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 1r0b_1_F 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 N N 2.597 121.306 118.700 0.015 0.000 2.415 2 N HA 0.397 5.136 4.740 -0.003 0.000 0.248 2 N C -1.879 173.682 175.510 0.085 0.000 1.271 2 N CA -0.853 52.227 53.050 0.049 0.000 0.913 2 N CB 0.230 38.747 38.487 0.051 0.000 1.129 2 N HN 0.195 nan 8.380 nan 0.000 0.444 3 P HA -0.160 nan 4.420 nan 0.000 0.219 3 P C 0.330 177.668 177.300 0.064 0.000 1.145 3 P CA 1.294 64.427 63.100 0.056 0.000 0.813 3 P CB 0.127 31.853 31.700 0.043 0.000 0.771 4 L N -4.598 116.675 121.223 0.084 0.000 2.906 4 L HA 0.199 4.537 4.340 -0.003 0.000 0.255 4 L C 0.507 177.435 176.870 0.096 0.000 1.166 4 L CA -0.787 54.098 54.840 0.075 0.000 0.977 4 L CB -0.210 41.893 42.059 0.072 0.000 1.313 4 L HN -0.075 nan 8.230 nan 0.000 0.549 5 Y N 2.622 122.922 120.300 0.000 0.000 2.717 5 Y HA -0.101 4.447 4.550 -0.002 0.000 0.330 5 Y C 1.258 177.144 175.900 -0.024 0.000 1.217 5 Y CA 0.091 58.188 58.100 -0.005 0.000 1.506 5 Y CB 0.334 38.792 38.460 -0.003 0.000 1.268 5 Y HN 0.199 nan 8.280 nan 0.000 0.561 6 Q N 1.373 120.769 119.800 -0.674 0.000 2.377 6 Q HA -0.287 4.051 4.340 -0.003 0.000 0.234 6 Q C -0.383 175.396 176.000 -0.368 0.000 0.847 6 Q CA 1.250 56.691 55.803 -0.602 0.000 1.280 6 Q CB -0.912 27.355 28.738 -0.786 0.000 1.717 6 Q HN 0.628 nan 8.270 nan 0.000 0.579 7 K N 1.052 121.313 120.400 -0.232 0.000 2.154 7 K HA 0.279 4.597 4.320 -0.003 0.000 0.264 7 K C 0.267 176.772 176.600 -0.159 0.000 1.008 7 K CA -0.369 55.797 56.287 -0.202 0.000 0.937 7 K CB 0.488 32.946 32.500 -0.070 0.000 1.002 7 K HN 0.104 nan 8.250 nan 0.000 0.469 8 H N 1.708 120.767 119.070 -0.019 0.000 2.582 8 H HA 0.205 4.759 4.556 -0.002 0.000 0.345 8 H C 0.090 175.425 175.328 0.011 0.000 1.104 8 H CA -0.163 55.880 56.048 -0.008 0.000 1.390 8 H CB 0.798 30.549 29.762 -0.018 0.000 1.461 8 H HN 0.208 nan 8.280 nan 0.000 0.551 9 I N 5.191 125.857 120.570 0.161 0.000 2.557 9 I HA 0.014 4.182 4.170 -0.003 0.000 0.277 9 I C 0.770 176.940 176.117 0.088 0.000 1.106 9 I CA -0.079 61.291 61.300 0.116 0.000 1.180 9 I CB 0.266 38.342 38.000 0.127 0.000 1.392 9 I HN 0.476 nan 8.210 nan 0.000 0.506 10 I N 1.392 122.002 120.570 0.068 0.000 3.445 10 I HA 0.128 4.296 4.170 -0.003 0.000 0.288 10 I C 1.016 177.157 176.117 0.040 0.000 1.198 10 I CA 0.726 62.044 61.300 0.029 0.000 1.417 10 I CB 0.111 38.105 38.000 -0.009 0.000 1.205 10 I HN 0.407 nan 8.210 nan 0.000 0.448 11 S N 0.622 116.353 115.700 0.052 0.000 2.548 11 S HA 0.445 4.914 4.470 -0.003 0.000 0.276 11 S C 0.711 175.353 174.600 0.070 0.000 1.129 11 S CA -0.585 57.651 58.200 0.059 0.000 0.931 11 S CB 1.450 64.672 63.200 0.037 0.000 1.068 11 S HN 0.030 nan 8.310 nan 0.000 0.480 12 I N 4.052 124.672 120.570 0.084 0.000 2.567 12 I HA -0.108 4.061 4.170 -0.003 0.000 0.257 12 I C 2.134 178.289 176.117 0.064 0.000 1.184 12 I CA 1.211 62.562 61.300 0.084 0.000 1.451 12 I CB -1.235 36.821 38.000 0.093 0.000 1.089 12 I HN 0.793 nan 8.210 nan 0.000 0.441 13 N N 0.637 119.370 118.700 0.056 0.000 2.520 13 N HA -0.133 4.605 4.740 -0.003 0.000 0.185 13 N C 0.525 176.052 175.510 0.028 0.000 1.068 13 N CA 0.523 53.597 53.050 0.040 0.000 0.911 13 N CB 0.259 38.769 38.487 0.039 0.000 0.961 13 N HN 0.300 nan 8.380 nan 0.000 0.446 14 D N 0.194 120.614 120.400 0.033 0.000 2.402 14 D HA 0.148 4.787 4.640 -0.003 0.000 0.216 14 D C -0.198 176.120 176.300 0.031 0.000 1.128 14 D CA 0.161 54.177 54.000 0.027 0.000 0.833 14 D CB 0.921 41.738 40.800 0.029 0.000 0.971 14 D HN 0.258 nan 8.370 nan 0.000 0.503 15 L N 0.552 121.796 121.223 0.035 0.000 2.333 15 L HA 0.370 4.709 4.340 -0.003 0.000 0.269 15 L C 0.565 177.446 176.870 0.017 0.000 1.010 15 L CA -0.804 54.057 54.840 0.035 0.000 0.818 15 L CB 2.041 44.133 42.059 0.055 0.000 1.306 15 L HN -0.155 nan 8.230 nan 0.000 0.430 16 S N 0.294 115.997 115.700 0.006 0.000 2.690 16 S HA 0.361 4.830 4.470 -0.003 0.000 0.291 16 S C 0.718 175.289 174.600 -0.048 0.000 1.138 16 S CA -0.714 57.471 58.200 -0.024 0.000 1.013 16 S CB 2.034 65.221 63.200 -0.022 0.000 1.053 16 S HN 0.714 nan 8.310 nan 0.000 0.539 17 R N 1.004 121.430 120.500 -0.124 0.000 2.133 17 R HA -0.179 4.159 4.340 -0.003 0.000 0.247 17 R C 0.996 177.234 176.300 -0.103 0.000 1.151 17 R CA 2.566 58.526 56.100 -0.233 0.000 0.971 17 R CB -1.039 29.033 30.300 -0.381 0.000 0.866 17 R HN 0.804 nan 8.270 nan 0.000 0.447 18 D N 0.390 120.756 120.400 -0.057 0.000 2.104 18 D HA -0.160 4.478 4.640 -0.003 0.000 0.194 18 D C 1.400 177.716 176.300 0.026 0.000 0.994 18 D CA 1.690 55.685 54.000 -0.008 0.000 0.830 18 D CB -0.295 40.502 40.800 -0.005 0.000 0.959 18 D HN 0.310 nan 8.370 nan 0.000 0.452 19 D N 0.276 120.692 120.400 0.027 0.000 2.108 19 D HA -0.154 4.485 4.640 -0.003 0.000 0.190 19 D C 2.398 178.745 176.300 0.078 0.000 0.995 19 D CA 0.760 54.790 54.000 0.051 0.000 0.834 19 D CB -0.470 40.359 40.800 0.048 0.000 0.967 19 D HN 0.197 nan 8.370 nan 0.000 0.446 20 L N 0.903 122.182 121.223 0.093 0.000 1.978 20 L HA -0.263 4.076 4.340 -0.003 0.000 0.218 20 L C 2.252 179.222 176.870 0.168 0.000 1.075 20 L CA 1.469 56.397 54.840 0.148 0.000 0.767 20 L CB -0.779 41.404 42.059 0.206 0.000 0.890 20 L HN 0.101 nan 8.230 nan 0.000 0.434 21 N N -0.300 118.503 118.700 0.171 0.000 2.091 21 N HA -0.263 4.475 4.740 -0.003 0.000 0.193 21 N C 1.783 177.370 175.510 0.129 0.000 1.021 21 N CA 1.205 54.358 53.050 0.172 0.000 0.862 21 N CB -0.187 38.385 38.487 0.140 0.000 1.018 21 N HN 0.166 nan 8.380 nan 0.000 0.429 22 L N 1.300 122.583 121.223 0.100 0.000 2.012 22 L HA -0.139 4.200 4.340 -0.003 0.000 0.210 22 L C 2.024 178.949 176.870 0.092 0.000 1.073 22 L CA 1.465 56.355 54.840 0.083 0.000 0.748 22 L CB -0.725 41.374 42.059 0.067 0.000 0.891 22 L HN -0.039 nan 8.230 nan 0.000 0.431 23 V N -0.099 119.875 119.914 0.101 0.000 2.233 23 V HA -0.352 3.767 4.120 -0.003 0.000 0.247 23 V C 2.664 178.829 176.094 0.119 0.000 1.050 23 V CA 2.238 64.596 62.300 0.098 0.000 1.010 23 V CB -0.771 31.114 31.823 0.104 0.000 0.637 23 V HN 0.479 nan 8.190 nan 0.000 0.444 24 L N -0.026 121.298 121.223 0.169 0.000 2.021 24 L HA -0.285 4.053 4.340 -0.003 0.000 0.215 24 L C 2.770 179.768 176.870 0.212 0.000 1.074 24 L CA 1.833 56.822 54.840 0.249 0.000 0.760 24 L CB -1.014 41.194 42.059 0.248 0.000 0.889 24 L HN 0.423 nan 8.230 nan 0.000 0.433 25 A N -0.059 122.849 122.820 0.146 0.000 1.852 25 A HA -0.294 4.024 4.320 -0.003 0.000 0.217 25 A C 2.337 179.980 177.584 0.099 0.000 1.215 25 A CA 2.865 54.968 52.037 0.110 0.000 0.641 25 A CB -1.305 17.744 19.000 0.083 0.000 0.838 25 A HN 0.414 nan 8.150 nan 0.000 0.450 26 T N 0.435 115.036 114.554 0.078 0.000 2.649 26 T HA -0.216 4.132 4.350 -0.003 0.000 0.268 26 T C 2.127 176.855 174.700 0.047 0.000 1.036 26 T CA 2.373 64.506 62.100 0.055 0.000 1.157 26 T CB -0.719 68.177 68.868 0.047 0.000 0.861 26 T HN 0.736 nan 8.240 nan 0.000 0.445 27 A N 1.385 124.236 122.820 0.052 0.000 1.948 27 A HA 0.048 4.367 4.320 -0.003 0.000 0.220 27 A C 2.625 180.244 177.584 0.059 0.000 1.177 27 A CA 2.093 54.118 52.037 -0.019 0.000 0.636 27 A CB -1.185 17.720 19.000 -0.158 0.000 0.815 27 A HN 0.565 nan 8.150 nan 0.000 0.449 28 A N -0.309 122.620 122.820 0.181 0.000 1.842 28 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 28 A C 2.126 179.733 177.584 0.040 0.000 1.206 28 A CA 2.008 54.141 52.037 0.160 0.000 0.630 28 A CB -0.455 18.615 19.000 0.117 0.000 0.839 28 A HN 0.326 nan 8.150 nan 0.000 0.447 29 K N -0.535 119.881 120.400 0.026 0.000 2.217 29 K HA 0.130 4.448 4.320 -0.003 0.000 0.202 29 K C 1.891 178.481 176.600 -0.016 0.000 1.051 29 K CA 0.558 56.845 56.287 0.001 0.000 0.952 29 K CB -0.501 32.005 32.500 0.010 0.000 0.736 29 K HN 0.538 nan 8.250 nan 0.000 0.453 30 L N 0.890 122.105 121.223 -0.013 0.000 2.191 30 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 30 L C 2.435 179.283 176.870 -0.037 0.000 1.103 30 L CA 1.154 55.990 54.840 -0.006 0.000 0.769 30 L CB -0.125 41.942 42.059 0.013 0.000 0.908 30 L HN 0.138 nan 8.230 nan 0.000 0.438 31 K N -0.489 119.818 120.400 -0.154 0.000 2.365 31 K HA -0.050 4.269 4.320 -0.003 0.000 0.197 31 K C 1.757 178.225 176.600 -0.219 0.000 1.042 31 K CA 0.861 56.902 56.287 -0.410 0.000 0.987 31 K CB 0.246 32.258 32.500 -0.814 0.000 0.779 31 K HN 0.274 nan 8.250 nan 0.000 0.484 32 A N 0.780 123.536 122.820 -0.107 0.000 1.909 32 A HA 0.101 4.420 4.320 -0.003 0.000 0.209 32 A C 0.162 177.731 177.584 -0.024 0.000 1.247 32 A CA 0.457 52.461 52.037 -0.056 0.000 0.660 32 A CB 0.045 19.024 19.000 -0.036 0.000 0.910 32 A HN 0.274 nan 8.150 nan 0.000 0.465 33 N N 0.829 119.520 118.700 -0.014 0.000 2.800 33 N HA 0.442 5.181 4.740 -0.003 0.000 0.240 33 N C -3.037 172.477 175.510 0.007 0.000 1.096 33 N CA -1.190 51.860 53.050 -0.001 0.000 0.877 33 N CB 1.041 39.528 38.487 0.001 0.000 1.138 33 N HN 0.179 nan 8.380 nan 0.000 0.509 34 P HA -0.001 nan 4.420 nan 0.000 0.270 34 P C -0.620 176.694 177.300 0.023 0.000 1.221 34 P CA 0.092 63.209 63.100 0.030 0.000 0.788 34 P CB 0.563 32.287 31.700 0.041 0.000 0.904 35 Q N 1.177 120.993 119.800 0.026 0.000 3.484 35 Q HA 0.171 4.509 4.340 -0.003 0.000 0.255 35 Q C -2.070 173.943 176.000 0.021 0.000 0.909 35 Q CA -1.264 54.550 55.803 0.018 0.000 0.774 35 Q CB 0.946 29.692 28.738 0.014 0.000 1.431 35 Q HN 0.301 nan 8.270 nan 0.000 0.423 36 P HA -0.192 nan 4.420 nan 0.000 0.229 36 P C 0.281 177.596 177.300 0.025 0.000 1.147 36 P CA 1.380 64.497 63.100 0.028 0.000 0.766 36 P CB 0.312 32.027 31.700 0.025 0.000 0.775 37 E N -2.909 117.299 120.200 0.014 0.000 2.743 37 E HA 0.104 4.452 4.350 -0.003 0.000 0.222 37 E C 1.223 177.818 176.600 -0.008 0.000 0.959 37 E CA -0.290 56.111 56.400 0.001 0.000 1.198 37 E CB -0.486 29.206 29.700 -0.014 0.000 1.100 37 E HN 0.118 nan 8.360 nan 0.000 0.518 38 L N 0.530 121.756 121.223 0.005 0.000 2.081 38 L HA -0.101 4.237 4.340 -0.003 0.000 0.212 38 L C 0.977 177.853 176.870 0.009 0.000 1.080 38 L CA 1.911 56.754 54.840 0.005 0.000 0.754 38 L CB -0.069 41.999 42.059 0.015 0.000 0.893 38 L HN 0.084 nan 8.230 nan 0.000 0.433 39 L N -0.414 120.822 121.223 