -0.000 0.000 0.295 72 G C -1.604 173.344 174.900 0.080 0.000 1.274 72 G CA 0.009 45.088 45.100 -0.036 0.000 0.857 72 G HN 2.124 nan 8.290 nan 0.000 0.499 73 F N -1.640 118.301 119.950 -0.015 0.000 2.703 73 F HA 0.870 5.396 4.527 -0.000 0.000 0.308 73 F C -0.691 175.104 175.800 -0.007 0.000 1.126 73 F CA -1.218 56.761 58.000 -0.034 0.000 0.959 73 F CB 1.570 40.524 39.000 -0.076 0.000 1.297 73 F HN 0.657 nan 8.300 nan 0.000 0.441 74 S N 1.449 117.292 115.700 0.238 0.000 2.482 74 S HA 0.572 5.042 4.470 -0.000 0.000 0.303 74 S C -0.992 173.751 174.600 0.238 0.000 1.091 74 S CA -0.028 58.281 58.200 0.180 0.000 1.057 74 S CB 0.895 64.126 63.200 0.052 0.000 1.031 74 S HN 1.064 nan 8.310 nan 0.000 0.485 75 D N 1.296 121.839 120.400 0.238 0.000 10.615 75 D HA -0.174 4.466 4.640 -0.000 0.000 0.361 75 D C -1.269 175.123 176.300 0.153 0.000 3.007 75 D CA 1.286 55.396 54.000 0.183 0.000 2.426 75 D CB -0.016 40.851 40.800 0.112 0.000 1.099 75 D HN 0.465 nan 8.370 nan 0.000 1.009 76 S N -0.106 115.654 115.700 0.100 0.000 2.584 76 S HA 0.782 5.251 4.470 -0.000 0.000 0.280 76 S C -0.830 173.790 174.600 0.033 0.000 1.162 76 S CA -0.015 58.209 58.200 0.040 0.000 0.951 76 S CB 1.527 64.757 63.200 0.050 0.000 1.108 76 S HN 1.005 nan 8.310 nan 0.000 0.464 77 A N 2.660 125.486 122.820 0.010 0.000 3.287 77 A HA 0.848 5.168 4.320 -0.000 0.000 0.299 77 A C -0.539 177.044 177.584 -0.002 0.000 1.086 77 A CA -0.223 51.818 52.037 0.006 0.000 0.586 77 A CB 0.396 19.403 19.000 0.012 0.000 1.539 77 A HN 0.629 nan 8.150 nan 0.000 0.694 78 N N -3.437 115.262 118.700 -0.001 0.000 2.448 78 N HA 0.154 4.894 4.740 -0.000 0.000 0.203 78 N C 0.820 176.329 175.510 -0.002 0.000 1.794 78 N CA 1.121 54.169 53.050 -0.004 0.000 1.445 78 N CB 0.075 38.559 38.487 -0.006 0.000 1.055 78 N HN 0.803 nan 8.380 nan 0.000 0.859 79 T N -1.986 112.566 114.554 -0.004 0.000 3.388 79 T HA 0.364 4.714 4.350 -0.000 0.000 0.254 79 T C 0.821 175.518 174.700 -0.004 0.000 1.002 79 T CA 0.190 62.288 62.100 -0.003 0.000 1.164 79 T CB 0.270 69.136 68.868 -0.004 0.000 1.184 79 T HN 0.179 nan 8.240 nan 0.000 0.399 80 S N 0.360 116.056 115.700 -0.006 0.000 2.855 80 S HA 0.611 5.081 4.470 -0.000 0.000 0.249 80 S C 0.168 174.762 174.600 -0.009 0.000 1.033 80 S CA -0.437 57.758 58.200 -0.008 0.000 1.038 80 S CB 0.245 63.441 63.200 -0.007 0.000 0.960 80 S HN 0.325 nan 8.310 nan 0.000 0.548 81 L N -1.081 120.137 121.223 -0.008 0.000 3.829 81 L HA 0.628 4.968 4.340 -0.000 0.000 0.208 81 L C 1.122 177.987 176.870 -0.009 0.000 1.242 81 L CA 0.063 54.897 54.840 -0.010 0.000 1.266 81 L CB -0.021 42.032 42.059 -0.009 0.000 1.786 81 L HN 0.396 nan 8.230 nan 0.000 0.713 82 G N -0.408 108.387 108.800 -0.008 0.000 2.168 82 G HA2 0.115 4.075 3.960 -0.000 0.000 0.066 82 G HA3 0.115 4.075 3.960 -0.000 0.000 0.066 82 G C -0.778 174.116 174.900 -0.009 0.000 0.769 82 G CA 0.066 45.161 45.100 -0.007 0.000 1.176 82 G HN 0.213 nan 8.290 nan 0.000 0.423 83 K N -1.054 119.340 120.400 -0.010 0.000 2.328 83 K HA 0.655 4.975 4.320 -0.000 0.000 0.305 83 K C 0.959 177.551 176.600 -0.013 0.000 0.963 83 K CA -0.510 55.770 56.287 -0.013 0.000 0.930 83 K CB 0.478 32.968 32.500 -0.017 0.000 3.478 83 K HN 0.178 nan 8.250 nan 0.000 1.191 84 K N -0.301 120.091 120.400 -0.014 0.000 3.038 84 K HA 0.394 4.714 4.320 -0.000 0.000 0.232 84 K C -0.218 176.373 176.600 -0.016 0.000 1.124 84 K CA 0.455 56.733 56.287 -0.014 0.000 1.232 84 K CB 0.433 32.924 32.500 -0.015 0.000 1.767 84 K HN 0.578 nan 8.250 nan 0.000 0.463 85 G N -0.277 108.513 108.800 -0.017 0.000 2.698 85 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 85 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 85 G C -1.783 173.104 174.900 -0.023 0.000 1.437 85 G CA -0.218 44.870 45.100 -0.020 0.000 0.852 85 G HN 0.201 nan 8.290 nan 0.000 0.499 86 E N -0.265 119.918 120.200 -0.029 0.000 4.441 86 E HA 0.265 4.615 4.350 -0.000 0.000 0.383 86 E C -0.125 176.447 176.600 -0.047 0.000 1.081 86 E CA -0.153 56.226 56.400 -0.035 0.000 0.818 86 E CB -0.488 29.199 29.700 -0.022 0.000 1.187 86 E HN 0.983 nan 8.360 nan 0.000 0.574 87 T N 1.485 115.990 114.554 -0.082 0.000 2.802 87 T HA 0.170 4.520 4.350 -0.000 0.000 0.305 87 T C 1.217 175.835 174.700 -0.138 0.000 1.053 87 T CA -0.169 61.857 62.100 -0.123 0.000 1.058 87 T CB 0.827 69.585 68.868 -0.184 0.000 0.988 87 T HN 0.547 nan 8.240 nan 0.000 0.539 88 L N 1.938 123.055 121.223 -0.176 0.000 2.093 88 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 88 L C 2.730 179.444 176.870 -0.261 0.000 1.085 88 L CA 2.185 56.907 54.840 -0.196 0.000 0.755 88 L CB -1.576 40.297 42.059 -0.310 0.000 0.904 88 L HN 0.953 nan 8.230 nan 0.000 0.435 89 A N -0.458 122.088 122.820 -0.456 0.000 1.859 89 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 89 A C 2.039 179.348 177.584 -0.458 0.000 1.198 89 A CA 2.166 53.693 52.037 -0.851 0.000 0.629 89 A CB -1.015 17.142 19.000 -1.404 0.000 0.830 89 A HN 0.522 nan 8.150 nan 0.000 0.446 90 D N -0.787 119.442 120.400 -0.284 0.000 2.117 90 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 90 D C 2.056 178.312 176.300 -0.073 0.000 0.987 90 D CA 1.787 55.706 54.000 -0.135 0.000 0.829 90 D CB -0.795 39.949 40.800 -0.093 0.000 0.961 90 D HN 0.423 nan 8.370 nan 0.000 0.460 91 T N 1.229 115.752 114.554 -0.052 0.000 2.720 91 T HA -0.117 4.232 4.350 -0.000 0.000 0.268 91 T C 1.893 176.607 174.700 0.023 0.000 1.037 91 T CA 0.586 62.699 62.100 0.021 0.000 1.144 91 T CB 0.023 68.961 68.868 0.116 0.000 0.864 91 T HN 0.101 nan 8.240 nan 0.000 0.444 92 I N 1.216 121.792 120.570 0.010 0.000 2.406 92 I HA -0.019 4.150 4.170 -0.000 0.000 0.249 92 I C 2.548 178.674 176.117 0.015 0.000 1.122 92 I CA 0.941 62.260 61.300 0.032 0.000 1.431 92 I CB -1.312 36.718 38.000 0.051 0.000 1.087 92 I HN 0.169 nan 8.210 nan 0.000 0.424 93 S N 0.700 116.415 115.700 0.025 0.000 2.399 93 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 93 S C 2.207 176.781 174.600 -0.042 0.000 1.022 93 S CA 0.978 59.203 58.200 0.040 0.000 0.983 93 S CB -0.165 63.077 63.200 0.069 0.000 0.803 93 S HN 0.233 nan 8.310 nan 0.000 0.480 94 V N 1.851 121.711 119.914 -0.091 0.000 2.273 94 V HA -0.041 4.078 4.120 -0.000 0.000 0.242 94 V C 2.056 177.862 176.094 -0.479 0.000 1.035 94 V CA 1.268 63.454 62.300 -0.191 0.000 1.013 94 V CB -0.550 31.200 31.823 -0.122 0.000 0.652 94 V HN 0.422 nan 8.190 nan 0.000 0.452 95 I N 0.227 120.534 120.570 -0.439 0.000 2.248 95 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 95 I C 2.499 178.377 176.117 -0.399 0.000 1.107 95 I CA 1.513 62.468 61.300 -0.576 0.000 1.373 95 I CB -0.444 37.460 38.000 -0.160 0.000 1.055 95 I HN 0.248 nan 8.210 nan 0.000 0.418 96 S N 0.034 115.616 115.700 -0.197 0.000 2.465 96 S HA -0.166 4.304 4.470 -0.000 0.000 0.241 96 S C 1.934 176.491 174.600 -0.072 0.000 1.000 96 S CA 1.837 59.986 58.200 -0.085 0.000 0.964 96 S CB -0.431 62.754 63.200 -0.026 0.000 0.763 96 S HN 0.679 nan 8.310 nan 0.000 0.512 97 T N -2.029 112.440 114.554 -0.143 0.000 3.081 97 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 97 T C 1.236 176.035 174.700 0.165 0.000 1.100 97 T CA 0.059 62.156 62.100 -0.004 0.000 1.038 97 T CB -0.318 68.562 68.868 0.020 0.000 0.962 97 T HN 0.609 nan 8.240 nan 0.000 0.516 98 Y N 1.219 121.539 120.300 0.034 0.000 2.539 98 Y HA 0.407 4.957 4.550 -0.000 0.000 0.284 98 Y C 1.396 177.312 175.900 0.027 0.000 1.134 98 Y CA -0.675 57.443 58.100 0.029 0.000 1.251 98 Y CB 0.449 38.929 38.460 0.033 0.000 1.260 98 Y HN 0.172 nan 8.280 nan 0.000 0.528 99 V N -1.718 118.319 119.914 0.205 0.000 2.966 99 V HA 0.314 4.434 4.120 -0.000 0.000 0.317 99 V C -0.004 176.132 176.094 0.069 0.000 1.070 99 V CA -0.745 61.627 62.300 0.120 0.000 1.008 99 V CB 1.792 33.678 31.823 0.104 0.000 1.070 99 V HN 0.122 nan 8.190 nan 0.000 0.457 100 D N 1.295 121.726 120.400 0.053 0.000 2.354 100 D HA 0.452 5.092 4.640 -0.000 0.000 0.209 100 D C 0.566 176.876 176.300 0.016 0.000 1.015 100 D CA 1.397 55.419 54.000 0.036 0.000 0.867 100 D CB 1.210 42.035 40.800 0.043 0.000 0.933 100 D HN 0.972 nan 8.370 nan 0.000 0.520 101 A N 0.282 123.110 122.820 0.013 0.000 2.608 101 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 101 A C -1.644 175.935 177.584 -0.010 0.000 1.066 101 A CA -0.623 51.415 52.037 0.000 0.000 0.676 101 A CB 1.106 20.105 19.000 -0.002 0.000 1.277 101 A HN 0.013 nan 8.150 nan 0.000 0.413 102 I N 1.331 121.890 120.570 -0.018 0.000 2.418 102 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 102 I C -0.790 175.262 176.117 -0.109 0.000 1.008 