0.021 0.000 2.892 39 L HA 0.190 4.529 4.340 -0.003 0.000 0.251 39 L C 1.374 178.270 176.870 0.043 0.000 1.339 39 L CA -0.200 54.662 54.840 0.037 0.000 0.900 39 L CB 0.227 42.315 42.059 0.050 0.000 1.246 39 L HN 0.123 nan 8.230 nan 0.000 0.524 40 K N 0.213 120.614 120.400 0.001 0.000 2.026 40 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 40 K C 0.948 177.635 176.600 0.144 0.000 1.048 40 K CA 1.491 57.778 56.287 0.001 0.000 0.929 40 K CB 0.089 32.493 32.500 -0.160 0.000 0.713 40 K HN 0.572 nan 8.250 nan 0.000 0.439 41 H N -0.080 119.016 119.070 0.044 0.000 2.524 41 H HA 0.168 4.723 4.556 -0.002 0.000 0.299 41 H C -0.519 174.838 175.328 0.049 0.000 1.074 41 H CA -0.734 55.340 56.048 0.044 0.000 1.115 41 H CB 0.578 30.364 29.762 0.040 0.000 1.522 41 H HN -0.092 nan 8.280 nan 0.000 0.543 42 K N 1.518 122.015 120.400 0.162 0.000 2.118 42 K HA 0.418 4.737 4.320 -0.003 0.000 0.254 42 K C -0.540 176.117 176.600 0.095 0.000 0.961 42 K CA -0.804 55.552 56.287 0.115 0.000 0.876 42 K CB 3.061 35.619 32.500 0.096 0.000 1.077 42 K HN -0.100 nan 8.250 nan 0.000 0.440 43 V N 4.213 124.176 119.914 0.082 0.000 2.419 43 V HA 0.367 4.485 4.120 -0.003 0.000 0.287 43 V C -0.207 175.928 176.094 0.068 0.000 1.017 43 V CA -0.721 61.622 62.300 0.070 0.000 0.844 43 V CB 1.227 33.092 31.823 0.069 0.000 1.011 43 V HN 0.585 nan 8.190 nan 0.000 0.429 44 I N 3.653 124.255 120.570 0.054 0.000 2.428 44 I HA 0.673 4.842 4.170 -0.003 0.000 0.296 44 I C 0.710 176.853 176.117 0.043 0.000 0.985 44 I CA -0.458 60.877 61.300 0.058 0.000 1.260 44 I CB 1.744 39.787 38.000 0.073 0.000 1.389 44 I HN 0.628 nan 8.210 nan 0.000 0.484 45 A N 4.089 126.935 122.820 0.043 0.000 2.289 45 A HA 0.423 4.742 4.320 -0.003 0.000 0.298 45 A C 0.035 177.597 177.584 -0.036 0.000 1.208 45 A CA -0.240 51.803 52.037 0.011 0.000 0.845 45 A CB 0.692 19.714 19.000 0.037 0.000 1.125 45 A HN 0.622 nan 8.150 nan 0.000 0.517 46 S N 2.128 117.774 115.700 -0.090 0.000 2.505 46 S HA 0.369 4.837 4.470 -0.003 0.000 0.280 46 S C -0.697 173.749 174.600 -0.256 0.000 1.197 46 S CA -0.484 57.674 58.200 -0.071 0.000 1.138 46 S CB -0.650 62.509 63.200 -0.068 0.000 1.010 46 S HN 0.713 nan 8.310 nan 0.000 0.480 47 C N 5.810 124.912 119.300 -0.330 0.000 2.203 47 C HA 0.526 4.985 4.460 -0.003 0.000 0.325 47 C C -0.503 174.204 174.990 -0.472 0.000 1.156 47 C CA -0.787 57.730 59.018 -0.834 0.000 1.597 47 C CB -1.731 25.741 27.740 -0.446 0.000 2.148 47 C HN 0.768 nan 8.230 nan 0.000 0.472 48 F N 3.022 122.567 119.950 -0.675 0.000 2.325 48 F HA 0.387 4.912 4.527 -0.003 0.000 0.369 48 F C 0.492 176.201 175.800 -0.152 0.000 1.095 48 F CA -1.105 56.743 58.000 -0.253 0.000 1.082 48 F CB 0.401 39.292 39.000 -0.181 0.000 1.289 48 F HN 0.540 nan 8.300 nan 0.000 0.462 49 F N 0.589 120.603 119.950 0.107 0.000 2.773 49 F HA 0.150 4.676 4.527 -0.003 0.000 0.304 49 F C 0.914 176.692 175.800 -0.038 0.000 1.129 49 F CA 0.060 58.088 58.000 0.047 0.000 1.378 49 F CB -0.111 38.791 39.000 -0.162 0.000 1.095 49 F HN 0.355 nan 8.300 nan 0.000 0.565 50 E N -0.136 120.157 120.200 0.155 0.000 2.416 50 E HA 0.703 5.051 4.350 -0.003 0.000 0.273 50 E C -0.820 175.873 176.600 0.156 0.000 0.935 50 E CA -1.111 55.354 56.400 0.108 0.000 0.784 50 E CB 1.788 31.525 29.700 0.062 0.000 1.301 50 E HN -0.036 nan 8.360 nan 0.000 0.454 51 A N 1.273 124.160 122.820 0.111 0.000 2.425 51 A HA 0.540 4.858 4.320 -0.003 0.000 0.242 51 A C -0.291 177.380 177.584 0.145 0.000 1.077 51 A CA 0.549 52.650 52.037 0.105 0.000 0.781 51 A CB 0.580 19.620 19.000 0.066 0.000 1.020 51 A HN 0.456 nan 8.150 nan 0.000 0.494 52 S N -0.076 115.694 115.700 0.117 0.000 2.709 52 S HA 0.377 4.846 4.470 -0.003 0.000 0.305 52 S C 0.123 174.744 174.600 0.036 0.000 0.974 52 S CA 0.147 58.424 58.200 0.128 0.000 0.837 52 S CB 0.452 63.824 63.200 0.286 0.000 1.032 52 S HN 0.820 nan 8.310 nan 0.000 0.461 53 T N 4.052 118.635 114.554 0.048 0.000 3.111 53 T HA 0.211 4.559 4.350 -0.003 0.000 0.236 53 T C 1.811 176.527 174.700 0.027 0.000 0.984 53 T CA 0.432 62.541 62.100 0.016 0.000 1.195 53 T CB -0.177 68.710 68.868 0.031 0.000 0.929 53 T HN 0.572 nan 8.240 nan 0.000 0.431 54 R N 1.031 121.576 120.500 0.076 0.000 2.082 54 R HA -0.024 4.314 4.340 -0.003 0.000 0.228 54 R C 2.688 179.069 176.300 0.136 0.000 1.140 54 R CA 1.934 58.091 56.100 0.096 0.000 0.920 54 R CB -0.911 29.462 30.300 0.120 0.000 0.828 54 R HN 0.220 nan 8.270 nan 0.000 0.430 55 T N 0.517 115.205 114.554 0.223 0.000 2.760 55 T HA -0.220 4.128 4.350 -0.003 0.000 0.269 55 T C 1.744 176.649 174.700 0.341 0.000 1.047 55 T CA 1.605 63.920 62.100 0.359 0.000 1.139 55 T CB -0.178 68.959 68.868 0.447 0.000 0.855 55 T HN 0.261 nan 8.240 nan 0.000 0.471 56 R N 0.008 120.522 120.500 0.023 0.000 2.090 56 R HA 0.196 4.535 4.340 -0.003 0.000 0.219 56 R C 2.327 178.535 176.300 -0.153 0.000 1.100 56 R CA 0.438 56.285 56.100 -0.423 0.000 0.991 56 R CB -0.105 29.500 30.300 -1.158 0.000 0.893 56 R HN 0.333 nan 8.270 nan 0.000 0.443 57 L N 0.577 121.751 121.223 -0.081 0.000 2.044 57 L HA -0.107 4.231 4.340 -0.003 0.000 0.205 57 L C 2.608 179.481 176.870 0.005 0.000 1.075 57 L CA 1.549 56.365 54.840 -0.039 0.000 0.747 57 L CB -0.525 41.514 42.059 -0.034 0.000 0.903 57 L HN 0.324 nan 8.230 nan 0.000 0.435 58 S N -0.295 115.423 115.700 0.030 0.000 2.368 58 S HA -0.212 4.257 4.470 -0.003 0.000 0.225 58 S C 1.975 176.569 174.600 -0.011 0.000 1.030 58 S CA 0.848 59.044 58.200 -0.008 0.000 0.999 58 S CB -0.873 62.324 63.200 -0.005 0.000 0.844 58 S HN 0.273 nan 8.310 nan 0.000 0.459 59 F N 2.347 122.295 119.950 -0.004 0.000 2.051 59 F HA -0.051 4.475 4.527 -0.002 0.000 0.296 59 F C 2.756 178.535 175.800 -0.035 0.000 1.122 59 F CA 2.107 60.117 58.000 0.016 0.000 1.201 59 F CB -0.290 38.769 39.000 0.099 0.000 0.978 59 F HN 0.226 nan 8.300 nan 0.000 0.472 60 E N -0.923 119.373 120.200 0.159 0.000 2.077 60 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 60 E C 2.081 178.638 176.600 -0.072 0.000 0.989 60 E CA 1.778 58.180 56.400 0.003 0.000 0.800 60 E CB -0.310 29.360 29.700 -0.050 0.000 0.746 60 E HN 0.375 nan 8.360 nan 0.000 0.452 61 T N 0.630 115.178 114.554 -0.010 0.000 2.607 61 T HA -0.194 4.155 4.350 -0.003 0.000 0.267 61 T C 2.117 176.807 174.700 -0.017 0.000 1.049 61 T CA 1.485 63.599 62.100 0.023 0.000 1.162 61 T CB -0.374 68.491 68.868 -0.005 0.000 0.863 61 T HN 0.067 nan 8.240 nan 0.000 0.424 62 S N 1.268 116.918 115.700 -0.084 0.000 2.393 62 S HA -0.245 4.224 4.470 -0.003 0.000 0.235 62 S C 2.088 176.644 174.600 -0.074 0.000 1.061 62 S CA 1.914 60.043 58.200 -0.118 0.000 1.129 62 S CB -0.573 62.482 63.200 -0.242 0.000 1.011 62 S HN 0.406 nan 8.310 nan 0.000 0.436 63 M N 0.129 119.672 119.600 -0.096 0.000 2.195 63 M HA -0.175 4.303 4.480 -0.003 0.000 0.260 63 M C 1.969 178.225 176.300 -0.074 0.000 1.066 63 M CA 1.418 56.660 55.300 -0.096 0.000 1.089 63 M CB -0.392 32.126 32.600 -0.137 0.000 1.377 63 M HN 0.339 nan 8.290 nan 0.000 0.411 64 H N -0.691 118.384 119.070 0.008 0.000 2.415 64 H HA 0.110 4.664 4.556 -0.003 0.000 0.297 64 H C 2.049 177.381 175.328 0.007 0.000 1.048 64 H CA 0.948 57.002 56.048 0.010 0.000 1.365 64 H CB -0.063 29.701 29.762 0.003 0.000 1.421 64 H HN 0.206 nan 8.280 nan 0.000 0.533 65 R N 0.778 121.350 120.500 0.119 0.000 2.241 65 R HA -0.010 4.328 4.340 -0.003 0.000 0.224 65 R C 1.475 177.810 176.300 0.058 0.000 1.101 65 R CA 0.374 56.516 56.100 0.070 0.000 0.995 65 R CB -0.363 29.963 30.300 0.043 0.000 0.870 65 R HN 0.332 nan 8.270 nan 0.000 0.463 66 L N -0.289 120.966 121.223 0.054 0.000 2.818 66 L HA 0.239 4.578 4.340 -0.003 0.000 0.243 66 L C 0.735 177.639 176.870 0.056 0.000 1.185 66 L CA 0.076 54.941 54.840 0.042 0.000 0.988 66 L CB 0.190 42.265 42.059 0.026 0.000 1.292 66 L HN 0.250 nan 8.230 nan 0.000 0.519 67 G N 1.005 109.855 108.800 0.084 0.000 2.203 67 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.263 67 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.263 67 G C 0.353 175.324 174.900 0.118 0.000 1.012 67 G CA 0.429 45.589 45.100 0.100 0.000 0.749 67 G HN 0.533 nan 8.290 nan 0.000 0.512 68 A N -0.501 122.385 122.820 0.110 0.000 2.295 68 A HA 0.880 5.199 4.320 -0.003 0.000 0.318 68 A C 0.698 178.337 177.584 0.092 0.000 1.134 68 A CA 0.523 52.612 52.037 0.087 0.000 0.827 68 A CB 1.033 20.059 19.000 0.043 0.000 1.136 68 A HN 0.891 nan 8.150 nan 0.000 0.493 69 S N -0.782 114.970 115.700 0.087 0.000 2.669 69 S HA 0.619 5.087 4.470 -0.003 0.000 0.270 69 S C -0.289 174.313 174.600 0.003 0.000 1.225 69 S CA -0.488 57.769 58.200 0.095 0.000 0.991 69 S CB 1.261 64.518 63.200 0.095 0.000 0.987 69 S HN 0.690 nan 8.310 nan 0.000 0.552 70 V N 1.324 121.245 119.914 0.011 0.000 2.841 70 V HA 0.758 4.877 4.120 -0.003 0.000 0.310 70 V C -0.724 175.378 176.094 0.014 0.000 1.090 70 V CA -0.823 61.461 62.300 -0.027 0.000 0.930 70 V CB 1.588 33.349 31.823 -0.105 0.000 1.014 70 V HN 0.804 nan 8.190 nan 0.000 0.425 71 V N 0.371 120.290 119.914 0.007 0.000 2.932 71 V HA 1.132 5.250 4.120 -0.003 0.000 0.307 71 V C -0.083 176.005 176.094 -0.011 0.000 1.147 71 V CA 0.345 62.656 62.300 0.018 0.000 0.951 71 V CB 1.269 33.118 31.823 0.045 0.000 1.031 71 V HN 1.519 nan 8.190 nan 0.000 0.426 72 G N 2.589 111.380 108.800 -0.015 0.000 2.392 72 G HA2 0.704 4.663 3.960 -0.003 0.000 0.260 72 G HA3 0.704 4.663 3.960 -0.003 0.000 0.260 72 G C -1.584 173.298 174.900 -0.031 0.000 1.226 72 G CA 0.096 45.117 45.100 -0.130 0.000 0.913 72 G HN 2.119 nan 8.290 nan 0.000 0.483 73 F N -1.198 118.715 119.950 -0.062 0.000 2.650 73 F HA 0.672 5.198 4.527 -0.002 0.000 0.310 73 F C 0.368 176.108 175.800 -0.099 0.000 1.112 73 F CA -0.372 57.572 58.000 -0.094 0.000 0.986 73 F CB 1.495 40.416 39.000 -0.132 0.000 1.285 73 F HN 0.632 nan 8.300 nan 0.000 0.440 74 S N -0.799 114.947 115.700 0.078 0.000 2.554 74 S HA 0.316 4.784 4.470 -0.003 0.000 0.226 74 S C -0.543 174.114 174.600 0.095 0.000 0.980 74 S CA 0.263 58.476 58.200 0.022 0.000 0.939 74 S CB -0.200 62.961 63.200 -0.066 0.000 0.832 74 S HN 0.746 nan 8.310 nan 0.000 0.486 75 D N 1.224 121.712 120.400 0.146 0.000 2.354 75 D HA 0.240 4.879 4.640 -0.003 0.000 0.230 