102 I CA -0.910 60.362 61.300 -0.047 0.000 1.104 102 I CB 1.956 39.950 38.000 -0.011 0.000 1.264 102 I HN 0.359 nan 8.210 nan 0.000 0.438 103 V N 7.756 127.548 119.914 -0.204 0.000 2.427 103 V HA 0.578 4.698 4.120 -0.000 0.000 0.286 103 V C -0.002 175.869 176.094 -0.372 0.000 1.034 103 V CA -0.370 61.703 62.300 -0.378 0.000 0.893 103 V CB 1.598 33.023 31.823 -0.664 0.000 0.982 103 V HN 0.756 nan 8.190 nan 0.000 0.452 104 M N 4.627 124.007 119.600 -0.365 0.000 2.421 104 M HA 0.700 5.180 4.480 -0.000 0.000 0.287 104 M C -1.169 174.897 176.300 -0.389 0.000 1.183 104 M CA -0.805 54.287 55.300 -0.347 0.000 0.916 104 M CB 2.465 35.048 32.600 -0.027 0.000 1.701 104 M HN 0.467 nan 8.290 nan 0.000 0.470 105 R N 1.579 121.774 120.500 -0.509 0.000 2.637 105 R HA 0.620 4.959 4.340 -0.000 0.000 0.291 105 R C -1.747 174.575 176.300 0.038 0.000 0.963 105 R CA -0.381 55.513 56.100 -0.343 0.000 0.901 105 R CB 1.400 31.347 30.300 -0.589 0.000 1.160 105 R HN 0.923 nan 8.270 nan 0.000 0.457 106 H N 4.256 123.276 119.070 -0.084 0.000 3.046 106 H HA 0.232 4.788 4.556 -0.000 0.000 0.363 106 H C -2.219 173.077 175.328 -0.054 0.000 1.203 106 H CA -1.772 54.240 56.048 -0.059 0.000 1.169 106 H CB 2.917 32.548 29.762 -0.217 0.000 1.851 106 H HN 0.423 nan 8.280 nan 0.000 0.546 107 P HA -0.056 nan 4.420 nan 0.000 0.221 107 P C -0.180 177.150 177.300 0.050 0.000 1.150 107 P CA 0.823 63.900 63.100 -0.039 0.000 0.800 107 P CB 0.974 32.608 31.700 -0.111 0.000 0.787 108 Q N 0.371 120.287 119.800 0.193 0.000 2.230 108 Q HA 0.249 4.588 4.340 -0.000 0.000 0.253 108 Q C -0.363 175.671 176.000 0.057 0.000 0.919 108 Q CA -0.635 55.238 55.803 0.117 0.000 0.908 108 Q CB 0.979 29.786 28.738 0.116 0.000 1.245 108 Q HN 0.016 nan 8.270 nan 0.000 0.437 109 E N 0.263 120.473 120.200 0.016 0.000 2.384 109 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 109 E C 0.747 177.323 176.600 -0.041 0.000 1.012 109 E CA 1.156 57.552 56.400 -0.006 0.000 0.901 109 E CB 0.507 30.206 29.700 -0.001 0.000 0.967 109 E HN 0.826 nan 8.360 nan 0.000 0.435 110 G N 1.840 110.606 108.800 -0.056 0.000 2.176 110 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.253 110 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.253 110 G C 1.115 175.934 174.900 -0.134 0.000 0.979 110 G CA 0.544 45.597 45.100 -0.079 0.000 0.641 110 G HN 0.664 nan 8.290 nan 0.000 0.530 111 A N 0.386 123.085 122.820 -0.202 0.000 1.902 111 A HA 0.381 4.701 4.320 -0.000 0.000 0.217 111 A C 2.803 180.204 177.584 -0.305 0.000 1.181 111 A CA 2.739 54.542 52.037 -0.390 0.000 0.623 111 A CB -0.796 17.778 19.000 -0.710 0.000 0.818 111 A HN 1.783 nan 8.150 nan 0.000 0.443 112 A N -0.461 122.238 122.820 -0.200 0.000 1.968 112 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 112 A C 2.154 179.656 177.584 -0.137 0.000 1.169 112 A CA 1.843 53.792 52.037 -0.147 0.000 0.638 112 A CB -0.370 18.575 19.000 -0.093 0.000 0.812 112 A HN 0.486 nan 8.150 nan 0.000 0.446 113 R N -0.026 120.402 120.500 -0.120 0.000 2.075 113 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 113 R C 1.949 178.180 176.300 -0.115 0.000 1.126 113 R CA 1.646 57.678 56.100 -0.113 0.000 0.963 113 R CB -0.748 29.505 30.300 -0.080 0.000 0.858 113 R HN 0.483 nan 8.270 nan 0.000 0.435 114 L N -0.176 120.991 121.223 -0.092 0.000 2.131 114 L HA -0.005 4.334 4.340 -0.000 0.000 0.210 114 L C 2.119 179.023 176.870 0.056 0.000 1.092 114 L CA 1.656 56.489 54.840 -0.012 0.000 0.759 114 L CB -0.445 41.590 42.059 -0.040 0.000 0.903 114 L HN 0.334 nan 8.230 nan 0.000 0.435 115 A N -0.277 122.514 122.820 -0.048 0.000 1.933 115 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 115 A C 2.352 179.899 177.584 -0.061 0.000 1.175 115 A CA 2.165 54.193 52.037 -0.015 0.000 0.628 115 A CB -1.301 17.652 19.000 -0.077 0.000 0.814 115 A HN 0.635 nan 8.150 nan 0.000 0.444 116 T N -1.976 112.434 114.554 -0.240 0.000 2.977 116 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 116 T C 1.304 175.828 174.700 -0.294 0.000 1.105 116 T CA 1.547 63.358 62.100 -0.483 0.000 1.116 116 T CB -0.403 67.921 68.868 -0.907 0.000 0.878 116 T HN 0.653 nan 8.240 nan 0.000 0.509 117 E N -0.348 119.710 120.200 -0.237 0.000 2.435 117 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 117 E C 0.425 176.516 176.600 -0.848 0.000 1.029 117 E CA 0.481 56.604 56.400 -0.462 0.000 0.865 117 E CB 0.021 29.433 29.700 -0.480 0.000 0.833 117 E HN 0.660 nan 8.360 nan 0.000 0.510 118 F N -0.921 118.978 119.950 -0.085 0.000 2.798 118 F HA 0.088 4.615 4.527 -0.000 0.000 0.328 118 F C 1.867 177.638 175.800 -0.049 0.000 1.098 118 F CA -0.112 57.851 58.000 -0.061 0.000 1.172 118 F CB 0.797 39.758 39.000 -0.065 0.000 1.072 118 F HN -0.083 nan 8.300 nan 0.000 0.555 119 S N -1.031 114.694 115.700 0.042 0.000 2.575 119 S HA 0.470 4.940 4.470 -0.000 0.000 0.215 119 S C 1.579 176.199 174.600 0.034 0.000 0.966 119 S CA 0.399 58.626 58.200 0.046 0.000 0.911 119 S CB -0.333 62.900 63.200 0.054 0.000 0.780 119 S HN 0.533 nan 8.310 nan 0.000 0.514 120 G N 3.673 112.477 108.800 0.006 0.000 2.565 120 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.295 120 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.295 120 G C 0.467 175.380 174.900 0.022 0.000 1.165 120 G CA 0.327 45.429 45.100 0.003 0.000 0.977 120 G HN 0.745 nan 8.290 nan 0.000 0.546 121 N N 0.695 119.399 118.700 0.007 0.000 2.270 121 N HA 0.186 4.926 4.740 -0.000 0.000 0.198 121 N C 0.493 175.983 175.510 -0.033 0.000 1.117 121 N CA 0.771 53.809 53.050 -0.019 0.000 0.845 121 N CB 0.723 39.196 38.487 -0.023 0.000 0.980 121 N HN 0.562 nan 8.380 nan 0.000 0.486 122 V N 3.739 123.660 119.914 0.011 0.000 2.432 122 V HA 0.266 4.385 4.120 -0.000 0.000 0.271 122 V C -1.985 174.135 176.094 0.043 0.000 1.046 122 V CA -1.491 60.815 62.300 0.009 0.000 0.945 122 V CB 1.367 33.205 31.823 0.025 0.000 0.992 122 V HN 0.120 nan 8.190 nan 0.000 0.471 123 P HA 0.203 nan 4.420 nan 0.000 0.276 123 P C -0.731 176.644 177.300 0.124 0.000 1.230 123 P CA -0.067 62.996 63.100 -0.062 0.000 0.776 123 P CB 1.433 33.022 31.700 -0.185 0.000 0.888 124 V N 4.978 125.120 119.914 0.380 0.000 2.398 124 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 124 V C 0.342 176.510 176.094 0.123 0.000 1.026 124 V CA -0.501 61.901 62.300 0.171 0.000 0.868 124 V CB 1.171 33.030 31.823 0.059 0.000 0.982 124 V HN 0.369 nan 8.190 nan 0.000 0.443 125 L N 4.621 125.861 121.223 0.028 0.000 2.305 125 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 125 L C 0.128 176.990 176.870 -0.013 0.000 1.013 125 L CA -0.229 54.632 54.840 0.036 0.000 0.819 125 L CB 1.524 43.605 42.059 0.036 0.000 1.227 125 L HN 0.505 nan 8.230 nan 0.000 0.417 126 N N 2.167 120.895 118.700 0.047 0.000 2.411 126 N HA 0.312 5.051 4.740 -0.000 0.000 0.259 126 N C 0.354 175.918 175.510 0.090 0.000 1.103 126 N CA 0.094 53.159 53.050 0.025 0.000 0.954 126 N CB 1.647 40.162 38.487 0.046 0.000 1.085 126 N HN 0.700 nan 8.380 nan 0.000 0.485 127 A N 2.335 125.136 122.820 -0.032 0.000 2.423 127 A HA 0.520 4.839 4.320 -0.000 0.000 0.246 127 A C 0.612 178.029 177.584 -0.279 0.000 1.278 127 A CA 0.278 52.337 52.037 0.037 0.000 0.903 127 A CB -0.584 18.376 19.000 -0.067 0.000 0.997 127 A HN 0.818 nan 8.150 nan 0.000 0.510 128 G N 1.022 109.689 108.800 -0.222 0.000 2.677 128 G HA2 0.313 4.273 3.960 -0.000 0.000 0.321 128 G HA3 0.313 4.273 3.960 -0.000 0.000 0.321 128 G C -1.471 173.367 174.900 -0.102 0.000 1.449 128 G CA -0.241 44.702 45.100 -0.263 0.000 1.064 128 G HN 0.423 nan 8.290 nan 0.000 0.627 129 D N 2.063 122.441 120.400 -0.037 0.000 2.432 129 D HA 0.555 5.194 4.640 -0.000 0.000 0.265 129 D C 1.165 177.476 176.300 0.019 0.000 1.160 129 D CA 0.398 54.395 54.000 -0.005 0.000 0.911 129 D CB 0.634 41.418 40.800 -0.027 0.000 1.052 129 D HN 1.786 nan 8.370 nan 0.000 0.508 130 G N 2.562 111.378 108.800 0.027 0.000 2.574 130 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.282 130 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.282 130 G C 0.915 175.844 174.900 0.048 0.000 1.257 130 G CA 0.681 45.801 45.100 0.034 0.000 0.956 130 G HN 1.050 nan 8.290 nan 0.000 0.560 131 S N 0.579 116.315 115.700 0.059 0.000 2.660 131 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 131 S C 1.503 176.170 174.600 0.111 0.000 0.966 131 S CA 1.417 59.674 58.200 0.095 0.000 0.940 131 S CB -0.071 63.198 63.200 0.114 0.000 0.773 131 S HN 0.918 nan 8.310 nan 0.000 0.535 132 N N 1.356 120.104 118.700 0.080 0.000 2.236 132 N HA 0.065 4.805 4.740 -0.000 0.000 0.195 132 N C 0.380 175.953 175.510 0.105 0.000 1.048 132 N CA 0.922 54.020 53.050 0.079 0.000 0.927 132 N CB -0.033 38.477 38.487 0.037 0.000 1.112 132 N HN 0.321 nan 8.380 nan 0.000 0.482 133 Q N -1.088 118.768 119.800 0.092 0.000 2.378 133 Q HA 0.243 4.583 4.340 -0.000 0.000 0.276 133 Q C -1.049 175.059 176.000 0.180 0.000 1.083 133 Q CA -0.451 55.429 55.803 0.129 0.000 0.856 133 Q CB 1.752 30.551 28.738 0.101 0.000 1.383 133 Q HN 0.584 nan 8.270 nan 0.000 0.458 134 H N 0.356 119.480 119.070 0.090 0.000 3.061 134 H HA 0.225 4.781 4.556 -0.000 0.000 0.210 134 H C -2.272 173.125 175.328 0.115 0.000 1.326 134 H CA -1.838 54.275 56.048 0.108 0.000 1.380 134 H CB 0.326 30.155 29.762 0.112 0.000 2.147 134 H HN 0.241 nan 8.280 nan 0.000 0.562 135 P HA -0.234 nan 4.420 nan 0.000 0.219 135 P C 1.750 179.131 177.300 0.135 0.000 1.161 135 P CA 3.043 66.247 63.100 0.173 0.000 0.909 135 P CB 0.026 31.828 31.700 0.168 0.000 0.793 136 T N -3.418 111.248 114.554 0.187 0.000 2.915 136 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 136 T C 1.980 176.651 174.700 -0.048 0.000 1.071 136 T CA 1.321 63.468 62.100 0.079 0.000 1.132 136 T CB -0.833 68.078 68.868 0.072 0.000 0.878 136 T HN 0.031 nan 8.240 nan 0.000 0.479 137 Q N 1.334 120.997 119.800 -0.227 0.000 2.119 137 Q HA -0.010 4.329 4.340 -0.000 0.000 0.201 137 Q C 2.236 178.192 176.000 -0.073 0.000 0.972 137 Q CA 1.983 57.617 55.803 -0.281 0.000 0.847 137 Q CB -0.995 27.307 28.738 -0.726 0.000 0.903 137 Q HN 0.581 nan 8.270 nan 0.000 0.433 138 T N 0.600 115.133 114.554 -0.035 0.000 2.857 138 T HA -0.006 4.343 4.350 -0.000 0.000 0.266 138 T C 1.625 176.364 174.700 0.066 0.000 1.048 138 T CA 1.016 63.134 62.100 0.029 0.000 1.139 138 T CB -0.123 68.773 68.868 0.046 0.000 0.874 138 T HN 0.209 nan 8.240 nan 0.000 0.455 139 L N 1.090 122.352 121.223 0.066 0.000 2.056 139 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 139 L C 2.484 179.427 176.870 0.122 0.000 1.078 139 L CA 0.919 55.813 54.840 0.090 0.000 0.749 139 L CB -0.519 41.578 42.059 0.063 0.000 0.901 139 L HN 0.293 nan 8.230 nan 0.000 0.433 140 L N -0.819 120.460 121.223 0.092 0.000 2.093 140 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 140 L C 1.910 178.909 176.870 0.215 0.000 1.085 140 L CA 1.707 56.635 54.840 0.147 0.000 0.755 140 L CB -0.447 41.653 42.059 0.069 0.000 0.904 140 L HN 0.275 nan 8.230 nan 0.000 0.435 141 D N 0.653 121.156 120.400 0.172 0.000 2.103 141 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 141 D C 2.476 178.872 176.300 0.160 0.000 0.978 141 D CA 1.314 55.435 54.000 0.201 0.000 0.829 141 D CB -0.259 40.660 40.800 0.197 0.000 0.981 141 D HN 0.374 nan 8.370 nan 0.000 0.464 142 L N -0.027 121.269 121.223 0.122 0.000 2.042 142 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 142 L C 2.426 179.367 176.870 0.118 0.000 1.076 142 L CA 0.951 55.834 54.840 0.073 0.000 0.749 142 L CB -0.400 41.697 42.059 0.063 0.000 0.893 142 L HN 0.007 nan 8.230 nan 0.000 0.432 143 F N 0.340 120.317 119.950 0.045 0.000 2.234 143 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 143 F C 2.366 178.215 175.800 0.081 0.000 1.087 143 F CA 1.573 59.609 58.000 0.060 0.000 1.340 143 F CB 0.028 39.082 39.000 0.091 0.000 1.031 143 F HN -0.047 nan 8.300 nan 0.000 0.500 144 T N 0.886 115.496 114.554 0.093 0.000 2.896 144 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 144 T C 1.967 176.650 174.700 -0.028 0.000 1.050 144 T CA 1.460 63.596 62.100 0.060 0.000 1.140 144 T CB -0.214 68.795 68.868 0.235 0.000 0.877 144 T HN 0.232 nan 8.240 nan 0.000 0.457 145 I N 0.953 121.512 120.570 -0.018 0.000 2.315 145 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 145 I C 2.826 178.860 176.117 -0.139 0.000 1.117 145 I CA 1.156 62.415 61.300 -0.069 0.000 1.404 145 I CB -0.314 37.653 38.000 -0.055 0.000 1.071 145 I HN 0.248 nan 8.210 nan 0.000 0.419 146 Q N 1.074 120.779 119.800 -0.157 0.000 2.049 146 Q HA -0.272 4.068 4.340 -0.000 0.000 0.198 146 Q C 2.146 178.013 176.000 -0.222 0.000 0.971 146 Q CA 1.807 57.503 55.803 -0.178 0.000 0.833 146 Q CB -0.006 28.646 28.738 -0.143 0.000 0.896 146 Q HN 0.507 nan 8.270 nan 0.000 0.434 147 E N -0.391 119.607 120.200 -0.336 0.000 2.118 147 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 147 E C 1.656 178.123 176.600 -0.222 0.000 0.992 147 E CA 1.969 58.164 56.400 -0.341 0.000 0.804 147 E CB 0.011 29.407 29.700 -0.506 0.000 0.741 147 E HN 0.522 nan 8.360 nan 0.000 0.458 148 T N -2.522 111.890 114.554 -0.236 0.000 3.051 148 T HA 0.069 4.419 4.350 -0.000 0.000 0.255 148 T C 1.662 176.217 174.700 -0.242 0.000 1.085 148 T CA 0.071 61.991 62.100 -0.300 0.000 1.109 148 T CB 0.312 68.887 68.868 -0.488 0.000 0.921 148 T HN 0.019 nan 8.240 nan 0.000 0.488 149 Q N 0.536 120.220 119.800 -0.193 0.000 2.392 149 Q HA 0.332 4.672 4.340 -0.000 0.000 0.219 149 Q C 1.892 177.812 176.000 -0.133 0.000 0.895 149 Q CA 0.890 56.598 55.803 -0.158 0.000 0.929 149 Q CB 0.505 29.157 28.738 -0.144 0.000 1.077 149 Q HN 0.724 nan 8.270 nan 0.000 0.532 150 G N 2.243 110.964 108.800 -0.132 0.000 2.176 150 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 150 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 150 G C 0.234 175.080 174.900 -0.090 0.000 0.979 150 G CA 0.508 45.545 45.100 -0.104 0.000 0.641 150 G HN 0.405 nan 8.290 nan 0.000 0.530 151 R N -1.863 118.572 120.500 -0.108 0.000 2.728 151 R HA 0.711 5.051 4.340 -0.000 0.000 0.274 151 R C -0.172 176.031 176.300 -0.163 0.000 1.030 151 R CA -0.956 55.083 56.100 -0.103 0.000 0.876 151 R CB 0.214 30.468 30.300 -0.077 0.000 1.259 151 R HN 0.154 nan 8.270 nan 0.000 0.468 152 L N -0.017 121.079 121.223 -0.212 0.000 2.858 152 L HA 0.273 4.613 4.340 -0.000 0.000 0.251 152 L C -0.755 175.970 176.870 -0.241 0.000 1.149 152 L CA -0.058 54.534 54.840 -0.412 0.000 0.955 152 L CB 0.332 41.788 42.059 -1.005 0.000 1.289 152 L HN 0.698 nan 8.230 nan 0.000 0.542 153 D N -1.977 118.387 120.400 -0.059 0.000 2.299 153 D HA 0.306 4.946 4.640 -0.000 0.000 0.243 153 D C -0.266 176.009 176.300 -0.041 0.000 0.982 153 D CA -0.761 53.258 54.000 0.032 0.000 0.924 153 D CB 0.523 41.395 40.800 0.119 0.000 1.238 153 D HN -0.043 nan 8.370 nan 0.000 0.484 154 N N -1.059 117.614 118.700 -0.044 0.000 2.758 154 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 154 N C -1.207 174.199 175.510 -0.174 0.000 1.076 154 N CA 0.220 53.213 53.050 -0.096 0.000 0.696 154 N CB -1.230 37.207 38.487 -0.083 0.000 0.979 154 N HN 0.375 nan 8.380 nan 0.000 0.550 155 L N -0.289 120.829 121.223 -0.176 0.000 2.322 155 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 155 L C 0.409 177.187 176.870 -0.154 0.000 1.012 155 L CA -0.770 53.953 54.840 -0.195 0.000 0.815 155 L CB 1.280 43.237 42.059 -0.170 0.000 1.295 155 L HN 0.233 nan 8.230 nan 0.000 0.438 156 H N 0.842 119.831 119.070 -0.135 0.000 2.623 156 H HA 0.434 4.989 4.556 -0.000 0.000 0.299 156 H C -1.105 174.180 175.328 -0.072 0.000 1.052 156 H CA -0.718 55.278 56.048 -0.087 0.000 1.231 156 H CB 1.418 31.223 29.762 0.071 0.000 1.389 156 H HN 0.158 nan 8.280 nan 0.000 0.469 157 V N 3.026 122.872 119.914 -0.113 0.000 2.384 157 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 157 V C -0.035 176.115 176.094 0.094 0.000 1.020 157 V CA -0.716 61.552 62.300 -0.054 0.000 0.850 157 V CB 1.376 33.074 31.823 -0.207 0.000 0.987 157 V HN 0.814 nan 8.190 nan 0.000 0.436 158 A N 6.570 129.515 122.820 0.208 0.000 2.288 158 A HA 0.892 5.212 4.320 -0.000 0.000 0.320 158 A C -0.495 177.252 177.584 0.271 0.000 1.217 158 A CA -0.547 51.648 52.037 0.263 0.000 0.840 158 A CB 0.810 19.928 19.000 0.196 0.000 1.179 158 A HN 0.818 nan 8.150 nan 0.000 0.504 159 M N 2.708 122.507 119.600 0.330 0.000 2.294 159 M HA 0.518 4.998 4.480 -0.000 0.000 0.335 159 M C -1.076 175.384 176.300 0.267 0.000 1.079 159 M CA -0.492 55.014 55.300 0.344 0.000 0.982 159 M CB 2.023 34.864 32.600 0.402 0.000 1.651 159 M HN 0.400 nan 8.290 nan 0.000 0.437 160 V N 1.990 122.017 119.914 0.188 0.000 2.789 160 V HA 0.993 5.113 4.120 -0.000 0.000 0.311 160 V C 0.317 176.427 176.094 0.026 0.000 1.073 160 V CA -0.185 62.181 62.300 0.110 0.000 0.921 160 V CB 1.340 33.254 31.823 0.151 0.000 1.009 160 V HN 1.121 nan 8.190 nan 0.000 0.426 161 G N 3.599 112.354 108.800 -0.076 0.000 2.317 161 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.196 161 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.196 161 G C -0.971 173.847 174.900 -0.136 0.000 1.255 161 G CA 0.036 45.084 45.100 -0.087 0.000 1.243 161 G HN 0.864 nan 8.290 nan 0.000 0.535 162 D N 1.709 