75 D C 0.735 177.046 176.300 0.018 0.000 1.361 75 D CA -0.071 53.976 54.000 0.079 0.000 0.992 75 D CB 1.235 42.058 40.800 0.038 0.000 1.409 75 D HN 0.001 nan 8.370 nan 0.000 0.573 76 S N 1.935 117.623 115.700 -0.020 0.000 2.520 76 S HA -0.172 4.296 4.470 -0.003 0.000 0.249 76 S C 1.982 176.513 174.600 -0.115 0.000 0.983 76 S CA 0.742 58.842 58.200 -0.166 0.000 0.958 76 S CB -0.179 63.069 63.200 0.080 0.000 0.750 76 S HN 0.496 nan 8.310 nan 0.000 0.527 77 A N 3.292 126.078 122.820 -0.056 0.000 1.933 77 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 77 A C 1.887 179.433 177.584 -0.062 0.000 1.175 77 A CA 1.494 53.505 52.037 -0.043 0.000 0.628 77 A CB -0.847 18.142 19.000 -0.020 0.000 0.814 77 A HN 0.837 nan 8.150 nan 0.000 0.444 78 N N -0.467 118.186 118.700 -0.079 0.000 2.268 78 N HA 0.066 4.805 4.740 -0.003 0.000 0.204 78 N C 0.468 175.909 175.510 -0.115 0.000 1.124 78 N CA 0.668 53.674 53.050 -0.073 0.000 0.838 78 N CB -0.431 38.030 38.487 -0.043 0.000 0.994 78 N HN 0.408 nan 8.380 nan 0.000 0.489 79 T N -4.477 109.958 114.554 -0.197 0.000 2.862 79 T HA 0.263 4.612 4.350 -0.003 0.000 0.276 79 T C 1.088 175.699 174.700 -0.148 0.000 0.974 79 T CA -0.614 61.331 62.100 -0.258 0.000 0.966 79 T CB 1.381 69.914 68.868 -0.559 0.000 1.072 79 T HN -0.051 nan 8.240 nan 0.000 0.538 80 S N -0.370 115.260 115.700 -0.117 0.000 2.402 80 S HA -0.062 4.406 4.470 -0.003 0.000 0.229 80 S C 1.871 176.439 174.600 -0.054 0.000 1.021 80 S CA 0.974 59.136 58.200 -0.063 0.000 0.974 80 S CB -0.893 62.286 63.200 -0.036 0.000 0.800 80 S HN 0.640 nan 8.310 nan 0.000 0.484 81 L N 1.059 122.246 121.223 -0.059 0.000 2.191 81 L HA 0.064 4.402 4.340 -0.003 0.000 0.212 81 L C 1.922 178.781 176.870 -0.019 0.000 1.103 81 L CA 1.828 56.658 54.840 -0.018 0.000 0.769 81 L CB -0.760 41.331 42.059 0.053 0.000 0.908 81 L HN 0.338 nan 8.230 nan 0.000 0.438 82 G N -0.961 107.810 108.800 -0.048 0.000 2.518 82 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.213 82 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.213 82 G C 1.386 176.267 174.900 -0.032 0.000 1.226 82 G CA 0.185 45.263 45.100 -0.038 0.000 0.822 82 G HN 0.186 nan 8.290 nan 0.000 0.546 83 K N 0.692 121.069 120.400 -0.038 0.000 2.296 83 K HA 0.078 4.397 4.320 -0.003 0.000 0.200 83 K C 1.649 178.234 176.600 -0.024 0.000 1.048 83 K CA 0.629 56.899 56.287 -0.029 0.000 0.966 83 K CB 0.132 32.614 32.500 -0.030 0.000 0.754 83 K HN 0.283 nan 8.250 nan 0.000 0.466 84 K N 0.025 120.410 120.400 -0.026 0.000 2.414 84 K HA 0.138 4.457 4.320 -0.003 0.000 0.204 84 K C 0.154 176.741 176.600 -0.022 0.000 1.026 84 K CA 0.149 56.423 56.287 -0.022 0.000 1.108 84 K CB 0.908 33.395 32.500 -0.021 0.000 0.855 84 K HN 0.161 nan 8.250 nan 0.000 0.517 85 G N 3.127 111.913 108.800 -0.022 0.000 2.370 85 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.293 85 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.293 85 G C -0.443 174.441 174.900 -0.027 0.000 0.992 85 G CA 0.443 45.530 45.100 -0.022 0.000 1.247 85 G HN 0.484 nan 8.290 nan 0.000 0.505 86 E N 0.322 120.505 120.200 -0.029 0.000 2.214 86 E HA 0.608 4.956 4.350 -0.003 0.000 0.274 86 E C 1.117 177.688 176.600 -0.049 0.000 0.977 86 E CA -0.166 56.212 56.400 -0.038 0.000 0.827 86 E CB 0.850 30.529 29.700 -0.034 0.000 1.130 86 E HN 0.439 nan 8.360 nan 0.000 0.394 87 T N 1.502 116.010 114.554 -0.076 0.000 2.899 87 T HA 0.043 4.391 4.350 -0.003 0.000 0.295 87 T C 1.117 175.737 174.700 -0.133 0.000 1.033 87 T CA -0.679 61.355 62.100 -0.110 0.000 1.084 87 T CB 0.978 69.758 68.868 -0.147 0.000 0.979 87 T HN 0.521 nan 8.240 nan 0.000 0.532 88 L N 2.786 123.915 121.223 -0.157 0.000 2.093 88 L HA 0.150 4.489 4.340 -0.003 0.000 0.208 88 L C 2.740 179.461 176.870 -0.248 0.000 1.085 88 L CA 2.270 57.007 54.840 -0.172 0.000 0.755 88 L CB -1.462 40.453 42.059 -0.239 0.000 0.904 88 L HN 0.948 nan 8.230 nan 0.000 0.435 89 A N -0.547 122.012 122.820 -0.435 0.000 1.892 89 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 89 A C 1.990 179.179 177.584 -0.658 0.000 1.188 89 A CA 2.165 53.628 52.037 -0.958 0.000 0.631 89 A CB -0.936 17.154 19.000 -1.517 0.000 0.822 89 A HN 0.537 nan 8.150 nan 0.000 0.447 90 D N -0.818 119.343 120.400 -0.397 0.000 2.097 90 D HA -0.066 4.573 4.640 -0.003 0.000 0.197 90 D C 2.124 178.347 176.300 -0.129 0.000 0.984 90 D CA 1.758 55.623 54.000 -0.224 0.000 0.826 90 D CB -0.808 39.903 40.800 -0.150 0.000 0.973 90 D HN 0.404 nan 8.370 nan 0.000 0.460 91 T N 1.605 116.107 114.554 -0.086 0.000 2.597 91 T HA -0.155 4.194 4.350 -0.003 0.000 0.267 91 T C 1.943 176.658 174.700 0.025 0.000 1.053 91 T CA 0.869 62.976 62.100 0.013 0.000 1.165 91 T CB -0.234 68.696 68.868 0.104 0.000 0.863 91 T HN 0.088 nan 8.240 nan 0.000 0.427 92 I N 1.462 122.039 120.570 0.013 0.000 2.361 92 I HA -0.111 4.057 4.170 -0.003 0.000 0.251 92 I C 2.601 178.720 176.117 0.003 0.000 1.133 92 I CA 1.149 62.473 61.300 0.040 0.000 1.413 92 I CB -1.433 36.603 38.000 0.061 0.000 1.073 92 I HN 0.194 nan 8.210 nan 0.000 0.424 93 S N 0.849 116.527 115.700 -0.038 0.000 2.382 93 S HA -0.113 4.355 4.470 -0.003 0.000 0.228 93 S C 2.140 176.684 174.600 -0.094 0.000 1.027 93 S CA 1.570 59.755 58.200 -0.025 0.000 0.991 93 S CB -0.284 62.892 63.200 -0.040 0.000 0.823 93 S HN 0.506 nan 8.310 nan 0.000 0.469 94 V N 0.039 119.870 119.914 -0.138 0.000 2.379 94 V HA 0.072 4.190 4.120 -0.003 0.000 0.243 94 V C 1.880 177.616 176.094 -0.596 0.000 1.035 94 V CA 1.075 63.204 62.300 -0.285 0.000 1.035 94 V CB -0.945 30.785 31.823 -0.155 0.000 0.673 94 V HN 0.424 nan 8.190 nan 0.000 0.457 95 I N 2.739 123.118 120.570 -0.319 0.000 2.335 95 I HA -0.201 3.968 4.170 -0.003 0.000 0.251 95 I C 2.763 178.763 176.117 -0.194 0.000 1.129 95 I CA 1.921 63.084 61.300 -0.229 0.000 1.402 95 I CB -0.501 37.539 38.000 0.067 0.000 1.069 95 I HN 0.575 nan 8.210 nan 0.000 0.424 96 S N -0.334 115.283 115.700 -0.138 0.000 2.507 96 S HA -0.120 4.348 4.470 -0.003 0.000 0.235 96 S C 1.762 176.314 174.600 -0.081 0.000 0.988 96 S CA 1.192 59.358 58.200 -0.058 0.000 0.944 96 S CB -0.878 62.318 63.200 -0.008 0.000 0.762 96 S HN 0.605 nan 8.310 nan 0.000 0.526 97 T N -2.767 111.655 114.554 -0.219 0.000 3.086 97 T HA 0.290 4.639 4.350 -0.003 0.000 0.250 97 T C 0.961 175.688 174.700 0.045 0.000 1.074 97 T CA -0.271 61.759 62.100 -0.117 0.000 0.988 97 T CB -0.331 68.451 68.868 -0.143 0.000 0.988 97 T HN 0.406 nan 8.240 nan 0.000 0.530 98 Y N 1.729 122.057 120.300 0.047 0.000 2.506 98 Y HA 0.447 4.995 4.550 -0.003 0.000 0.287 98 Y C 1.502 177.428 175.900 0.043 0.000 1.147 98 Y CA -1.021 57.105 58.100 0.043 0.000 1.241 98 Y CB -0.591 37.897 38.460 0.047 0.000 1.279 98 Y HN 0.256 nan 8.280 nan 0.000 0.527 99 V N -1.435 118.601 119.914 0.203 0.000 3.336 99 V HA 0.404 4.522 4.120 -0.003 0.000 0.314 99 V C 0.452 176.602 176.094 0.093 0.000 1.088 99 V CA -0.541 61.838 62.300 0.132 0.000 1.033 99 V CB 1.335 33.226 31.823 0.113 0.000 1.181 99 V HN 0.115 nan 8.190 nan 0.000 0.449 100 D N 0.336 120.784 120.400 0.080 0.000 2.417 100 D HA 0.502 5.140 4.640 -0.003 0.000 0.207 100 D C 0.479 176.812 176.300 0.055 0.000 1.075 100 D CA 1.211 55.250 54.000 0.065 0.000 0.851 100 D CB 1.348 42.190 40.800 0.071 0.000 0.976 100 D HN 0.928 nan 8.370 nan 0.000 0.505 101 A N 0.502 123.360 122.820 0.064 0.000 2.604 101 A HA 0.663 4.981 4.320 -0.003 0.000 0.295 101 A C -1.570 176.053 177.584 0.064 0.000 1.067 101 A CA -0.604 51.472 52.037 0.066 0.000 0.683 101 A CB 1.321 20.367 19.000 0.078 0.000 1.281 101 A HN 0.012 nan 8.150 nan 0.000 0.407 102 I N 1.431 122.036 120.570 0.058 0.000 2.447 102 I HA 0.426 4.595 4.170 -0.003 0.000 0.287 102 I C -0.965 175.145 176.117 -0.011 0.000 1.023 102 I CA -0.916 60.403 61.300 0.032 0.000 1.083 102 I CB 2.034 40.060 38.000 0.044 0.000 1.245 102 I HN 0.287 nan 8.210 nan 0.000 0.434 103 V N 7.145 127.016 119.914 -0.071 0.000 2.313 103 V HA 0.428 4.547 4.120 -0.003 0.000 0.278 103 V C -0.041 175.887 176.094 -0.278 0.000 1.017 103 V CA -0.396 61.772 62.300 -0.219 0.000 0.823 103 V CB 1.323 32.938 31.823 -0.347 0.000 1.010 103 V HN 0.734 nan 8.190 nan 0.000 0.443 104 M N 5.828 125.258 119.600 -0.284 0.000 2.465 104 M HA 0.697 5.176 4.480 -0.003 0.000 0.316 104 M C -0.878 175.181 176.300 -0.402 0.000 1.121 104 M CA -0.678 54.467 55.300 -0.259 0.000 0.934 104 M CB 2.242 34.855 32.600 0.022 0.000 1.692 104 M HN 0.632 nan 8.290 nan 0.000 0.444 105 R N 3.210 123.414 120.500 -0.493 0.000 2.534 105 R HA 0.481 4.819 4.340 -0.003 0.000 0.301 105 R C -1.833 174.471 176.300 0.007 0.000 0.961 105 R CA -0.452 55.393 56.100 -0.425 0.000 0.871 105 R CB 1.323 31.134 30.300 -0.815 0.000 1.170 105 R HN 0.896 nan 8.270 nan 0.000 0.446 106 H N 3.918 122.943 119.070 -0.075 0.000 2.895 106 H HA 0.330 4.885 4.556 -0.002 0.000 0.373 106 H C -2.296 173.017 175.328 -0.025 0.000 1.174 106 H CA -2.105 53.931 56.048 -0.020 0.000 1.144 106 H CB 2.962 32.629 29.762 -0.158 0.000 1.793 106 H HN 0.412 nan 8.280 nan 0.000 0.551 107 P HA 0.047 nan 4.420 nan 0.000 0.236 107 P C -0.363 177.019 177.300 0.138 0.000 1.177 107 P CA 0.773 63.902 63.100 0.048 0.000 0.773 107 P CB 0.630 32.315 31.700 -0.025 0.000 0.878 108 Q N -0.079 119.919 119.800 0.330 0.000 2.235 108 Q HA 0.288 4.627 4.340 -0.003 0.000 0.256 108 Q C -0.329 175.691 176.000 0.034 0.000 0.951 108 Q CA -0.764 55.131 55.803 0.154 0.000 0.890 108 Q CB 1.029 29.836 28.738 0.116 0.000 1.279 108 Q HN -0.020 nan 8.270 nan 0.000 0.444 109 E N 0.102 120.307 120.200 0.008 0.000 2.384 109 E HA 0.259 4.607 4.350 -0.003 0.000 0.266 109 E C 0.703 177.260 176.600 -0.071 0.000 1.012 109 E CA 1.185 57.574 56.400 -0.017 0.000 0.901 109 E CB 0.508 30.207 29.700 -0.002 0.000 0.967 109 E HN 0.815 nan 8.360 nan 0.000 0.435 110 G N 2.087 110.840 108.800 -0.078 0.000 2.184 110 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.264 110 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.264 110 G C 1.154 175.963 174.900 -0.151 0.000 0.975 110 G CA 0.707 45.745 45.100 -0.103 0.000 0.642 110 G HN 0.678 nan 8.290 nan 0.000 0.536 111 A N 0.429 123.123 122.820 -0.211 0.000 1.892 111 A HA 0.257 4.575 4.320 -0.003 0.000 0.218 111 A C 2.890 180.343 177.584 -0.219 0.000 1.188 111 A CA 3.109 54.945 52.037 -0.335 0.000 0.631 111 A CB -1.011 17.682 19.000 -0.512 0.000 0.822 111 A HN 1.862 nan 8.150 nan 0.000 0.447 112 A N -0.432 122.295 122.820 -0.156 0.000 1.902 112 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 112 A C 2.183 179.683 177.584 -0.140 0.000 1.181 112 A CA 2.242 54.201 52.037 -0.129 0.000 0.623 112 A CB -0.474 18.465 19.000 -0.102 0.000 0.818 112 A HN 0.498 nan 8.150 nan 0.000 0.443 113 R N -0.434 119.989 120.500 -0.128 0.000 2.080 113 R HA -0.134 4.204 4.340 -0.003 0.000 0.236 113 R C 1.934 178.151 176.300 -0.138 0.000 1.137 113 R CA 1.867 57.887 56.100 -0.133 0.000 0.943 113 R CB -1.060 29.177 30.300 -0.105 0.000 0.846 113 R HN 0.404 nan 8.270 nan 0.000 0.431 114 L N 0.453 121.612 121.223 -0.106 0.000 1.997 114 L HA -0.192 4.147 4.340 -0.003 0.000 0.216 114 L C 2.206 179.088 176.870 0.020 0.000 1.074 114 L CA 2.577 57.394 54.840 -0.040 0.000 0.763 114 L CB -1.168 40.872 42.059 -0.032 0.000 0.890 114 L HN 0.351 nan 8.230 nan 0.000 0.434 115 A N -1.483 121.327 122.820 -0.017 0.000 1.986 115 A HA -0.290 4.029 4.320 -0.003 0.000 0.220 115 A C 2.318 179.867 177.584 -0.058 0.000 1.171 115 A CA 2.505 54.554 52.037 0.020 0.000 0.640 115 A CB -1.453 17.522 19.000 -0.041 0.000 0.811 115 A HN 0.696 nan 8.150 nan 0.000 0.451 116 T N -2.365 112.056 114.554 -0.222 0.000 3.007 116 T HA -0.040 4.308 4.350 -0.003 0.000 0.270 116 T C 1.171 175.716 174.700 -0.257 0.000 1.107 116 T CA 1.409 63.257 62.100 -0.419 0.000 1.118 116 T CB -0.316 68.145 68.868 -0.678 0.000 0.889 116 T HN 0.654 nan 8.240 nan 0.000 0.506 117 E N -0.627 119.405 120.200 -0.280 0.000 2.479 117 E HA 0.228 4.577 4.350 -0.003 0.000 0.193 117 E C 0.296 176.437 176.600 -0.766 0.000 1.049 117 E CA 0.093 56.201 56.400 -0.486 0.000 0.870 117 E CB 0.112 29.449 29.700 -0.606 0.000 0.944 117 E HN 0.594 nan 8.360 nan 0.000 0.492 118 F N -0.425 119.485 119.950 -0.066 0.000 2.754 118 F HA 0.066 4.592 4.527 -0.002 0.000 0.316 118 F C 1.044 176.822 175.800 -0.036 0.000 0.959 118 F CA -0.345 57.625 58.000 -0.049 0.000 1.148 118 F CB 0.423 39.389 39.000 -0.056 0.000 0.951 118 F HN -0.207 nan 8.300 nan 0.000 0.625 119 S N 1.137 116.909 115.700 0.119 0.000 2.422 119 S HA 0.586 5.055 4.470 -0.003 0.000 0.283 119 S C 0.169 174.812 174.600 0.072 0.000 1.163 119 S CA -0.221 58.028 58.200 0.081 0.000 1.054 119 S CB 0.563 63.807 63.200 0.075 0.000 0.967 119 S HN 0.268 nan 8.310 nan 0.000 0.499 120 G N 2.526 111.358 108.800 0.053 0.000 2.322 120 G HA2 0.436 4.395 3.960 -0.003 0.000 0.309 120 G HA3 0.436 4.395 3.960 -0.003 0.000 0.309 120 G C 0.317 175.236 174.900 0.032 0.000 1.121 120 G CA -0.928 44.195 45.100 0.039 0.000 0.886 120 G HN 0.838 nan 8.290 nan 0.000 0.447 121 N N -0.482 118.230 118.700 0.021 0.000 2.800 121 N HA -0.181 4.558 4.740 -0.003 0.000 0.250 121 N C -0.167 175.330 175.510 -0.021 0.000 1.078 121 N CA 1.171 54.209 53.050 -0.020 0.000 0.804 121 N CB -1.168 37.312 38.487 -0.013 0.000 1.135 121 N HN 0.417 nan 8.380 nan 0.000 0.565 122 V N 0.603 120.538 119.914 0.035 0.000 2.380 122 V HA 0.325 4.443 4.120 -0.003 0.000 0.286 122 V C -2.167 173.999 176.094 0.120 0.000 1.015 122 V CA -1.490 60.840 62.300 0.049 0.000 0.834 122 V CB 2.029 33.889 31.823 0.061 0.000 1.009 122 V HN -0.182 nan 8.190 nan 0.000 0.428 123 P HA 0.022 nan 4.420 nan 0.000 0.261 123 P C -0.489 176.931 177.300 0.200 0.000 1.183 123 P CA 0.408 63.550 63.100 0.071 0.000 0.761 123 P CB 0.479 32.163 31.700 -0.026 0.000 0.785 124 V N 6.253 126.384 119.914 0.363 0.000 2.304 124 V HA 0.199 4.317 4.120 -0.003 0.000 0.278 124 V C 0.242 176.387 176.094 0.085 0.000 1.018 124 V CA -0.410 61.968 62.300 0.130 0.000 0.814 124 V CB 0.655 32.458 31.823 -0.033 0.000 1.021 124 V HN 0.385 nan 8.190 nan 0.000 0.440 125 L N 4.187 125.443 121.223 0.055 0.000 2.315 125 L HA 0.367 4.705 4.340 -0.003 0.000 0.283 125 L C 0.558 177.389 176.870 -0.064 0.000 1.089 125 L CA -0.189 54.679 54.840 0.047 0.000 0.833 125 L CB 0.468 42.602 42.059 0.126 0.000 1.170 125 L HN 0.542 nan 8.230 nan 0.000 0.442 126 N N 2.668 121.343 118.700 -0.041 0.000 2.405 126 N HA 0.199 4.937 4.740 -0.003 0.000 0.260 126 N C 0.496 175.906 175.510 -0.166 0.000 1.152 126 N CA 0.127 53.111 53.050 -0.109 0.000 0.948 126 N CB 1.635 40.085 38.487 -0.061 0.000 1.111 126 N HN 0.667 nan 8.380 nan 0.000 0.485 127 A N 2.540 125.154 122.820 -0.342 0.000 2.147 127 A HA 0.390 4.708 4.320 -0.003 0.000 0.211 127 A C 0.830 178.023 177.584 -0.653 0.000 1.160 127 A CA 0.565 52.330 52.037 -0.454 0.000 0.781 127 A CB -0.048 18.568 19.000 -0.639 0.000 0.842 127 A HN 0.685 nan 8.150 nan 0.000 0.475 128 G N -0.021 108.500 108.800 -0.465 0.000 3.411 128 G HA2 0.328 4.287 3.960 -0.003 0.000 0.298 128 G HA3 0.328 4.287 3.960 -0.003 0.000 0.298 128 G C -1.486 173.316 174.900 -0.163 0.000 3.379 128 G CA -0.380 44.498 45.100 -0.369 0.000 0.608 128 G HN -0.017 nan 8.290 nan 0.000 0.292 129 D N 2.484 122.825 120.400 -0.099 0.000 2.608 129 D HA 0.334 4.972 4.640 -0.003 0.000 0.224 129 D C 1.462 177.767 176.300 0.009 0.000 1.123 129 D CA 0.646 54.623 54.000 -0.039 0.000 1.030 129 D CB -0.102 40.682 40.800 -0.026 0.000 1.093 129 D HN 0.803 nan 8.370 nan 0.000 0.497 130 G N 2.269 111.085 108.800 0.028 0.000 2.721 130 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.342 130 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.342 130 G C 0.881 175.826 174.900 0.075 0.000 0.146 130 G CA 1.177 46.310 45.100 0.056 0.000 1.204 130 G HN 0.786 nan 8.290 nan 0.000 0.499 131 S N 0.458 116.208 115.700 0.083 0.000 3.011 131 S HA -0.333 4.135 4.470 -0.003 0.000 0.278 131 S C 1.397 176.072 174.600 0.126 0.000 1.300 131 S CA 2.316 60.588 58.200 0.119 0.000 1.248 131 S CB -1.289 62.044 63.200 0.222 0.000 1.517 131 S HN 1.340 nan 8.310 nan 0.000 0.685 132 N N 0.054 118.824 118.700 0.117 0.000 1.785 132 N HA 0.366 5.105 4.740 -0.003 0.000 0.207 132 N C 0.061 175.680 175.510 0.182 0.000 1.228 132 N CA 0.108 53.265 53.050 0.180 0.000 0.988 132 N CB 0.058 38.599 38.487 0.091 0.000 1.281 132 N HN 0.284 nan 8.380 nan 0.000 0.374 133 Q N -0.227 119.653 119.800 0.133 0.000 2.318 133 Q HA 0.155 4.494 4.340 -0.003 0.000 0.222 133 Q C -0.742 175.354 176.000 0.159 0.000 1.003 133 Q CA 0.202 56.092 55.803 0.145 0.000 0.936 133 Q CB 0.734 29.536 28.738 0.107 0.000 1.204 133 Q HN 0.621 nan 8.270 nan 0.000 0.524 134 H N 0.405 119.516 119.070 0.068 0.000 3.061 134 H HA 0.207 4.761 4.556 -0.002 0.000 0.210 134 H C -2.257 173.130 175.328 0.098 0.000 1.326 134 H CA -1.740 54.351 56.048 0.072 0.000 1.380 134 H CB 0.390 30.197 29.762 0.074 0.000 2.147 134 H HN 0.241 nan 8.280 nan 0.000 0.562 135 P HA -0.220 nan 4.420 nan 0.000 0.216 135 P C 1.721 179.167 177.300 0.243 0.000 1.167 135 P CA 3.258 66.490 63.100 0.220 0.000 0.914 135 P CB 0.093 31.898 31.700 0.175 0.000 0.793 136 T N -2.810 111.946 114.554 0.338 0.000 2.759 136 T HA -0.246 4.102 4.350 -0.003 0.000 0.269 136 T C 1.940 176.769 174.700 0.215 0.000 1.042 136 T CA 1.550 63.844 62.100 0.324 0.000 1.140 136 T CB -1.041 68.138 68.868 0.517 0.000 0.864 136 T HN 0.072 nan 8.240 nan 0.000 0.455 137 Q N 1.186 121.034 119.800 0.080 0.000 2.167 137 Q HA -0.006 4.333 4.340 -0.003 0.000 0.202 137 Q C 2.270 178.260 176.000 -0.016 0.000 0.970 137 Q CA 1.733 57.426 55.803 -0.184 0.000 0.855 137 Q CB -0.991 27.177 28.738 -0.949 0.000 0.911 137 Q HN 0.546 nan 8.270 nan 0.000 0.438 138 T N 0.550 115.124 114.554 0.033 0.000 2.904 138 T HA -0.005 4.344 4.350 -0.003 0.000 0.267 138 T C 1.518 176.286 174.700 0.115 0.000 1.059 138 T CA 1.004 63.146 62.100 0.071 0.000 1.137 138 T CB -0.098 68.821 68.868 0.085 0.000 0.879 138 T HN 0.244 nan 8.240 nan 0.000 0.467 139 L N 0.654 121.957 121.223 0.132 0.000 2.093 139 L HA -0.023 4.316 4.340 -0.003 0.000 0.208 139 L C 2.354 179.335 176.870 0.185 0.000 1.085 139 L CA 1.089 56.022 54.840 0.154 0.000 0.755 139 L CB -0.723 41.415 42.059 0.132 0.000 0.904 139 L HN 0.279 nan 8.230 nan 0.000 0.435 140 L N -0.744 120.576 121.223 0.162 0.000 2.046 140 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 140 L C 2.226 179.254 176.870 0.263 0.000 1.077 140 L CA 1.028 55.990 54.840 0.204 0.000 0.747 140 L CB -0.868 41.282 42.059 0.151 0.000 0.896 140 L HN 0.272 nan 8.230 nan 0.000 0.432 141 D N 0.744 121.271 120.400 0.212 0.000 2.097 141 D HA -0.144 4.494 4.640 -0.003 0.000 0.195 141 D C 2.447 178.853 176.300 0.176 0.000 0.989 141 D CA 1.316 55.445 54.000 0.215 0.000 0.827 141 D CB -0.154 40.734 40.800 0.146 0.000 0.966 141 D HN 0.318 nan 8.370 nan 0.000 0.456 142 L N -0.125 121.188 121.223 0.151 0.000 2.005 142 L HA -0.132 4.206 4.340 -0.003 0.000 0.207 142 L C 2.539 179.492 176.870 0.139 0.000 1.072 142 L CA 0.875 55.774 54.840 0.098 0.000 0.744 142 L CB -0.668 41.456 42.059 0.108 0.000 0.895 142 L HN -0.054 nan 8.230 nan 0.000 0.433 143 F N 1.023 121.026 119.950 0.088 0.000 2.236 143 F HA -0.246 4.280 4.527 -0.002 0.000 0.302 143 F C 2.260 178.140 175.800 0.134 0.000 1.073 143 F CA 1.891 59.954 58.000 0.106 0.000 1.336 143 F CB -0.233 38.850 39.000 0.137 0.000 1.040 143 F HN -0.022 nan 8.300 nan 0.000 0.507 144 T N 0.561 115.262 114.554 0.244 0.000 2.939 144 T HA 0.032 4.380 4.350 -0.003 0.000 0.254 144 T C 2.135 176.906 174.700 0.118 0.000 1.041 144 T CA 1.222 63.469 62.100 0.246 0.000 1.142 144 T CB -0.182 68.915 68.868 0.381 0.000 0.874 144 T HN 0.212 nan 8.240 nan 0.000 0.452 145 I N 1.333 121.949 120.570 0.076 0.000 2.226 145 I HA -0.212 3.957 4.170 -0.003 0.000 0.245 145 I C 2.825 178.891 176.117 -0.084 0.000 1.100 145 I CA 1.403 62.701 61.300 -0.003 0.000 1.374 145 I CB -0.334 37.655 38.000 -0.018 0.000 1.057 145 I HN 0.295 nan 8.210 nan 0.000 0.413 146 Q N 1.075 120.810 119.800 -0.108 0.000 2.119 146 Q HA -0.268 4.070 4.340 -0.003 0.000 0.201 146 Q C 2.154 178.049 176.000 -0.175 0.000 0.972 146 Q CA 1.772 57.485 55.803 -0.149 0.000 0.847 146 Q CB -0.089 28.559 28.738 -0.150 0.000 0.903 146 Q HN 0.524 nan 8.270 nan 0.000 0.433 147 E N -0.287 119.785 120.200 -0.212 0.000 2.150 147 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 