122.071 120.400 -0.063 0.000 2.468 162 D HA 0.523 5.163 4.640 -0.000 0.000 0.218 162 D C 1.738 177.989 176.300 -0.082 0.000 1.155 162 D CA -0.334 53.639 54.000 -0.046 0.000 0.924 162 D CB -0.014 40.817 40.800 0.052 0.000 1.029 162 D HN 0.406 nan 8.370 nan 0.000 0.515 163 L N 2.701 123.845 121.223 -0.131 0.000 2.341 163 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 163 L C 2.306 179.121 176.870 -0.091 0.000 1.115 163 L CA 0.214 54.962 54.840 -0.153 0.000 0.820 163 L CB -0.148 41.785 42.059 -0.208 0.000 0.944 163 L HN 0.317 nan 8.230 nan 0.000 0.452 164 K N 0.285 120.569 120.400 -0.194 0.000 2.025 164 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 164 K C 1.873 178.297 176.600 -0.293 0.000 1.049 164 K CA 1.733 57.816 56.287 -0.340 0.000 0.933 164 K CB 0.003 32.103 32.500 -0.667 0.000 0.714 164 K HN 0.161 nan 8.250 nan 0.000 0.438 165 Y N -0.369 119.952 120.300 0.036 0.000 2.524 165 Y HA 0.262 4.812 4.550 -0.000 0.000 0.270 165 Y C 1.150 176.973 175.900 -0.128 0.000 1.094 165 Y CA -0.022 58.091 58.100 0.021 0.000 1.276 165 Y CB -0.323 38.151 38.460 0.023 0.000 1.130 165 Y HN -0.008 nan 8.280 nan 0.000 0.536 166 G N 2.351 111.079 108.800 -0.120 0.000 2.209 166 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.271 166 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.271 166 G C 1.128 175.763 174.900 -0.442 0.000 1.111 166 G CA -0.195 44.783 45.100 -0.205 0.000 1.092 166 G HN 0.557 nan 8.290 nan 0.000 0.416 167 R N 1.043 121.456 120.500 -0.145 0.000 2.280 167 R HA -0.085 4.255 4.340 -0.000 0.000 0.207 167 R C 1.904 178.198 176.300 -0.010 0.000 1.043 167 R CA 1.562 57.636 56.100 -0.044 0.000 1.006 167 R CB -0.442 29.924 30.300 0.110 0.000 0.885 167 R HN 0.493 nan 8.270 nan 0.000 0.467 168 T N -1.034 113.513 114.554 -0.011 0.000 2.978 168 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 168 T C 2.061 176.741 174.700 -0.033 0.000 1.063 168 T CA 0.776 62.899 62.100 0.038 0.000 1.140 168 T CB -0.214 68.733 68.868 0.133 0.000 0.886 168 T HN 0.199 nan 8.240 nan 0.000 0.470 169 V N -0.554 119.303 119.914 -0.095 0.000 2.591 169 V HA 0.018 4.138 4.120 -0.000 0.000 0.249 169 V C 2.290 178.341 176.094 -0.071 0.000 1.053 169 V CA 1.161 63.387 62.300 -0.123 0.000 1.068 169 V CB -1.381 30.399 31.823 -0.072 0.000 0.689 169 V HN 0.564 nan 8.190 nan 0.000 0.462 170 H N 0.589 119.599 119.070 -0.100 0.000 2.293 170 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 170 H C 2.746 178.028 175.328 -0.076 0.000 1.082 170 H CA 1.585 57.554 56.048 -0.133 0.000 1.308 170 H CB -0.059 29.665 29.762 -0.062 0.000 1.375 170 H HN 0.498 nan 8.280 nan 0.000 0.495 171 S N 0.456 116.222 115.700 0.110 0.000 2.368 171 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 171 S C 2.103 176.724 174.600 0.034 0.000 1.030 171 S CA 0.922 59.168 58.200 0.076 0.000 0.999 171 S CB -0.281 62.970 63.200 0.086 0.000 0.844 171 S HN 0.217 nan 8.310 nan 0.000 0.459 172 L N 1.530 122.739 121.223 -0.022 0.000 2.046 172 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 172 L C 2.365 179.246 176.870 0.018 0.000 1.077 172 L CA 2.204 57.014 54.840 -0.050 0.000 0.747 172 L CB -1.425 40.487 42.059 -0.244 0.000 0.896 172 L HN 0.251 nan 8.230 nan 0.000 0.432 173 T N -0.556 113.983 114.554 -0.024 0.000 2.788 173 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 173 T C 1.792 176.456 174.700 -0.060 0.000 1.044 173 T CA 1.731 63.767 62.100 -0.106 0.000 1.139 173 T CB -0.157 68.552 68.868 -0.265 0.000 0.867 173 T HN 0.515 nan 8.240 nan 0.000 0.454 174 Q N 0.407 120.199 119.800 -0.014 0.000 2.123 174 Q HA 0.078 4.418 4.340 -0.000 0.000 0.199 174 Q C 2.737 178.793 176.000 0.094 0.000 0.966 174 Q CA 1.196 57.014 55.803 0.026 0.000 0.845 174 Q CB -0.240 28.521 28.738 0.038 0.000 0.907 174 Q HN 0.549 nan 8.270 nan 0.000 0.439 175 A N 1.252 124.147 122.820 0.126 0.000 1.855 175 A HA -0.110 4.209 4.320 -0.000 0.000 0.215 175 A C 2.087 179.875 177.584 0.340 0.000 1.191 175 A CA 0.893 53.053 52.037 0.205 0.000 0.613 175 A CB -0.691 18.410 19.000 0.169 0.000 0.829 175 A HN 0.257 nan 8.150 nan 0.000 0.442 176 L N -0.563 120.837 121.223 0.294 0.000 2.191 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 176 L C 2.867 180.010 176.870 0.455 0.000 1.103 176 L CA 0.842 55.908 54.840 0.377 0.000 0.769 176 L CB -0.432 41.859 42.059 0.387 0.000 0.908 176 L HN 0.455 nan 8.230 nan 0.000 0.438 177 A N -0.211 122.805 122.820 0.327 0.000 2.172 177 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 177 A C 2.095 179.784 177.584 0.173 0.000 1.154 177 A CA 1.067 53.248 52.037 0.239 0.000 0.701 177 A CB -0.272 18.790 19.000 0.103 0.000 0.789 177 A HN 0.348 nan 8.150 nan 0.000 0.465 178 K N -1.470 119.033 120.400 0.172 0.000 2.426 178 K HA 0.199 4.518 4.320 -0.000 0.000 0.193 178 K C -0.552 175.878 176.600 -0.284 0.000 1.028 178 K CA 0.087 56.332 56.287 -0.071 0.000 1.047 178 K CB 0.087 32.475 32.500 -0.186 0.000 0.821 178 K HN 0.497 nan 8.250 nan 0.000 0.513 179 F N 0.661 120.653 119.950 0.070 0.000 2.525 179 F HA 0.245 4.772 4.527 -0.000 0.000 0.346 179 F C 0.516 176.346 175.800 0.051 0.000 1.072 179 F CA -1.173 56.858 58.000 0.052 0.000 1.033 179 F CB 0.814 39.841 39.000 0.045 0.000 1.324 179 F HN -0.183 nan 8.300 nan 0.000 0.491 180 D N -0.767 119.764 120.400 0.219 0.000 2.272 180 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 180 D C 0.778 177.132 176.300 0.090 0.000 0.990 180 D CA 0.218 54.291 54.000 0.122 0.000 0.931 180 D CB 1.416 42.262 40.800 0.076 0.000 1.195 180 D HN 0.753 nan 8.370 nan 0.000 0.477 181 G N 1.185 110.025 108.800 0.067 0.000 2.212 181 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 181 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 181 G C 0.257 175.157 174.900 0.001 0.000 1.002 181 G CA 0.029 45.150 45.100 0.034 0.000 0.729 181 G HN 0.461 nan 8.290 nan 0.000 0.517 182 N N 0.086 118.787 118.700 0.001 0.000 2.503 182 N HA 0.485 5.225 4.740 -0.000 0.000 0.267 182 N C 0.551 175.940 175.510 -0.201 0.000 1.214 182 N CA 0.151 53.105 53.050 -0.159 0.000 0.959 182 N CB 0.575 38.916 38.487 -0.244 0.000 1.142 182 N HN 0.399 nan 8.380 nan 0.000 0.455 183 R N 0.849 121.122 120.500 -0.379 0.000 2.621 183 R HA 0.454 4.794 4.340 -0.000 0.000 0.292 183 R C -1.033 174.827 176.300 -0.733 0.000 0.969 183 R CA -0.590 55.293 56.100 -0.362 0.000 0.887 183 R CB 1.265 31.407 30.300 -0.265 0.000 1.180 183 R HN 0.397 nan 8.270 nan 0.000 0.450 184 F N 2.201 121.861 119.950 -0.483 0.000 2.482 184 F HA 0.415 4.942 4.527 -0.000 0.000 0.331 184 F C -0.532 174.725 175.800 -0.906 0.000 1.115 184 F CA -0.729 56.886 58.000 -0.641 0.000 0.955 184 F CB 1.308 39.954 39.000 -0.590 0.000 1.136 184 F HN 0.347 nan 8.300 nan 0.000 0.452 185 Y N 2.864 123.027 120.300 -0.227 0.000 2.328 185 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 185 Y C -0.898 174.936 175.900 -0.109 0.000 0.966 185 Y CA -1.044 56.975 58.100 -0.135 0.000 1.136 185 Y CB 0.929 39.290 38.460 -0.165 0.000 1.170 185 Y HN 0.319 nan 8.280 nan 0.000 0.470 186 F N 4.230 124.410 119.950 0.383 0.000 2.411 186 F HA 0.545 5.071 4.527 -0.000 0.000 0.352 186 F C -0.240 175.683 175.800 0.205 0.000 1.123 186 F CA -1.695 56.437 58.000 0.220 0.000 1.044 186 F CB 0.984 40.058 39.000 0.124 0.000 1.135 186 F HN 0.298 nan 8.300 nan 0.000 0.461 187 I N 3.684 124.439 120.570 0.310 0.000 2.495 187 I HA 0.656 4.826 4.170 -0.000 0.000 0.277 187 I C -0.393 175.649 176.117 -0.124 0.000 1.045 187 I CA -0.238 61.184 61.300 0.203 0.000 1.135 187 I CB 0.835 39.006 38.000 0.284 0.000 1.241 187 I HN 0.678 nan 8.210 nan 0.000 0.469 188 A N 6.632 129.286 122.820 -0.278 0.000 2.566 188 A HA 0.956 5.276 4.320 -0.000 0.000 0.292 188 A C -2.925 174.308 177.584 -0.584 0.000 1.112 188 A CA -1.534 50.118 52.037 -0.641 0.000 0.707 188 A CB 1.492 20.308 19.000 -0.307 0.000 1.302 188 A HN 0.299 nan 8.150 nan 0.000 0.409 189 P HA 0.214 nan 4.420 nan 0.000 0.274 189 P C -0.051 177.207 177.300 -0.069 0.000 1.256 189 P CA -0.268 62.756 63.100 -0.126 0.000 0.795 189 P CB 0.553 32.243 31.700 -0.017 0.000 1.038 190 D N 0.596 121.003 120.400 0.013 0.000 2.178 190 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 190 D C 1.536 177.826 176.300 -0.017 0.000 0.980 190 D CA 1.469 55.472 54.000 0.004 0.000 0.842 190 D CB -0.109 40.709 40.800 0.030 0.000 0.948 190 D HN 0.368 nan 8.370 nan 0.000 0.472 191 A N 0.261 123.078 122.820 -0.006 0.000 2.167 191 A HA 0.051 4.370 4.320 -0.000 0.000 0.214 191 A C 1.751 179.310 177.584 -0.041 0.000 1.151 191 A CA 0.380 52.415 52.037 -0.002 0.000 0.735 191 A CB -0.055 18.968 19.000 0.039 0.000 0.802 191 A HN 0.167 nan 8.150 nan 0.000 0.467 192 L N -0.299 120.876 121.223 -0.081 0.000 3.218 192 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 192 L C 0.696 177.456 176.870 -0.184 0.000 1.287 192 L CA -0.472 54.288 54.840 -0.133 0.000 1.024 192 L CB 0.377 42.384 42.059 -0.087 0.000 1.409 192 L HN 0.265 nan 8.230 nan 0.000 0.580 193 A N 0.502 123.218 122.820 -0.173 0.000 2.406 193 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 193 A C 0.212 177.637 177.584 -0.265 0.000 1.082 193 A CA -0.370 51.555 52.037 -0.188 0.000 0.786 193 A CB 0.252 19.172 19.000 -0.134 0.000 1.029 193 A HN 0.299 nan 8.150 nan 0.000 0.495 194 M N 2.440 121.827 119.600 -0.354 0.000 2.327 194 M HA 0.221 4.700 4.480 -0.000 0.000 0.353 194 M C -2.196 173.799 176.300 -0.508 0.000 1.539 194 M CA -1.586 53.395 55.300 -0.532 0.000 1.039 194 M CB -0.423 31.608 32.600 -0.950 0.000 1.967 194 M HN 0.326 nan 8.290 nan 0.000 0.459 195 P HA -0.048 nan 4.420 nan 0.000 0.267 195 P C -0.183 176.804 177.300 -0.522 0.000 1.201 195 P CA 0.078 62.879 63.100 -0.499 0.000 0.775 195 P CB 0.479 31.783 31.700 -0.661 0.000 0.854 196 Q N 1.813 121.434 119.800 -0.300 0.000 2.224 196 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 196 Q C 1.747 177.616 176.000 -0.218 0.000 0.970 196 Q CA 1.700 57.365 55.803 -0.231 0.000 0.865 196 Q CB -0.945 27.736 28.738 -0.096 0.000 0.922 196 Q HN 0.633 nan 8.270 nan 0.000 0.445 197 Y N -1.984 118.186 120.300 -0.216 0.000 2.333 197 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 197 Y C 1.507 177.269 175.900 -0.229 0.000 1.144 197 Y CA 0.735 58.721 58.100 -0.191 0.000 1.228 197 Y CB -0.335 38.022 38.460 -0.173 0.000 0.985 197 Y HN 0.042 nan 8.280 nan 0.000 0.542 198 I N 0.696 120.812 120.570 -0.755 0.000 2.333 198 I HA -0.176 3.993 4.170 -0.000 0.000 0.246 198 I C 2.370 178.177 176.117 -0.516 0.000 1.106 198 I CA 0.983 61.895 61.300 -0.647 0.000 1.411 198 I CB -0.854 36.628 38.000 -0.864 0.000 1.082 198 I HN 0.376 nan 8.210 nan 0.000 0.420 199 L N 0.452 121.314 121.223 -0.602 0.000 2.083 199 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 199 L C 2.236 178.941 176.870 -0.275 0.000 1.083 199 L CA 1.307 55.739 54.840 -0.680 0.000 0.752 199 L CB -0.733 40.896 42.059 -0.716 0.000 0.899 199 L HN 0.216 nan 8.230 nan 0.000 0.433 200 D N -0.167 120.140 120.400 -0.155 0.000 2.097 200 D HA -0.223 4.416 4.640 -0.000 0.000 0.195 200 D C 2.165 178.462 176.300 -0.004 0.000 0.989 200 D CA 1.228 55.214 54.000 -0.023 0.000 0.827 200 D CB -0.163 40.633 40.800 -0.007 0.000 0.966 200 D HN 0.232 nan 8.370 nan 0.000 0.456 201 M N 0.427 119.999 119.600 -0.046 0.000 2.159 201 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 201 M C 1.952 178.253 176.300 0.002 0.000 1.063 201 M CA 1.110 56.398 55.300 -0.020 0.000 1.110 201 M CB -0.204 32.373 32.600 -0.038 0.000 1.374 201 M HN 0.004 nan 8.290 nan 0.000 0.411 202 L N 0.036 121.238 121.223 -0.034 0.000 2.017 202 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 202 L C 2.239 179.236 176.870 0.212 0.000 1.073 202 L CA 1.393 56.273 54.840 0.068 0.000 0.745 202 L CB -1.113 40.929 42.059 -0.029 0.000 0.894 202 L HN 0.274 nan 8.230 nan 0.000 0.432 203 D N -0.018 120.542 120.400 0.267 0.000 2.092 203 D HA -0.255 4.385 4.640 -0.000 0.000 0.193 203 D C 2.002 178.384 176.300 0.136 0.000 0.994 203 D CA 1.499 55.651 54.000 0.253 0.000 0.828 203 D CB -0.147 40.800 40.800 0.246 0.000 0.963 203 D HN 0.387 nan 8.370 nan 0.000 0.450 204 E N 0.886 121.144 120.200 0.097 0.000 2.130 204 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 204 E C 1.148 177.785 176.600 0.061 0.000 0.998 204 E CA 1.096 57.534 56.400 0.063 0.000 0.806 204 E CB 0.081 29.807 29.700 0.044 0.000 0.738 204 E HN 0.128 nan 8.360 nan 0.000 0.459 205 K N -0.850 119.593 120.400 0.072 0.000 2.437 205 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 205 K C 0.697 177.346 176.600 0.082 0.000 1.024 205 K CA 0.392 56.720 56.287 0.068 0.000 1.148 205 K CB 0.490 33.031 32.500 0.068 0.000 0.860 205 K HN 0.333 nan 8.250 nan 0.000 0.515 206 G N 1.933 110.786 108.800 0.089 0.000 2.187 206 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 206 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 206 G C 0.118 175.081 174.900 0.104 0.000 1.000 206 G CA 0.055 45.205 45.100 0.082 0.000 0.718 206 G HN 0.308 nan 8.290 nan 0.000 0.519 207 I N 1.240 121.908 120.570 0.163 0.000 2.371 207 I HA 0.476 4.645 4.170 -0.000 0.000 0.290 207 I C 1.072 177.345 176.117 0.260 0.000 1.028 207 I CA -0.250 61.183 61.300 0.221 0.000 1.345 207 I CB 1.396 39.564 38.000 0.280 0.000 1.407 207 I HN 0.280 nan 8.210 nan 0.000 0.501 208 A N 8.980 131.897 122.820 0.161 0.000 2.409 208 A HA 0.464 4.784 4.320 -0.000 0.000 0.262 208 A C -0.614 177.046 177.584 0.127 0.000 1.113 208 A CA -0.223 51.835 52.037 0.036 0.000 0.790 208 A CB 0.221 19.200 19.000 -0.034 0.000 1.046 208 A HN 0.857 nan 8.150 nan 0.000 0.496 209 W N 0.663 121.943 121.300 -0.033 0.000 3.075 209 W HA 0.710 5.369 4.660 -0.000 0.000 0.334 209 W C -0.887 175.584 176.519 -0.080 0.000 1.243 209 W CA -0.329 56.939 57.345 -0.128 0.000 1.170 209 W CB 0.893 30.310 29.460 -0.072 0.000 1.452 209 W HN 1.314 nan 8.180 nan 0.000 0.572 210 S N 0.476 116.278 115.700 0.169 0.000 2.558 210 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 210 S C -1.451 173.366 174.600 0.362 0.000 1.143 210 S CA -0.980 57.315 58.200 0.157 0.000 0.865 210 S CB 1.333 64.593 63.200 0.100 0.000 1.102 210 S HN 0.565 nan 8.310 nan 0.000 0.454 211 L N 3.554 124.935 121.223 0.264 0.000 2.350 211 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 211 L C 0.305 177.173 176.870 -0.003 0.000 1.099 211 L CA -0.543 54.456 54.840 0.266 0.000 0.808 211 L CB 0.594 42.788 42.059 0.226 0.000 1.149 211 L HN 0.707 nan 8.230 nan 0.000 0.442 212 H N 0.566 119.754 119.070 0.197 0.000 2.865 212 H HA 0.267 4.823 4.556 -0.000 0.000 0.372 212 H C -0.020 175.411 175.328 0.171 0.000 1.173 212 H CA -0.659 55.477 56.048 0.147 0.000 1.147 212 H CB 2.374 32.203 29.762 0.112 0.000 1.805 212 H HN 0.556 nan 8.280 nan 0.000 0.553 213 S N 0.622 116.457 115.700 0.225 0.000 2.439 213 S HA -0.000 4.469 4.470 -0.000 0.000 0.224 213 S C 0.655 175.390 174.600 0.224 0.000 1.029 213 S CA 0.461 58.786 58.200 0.209 0.000 0.946 213 S CB 0.268 63.534 63.200 0.111 0.000 0.797 213 S HN 0.682 nan 8.310 nan 0.000 0.504 214 S N -0.540 115.264 115.700 0.173 0.000 2.537 214 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 214 S C 0.539 175.188 174.600 0.083 0.000 1.142 214 S CA -0.816 57.440 58.200 0.093 0.000 0.870 214 S CB 0.539 63.729 63.200 -0.016 0.000 1.112 214 S HN 0.094 nan 8.310 nan 0.000 0.466 215 I N 1.501 122.111 120.570 0.066 0.000 2.236 215 I HA -0.242 3.928 4.170 -0.000 0.000 0.249 215 I C 2.853 178.944 176.117 -0.043 0.000 1.102 215 I CA 2.023 63.335 61.300 0.019 0.000 1.365 215 I CB -0.343 37.677 38.000 0.033 0.000 1.051 215 I HN 0.960 nan 8.210 nan 0.000 0.420 216 E N 1.903 122.085 120.200 -0.031 0.000 2.065 216 E HA -0.308 4.041 4.350 -0.000 0.000 0.201 216 E C 1.864 178.429 176.600 -0.059 0.000 1.016 216 E CA 2.026 58.402 56.400 -0.040 0.000 0.818 216 E CB -0.196 29.487 29.700 -0.028 0.000 0.749 216 E HN 0.598 nan 8.360 nan 0.000 0.453 217 E N -0.346 119.830 120.200 -0.041 0.000 2.219 217 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 217 E C 1.704 178.201 176.600 -0.172 0.000 0.998 217 E CA 1.155 57.530 56.400 -0.041 0.000 0.818 217 E CB 0.147 29.902 29.700 0.091 0.000 0.741 217 E HN 0.144 nan 8.360 nan 0.000 0.477 218 V N 0.148 119.888 119.914 -0.291 0.000 3.330 218 V HA 0.045 4.165 4.120 -0.000 0.000 0.309 218 V C 1.054 176.920 176.094 -0.381 0.000 1.481 218 V CA 0.003 61.999 62.300 -0.508 0.000 1.068 218 V CB 0.533 31.733 31.823 -1.037 0.000 0.935 218 V HN 0.151 nan 8.190 nan 0.000 0.453 219 M N 1.546 121.015 119.600 -0.218 0.000 2.108 219 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 219 M C 2.024 178.241 176.300 -0.139 0.000 1.066 219 M CA 2.737 57.945 55.300 -0.153 0.000 1.107 219 M CB -0.601 31.939 32.600 -0.099 0.000 1.356 219 M HN 0.355 nan 8.290 nan 0.000 0.406 220 A N -0.606 122.138 122.820 -0.127 0.000 1.972 220 A HA -0.134 4.185 4.320 -0.000 0.000 0.219 220 A C 2.014 179.556 177.584 -0.069 0.000 1.169 220 A CA 1.817 53.801 52.037 -0.088 0.000 0.635 220 A CB -0.635 18.323 19.000 -0.069 0.000 0.810 220 A HN 0.574 nan 8.150 nan 0.000 0.446 221 E N -0.094 120.032 120.200 -0.122 0.000 2.122 221 