147 E C 1.499 178.004 176.600 -0.158 0.000 0.985 147 E CA 1.734 58.011 56.400 -0.205 0.000 0.814 147 E CB -0.014 29.566 29.700 -0.200 0.000 0.752 147 E HN 0.505 nan 8.360 nan 0.000 0.466 148 T N -2.678 111.759 114.554 -0.195 0.000 3.014 148 T HA 0.122 4.471 4.350 -0.003 0.000 0.250 148 T C 1.566 176.127 174.700 -0.231 0.000 1.060 148 T CA -0.127 61.779 62.100 -0.322 0.000 1.040 148 T CB 0.534 69.062 68.868 -0.567 0.000 0.971 148 T HN -0.001 nan 8.240 nan 0.000 0.497 149 Q N 0.199 119.900 119.800 -0.165 0.000 2.280 149 Q HA 0.351 4.689 4.340 -0.003 0.000 0.228 149 Q C 1.867 177.802 176.000 -0.109 0.000 0.857 149 Q CA 0.755 56.481 55.803 -0.128 0.000 0.939 149 Q CB 0.849 29.522 28.738 -0.108 0.000 1.114 149 Q HN 0.677 nan 8.270 nan 0.000 0.514 150 G N 2.591 111.323 108.800 -0.113 0.000 2.304 150 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.252 150 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.252 150 G C 0.445 175.294 174.900 -0.084 0.000 1.014 150 G CA 0.825 45.870 45.100 -0.092 0.000 0.619 150 G HN 0.431 nan 8.290 nan 0.000 0.525 151 R N -1.370 119.072 120.500 -0.096 0.000 2.846 151 R HA 0.842 5.180 4.340 -0.003 0.000 0.263 151 R C 0.032 176.233 176.300 -0.165 0.000 1.080 151 R CA -0.927 55.113 56.100 -0.099 0.000 0.961 151 R CB 0.491 30.752 30.300 -0.066 0.000 1.231 151 R HN 0.232 nan 8.270 nan 0.000 0.465 152 L N 0.024 121.105 121.223 -0.237 0.000 3.135 152 L HA 0.298 4.637 4.340 -0.003 0.000 0.279 152 L C -0.842 175.795 176.870 -0.388 0.000 1.200 152 L CA -0.277 54.282 54.840 -0.468 0.000 1.016 152 L CB 0.539 41.998 42.059 -1.001 0.000 1.391 152 L HN 0.691 nan 8.230 nan 0.000 0.588 153 D N -1.297 119.019 120.400 -0.141 0.000 2.575 153 D HA 0.228 4.867 4.640 -0.003 0.000 0.236 153 D C -0.622 175.652 176.300 -0.042 0.000 1.075 153 D CA -0.598 53.389 54.000 -0.021 0.000 0.860 153 D CB 1.340 42.197 40.800 0.095 0.000 1.475 153 D HN -0.143 nan 8.370 nan 0.000 0.474 154 N N 0.307 118.978 118.700 -0.049 0.000 2.663 154 N HA -0.133 4.605 4.740 -0.003 0.000 0.263 154 N C -1.070 174.417 175.510 -0.038 0.000 1.109 154 N CA 0.434 53.456 53.050 -0.046 0.000 0.701 154 N CB -1.096 37.384 38.487 -0.010 0.000 0.879 154 N HN 0.529 nan 8.380 nan 0.000 0.550 155 L N 0.739 121.901 121.223 -0.102 0.000 2.409 155 L HA 0.372 4.711 4.340 -0.003 0.000 0.262 155 L C -0.302 176.486 176.870 -0.137 0.000 0.992 155 L CA -0.784 54.022 54.840 -0.056 0.000 0.817 155 L CB 1.818 43.809 42.059 -0.113 0.000 1.350 155 L HN 0.140 nan 8.230 nan 0.000 0.411 156 H N 1.505 120.506 119.070 -0.115 0.000 2.724 156 H HA 0.411 4.965 4.556 -0.003 0.000 0.278 156 H C -0.749 174.568 175.328 -0.019 0.000 1.159 156 H CA -0.286 55.727 56.048 -0.058 0.000 1.254 156 H CB 1.022 30.864 29.762 0.133 0.000 1.412 156 H HN 0.081 nan 8.280 nan 0.000 0.488 157 V N 2.687 122.542 119.914 -0.099 0.000 2.347 157 V HA 0.589 4.708 4.120 -0.003 0.000 0.280 157 V C 0.319 176.528 176.094 0.192 0.000 1.021 157 V CA -0.849 61.475 62.300 0.039 0.000 0.847 157 V CB 1.165 32.980 31.823 -0.012 0.000 0.990 157 V HN 0.848 nan 8.190 nan 0.000 0.444 158 A N 6.900 129.891 122.820 0.285 0.000 2.292 158 A HA 0.895 5.213 4.320 -0.003 0.000 0.319 158 A C -0.351 177.420 177.584 0.311 0.000 1.206 158 A CA -0.552 51.680 52.037 0.325 0.000 0.835 158 A CB 0.733 19.886 19.000 0.254 0.000 1.164 158 A HN 0.817 nan 8.150 nan 0.000 0.505 159 M N 3.600 123.408 119.600 0.347 0.000 2.085 159 M HA 0.372 4.850 4.480 -0.003 0.000 0.309 159 M C -1.078 175.370 176.300 0.247 0.000 0.947 159 M CA -0.390 55.121 55.300 0.351 0.000 0.918 159 M CB 1.627 34.457 32.600 0.384 0.000 1.504 159 M HN 0.385 nan 8.290 nan 0.000 0.420 160 V N 1.820 121.818 119.914 0.141 0.000 2.850 160 V HA 0.992 5.110 4.120 -0.003 0.000 0.315 160 V C 0.633 176.771 176.094 0.073 0.000 1.064 160 V CA -0.034 62.287 62.300 0.036 0.000 0.979 160 V CB 1.641 33.429 31.823 -0.058 0.000 1.039 160 V HN 1.084 nan 8.190 nan 0.000 0.452 161 G N 1.979 110.870 108.800 0.152 0.000 2.548 161 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.208 161 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.208 161 G C -0.573 174.433 174.900 0.175 0.000 1.308 161 G CA -0.100 45.122 45.100 0.203 0.000 0.924 161 G HN 0.864 nan 8.290 nan 0.000 0.540 162 D N 0.691 121.177 120.400 0.144 0.000 2.389 162 D HA 0.251 4.889 4.640 -0.003 0.000 0.263 162 D C 1.562 177.918 176.300 0.094 0.000 1.255 162 D CA 0.249 54.333 54.000 0.139 0.000 0.914 162 D CB 0.300 41.197 40.800 0.161 0.000 1.116 162 D HN 0.433 nan 8.370 nan 0.000 0.502 163 L N 3.671 124.930 121.223 0.060 0.000 2.638 163 L HA 0.121 4.459 4.340 -0.003 0.000 0.232 163 L C 2.271 179.140 176.870 -0.000 0.000 1.099 163 L CA -0.173 54.667 54.840 0.000 0.000 0.883 163 L CB 0.114 42.127 42.059 -0.076 0.000 1.136 163 L HN 0.319 nan 8.230 nan 0.000 0.492 164 K N 0.527 120.902 120.400 -0.041 0.000 2.031 164 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 164 K C 1.569 178.075 176.600 -0.157 0.000 1.049 164 K CA 1.616 57.800 56.287 -0.171 0.000 0.939 164 K CB 0.030 32.290 32.500 -0.399 0.000 0.717 164 K HN 0.157 nan 8.250 nan 0.000 0.438 165 Y N -0.093 120.254 120.300 0.078 0.000 2.462 165 Y HA 0.268 4.817 4.550 -0.002 0.000 0.261 165 Y C 1.027 176.862 175.900 -0.108 0.000 1.146 165 Y CA -0.068 58.047 58.100 0.025 0.000 1.283 165 Y CB 0.413 38.893 38.460 0.033 0.000 1.090 165 Y HN 0.042 nan 8.280 nan 0.000 0.526 166 G N 2.303 111.090 108.800 -0.022 0.000 2.563 166 G HA2 0.028 3.987 3.960 -0.003 0.000 0.295 166 G HA3 0.028 3.987 3.960 -0.003 0.000 0.295 166 G C 1.041 175.702 174.900 -0.398 0.000 0.874 166 G CA -0.446 44.593 45.100 -0.102 0.000 1.642 166 G HN 0.477 nan 8.290 nan 0.000 0.483 167 R N 1.495 121.819 120.500 -0.294 0.000 2.117 167 R HA -0.183 4.155 4.340 -0.003 0.000 0.243 167 R C 2.197 178.429 176.300 -0.113 0.000 1.143 167 R CA 1.892 57.815 56.100 -0.295 0.000 0.968 167 R CB -1.351 28.947 30.300 -0.002 0.000 0.863 167 R HN 0.503 nan 8.270 nan 0.000 0.444 168 T N 0.372 114.924 114.554 -0.003 0.000 2.759 168 T HA -0.120 4.229 4.350 -0.003 0.000 0.269 168 T C 2.189 176.917 174.700 0.046 0.000 1.042 168 T CA 1.493 63.632 62.100 0.065 0.000 1.140 168 T CB -0.660 68.303 68.868 0.157 0.000 0.864 168 T HN 0.307 nan 8.240 nan 0.000 0.455 169 V N -0.446 119.481 119.914 0.023 0.000 2.591 169 V HA -0.039 4.080 4.120 -0.003 0.000 0.249 169 V C 2.337 178.429 176.094 -0.002 0.000 1.053 169 V CA 1.258 63.550 62.300 -0.014 0.000 1.068 169 V CB -1.354 30.476 31.823 0.011 0.000 0.689 169 V HN 0.598 nan 8.190 nan 0.000 0.462 170 H N 1.285 120.302 119.070 -0.088 0.000 2.319 170 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 170 H C 2.594 177.883 175.328 -0.065 0.000 1.092 170 H CA 1.595 57.582 56.048 -0.101 0.000 1.302 170 H CB 0.000 29.771 29.762 0.014 0.000 1.373 170 H HN 0.523 nan 8.280 nan 0.000 0.497 171 S N 0.538 116.311 115.700 0.122 0.000 2.414 171 S HA -0.076 4.393 4.470 -0.003 0.000 0.227 171 S C 2.023 176.644 174.600 0.035 0.000 1.022 171 S CA 0.431 58.682 58.200 0.085 0.000 0.958 171 S CB -0.041 63.225 63.200 0.110 0.000 0.797 171 S HN 0.143 nan 8.310 nan 0.000 0.493 172 L N 1.820 123.028 121.223 -0.025 0.000 2.179 172 L HA 0.045 4.384 4.340 -0.003 0.000 0.208 172 L C 2.118 178.969 176.870 -0.032 0.000 1.096 172 L CA 1.533 56.335 54.840 -0.063 0.000 0.779 172 L CB -1.030 40.880 42.059 -0.248 0.000 0.922 172 L HN 0.178 nan 8.230 nan 0.000 0.443 173 T N -0.961 113.523 114.554 -0.116 0.000 2.732 173 T HA -0.168 4.180 4.350 -0.003 0.000 0.261 173 T C 1.755 176.389 174.700 -0.109 0.000 1.040 173 T CA 1.486 63.433 62.100 -0.254 0.000 1.145 173 T CB -0.170 68.418 68.868 -0.467 0.000 0.866 173 T HN 0.416 nan 8.240 nan 0.000 0.427 174 Q N 0.693 120.446 119.800 -0.078 0.000 2.181 174 Q HA -0.036 4.302 4.340 -0.003 0.000 0.205 174 Q C 2.594 178.636 176.000 0.069 0.000 0.980 174 Q CA 1.297 57.093 55.803 -0.012 0.000 0.862 174 Q CB -0.306 28.435 28.738 0.006 0.000 0.905 174 Q HN 0.551 nan 8.270 nan 0.000 0.429 175 A N 1.205 124.086 122.820 0.102 0.000 1.826 175 A HA -0.101 4.217 4.320 -0.003 0.000 0.214 175 A C 2.017 179.784 177.584 0.305 0.000 1.212 175 A CA 0.783 52.929 52.037 0.183 0.000 0.605 175 A CB -0.842 18.257 19.000 0.166 0.000 0.861 175 A HN 0.274 nan 8.150 nan 0.000 0.447 176 L N -0.263 121.135 121.223 0.291 0.000 2.351 176 L HA -0.223 4.116 4.340 -0.003 0.000 0.220 176 L C 2.628 179.752 176.870 0.424 0.000 1.127 176 L CA 0.779 55.834 54.840 0.359 0.000 0.786 176 L CB -0.421 41.832 42.059 0.323 0.000 0.914 176 L HN 0.483 nan 8.230 nan 0.000 0.443 177 A N -0.569 122.458 122.820 0.346 0.000 2.238 177 A HA -0.048 4.271 4.320 -0.003 0.000 0.208 177 A C 1.936 179.621 177.584 0.167 0.000 1.177 177 A CA 0.555 52.754 52.037 0.269 0.000 0.804 177 A CB -0.153 18.941 19.000 0.158 0.000 0.823 177 A HN 0.325 nan 8.150 nan 0.000 0.482 178 K N -1.157 119.339 120.400 0.160 0.000 2.387 178 K HA 0.278 4.596 4.320 -0.003 0.000 0.198 178 K C -0.937 175.529 176.600 -0.224 0.000 1.022 178 K CA -0.050 56.212 56.287 -0.041 0.000 1.128 178 K CB 0.214 32.643 32.500 -0.118 0.000 0.853 178 K HN 0.448 nan 8.250 nan 0.000 0.523 179 F N 0.722 120.697 119.950 0.042 0.000 2.575 179 F HA 0.242 4.767 4.527 -0.003 0.000 0.330 179 F C 0.556 176.361 175.800 0.008 0.000 1.056 179 F CA -1.174 56.839 58.000 0.022 0.000 0.964 179 F CB 1.053 40.062 39.000 0.016 0.000 1.258 179 F HN -0.163 nan 8.300 nan 0.000 0.484 180 D N 0.373 120.885 120.400 0.186 0.000 2.302 180 D HA 0.301 4.939 4.640 -0.003 0.000 0.248 180 D C 0.572 176.901 176.300 0.048 0.000 1.094 180 D CA 0.613 54.666 54.000 0.088 0.000 0.897 180 D CB 1.356 42.192 40.800 0.059 0.000 1.200 180 D HN 0.831 nan 8.370 nan 0.000 0.429 181 G N 2.183 110.987 108.800 0.008 0.000 2.371 181 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.299 181 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.299 181 G C 0.010 174.839 174.900 -0.118 0.000 1.014 181 G CA -0.142 44.932 45.100 -0.044 0.000 1.097 181 G HN 0.450 nan 8.290 nan 0.000 0.512 182 N N -0.071 118.533 118.700 -0.161 0.000 2.456 182 N HA 0.569 5.307 4.740 -0.003 0.000 0.296 182 N C 0.012 175.192 