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 221 E C 1.235 177.889 176.600 0.091 0.000 0.977 221 E CA 0.763 57.139 56.400 -0.041 0.000 0.820 221 E CB -1.001 28.560 29.700 -0.232 0.000 0.770 221 E HN 0.533 nan 8.360 nan 0.000 0.462 222 V N 1.131 121.029 119.914 -0.027 0.000 2.694 222 V HA -0.004 4.116 4.120 -0.000 0.000 0.306 222 V C 0.620 176.751 176.094 0.061 0.000 1.054 222 V CA 0.325 62.659 62.300 0.057 0.000 1.161 222 V CB 0.810 32.631 31.823 -0.004 0.000 0.916 222 V HN -0.073 nan 8.190 nan 0.000 0.490 223 D N 2.814 123.260 120.400 0.077 0.000 2.379 223 D HA 0.286 4.926 4.640 -0.000 0.000 0.218 223 D C 0.245 176.549 176.300 0.007 0.000 1.006 223 D CA 0.781 54.789 54.000 0.013 0.000 0.893 223 D CB 0.750 41.535 40.800 -0.025 0.000 1.019 223 D HN 0.466 nan 8.370 nan 0.000 0.503 224 I N 1.747 122.340 120.570 0.039 0.000 2.499 224 I HA 0.221 4.390 4.170 -0.000 0.000 0.288 224 I C -0.966 175.220 176.117 0.114 0.000 1.048 224 I CA -0.811 60.529 61.300 0.066 0.000 1.062 224 I CB 2.435 40.474 38.000 0.064 0.000 1.238 224 I HN -0.176 nan 8.210 nan 0.000 0.426 225 L N 8.295 129.596 121.223 0.129 0.000 2.294 225 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 225 L C -1.414 175.574 176.870 0.197 0.000 1.015 225 L CA -0.367 54.559 54.840 0.144 0.000 0.831 225 L CB 0.938 43.052 42.059 0.092 0.000 1.217 225 L HN 0.422 nan 8.230 nan 0.000 0.420 226 Y N 5.953 126.309 120.300 0.094 0.000 2.353 226 Y HA 0.576 5.126 4.550 -0.000 0.000 0.340 226 Y C -0.279 175.643 175.900 0.036 0.000 0.972 226 Y CA -0.597 57.549 58.100 0.077 0.000 1.157 226 Y CB 0.922 39.435 38.460 0.088 0.000 1.157 226 Y HN 0.519 nan 8.280 nan 0.000 0.495 227 M N 4.662 124.126 119.600 -0.228 0.000 2.528 227 M HA 0.493 4.973 4.480 -0.000 0.000 0.318 227 M C -0.202 175.766 176.300 -0.553 0.000 1.195 227 M CA -0.594 54.572 55.300 -0.223 0.000 1.000 227 M CB 1.931 34.482 32.600 -0.082 0.000 1.615 227 M HN 0.684 nan 8.290 nan 0.000 0.469 228 T N -1.159 113.176 114.554 -0.365 0.000 2.865 228 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 228 T C -0.771 173.832 174.700 -0.162 0.000 1.119 228 T CA -1.120 60.757 62.100 -0.371 0.000 1.007 228 T CB 2.482 71.279 68.868 -0.119 0.000 1.225 228 T HN 0.762 nan 8.240 nan 0.000 0.515 229 R N 0.894 121.374 120.500 -0.034 0.000 2.254 229 R HA 0.592 4.932 4.340 -0.000 0.000 0.318 229 R C -1.126 175.236 176.300 0.103 0.000 1.031 229 R CA -0.620 55.547 56.100 0.110 0.000 0.905 229 R CB 0.802 31.199 30.300 0.162 0.000 1.050 229 R HN 0.561 nan 8.270 nan 0.000 0.456 230 V N 6.022 126.021 119.914 0.141 0.000 2.353 230 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 230 V C -0.430 175.811 176.094 0.244 0.000 1.049 230 V CA -0.519 61.881 62.300 0.168 0.000 0.896 230 V CB 1.024 32.941 31.823 0.157 0.000 1.025 230 V HN 0.800 nan 8.190 nan 0.000 0.475 231 Q N 3.473 123.376 119.800 0.172 0.000 2.313 231 Q HA 0.157 4.497 4.340 -0.000 0.000 0.266 231 Q C 1.249 177.323 176.000 0.124 0.000 0.989 231 Q CA -0.045 55.831 55.803 0.121 0.000 0.890 231 Q CB 0.612 29.386 28.738 0.059 0.000 1.200 231 Q HN 0.609 nan 8.270 nan 0.000 0.396 232 K N 2.201 122.582 120.400 -0.030 0.000 2.211 232 K HA -0.245 4.074 4.320 -0.000 0.000 0.204 232 K C 0.475 177.037 176.600 -0.064 0.000 1.047 232 K CA 1.443 57.584 56.287 -0.244 0.000 0.935 232 K CB 0.313 32.407 32.500 -0.676 0.000 0.728 232 K HN 0.568 nan 8.250 nan 0.000 0.452 233 E N 0.153 120.331 120.200 -0.037 0.000 2.338 233 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 233 E C 1.550 178.155 176.600 0.009 0.000 1.007 233 E CA 0.583 56.971 56.400 -0.021 0.000 0.849 233 E CB 0.107 29.788 29.700 -0.031 0.000 0.774 233 E HN 0.155 nan 8.360 nan 0.000 0.506 234 R N -0.162 120.366 120.500 0.046 0.000 2.299 234 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 234 R C 0.306 176.675 176.300 0.114 0.000 0.971 234 R CA 0.335 56.478 56.100 0.072 0.000 1.030 234 R CB -0.019 30.359 30.300 0.129 0.000 0.932 234 R HN 0.203 nan 8.270 nan 0.000 0.477 235 L N 0.077 121.374 121.223 0.123 0.000 2.303 235 L HA 0.313 4.653 4.340 -0.000 0.000 0.256 235 L C -0.081 176.850 176.870 0.101 0.000 1.034 235 L CA -1.097 53.828 54.840 0.141 0.000 0.832 235 L CB 2.124 44.324 42.059 0.235 0.000 1.403 235 L HN -0.017 nan 8.230 nan 0.000 0.419 236 D N 1.115 121.574 120.400 0.098 0.000 2.256 236 D HA 0.149 4.789 4.640 -0.000 0.000 0.250 236 D C -2.090 174.266 176.300 0.094 0.000 1.093 236 D CA -1.469 52.572 54.000 0.070 0.000 0.882 236 D CB 2.321 43.157 40.800 0.059 0.000 1.185 236 D HN 0.153 nan 8.370 nan 0.000 0.437 237 P HA -0.193 nan 4.420 nan 0.000 0.219 237 P C 1.272 178.646 177.300 0.122 0.000 1.151 237 P CA 1.345 64.482 63.100 0.061 0.000 0.850 237 P CB 0.257 31.966 31.700 0.015 0.000 0.784 238 S N -1.084 114.672 115.700 0.095 0.000 2.357 238 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 238 S C 1.935 176.599 174.600 0.107 0.000 1.031 238 S CA 1.147 59.399 58.200 0.088 0.000 0.982 238 S CB -0.720 62.516 63.200 0.061 0.000 0.853 238 S HN 0.346 nan 8.310 nan 0.000 0.458 239 E N 0.216 120.484 120.200 0.113 0.000 2.038 239 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 239 E C 1.889 178.573 176.600 0.140 0.000 1.000 239 E CA 1.321 57.788 56.400 0.112 0.000 0.803 239 E CB -0.337 29.429 29.700 0.110 0.000 0.750 239 E HN 0.586 nan 8.360 nan 0.000 0.448 240 Y N 0.925 121.259 120.300 0.057 0.000 2.014 240 Y HA -0.365 4.185 4.550 -0.000 0.000 0.272 240 Y C 2.252 178.191 175.900 0.064 0.000 1.164 240 Y CA 2.556 60.696 58.100 0.066 0.000 1.114 240 Y CB -0.811 37.681 38.460 0.055 0.000 0.961 240 Y HN 0.175 nan 8.280 nan 0.000 0.489 241 A N 0.545 123.509 122.820 0.241 0.000 1.997 241 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 241 A C 2.064 179.657 177.584 0.015 0.000 1.172 241 A CA 2.188 54.297 52.037 0.121 0.000 0.645 241 A CB -0.876 18.210 19.000 0.144 0.000 0.813 241 A HN 0.723 nan 8.150 nan 0.000 0.454 242 N N -0.141 118.573 118.700 0.023 0.000 2.171 242 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 242 N C 1.901 177.399 175.510 -0.021 0.000 1.021 242 N CA 2.013 55.067 53.050 0.006 0.000 0.854 242 N CB -0.336 38.167 38.487 0.027 0.000 0.994 242 N HN 0.529 nan 8.380 nan 0.000 0.426 243 V N -0.085 119.819 119.914 -0.017 0.000 2.331 243 V HA -0.061 4.059 4.120 -0.000 0.000 0.242 243 V C 2.347 178.394 176.094 -0.078 0.000 1.034 243 V CA 1.191 63.503 62.300 0.019 0.000 1.027 243 V CB -0.918 30.991 31.823 0.145 0.000 0.667 243 V HN 0.101 nan 8.190 nan 0.000 0.457 244 K N 1.584 121.867 120.400 -0.195 0.000 2.063 244 K HA -0.439 3.881 4.320 -0.000 0.000 0.225 244 K C 2.084 178.578 176.600 -0.176 0.000 0.954 244 K CA 3.441 59.565 56.287 -0.271 0.000 0.988 244 K CB -1.192 31.110 32.500 -0.331 0.000 0.842 244 K HN 0.581 nan 8.250 nan 0.000 0.475 245 A N 0.288 123.010 122.820 -0.163 0.000 2.009 245 A HA -0.315 4.005 4.320 -0.000 0.000 0.222 245 A C 2.027 179.434 177.584 -0.295 0.000 1.175 245 A CA 2.369 54.306 52.037 -0.168 0.000 0.651 245 A CB -0.723 18.203 19.000 -0.123 0.000 0.815 245 A HN 0.724 nan 8.150 nan 0.000 0.459 246 Q N -2.086 117.396 119.800 -0.529 0.000 2.291 246 Q HA -0.025 4.315 4.340 -0.000 0.000 0.205 246 Q C -0.253 174.914 176.000 -1.389 0.000 0.970 246 Q CA 0.896 56.075 55.803 -1.040 0.000 0.876 246 Q CB 0.002 27.835 28.738 -1.508 0.000 0.935 246 Q HN 0.763 nan 8.270 nan 0.000 0.455 247 F N -0.465 119.467 119.950 -0.030 0.000 2.688 247 F HA 0.360 4.887 4.527 -0.000 0.000 0.376 247 F C -0.638 175.153 175.800 -0.015 0.000 1.428 247 F CA -0.743 57.248 58.000 -0.015 0.000 1.156 247 F CB 0.779 39.772 39.000 -0.013 0.000 1.141 247 F HN -0.310 nan 8.300 nan 0.000 0.521 248 V N 2.248 122.171 119.914 0.015 0.000 2.531 248 V HA 0.477 4.597 4.120 -0.000 0.000 0.301 248 V C -0.877 175.224 176.094 0.012 0.000 1.034 248 V CA -0.826 61.487 62.300 0.022 0.000 0.865 248 V CB 2.612 34.430 31.823 -0.007 0.000 0.995 248 V HN 0.219 nan 8.190 nan 0.000 0.424 249 L N 6.852 128.092 121.223 0.029 0.000 2.282 249 L HA 0.659 4.999 4.340 -0.000 0.000 0.288 249 L C -0.010 176.875 176.870 0.026 0.000 1.033 249 L CA 0.255 55.111 54.840 0.027 0.000 0.807 249 L CB 1.103 43.187 42.059 0.043 0.000 1.209 249 L HN 0.595 nan 8.230 nan 0.000 0.423 250 R N 3.047 123.561 120.500 0.023 0.000 2.832 250 R HA 0.639 4.979 4.340 -0.000 0.000 0.271 250 R C 0.826 177.152 176.300 0.044 0.000 0.996 250 R CA -0.198 55.921 56.100 0.031 0.000 0.977 250 R CB 1.605 31.916 30.300 0.019 0.000 1.168 250 R HN 0.811 nan 8.270 nan 0.000 0.482 251 A N 0.727 123.581 122.820 0.058 0.000 1.972 251 