175.510 -0.550 0.000 1.102 182 N CA -0.480 52.350 53.050 -0.368 0.000 0.924 182 N CB 1.256 39.509 38.487 -0.391 0.000 1.186 182 N HN 0.270 nan 8.380 nan 0.000 0.492 183 R N 1.763 121.793 120.500 -0.784 0.000 2.534 183 R HA 0.435 4.773 4.340 -0.003 0.000 0.301 183 R C -1.211 174.448 176.300 -1.068 0.000 0.961 183 R CA -0.487 55.118 56.100 -0.824 0.000 0.871 183 R CB 0.784 30.550 30.300 -0.889 0.000 1.170 183 R HN 0.397 nan 8.270 nan 0.000 0.446 184 F N 2.855 122.419 119.950 -0.643 0.000 2.480 184 F HA 0.428 4.954 4.527 -0.002 0.000 0.329 184 F C -0.432 174.761 175.800 -1.012 0.000 1.091 184 F CA -0.646 56.891 58.000 -0.770 0.000 0.972 184 F CB 1.316 39.863 39.000 -0.754 0.000 1.150 184 F HN 0.337 nan 8.300 nan 0.000 0.467 185 Y N 2.631 122.826 120.300 -0.175 0.000 2.646 185 Y HA 0.398 4.946 4.550 -0.003 0.000 0.334 185 Y C -1.114 174.782 175.900 -0.006 0.000 1.004 185 Y CA -1.431 56.643 58.100 -0.044 0.000 1.301 185 Y CB 0.281 38.802 38.460 0.102 0.000 1.093 185 Y HN 0.296 nan 8.280 nan 0.000 0.530 186 F N 4.055 124.181 119.950 0.294 0.000 2.423 186 F HA 0.360 4.885 4.527 -0.002 0.000 0.356 186 F C 0.247 176.116 175.800 0.114 0.000 1.170 186 F CA -1.386 56.706 58.000 0.152 0.000 1.163 186 F CB -0.140 38.902 39.000 0.070 0.000 1.318 186 F HN 0.274 nan 8.300 nan 0.000 0.569 187 I N 3.750 124.443 120.570 0.204 0.000 2.291 187 I HA 0.656 4.825 4.170 -0.003 0.000 0.290 187 I C 0.169 176.238 176.117 -0.080 0.000 1.050 187 I CA -0.215 61.058 61.300 -0.044 0.000 1.245 187 I CB 0.399 38.216 38.000 -0.305 0.000 1.405 187 I HN 0.659 nan 8.210 nan 0.000 0.478 188 A N 7.116 130.025 122.820 0.148 0.000 2.586 188 A HA 0.781 5.099 4.320 -0.003 0.000 0.290 188 A C -2.964 174.865 177.584 0.409 0.000 1.086 188 A CA -1.242 51.029 52.037 0.391 0.000 0.665 188 A CB 1.025 20.158 19.000 0.223 0.000 1.279 188 A HN 0.373 nan 8.150 nan 0.000 0.423 189 P HA 0.243 nan 4.420 nan 0.000 0.268 189 P C -0.243 177.138 177.300 0.136 0.000 1.205 189 P CA 0.049 63.258 63.100 0.182 0.000 0.771 189 P CB 0.554 32.318 31.700 0.107 0.000 0.858 190 D N 2.625 123.090 120.400 0.108 0.000 2.133 190 D HA -0.217 4.422 4.640 -0.003 0.000 0.192 190 D C 1.837 178.170 176.300 0.055 0.000 1.001 190 D CA 2.081 56.129 54.000 0.079 0.000 0.844 190 D CB -0.926 39.913 40.800 0.065 0.000 0.944 190 D HN 0.417 nan 8.370 nan 0.000 0.447 191 A N -0.428 122.424 122.820 0.054 0.000 2.234 191 A HA -0.027 4.292 4.320 -0.003 0.000 0.216 191 A C 1.324 178.936 177.584 0.046 0.000 1.167 191 A CA 0.775 52.840 52.037 0.046 0.000 0.698 191 A CB -0.352 18.679 19.000 0.051 0.000 0.779 191 A HN 0.316 nan 8.150 nan 0.000 0.475 192 L N -1.222 120.031 121.223 0.050 0.000 3.320 192 L HA 0.348 4.686 4.340 -0.003 0.000 0.331 192 L C 0.476 177.349 176.870 0.005 0.000 1.306 192 L CA -0.459 54.398 54.840 0.028 0.000 0.892 192 L CB 0.259 42.384 42.059 0.110 0.000 1.337 192 L HN 0.240 nan 8.230 nan 0.000 0.604 193 A N 0.533 123.346 122.820 -0.013 0.000 2.366 193 A HA 0.435 4.754 4.320 -0.003 0.000 0.249 193 A C 0.253 177.753 177.584 -0.140 0.000 1.084 193 A CA -0.350 51.668 52.037 -0.032 0.000 0.794 193 A CB 0.336 19.334 19.000 -0.004 0.000 1.034 193 A HN 0.339 nan 8.150 nan 0.000 0.491 194 M N 2.124 121.582 119.600 -0.237 0.000 2.338 194 M HA 0.171 4.650 4.480 -0.003 0.000 0.360 194 M C -2.167 173.870 176.300 -0.438 0.000 1.547 194 M CA -1.512 53.511 55.300 -0.462 0.000 1.001 194 M CB -0.624 31.428 32.600 -0.913 0.000 2.008 194 M HN 0.340 nan 8.290 nan 0.000 0.464 195 P HA -0.103 nan 4.420 nan 0.000 0.268 195 P C -0.087 176.951 177.300 -0.436 0.000 1.189 195 P CA 0.131 63.002 63.100 -0.382 0.000 0.771 195 P CB 0.454 31.886 31.700 -0.445 0.000 0.822 196 Q N 2.677 122.342 119.800 -0.225 0.000 2.020 196 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 196 Q C 1.908 177.775 176.000 -0.222 0.000 0.982 196 Q CA 1.978 57.668 55.803 -0.188 0.000 0.838 196 Q CB -1.318 27.383 28.738 -0.062 0.000 0.899 196 Q HN 0.624 nan 8.270 nan 0.000 0.423 197 Y N -1.069 119.106 120.300 -0.208 0.000 2.283 197 Y HA -0.173 4.376 4.550 -0.003 0.000 0.285 197 Y C 1.533 177.293 175.900 -0.234 0.000 1.176 197 Y CA 1.013 58.997 58.100 -0.192 0.000 1.229 197 Y CB -0.536 37.816 38.460 -0.180 0.000 0.975 197 Y HN 0.121 nan 8.280 nan 0.000 0.537 198 I N 0.483 120.462 120.570 -0.984 0.000 2.584 198 I HA -0.145 4.023 4.170 -0.003 0.000 0.255 198 I C 2.309 178.053 176.117 -0.622 0.000 1.145 198 I CA 0.820 61.614 61.300 -0.844 0.000 1.462 198 I CB -0.790 36.590 38.000 -1.033 0.000 1.102 198 I HN 0.398 nan 8.210 nan 0.000 0.433 199 L N 0.182 121.022 121.223 -0.639 0.000 2.072 199 L HA -0.162 4.176 4.340 -0.003 0.000 0.205 199 L C 2.116 178.791 176.870 -0.324 0.000 1.079 199 L CA 1.172 55.592 54.840 -0.701 0.000 0.752 199 L CB -0.657 40.990 42.059 -0.686 0.000 0.906 199 L HN 0.192 nan 8.230 nan 0.000 0.436 200 D N -0.005 120.281 120.400 -0.189 0.000 2.144 200 D HA -0.196 4.442 4.640 -0.003 0.000 0.200 200 D C 2.169 178.444 176.300 -0.042 0.000 0.978 200 D CA 1.155 55.125 54.000 -0.051 0.000 0.833 200 D CB -0.014 40.772 40.800 -0.023 0.000 0.961 200 D HN 0.307 nan 8.370 nan 0.000 0.470 201 M N 0.398 119.941 119.600 -0.096 0.000 2.229 201 M HA -0.109 4.370 4.480 -0.003 0.000 0.264 201 M C 1.829 178.108 176.300 -0.036 0.000 1.063 201 M CA 1.024 56.290 55.300 -0.058 0.000 1.114 201 M CB 0.109 32.661 32.600 -0.080 0.000 1.387 201 M HN -0.045 nan 8.290 nan 0.000 0.420 202 L N -0.253 120.924 121.223 -0.077 0.000 2.109 202 L HA -0.187 4.151 4.340 -0.003 0.000 0.207 202 L C 1.915 178.875 176.870 0.150 0.000 1.086 202 L CA 0.887 55.739 54.840 0.019 0.000 0.760 202 L CB -0.837 41.166 42.059 -0.093 0.000 0.910 202 L HN 0.278 nan 8.230 nan 0.000 0.437 203 D N -0.127 120.379 120.400 0.177 0.000 2.123 203 D HA -0.191 4.447 4.640 -0.003 0.000 0.200 203 D C 1.996 178.361 176.300 0.107 0.000 0.976 203 D CA 0.943 55.064 54.000 0.201 0.000 0.831 203 D CB 0.036 40.962 40.800 0.210 0.000 0.974 203 D HN 0.205 nan 8.370 nan 0.000 0.469 204 E N 1.244 121.487 120.200 0.071 0.000 2.130 204 E HA -0.166 4.183 4.350 -0.003 0.000 0.196 204 E C 1.465 178.092 176.600 0.045 0.000 0.998 204 E CA 1.291 57.718 56.400 0.046 0.000 0.806 204 E CB 0.090 29.807 29.700 0.028 0.000 0.738 204 E HN 0.134 nan 8.360 nan 0.000 0.459 205 K N -1.827 118.606 120.400 0.056 0.000 2.367 205 K HA 0.189 4.508 4.320 -0.003 0.000 0.194 205 K C 0.745 177.383 176.600 0.063 0.000 1.027 205 K CA 0.484 56.803 56.287 0.053 0.000 1.075 205 K CB 0.675 33.209 32.500 0.056 0.000 0.845 205 K HN 0.245 nan 8.250 nan 0.000 0.529 206 G N 2.099 110.949 108.800 0.083 0.000 2.149 206 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.235 206 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.235 206 G C 0.016 174.973 174.900 0.094 0.000 1.018 206 G CA -0.360 44.787 45.100 0.078 0.000 0.728 206 G HN 0.106 nan 8.290 nan 0.000 0.508 207 I N 1.084 121.747 120.570 0.155 0.000 2.529 207 I HA 0.499 4.667 4.170 -0.003 0.000 0.284 207 I C 1.166 177.424 176.117 0.236 0.000 1.082 207 I CA -0.363 61.048 61.300 0.186 0.000 1.406 207 I CB 0.902 39.066 38.000 0.274 0.000 1.405 207 I HN 0.401 nan 8.210 nan 0.000 0.548 208 A N 8.890 131.765 122.820 0.091 0.000 2.409 208 A HA 0.498 4.816 4.320 -0.003 0.000 0.267 208 A C -0.521 177.104 177.584 0.068 0.000 1.127 208 A CA -0.344 51.688 52.037 -0.009 0.000 0.795 208 A CB 0.233 19.160 19.000 -0.121 0.000 1.061 208 A HN 0.797 nan 8.150 nan 0.000 0.502 209 W N 1.628 122.857 121.300 -0.118 0.000 3.425 209 W HA 0.617 5.276 4.660 -0.002 0.000 0.318 209 W C -0.828 175.596 176.519 -0.159 0.000 1.201 209 W CA -0.324 56.896 57.345 -0.208 0.000 1.212 209 W CB 0.646 30.023 29.460 -0.138 0.000 1.355 209 W HN 1.043 nan 8.180 nan 0.000 0.515 210 S N 2.600 118.271 115.700 -0.048 0.000 2.697 210 S HA 0.842 5.311 4.470 -0.003 0.000 0.289 210 S C -1.064 173.525 174.600 -0.018 0.000 1.149 210 S CA -0.995 57.133 58.200 -0.119 0.000 0.850 210 S CB 2.354 65.488 63.200 -0.110 0.000 1.151 210 S HN 0.542 nan 8.310 nan 0.000 0.491 211 L N 1.092 122.201 121.223 -0.190 0.000 2.313 211 L HA 0.701 5.040 4.340 -0.003 0.000 0.268 211 L C -0.479 176.056 176.870 -0.559 0.000 1.010 211 L CA -0.866 53.906 54.840 -0.114 0.000 0.814 211 L CB 1.420 43.514 42.059 0.060 0.000 1.304 211 L HN 0.734 nan 8.230 nan 0.000 0.441 212 H N -0.310 118.829 119.070 0.114 0.000 3.079 212 H HA 0.197 4.751 4.556 -0.003 0.000 0.356 212 H C -0.693 174.666 175.328 0.052 0.000 1.221 212 H CA -0.603 55.479 56.048 0.056 0.000 1.185 212 H CB 2.259 32.024 29.762 0.005 0.000 1.882 212 H HN 0.451 nan 8.280 nan 0.000 0.543 213 S N 0.809 116.630 115.700 0.202 0.000 2.572 213 S HA 0.153 4.622 4.470 -0.003 0.000 0.228 213 S C 0.463 175.225 174.600 0.269 0.000 0.963 213 S CA 0.083 58.424 58.200 0.235 0.000 0.939 213 S CB 0.126 63.447 63.200 0.202 0.000 0.804 213 S HN 0.660 nan 8.310 nan 0.000 0.480 214 S N -0.659 115.112 115.700 0.118 0.000 2.611 214 S HA 0.535 5.003 4.470 -0.003 0.000 0.268 214 S C 0.322 174.883 174.600 -0.066 0.000 1.156 214 S CA -0.860 57.392 58.200 0.088 0.000 0.817 214 S CB 0.192 63.461 63.200 0.116 0.000 1.122 214 S HN 0.035 nan 8.310 nan 0.000 0.466 215 I N 0.830 121.368 120.570 -0.054 0.000 2.339 215 I HA 0.047 4.215 4.170 -0.003 0.000 0.245 215 I C 2.288 178.326 176.117 -0.131 0.000 1.096 215 I CA 0.611 61.844 61.300 -0.110 0.000 1.408 215 I CB -0.374 37.588 38.000 -0.063 0.000 1.092 215 I HN 0.767 nan 8.210 nan 0.000 0.423 216 E N 1.070 121.223 120.200 -0.079 0.000 2.492 216 E HA -0.221 4.128 4.350 -0.003 0.000 0.204 216 E C 1.639 178.163 176.600 -0.127 0.000 1.073 216 E CA 0.667 57.011 56.400 -0.094 0.000 0.887 216 E CB -0.029 29.659 29.700 -0.020 0.000 0.813 216 E HN 0.536 nan 8.360 nan 0.000 0.562 217 E N -0.304 119.794 120.200 -0.171 0.000 2.051 217 E HA -0.110 4.238 4.350 -0.003 0.000 0.189 217 E C 2.013 178.381 176.600 -0.386 0.000 0.979 217 E CA 1.406 57.661 56.400 -0.242 0.000 0.803 217 E CB 0.316 29.853 29.700 -0.271 0.000 0.761 217 E HN 0.215 nan 8.360 nan 0.000 0.451 218 V N -1.540 118.080 119.914 -0.489 0.000 3.578 218 V HA 0.099 4.217 4.120 -0.003 0.000 0.290 218 V C 1.858 177.717 176.094 -0.391 0.000 1.376 218 V CA 0.111 62.048 62.300 -0.605 0.000 1.083 218 V CB 0.369 31.617 31.823 -0.959 0.000 0.911 218 V HN 0.091 nan 8.190 nan 0.000 0.433 219 M N 2.768 122.197 119.600 -0.285 0.000 2.195 219 M HA -0.022 4.456 4.480 -0.003 0.000 0.260 219 M C 1.956 178.120 176.300 -0.226 0.000 1.066 219 M CA 2.426 57.584 55.300 -0.236 0.000 1.089 219 M CB -0.645 31.814 32.600 -0.237 0.000 1.377 219 M HN 0.460 nan 8.290 nan 0.000 0.411 220 A N -0.450 122.241 122.820 -0.215 0.000 2.119 220 A HA -0.064 4.255 4.320 -0.003 0.000 0.216 220 A C 1.788 179.264 177.584 -0.180 0.000 1.152 220 A CA 1.375 53.306 52.037 -0.177 0.000 0.708 220 A CB -0.754 18.163 19.000 -0.138 0.000 0.805 220 A HN 0.776 nan 8.150 nan 0.000 0.460 221 E N -0.252 119.819 120.200 -0.214 0.000 2.601 221 E HA 0.221 4.570 4.350 -0.003 0.000 0.219 221 E C 0.124 176.604 176.600 -0.200 0.000 0.964 221 E CA 0.164 56.420 56.400 -0.239 0.000 1.050 221 E CB -0.145 29.422 29.700 -0.221 0.000 1.068 221 E HN 0.335 nan 8.360 nan 0.000 0.496 222 V N -0.428 119.415 119.914 -0.119 0.000 2.607 222 V HA 0.234 4.353 4.120 -0.003 0.000 0.289 222 V C 0.305 176.394 176.094 -0.007 0.000 1.053 222 V CA -0.448 61.871 62.300 0.031 0.000 0.996 222 V CB 1.764 33.602 31.823 0.025 0.000 0.995 222 V HN -0.033 nan 8.190 nan 0.000 0.476 223 D N 2.638 123.067 120.400 0.048 0.000 2.262 223 D HA 0.208 4.847 4.640 -0.003 0.000 0.212 223 D C 0.288 176.600 176.300 0.020 0.000 0.964 223 D CA 1.115 55.118 54.000 0.005 0.000 0.875 223 D CB 0.670 41.475 40.800 0.007 0.000 0.996 223 D HN 0.410 nan 8.370 nan 0.000 0.497 224 I N 2.075 122.684 120.570 0.066 0.000 2.439 224 I HA 0.161 4.329 4.170 -0.003 0.000 0.283 224 I C -0.666 175.541 176.117 0.151 0.000 1.023 224 I CA -0.810 60.552 61.300 0.104 0.000 1.100 224 I CB 2.003 40.074 38.000 0.117 0.000 1.238 224 I HN -0.148 nan 8.210 nan 0.000 0.445 225 L N 8.550 129.856 121.223 0.137 0.000 2.302 225 L HA 0.265 4.604 4.340 -0.003 0.000 0.285 225 L C -0.833 176.150 176.870 0.189 0.000 1.090 225 L CA -0.261 54.660 54.840 0.135 0.000 0.866 225 L CB 0.078 42.178 42.059 0.069 0.000 1.244 225 L HN 0.358 nan 8.230 nan 0.000 0.435 226 Y N 5.980 126.332 120.300 0.087 0.000 2.627 226 Y HA 0.331 4.879 4.550 -0.003 0.000 0.347 226 Y C 0.090 175.985 175.900 -0.007 0.000 1.099 226 Y CA -0.579 57.562 58.100 0.067 0.000 1.408 226 Y CB 0.110 38.624 38.460 0.090 0.000 1.247 226 Y HN 0.476 nan 8.280 nan 0.000 0.506 227 M N 3.629 123.068 119.600 -0.267 0.000 2.241 227 M HA 0.252 4.730 4.480 -0.003 0.000 0.335 227 M C 0.381 176.147 176.300 -0.891 0.000 1.122 227 M CA 0.164 55.248 55.300 -0.360 0.000 1.164 227 M CB 0.866 33.372 32.600 -0.157 0.000 1.459 227 M HN 0.641 nan 8.290 nan 0.000 0.461 228 T N -0.344 113.812 114.554 -0.663 0.000 2.868 228 T HA 0.628 4.977 4.350 -0.003 0.000 0.306 228 T C -0.649 173.920 174.700 -0.218 0.000 1.224 228 T CA -1.163 60.562 62.100 -0.625 0.000 1.012 228 T CB 2.588 71.339 68.868 -0.195 0.000 1.221 228 T HN 0.748 nan 8.240 nan 0.000 0.499 229 R N 0.961 121.455 120.500 -0.010 0.000 2.486 229 R HA 0.624 4.963 4.340 -0.003 0.000 0.286 229 R C -0.847 175.506 176.300 0.088 0.000 0.999 229 R CA -0.692 55.481 56.100 0.122 0.000 0.993 229 R CB 1.142 31.542 30.300 0.166 0.000 1.084 229 R HN 0.599 nan 8.270 nan 0.000 0.487 230 V N 5.281 125.250 119.914 0.092 0.000 2.439 230 V HA 0.002 4.120 4.120 -0.003 0.000 0.271 230 V C 0.390 176.532 176.094 0.079 0.000 1.040 230 V CA -0.141 62.217 62.300 0.097 0.000 1.002 230 V CB 1.206 33.084 31.823 0.091 0.000 1.000 230 V HN 0.739 nan 8.190 nan 0.000 0.477 231 Q N 4.347 124.199 119.800 0.088 0.000 2.871 231 Q HA -0.068 4.270 4.340 -0.003 0.000 0.218 231 Q C 1.434 177.409 176.000 -0.042 0.000 1.204 231 Q CA 0.220 56.045 55.803 0.036 0.000 0.922 231 Q CB -0.608 28.172 28.738 0.070 0.000 1.751 231 Q HN 0.746 nan 8.270 nan 0.000 0.476 232 K N 2.088 122.490 120.400 0.002 0.000 2.015 232 K HA -0.294 4.024 4.320 -0.003 0.000 0.220 232 K C 1.503 178.095 176.600 -0.014 0.000 1.055 232 K CA 2.250 58.543 56.287 0.011 0.000 0.951 232 K CB 0.095 32.605 32.500 0.018 0.000 0.725 232 K HN 0.561 nan 8.250 nan 0.000 0.449 233 E N 0.011 120.200 120.200 -0.017 0.000 2.236 233 E HA -0.293 4.056 4.350 -0.003 0.000 0.205 233 E C 1.751 178.314 176.600 -0.062 0.000 1.028 233 E CA 1.778 58.166 56.400 -0.021 0.000 0.827 233 E CB -0.335 29.360 29.700 -0.008 0.000 0.735 233 E HN 0.470 nan 8.360 nan 0.000 0.470 234 R N 0.220 120.624 120.500 -0.161 0.000 2.282 234 R HA 0.292 4.631 4.340 -0.003 0.000 0.195 234 R C 0.834 176.789 176.300 -0.576 0.000 0.909 234 R CA -0.298 55.613 56.100 -0.314 0.000 1.039 234 R CB 0.191 30.280 30.300 -0.353 0.000 1.015 234 R HN 0.062 nan 8.270 nan 0.000 0.513 235 L N 1.857 122.785 121.223 -0.491 0.000 2.492 235 L HA -0.043 4.295 4.340 -0.003 0.000 0.280 235 L C 0.508 177.215 176.870 -0.271 0.000 1.240 235 L CA 0.463 55.050 54.840 -0.422 0.000 0.831 235 L CB 0.179 42.176 42.059 -0.104 0.000 1.100 235 L HN 0.112 nan 8.230 nan 0.000 0.505 236 D N 1.738 121.989 120.400 -0.249 0.000 2.163 236 D HA 0.200 4.839 4.640 -0.003 0.000 0.248 236 D C -1.859 174.059 176.300 -0.638 0.000 1.035 236 D CA -1.939 51.895 54.000 -0.277 0.000 0.872 236 D CB 2.229 42.968 40.800 -0.101 0.000 1.183 236 D HN 0.136 nan 8.370 nan 0.000 0.445 237 P HA -0.227 nan 4.420 nan 0.000 0.219 237 P C 1.112 178.032 177.300 -0.633 0.000 1.161 237 P CA 1.999 64.501 63.100 -0.998 0.000 0.909 237 P CB 0.000 31.548 31.700 -0.255 0.000 0.793 238 S N -1.738 113.779 115.700 -0.304 0.000 2.653 238 S HA -0.068 4.400 4.470 -0.003 0.000 0.233 238 S C 1.124 175.649 174.600 -0.125 0.000 0.970 238 S CA 0.756 58.868 58.200 -0.147 0.000 0.947 238 S CB -0.936 62.218 63.200 -0.078 0.000 0.771 238 S HN 0.328 nan 8.310 nan 0.000 0.538 239 E N -0.955 119.112 120.200 -0.222 0.000 2.641 239 E HA 0.163 4.512 4.350 -0.003 0.000 0.224 239 E C -0.004 176.594 176.600 -0.005 0.000 0.951 239 E CA -0.224 56.127 56.400 -0.082 0.000 1.102 239 E CB 0.073 29.758 29.700 -0.025 0.000 1.091 239 E HN 0.463 nan 8.360 nan 0.000 0.507 240 Y N 0.894 121.204 120.300 0.017 0.000 2.651 240 Y HA -0.119 4.429 4.550 -0.002 0.000 0.293 240 Y C 2.217 178.122 175.900 0.008 0.000 1.151 240 Y CA 0.721 58.825 58.100 0.007 0.000 1.362 240 Y CB -0.692 37.768 38.460 0.001 0.000 0.973 240 Y HN 0.142 nan 8.280 nan 0.000 0.561 241 A N 0.061 122.967 122.820 0.144 0.000 1.968 241 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 241 A C 1.895 179.519 177.584 0.067 0.000 1.169 241 A CA 1.277 53.366 52.037 0.086 0.000 0.638 241 A CB -0.371 18.662 19.000 0.056 0.000 0.812 241 A HN 0.383 nan 8.150 nan 0.000 0.446 242 N N 0.158 118.904 118.700 0.077 0.000 2.370 242 N HA 0.001 4.739 4.740 -0.003 0.000 0.198 242 N C 1.369 176.922 175.510 0.072 0.000 1.156 242 N CA 0.603 53.691 53.050 0.062 0.000 0.839 242 N CB 0.534 39.066 38.487 0.075 0.000 0.989 242 N HN 0.293 nan 8.380 nan 0.000 0.468 243 V N 0.913 120.881 119.914 0.090 0.000 2.324 243 V HA -0.186 3.933 4.120 -0.003 0.000 0.250 243 V C 0.804 176.924 176.094 0.044 0.000 1.060 243 V CA 1.615 63.962 62.300 0.079 0.000 1.042 243 V CB -0.067 31.796 31.823 0.066 0.000 0.650 243 V HN 0.204 nan 8.190 nan 0.000 0.450 244 K N 0.964 121.380 120.400 0.026 0.000 2.185 244 K HA 0.513 4.831 4.320 -0.003 0.000 0.271 244 K C 0.038 176.640 176.600 0.005 0.000 1.013 244 K CA 0.189 56.483 56.287 0.011 0.000 0.943 244 K CB 1.196 33.695 32.500 -0.001 0.000 0.998 244 K HN 0.411 nan 8.250 nan 0.000 0.468 245 A N 2.269 125.096 122.820 0.013 0.000 2.545 245 A HA -0.076 4.242 4.320 -0.003 0.000 0.253 245 A C 1.133 178.688 177.584 -0.048 0.000 1.074 245 A CA 0.208 52.256 52.037 0.018 0.000 0.760 245 A CB 0.095 19.125 19.000 0.049 0.000 1.005 245 A HN 0.914 nan 8.150 nan 0.000 0.506 246 Q N 1.698 121.414 119.800 -0.140 0.000 2.331 246 Q HA 0.076 4.414 4.340 -0.003 0.000 0.203 246 Q C -0.877 174.788 176.000 -0.559 0.000 0.944 246 Q CA 0.747 56.313 55.803 -0.394 0.000 0.892 246 Q CB 0.119 28.495 28.738 -0.603 0.000 0.983 246 Q HN 0.723 nan 8.270 nan 0.000 0.482 247 F N 0.131 120.109 119.950 0.047 0.000 2.458 247 F HA 0.475 5.000 4.527 -0.003 0.000 0.336 247 F C -0.563 175.260 175.800 0.039 0.000 1.114 247 F CA -0.997 57.029 58.000 0.045 0.000 0.987 247 F CB 1.857 40.888 39.000 0.051 0.000 1.130 247 F HN -0.335 nan 8.300 nan 0.000 0.458 248 V N 4.395 124.432 119.914 0.206 0.000 2.588 248 V HA 0.453 4.572 4.120 -0.003 0.000 0.304 248 V C -1.041 175.121 176.094 0.114 0.000 1.042 248 V CA -0.788 61.588 62.300 0.127 0.000 0.877 248 V CB 2.192 34.064 31.823 0.081 0.000 0.996 248 V HN 0.574 nan 8.190 nan 0.000 0.425 249 L N 6.034 127.312 121.223 0.092 0.000 2.287 249 L HA 0.683 5.022 4.340 -0.003 0.000 0.287 249 L C -0.092 176.823 176.870 0.076 0.000 1.022 249 L CA 0.190 55.076 54.840 0.077 0.000 0.814 249 L CB 0.993 43.096 42.059 0.073 0.000 1.217 249 L HN 0.622 nan 8.230 nan 0.000 0.420 250 R N 3.384 123.928 120.500 0.074 0.000 2.778 250 R HA 0.614 4.952 4.340 -0.003 0.000 0.277 250 R C 0.911 177.262 176.300 0.086 0.000 0.977 250 R CA -0.232 55.915 56.100 0.079 0.000 0.950 250 R CB 1.632 31.975 30.300 0.072 0.000 1.165 250 R HN 0.788 nan 8.270 nan 0.000 0.474 251 A N 1.038 123.916 122.820 0.097 0.000 2.042 251 A HA -0.235 4.083 4.320 -0.003 0.000 0.222 251 A C 1.900 179.546 177.584 0.104 0.000 1.167 251 A CA 2.370 54.472 52.037 0.108 0.000 0.649 251 A CB -0.639 18.423 19.000 0.104 0.000 0.809 251 A HN 0.814 nan 8.150 nan 0.000 0.457 252 S N -0.140 115.619 115.700 0.099 0.000 2.428 252 S HA -0.112 4.357 4.470 -0.003 0.000 0.230 252 S C 1.107 175.799 174.600 0.154 0.000 1.014 252 S CA 1.176 59.450 58.200 0.123 0.000 0.957 252 S CB -0.500 62.763 63.200 0.105 0.000 0.784 252 S HN 0.508 nan 8.310 nan 0.000 0.499 253 D N 1.712 122.163 120.400 0.086 0.000 2.378 253 D HA 0.092 4.731 4.640 -0.003 0.000 0.222 253 D C 1.057 177.274 176.300 -0.139 0.000 0.980 253 D CA 0.615 54.621 54.000 0.009 0.000 0.907 253 D CB -0.269 40.539 40.800 0.013 0.000 0.899 253 D HN 0.458 nan 8.370 nan 0.000 0.527 254 L N 0.045 121.217 121.223 -0.084 0.000 2.700 254 L HA 0.177 4.516 4.340 -0.003 0.000 0.234 254 L C 1.466 