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 251 A C 1.977 179.601 177.584 0.067 0.000 1.169 251 A CA 2.143 54.224 52.037 0.073 0.000 0.635 251 A CB -0.584 18.465 19.000 0.081 0.000 0.810 251 A HN 0.789 nan 8.150 nan 0.000 0.446 252 S N 0.074 115.805 115.700 0.051 0.000 2.447 252 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 252 S C 1.166 175.798 174.600 0.053 0.000 1.006 252 S CA 1.290 59.519 58.200 0.049 0.000 0.957 252 S CB -0.392 62.819 63.200 0.018 0.000 0.773 252 S HN 0.559 nan 8.310 nan 0.000 0.507 253 D N 1.874 122.294 120.400 0.034 0.000 2.234 253 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 253 D C 1.801 178.114 176.300 0.022 0.000 0.962 253 D CA 0.616 54.629 54.000 0.022 0.000 0.855 253 D CB -0.343 40.458 40.800 0.001 0.000 0.951 253 D HN 0.420 nan 8.370 nan 0.000 0.500 254 L N 0.616 121.842 121.223 0.005 0.000 2.450 254 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 254 L C 2.194 179.034 176.870 -0.050 0.000 1.149 254 L CA 0.365 55.155 54.840 -0.084 0.000 0.816 254 L CB -0.648 41.338 42.059 -0.121 0.000 0.932 254 L HN 0.102 nan 8.230 nan 0.000 0.449 255 H N 2.385 121.431 119.070 -0.041 0.000 2.312 255 H HA -0.272 4.284 4.556 -0.000 0.000 0.285 255 H C 1.638 176.953 175.328 -0.021 0.000 1.120 255 H CA 2.382 58.419 56.048 -0.017 0.000 1.179 255 H CB -0.020 29.733 29.762 -0.014 0.000 1.349 255 H HN 0.511 nan 8.280 nan 0.000 0.473 256 N N 0.202 118.825 118.700 -0.129 0.000 2.321 256 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 256 N C -0.465 174.972 175.510 -0.122 0.000 1.141 256 N CA 0.442 53.392 53.050 -0.166 0.000 0.864 256 N CB 0.105 38.590 38.487 -0.004 0.000 1.100 256 N HN 0.463 nan 8.380 nan 0.000 0.510 257 A N 0.854 123.586 122.820 -0.146 0.000 2.340 257 A HA 0.358 4.678 4.320 -0.000 0.000 0.268 257 A C 0.328 177.881 177.584 -0.052 0.000 1.100 257 A CA -0.551 51.396 52.037 -0.151 0.000 0.803 257 A CB 0.763 19.556 19.000 -0.345 0.000 1.043 257 A HN 0.266 nan 8.150 nan 0.000 0.488 258 K N 0.829 121.216 120.400 -0.022 0.000 2.440 258 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 258 K C 1.449 178.109 176.600 0.100 0.000 0.980 258 K CA 0.415 56.713 56.287 0.018 0.000 0.953 258 K CB 0.459 32.961 32.500 0.002 0.000 0.925 258 K HN 0.752 nan 8.250 nan 0.000 0.497 259 A N 2.790 125.636 122.820 0.042 0.000 1.892 259 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 259 A C 1.651 179.219 177.584 -0.027 0.000 1.188 259 A CA 2.126 54.167 52.037 0.007 0.000 0.631 259 A CB -0.723 18.253 19.000 -0.040 0.000 0.822 259 A HN 0.975 nan 8.150 nan 0.000 0.447 260 N N -0.833 117.842 118.700 -0.042 0.000 2.550 260 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 260 N C 0.744 176.217 175.510 -0.061 0.000 1.110 260 N CA 0.289 53.284 53.050 -0.091 0.000 0.912 260 N CB -0.311 38.117 38.487 -0.099 0.000 0.968 260 N HN 0.421 nan 8.380 nan 0.000 0.448 261 M N 1.923 121.553 119.600 0.050 0.000 2.269 261 M HA 0.052 4.532 4.480 -0.000 0.000 0.350 261 M C -0.692 175.683 176.300 0.125 0.000 1.429 261 M CA 0.569 55.911 55.300 0.070 0.000 1.063 261 M CB 0.423 33.041 32.600 0.029 0.000 1.841 261 M HN -0.063 nan 8.290 nan 0.000 0.455 262 K N 4.357 124.769 120.400 0.020 0.000 2.316 262 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 262 K C -1.294 175.368 176.600 0.104 0.000 0.934 262 K CA -0.696 55.602 56.287 0.018 0.000 0.802 262 K CB 2.091 34.497 32.500 -0.156 0.000 1.171 262 K HN 0.515 nan 8.250 nan 0.000 0.426 263 V N 4.351 124.372 119.914 0.179 0.000 2.370 263 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 263 V C 0.191 176.456 176.094 0.284 0.000 1.029 263 V CA -0.764 61.666 62.300 0.215 0.000 0.870 263 V CB 0.948 32.934 31.823 0.271 0.000 0.984 263 V HN 0.479 nan 8.190 nan 0.000 0.451 264 L N 4.419 125.760 121.223 0.197 0.000 2.319 264 L HA 0.751 5.091 4.340 -0.000 0.000 0.267 264 L C -0.667 176.149 176.870 -0.090 0.000 1.011 264 L CA -0.726 54.191 54.840 0.128 0.000 0.818 264 L CB 2.129 44.271 42.059 0.138 0.000 1.316 264 L HN 0.646 nan 8.230 nan 0.000 0.432 265 H N 1.487 120.406 119.070 -0.252 0.000 3.155 265 H HA 0.183 4.738 4.556 -0.000 0.000 0.328 265 H C -2.603 172.598 175.328 -0.212 0.000 1.059 265 H CA -1.067 54.770 56.048 -0.352 0.000 1.378 265 H CB 2.865 32.443 29.762 -0.307 0.000 1.998 265 H HN 0.188 nan 8.280 nan 0.000 0.480 266 P HA 0.012 nan 4.420 nan 0.000 0.220 266 P C -0.067 177.366 177.300 0.222 0.000 1.148 266 P CA 0.705 63.871 63.100 0.110 0.000 0.803 266 P CB 0.386 32.130 31.700 0.073 0.000 0.782 267 L N -4.554 116.936 121.223 0.446 0.000 0.585 267 L HA -0.118 4.222 4.340 -0.000 0.000 0.356 267 L C -2.405 174.561 176.870 0.160 0.000 1.004 267 L CA -1.046 53.893 54.840 0.165 0.000 1.223 267 L CB -1.626 40.473 42.059 0.067 0.000 0.012 267 L HN -0.067 nan 8.230 nan 0.000 0.091 268 P HA 0.265 nan 4.420 nan 0.000 0.271 268 P C -1.076 176.181 177.300 -0.072 0.000 1.220 268 P CA -0.353 62.755 63.100 0.013 0.000 0.768 268 P CB 0.642 32.366 31.700 0.039 0.000 0.848 269 R N 1.740 122.029 120.500 -0.352 0.000 2.532 269 R HA 0.564 4.904 4.340 -0.000 0.000 0.272 269 R C 0.453 176.654 176.300 -0.166 0.000 1.032 269 R CA -0.633 55.167 56.100 -0.500 0.000 1.089 269 R CB 0.366 30.148 30.300 -0.863 0.000 1.098 269 R HN 0.295 nan 8.270 nan 0.000 0.526 270 V N -3.277 116.597 119.914 -0.065 0.000 4.178 270 V HA 0.246 4.366 4.120 -0.000 0.000 0.173 270 V C 0.727 176.826 176.094 0.008 0.000 1.265 270 V CA 0.188 62.482 62.300 -0.009 0.000 1.269 270 V CB -0.150 31.692 31.823 0.031 0.000 1.466 270 V HN 0.629 nan 8.190 nan 0.000 0.573 271 D N 0.479 120.910 120.400 0.051 0.000 2.379 271 D HA 0.045 4.684 4.640 -0.000 0.000 0.218 271 D C 2.189 178.518 176.300 0.049 0.000 1.006 271 D CA 1.042 55.081 54.000 0.065 0.000 0.893 271 D CB 0.127 41.005 40.800 0.130 0.000 1.019 271 D HN 0.736 nan 8.370 nan 0.000 0.503 272 E N 0.739 120.975 120.200 0.060 0.000 2.160 272 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 272 E C 0.600 177.209 176.600 0.014 0.000 0.991 272 E CA 0.820 57.257 56.400 0.061 0.000 0.810 272 E CB 0.065 29.840 29.700 0.124 0.000 0.742 272 E HN 0.305 nan 8.360 nan 0.000 0.466 273 I N 1.578 122.110 120.570 -0.062 0.000 2.382 273 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 273 I C -0.008 176.076 176.117 -0.055 0.000 1.002 273 I CA -0.947 60.298 61.300 -0.092 0.000 1.135 273 I CB 1.728 39.551 38.000 -0.294 0.000 1.288 273 I HN 0.006 nan 8.210 nan 0.000 0.448 274 A N 3.892 126.713 122.820 0.002 0.000 2.425 274 A HA 0.257 4.576 4.320 -0.000 0.000 0.242 274 A C 1.487 179.100 177.584 0.049 0.000 1.077 274 A CA 0.159 52.210 52.037 0.024 0.000 0.781 274 A CB 0.240 19.260 19.000 0.033 0.000 1.020 274 A HN 0.886 nan 8.150 nan 0.000 0.494 275 T N -0.708 113.882 114.554 0.059 0.000 2.881 275 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 275 T C 0.999 175.763 174.700 0.107 0.000 1.068 275 T CA 1.555 63.711 62.100 0.093 0.000 1.131 275 T CB -0.492 68.424 68.868 0.081 0.000 0.871 275 T HN 0.793 nan 8.240 nan 0.000 0.479 276 D N 1.392 121.842 120.400 0.084 0.000 2.378 276 D HA -0.050 4.590 4.640 -0.000 0.000 0.222 276 D C 1.769 178.132 176.300 0.106 0.000 0.980 276 D CA 0.251 54.301 54.000 0.084 0.000 0.907 276 D CB -0.616 40.222 40.800 0.064 0.000 0.899 276 D HN 0.444 nan 8.370 nan 0.000 0.527 277 V N 0.883 120.876 119.914 0.131 0.000 2.649 277 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 277 V C 1.557 177.770 176.094 0.198 0.000 1.054 277 V CA 1.442 63.843 62.300 0.169 0.000 1.073 277 V CB -0.406 31.531 31.823 0.189 0.000 0.699 277 V HN 0.038 nan 8.190 nan 0.000 0.463 278 D N 0.400 120.932 120.400 0.219 0.000 2.221 278 D HA -0.163 4.476 4.640 -0.000 0.000 0.204 278 D C 2.005 178.376 176.300 0.119 0.000 0.982 278 D CA 1.009 55.127 54.000 0.197 0.000 0.857 278 D CB -0.185 40.778 40.800 0.272 0.000 0.934 278 D HN 0.258 nan 8.370 nan 0.000 0.475 279 K N -0.045 120.422 120.400 0.111 0.000 2.426 279 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 279 K C 0.445 177.091 176.600 0.077 0.000 1.028 279 K CA 0.112 56.448 56.287 0.082 0.000 1.047 279 K CB 0.120 32.663 32.500 0.072 0.000 0.821 279 K HN 0.283 nan 8.250 nan 0.000 0.513 280 T N -1.830 112.785 114.554 0.102 0.000 2.899 280 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 280 T C -1.741 172.999 174.700 0.067 0.000 1.004 280 T CA -1.721 60.444 62.100 0.107 0.000 1.043 280 T CB 1.341 70.332 68.868 0.204 0.000 1.013 280 T HN -0.132 nan 8.240 nan 0.000 0.518 281 P HA -0.024 nan 4.420 nan 0.000 0.233 281 P C 0.992 178.251 177.300 -0.068 0.000 1.167 281 P CA 0.783 63.841 63.100 -0.069 0.000 0.770 281 P CB -0.050 31.535 31.700 -0.193 0.000 0.837 282 H N 0.404 119.517 119.070 0.073 0.000 2.502 282 H HA 0.184 4.740 4.556 -0.000 0.000 0.283 282 H C 0.963 176.361 175.328 0.116 0.000 1.015 282 H CA 0.354 56.437 56.048 0.058 0.000 1.298 282 H CB -0.246 29.541 29.762 0.042 0.000 1.411 282 H HN 0.108 nan 8.280 nan 0.000 0.556 283 A N 0.909 123.846 122.820 0.195 0.000 2.491 283 A HA 0.006 4.326 4.320 -0.000 0.000 0.261 283 A C 0.247 177.802 177.584 -0.049 0.000 1.101 283 A CA -0.062 51.941 52.037 -0.056 0.000 0.772 283 A CB -0.345 18.521 19.000 -0.224 0.000 1.043 283 A HN 0.663 nan 8.150 nan 0.000 0.501 284 W N 3.558 124.592 121.300 -0.444 0.000 2.007 284 W HA 0.092 4.751 4.660 -0.000 0.000 0.301 284 W C 0.054 176.423 176.519 -0.251 0.000 0.887 284 W CA -0.076 57.104 57.345 -0.275 0.000 1.625 284 W CB 0.311 29.719 29.460 -0.086 0.000 1.078 284 W HN 1.088 nan 8.180 nan 0.000 0.502 285 Y N -1.768 118.490 120.300 -0.070 0.000 2.293 285 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 285 Y C 1.841 177.608 175.900 -0.222 0.000 1.137 285 Y CA 1.115 59.105 58.100 -0.184 0.000 1.202 285 Y CB -1.440 36.814 38.460 -0.344 0.000 0.990 285 Y HN -0.243 nan 8.280 nan 0.000 0.537 286 F N 0.772 120.640 119.950 -0.138 0.000 2.187 286 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 286 F C 2.213 177.895 175.800 -0.197 0.000 1.091 286 F CA 0.823 58.755 58.000 -0.112 0.000 1.308 286 F CB -0.990 37.922 39.000 -0.147 0.000 1.030 286 F HN 0.024 nan 8.300 nan 0.000 0.487 287 Q N 0.033 119.667 119.800 -0.276 0.000 2.291 287 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 287 Q C 2.184 178.105 176.000 -0.130 0.000 0.970 287 Q CA 1.225 56.773 55.803 -0.425 0.000 0.876 287 Q CB -0.438 27.536 28.738 -1.273 0.000 0.935 287 Q HN 0.537 nan 8.270 nan 0.000 0.455 288 Q N -0.101 119.695 119.800 -0.007 0.000 2.123 288 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 288 Q C 1.849 177.929 176.000 0.134 0.000 0.966 288 Q CA 1.227 57.123 55.803 0.156 0.000 0.845 288 Q CB -0.124 28.738 28.738 0.207 0.000 0.907 288 Q HN 0.391 nan 8.270 nan 0.000 0.439 289 A N 0.719 123.604 122.820 0.108 0.000 1.933 289 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 289 A C 2.272 179.886 177.584 0.049 0.000 1.175 289 A CA 1.531 53.625 52.037 0.096 0.000 0.628 289 A CB -1.188 17.892 19.000 0.133 0.000 0.814 289 A HN 0.597 nan 8.150 nan 0.000 0.444 290 G N -0.107 108.720 108.800 0.045 0.000 2.422 290 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 290 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 290 G C 1.305 176.213 174.900 0.014 0.000 1.146 290 G CA 0.992 46.097 45.100 0.009 0.000 0.769 290 G HN 0.519 nan 8.290 nan 0.000 0.547 291 N N 1.121 119.922 118.700 0.170 0.000 2.453 291 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 291 N C 2.257 177.847 175.510 0.134 0.000 1.041 291 N CA 0.960 54.218 53.050 0.347 0.000 0.900 291 N CB -0.502 38.291 38.487 0.510 0.000 0.961 291 N HN 0.306 nan 8.380 nan 0.000 0.443 292 G N 0.994 109.802 108.800 0.014 0.000 2.448 292 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 292 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 292 G C 1.410 176.181 174.900 -0.214 0.000 1.127 292 G CA 0.198 45.252 45.100 -0.078 0.000 0.766 292 G HN 0.194 nan 8.290 nan 0.000 0.552 293 I N 0.342 120.708 120.570 -0.341 0.000 2.286 293 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 293 I C 2.196 177.980 176.117 -0.556 0.000 1.115 293 I CA 0.874 61.856 61.300 -0.530 0.000 1.392 293 I CB -0.973 36.564 38.000 -0.770 0.000 1.065 293 I HN 0.131 nan 8.210 nan 0.000 0.418 294 F N 0.559 120.454 119.950 -0.092 0.000 2.473 294 F HA 0.186 4.712 4.527 -0.000 0.000 0.294 294 F C 2.460 178.087 175.800 -0.287 0.000 1.103 294 F CA 0.643 58.536 58.000 -0.177 0.000 1.442 294 F CB -1.051 37.834 39.000 -0.193 0.000 1.097 294 F HN -0.054 nan 8.300 nan 0.000 0.547 295 A N 0.368 123.093 122.820 -0.158 0.000 1.968 295 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 295 A C 2.287 179.795 177.584 -0.126 0.000 1.169 295 A CA 1.005 52.933 52.037 -0.181 0.000 0.638 295 A CB -0.453 18.482 19.000 -0.109 0.000 0.812 295 A HN 0.259 nan 8.150 nan 0.000 0.446 296 R N -0.651 119.743 120.500 -0.177 0.000 2.073 296 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 296 R C 2.462 178.727 176.300 -0.060 0.000 1.120 296 R CA 1.409 57.384 56.100 -0.208 0.000 0.967 296 R CB -0.292 29.718 30.300 -0.483 0.000 0.862 296 R HN 0.632 nan 8.270 nan 0.000 0.436 297 Q N 0.185 119.955 119.800 -0.050 0.000 2.061 297 Q HA -0.166 4.173 4.340 -0.000 0.000 0.204 297 Q C 2.251 178.269 176.000 0.030 0.000 0.984 297 Q CA 1.639 57.453 55.803 0.017 0.000 0.846 297 Q CB -0.213 28.555 28.738 0.049 0.000 0.902 297 Q HN 0.356 nan 8.270 nan 0.000 0.421 298 A N 0.911 123.734 122.820 0.005 0.000 1.892 298 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 298 A C 2.023 179.625 177.584 0.030 0.000 1.188 298 A CA 1.425 53.464 52.037 0.002 0.000 0.631 298 A CB -0.733 18.237 19.000 -0.049 0.000 0.822 298 A HN 0.285 nan 8.150 nan 0.000 0.447 299 L N -0.477 120.768 121.223 0.038 0.000 2.017 299 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 299 L C 2.536 179.456 176.870 0.084 0.000 1.073 299 L CA 1.657 56.539 54.840 0.071 0.000 0.745 299 L CB -0.907 41.214 42.059 0.103 0.000 0.894 299 L HN 0.430 nan 8.230 nan 0.000 0.432 300 L N -1.409 119.873 121.223 0.098 0.000 2.056 300 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 300 L C 2.597 179.512 176.870 0.075 0.000 1.078 300 L CA 1.119 56.015 54.840 0.094 0.000 0.749 300 L CB -0.800 41.323 42.059 0.108 0.000 0.901 300 L HN 0.276 nan 8.230 nan 0.000 0.433 301 A N 0.211 123.072 122.820 0.068 0.000 1.877 301 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 301 A C 2.241 179.873 177.584 0.079 0.000 1.186 301 A CA 1.473 53.548 52.037 0.064 0.000 0.620 301 A CB -0.681 18.350 19.000 0.051 0.000 0.822 301 A HN 0.356 nan 8.150 nan 0.000 0.443 302 L N -0.782 120.487 121.223 0.077 0.000 2.109 302 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 302 L C 2.397 179.346 176.870 0.130 0.000 1.086 302 L CA 0.721 55.618 54.840 0.095 0.000 0.760 302 L CB -0.364 41.740 42.059 0.075 0.000 0.910 302 L HN 0.231 nan 8.230 nan 0.000 0.437 303 V N -0.209 119.757 119.914 0.085 0.000 2.591 303 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 303 V C 2.063 178.166 176.094 0.014 0.000 1.053 303 V CA 1.295 63.610 62.300 0.024 0.000 1.068 303 V CB 0.007 31.826 31.823 -0.007 0.000 0.689 303 V HN 0.347 nan 8.190 nan 0.000 0.462 304 L N -0.886 120.395 121.223 0.097 0.000 2.463 304 L HA 0.200 4.540 4.340 -0.000 0.000 0.219 304 L C 0.411 177.451 176.870 0.283 0.000 1.088 304 L CA 0.267 55.185 54.840 0.129 0.000 0.849 304 L CB -0.077 42.030 42.059 0.080 0.000 1.012 304 L HN 0.280 nan 8.230 nan 0.000 0.468 305 N N -0.134 118.718 118.700 0.253 0.000 2.419 305 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 305 N C 0.762 176.285 175.510 0.023 0.000 1.006 305 N CA -0.206 52.932 53.050 0.147 0.000 0.923 305 N CB 1.400 39.925 38.487 0.064 0.000 1.140 305 N HN -0.063 nan 8.380 nan 0.000 0.488 306 R N 1.293 121.571 120.500 -0.370 0.000 2.148 306 R HA 0.007 4.347 4.340 -0.000 0.000 0.227 306 R C -0.674 175.417 176.300 -0.348 0.000 1.103 306 R CA 1.211 56.791 56.100 -0.866 0.000 0.983 306 R CB 0.232 30.030 30.300 -0.836 0.000 0.874 306 R HN 0.618 nan 8.270 nan 0.000 0.451 307 D N -0.394 119.902 120.400 -0.173 0.000 2.859 307 D HA 0.226 4.866 4.640 -0.000 0.000 0.223 307 D C -1.262 175.013 176.300 -0.041 0.000 1.218 307 D CA -0.494 53.452 54.000 -0.090 0.000 0.850 307 D CB 2.137 42.886 40.800 -0.085 0.000 1.656 307 D HN 0.014 nan 8.370 nan 0.000 0.484 308 L N 1.351 122.564 121.223 -0.017 0.000 2.313 308 L HA 0.324 4.664 4.340 -0.000 0.000 0.283 308 L C 0.628 177.496 176.870 -0.003 0.000 1.013 308 L CA -0.863 53.976 54.840 -0.002 0.000 0.816 308 L CB 2.149 44.215 42.059 0.013 0.000 1.236 308 L HN 0.204 nan 8.230 nan 0.000 0.419 309 V N 4.790 124.703 119.914 -0.003 0.000 3.219 309 V HA 0.146 4.266 4.120 -0.000 0.000 0.377 309 V C 0.676 176.772 176.094 0.003 0.000 1.275 309 V CA 0.095 62.394 62.300 -0.002 0.000 1.366 309 V CB -1.128 30.692 31.823 -0.004 0.000 1.282 309 V HN 0.503 nan 8.190 nan 0.000 0.487 310 L N 0.000 121.227 121.223 0.006 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.845 54.840 0.009 0.000 0.813 310 L CB 0.000 42.066 42.059 0.012 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502