178.256 176.870 -0.133 0.000 1.156 254 L CA -0.176 54.568 54.840 -0.161 0.000 0.946 254 L CB -0.421 41.594 42.059 -0.073 0.000 1.216 254 L HN 0.113 nan 8.230 nan 0.000 0.493 255 H N -0.104 118.966 119.070 0.001 0.000 2.390 255 H HA -0.151 4.403 4.556 -0.003 0.000 0.298 255 H C 1.226 176.552 175.328 -0.004 0.000 1.106 255 H CA 1.685 57.739 56.048 0.011 0.000 1.297 255 H CB -0.455 29.313 29.762 0.009 0.000 1.375 255 H HN 0.426 nan 8.280 nan 0.000 0.509 256 N N 0.808 119.358 118.700 -0.250 0.000 2.610 256 N HA 0.345 5.084 4.740 -0.003 0.000 0.309 256 N C -0.826 174.583 175.510 -0.167 0.000 1.536 256 N CA 0.133 53.141 53.050 -0.070 0.000 0.954 256 N CB 0.385 38.896 38.487 0.041 0.000 1.310 256 N HN 0.543 nan 8.380 nan 0.000 0.502 257 A N 0.782 123.492 122.820 -0.183 0.000 2.325 257 A HA 0.487 4.806 4.320 -0.003 0.000 0.333 257 A C 0.276 177.777 177.584 -0.139 0.000 1.155 257 A CA -0.702 51.200 52.037 -0.225 0.000 0.814 257 A CB 1.344 20.109 19.000 -0.392 0.000 1.206 257 A HN 0.303 nan 8.150 nan 0.000 0.482 258 K N 0.421 120.746 120.400 -0.125 0.000 2.455 258 K HA 0.158 4.477 4.320 -0.003 0.000 0.269 258 K C 1.280 177.888 176.600 0.015 0.000 0.972 258 K CA 0.438 56.685 56.287 -0.066 0.000 0.938 258 K CB 0.406 32.855 32.500 -0.085 0.000 0.931 258 K HN 0.729 nan 8.250 nan 0.000 0.507 259 A N 2.288 125.127 122.820 0.032 0.000 1.898 259 A HA -0.143 4.176 4.320 -0.003 0.000 0.214 259 A C 1.495 179.105 177.584 0.044 0.000 1.183 259 A CA 1.348 53.429 52.037 0.075 0.000 0.622 259 A CB -0.466 18.543 19.000 0.015 0.000 0.824 259 A HN 0.911 nan 8.150 nan 0.000 0.444 260 N N -0.126 118.565 118.700 -0.015 0.000 2.627 260 N HA -0.039 4.699 4.740 -0.003 0.000 0.196 260 N C 0.427 175.906 175.510 -0.053 0.000 1.268 260 N CA 0.195 53.211 53.050 -0.057 0.000 0.904 260 N CB -0.385 38.060 38.487 -0.070 0.000 1.016 260 N HN 0.572 nan 8.380 nan 0.000 0.448 261 M N 0.776 120.386 119.600 0.016 0.000 2.288 261 M HA 0.198 4.677 4.480 -0.003 0.000 0.334 261 M C -0.632 175.712 176.300 0.074 0.000 1.150 261 M CA -0.055 55.255 55.300 0.018 0.000 1.118 261 M CB 0.837 33.409 32.600 -0.048 0.000 1.501 261 M HN -0.171 nan 8.290 nan 0.000 0.462 262 K N 2.612 123.028 120.400 0.027 0.000 2.469 262 K HA 0.527 4.846 4.320 -0.003 0.000 0.254 262 K C -1.707 174.981 176.600 0.146 0.000 0.939 262 K CA -0.671 55.651 56.287 0.058 0.000 0.812 262 K CB 2.311 34.742 32.500 -0.115 0.000 1.301 262 K HN 0.504 nan 8.250 nan 0.000 0.433 263 V N 3.602 123.659 119.914 0.239 0.000 2.347 263 V HA 0.421 4.540 4.120 -0.003 0.000 0.280 263 V C 0.142 176.448 176.094 0.353 0.000 1.021 263 V CA -0.788 61.675 62.300 0.271 0.000 0.847 263 V CB 1.071 33.089 31.823 0.326 0.000 0.990 263 V HN 0.480 nan 8.190 nan 0.000 0.444 264 L N 4.385 125.769 121.223 0.269 0.000 2.352 264 L HA 0.746 5.084 4.340 -0.003 0.000 0.269 264 L C -0.503 176.373 176.870 0.010 0.000 1.034 264 L CA -0.683 54.294 54.840 0.230 0.000 0.806 264 L CB 1.714 43.966 42.059 0.320 0.000 1.244 264 L HN 0.640 nan 8.230 nan 0.000 0.447 265 H N 0.951 119.907 119.070 -0.190 0.000 3.143 265 H HA 0.249 4.804 4.556 -0.003 0.000 0.303 265 H C -2.856 172.324 175.328 -0.246 0.000 1.109 265 H CA -1.367 54.459 56.048 -0.369 0.000 1.494 265 H CB 2.267 31.809 29.762 -0.366 0.000 2.132 265 H HN 0.194 nan 8.280 nan 0.000 0.433 266 P HA 0.100 nan 4.420 nan 0.000 0.269 266 P C 1.265 178.655 177.300 0.150 0.000 1.215 266 P CA -0.192 62.974 63.100 0.110 0.000 0.780 266 P CB 1.123 32.878 31.700 0.092 0.000 0.898 267 L N 1.586 122.818 121.223 0.015 0.000 2.291 267 L HA 0.021 4.360 4.340 -0.003 0.000 0.214 267 L C -1.171 175.596 176.870 -0.170 0.000 1.120 267 L CA 0.372 55.129 54.840 -0.140 0.000 0.799 267 L CB -1.513 40.502 42.059 -0.073 0.000 0.925 267 L HN 0.344 nan 8.230 nan 0.000 0.446 268 P HA 0.031 nan 4.420 nan 0.000 0.269 268 P C -0.773 176.460 177.300 -0.111 0.000 1.263 268 P CA 0.253 63.328 63.100 -0.040 0.000 0.813 268 P CB 0.138 31.858 31.700 0.034 0.000 0.868 269 R N 1.353 121.707 120.500 -0.243 0.000 2.732 269 R HA 0.783 5.121 4.340 -0.003 0.000 0.278 269 R C -1.326 174.909 176.300 -0.108 0.000 0.976 269 R CA -1.145 54.782 56.100 -0.288 0.000 0.963 269 R CB 1.241 31.184 30.300 -0.596 0.000 1.150 269 R HN 0.071 nan 8.270 nan 0.000 0.478 270 V N 2.274 122.164 119.914 -0.041 0.000 2.670 270 V HA 0.151 4.269 4.120 -0.003 0.000 0.258 270 V C -0.453 175.644 176.094 0.004 0.000 0.906 270 V CA -0.374 61.919 62.300 -0.012 0.000 0.887 270 V CB 0.564 32.391 31.823 0.007 0.000 1.059 270 V HN 1.073 nan 8.190 nan 0.000 0.484 271 D N 1.673 122.069 120.400 -0.006 0.000 3.090 271 D HA -0.201 4.437 4.640 -0.003 0.000 0.215 271 D C 1.062 177.380 176.300 0.030 0.000 1.140 271 D CA 1.757 55.764 54.000 0.011 0.000 0.937 271 D CB -0.503 40.307 40.800 0.016 0.000 1.108 271 D HN 0.758 nan 8.370 nan 0.000 0.420 272 E N -0.453 119.769 120.200 0.037 0.000 2.250 272 E HA 0.269 4.617 4.350 -0.003 0.000 0.192 272 E C 0.714 177.348 176.600 0.057 0.000 0.986 272 E CA 0.753 57.200 56.400 0.079 0.000 0.849 272 E CB 0.531 30.312 29.700 0.134 0.000 0.797 272 E HN 0.482 nan 8.360 nan 0.000 0.482 273 I N 0.986 121.555 120.570 -0.002 0.000 2.493 273 I HA 0.328 4.497 4.170 -0.003 0.000 0.279 273 I C -0.581 175.530 176.117 -0.009 0.000 1.045 273 I CA -1.115 60.172 61.300 -0.022 0.000 1.106 273 I CB 1.550 39.459 38.000 -0.152 0.000 1.216 273 I HN -0.068 nan 8.210 nan 0.000 0.459 274 A N 3.551 126.393 122.820 0.037 0.000 2.561 274 A HA 0.129 4.447 4.320 -0.003 0.000 0.234 274 A C 1.655 179.283 177.584 0.074 0.000 1.055 274 A CA 0.643 52.710 52.037 0.050 0.000 0.756 274 A CB 0.147 19.183 19.000 0.060 0.000 0.986 274 A HN 0.901 nan 8.150 nan 0.000 0.505 275 T N -0.773 113.826 114.554 0.075 0.000 2.897 275 T HA -0.203 4.146 4.350 -0.003 0.000 0.271 275 T C 0.877 175.653 174.700 0.127 0.000 1.084 275 T CA 1.767 63.932 62.100 0.109 0.000 1.123 275 T CB -0.728 68.192 68.868 0.086 0.000 0.865 275 T HN 0.819 nan 8.240 nan 0.000 0.496 276 D N 1.150 121.613 120.400 0.104 0.000 2.350 276 D HA -0.041 4.598 4.640 -0.003 0.000 0.216 276 D C 1.691 178.067 176.300 0.127 0.000 0.968 276 D CA 0.274 54.334 54.000 0.101 0.000 0.894 276 D CB -0.597 40.252 40.800 0.081 0.000 0.909 276 D HN 0.439 nan 8.370 nan 0.000 0.520 277 V N 0.975 120.988 119.914 0.165 0.000 3.041 277 V HA -0.122 3.996 4.120 -0.003 0.000 0.260 277 V C 1.294 177.527 176.094 0.232 0.000 1.105 277 V CA 1.309 63.732 62.300 0.206 0.000 1.125 277 V CB -0.370 31.601 31.823 0.246 0.000 0.730 277 V HN 0.109 nan 8.190 nan 0.000 0.479 278 D N 0.657 121.209 120.400 0.253 0.000 2.178 278 D HA -0.190 4.449 4.640 -0.003 0.000 0.201 278 D C 2.010 178.376 176.300 0.110 0.000 0.980 278 D CA 1.007 55.132 54.000 0.209 0.000 0.842 278 D CB -0.245 40.719 40.800 0.272 0.000 0.948 278 D HN 0.392 nan 8.370 nan 0.000 0.472 279 K N 0.897 121.359 120.400 0.104 0.000 2.439 279 K HA -0.047 4.272 4.320 -0.003 0.000 0.197 279 K C 0.122 176.758 176.600 0.060 0.000 1.041 279 K CA 0.449 56.778 56.287 0.069 0.000 0.970 279 K CB 0.077 32.615 32.500 0.064 0.000 0.773 279 K HN 0.275 nan 8.250 nan 0.000 0.479 280 T N -1.501 113.100 114.554 0.079 0.000 2.909 280 T HA 0.231 4.579 4.350 -0.003 0.000 0.289 280 T C -2.084 172.626 174.700 0.016 0.000 1.005 280 T CA -1.853 60.283 62.100 0.060 0.000 1.084 280 T CB 1.457 70.408 68.868 0.139 0.000 0.975 280 T HN -0.136 nan 8.240 nan 0.000 0.509 281 P HA -0.062 nan 4.420 nan 0.000 0.222 281 P C 1.201 178.421 177.300 -0.133 0.000 1.147 281 P CA 0.837 63.857 63.100 -0.134 0.000 0.790 281 P CB -0.004 31.538 31.700 -0.264 0.000 0.780 282 H N -0.925 118.185 119.070 0.066 0.000 2.502 282 H HA 0.235 4.789 4.556 -0.003 0.000 0.283 282 H C 0.905 176.303 175.328 0.116 0.000 1.015 282 H CA 0.228 56.312 56.048 0.061 0.000 1.298 282 H CB -0.459 29.333 29.762 0.050 0.000 1.411 282 H HN 0.044 nan 8.280 nan 0.000 0.556 283 A N 0.735 123.663 122.820 0.180 0.000 2.492 283 A HA 0.030 4.348 4.320 -0.003 0.000 0.254 283 A C 0.285 177.892 177.584 0.039 0.000 1.091 283 A CA -0.016 52.003 52.037 -0.029 0.000 0.768 283 A CB -0.223 18.671 19.000 -0.176 0.000 1.028 283 A HN 0.708 nan 8.150 nan 0.000 0.498 284 W N 3.729 124.819 121.300 -0.350 0.000 1.460 284 W HA 0.073 4.732 4.660 -0.002 0.000 0.226 284 W C -0.040 176.403 176.519 -0.127 0.000 0.808 284 W CA -0.036 57.206 57.345 -0.171 0.000 1.278 284 W CB 0.244 29.696 29.460 -0.013 0.000 0.927 284 W HN 1.065 nan 8.180 nan 0.000 0.442 285 Y N -1.868 118.424 120.300 -0.013 0.000 2.373 285 Y HA 0.008 4.557 4.550 -0.003 0.000 0.293 285 Y C 1.657 177.377 175.900 -0.300 0.000 1.129 285 Y CA 0.969 58.960 58.100 -0.182 0.000 1.226 285 Y CB -1.398 36.872 38.460 -0.317 0.000 1.000 285 Y HN -0.214 nan 8.280 nan 0.000 0.549 286 F N 0.625 120.519 119.950 -0.093 0.000 2.317 286 F HA 0.006 4.531 4.527 -0.003 0.000 0.293 286 F C 2.151 177.817 175.800 -0.224 0.000 1.085 286 F CA 0.696 58.638 58.000 -0.097 0.000 1.390 286 F CB -0.655 38.278 39.000 -0.113 0.000 1.077 286 F HN -0.018 nan 8.300 nan 0.000 0.517 287 Q N 0.266 119.884 119.800 -0.303 0.000 2.291 287 Q HA -0.197 4.141 4.340 -0.003 0.000 0.205 287 Q C 2.159 177.951 176.000 -0.347 0.000 0.970 287 Q CA 1.452 56.926 55.803 -0.548 0.000 0.876 287 Q CB -0.339 27.538 28.738 -1.436 0.000 0.935 287 Q HN 0.626 nan 8.270 nan 0.000 0.455 288 Q N -0.622 119.044 119.800 -0.224 0.000 2.212 288 Q HA 0.045 4.383 4.340 -0.003 0.000 0.199 288 Q C 1.951 178.007 176.000 0.093 0.000 0.950 288 Q CA 1.029 56.872 55.803 0.067 0.000 0.863 288 Q CB -0.247 28.612 28.738 0.202 0.000 0.944 288 Q HN 0.253 nan 8.270 nan 0.000 0.465 289 A N 1.589 124.442 122.820 0.054 0.000 1.972 289 A HA -0.032 4.287 4.320 -0.003 0.000 0.219 289 A C 2.344 179.937 177.584 0.016 0.000 1.169 289 A CA 1.435 53.510 52.037 0.065 0.000 0.635 289 A CB -1.227 17.833 19.000 0.100 0.000 0.810 289 A HN 0.587 nan 8.150 nan 0.000 0.446 290 G N -0.170 108.621 108.800 -0.014 0.000 2.422 290 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.218 290 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.218 290 G C 1.258 176.043 174.900 -0.192 0.000 1.140 290 G CA 0.886 45.929 45.100 -0.096 0.000 0.775 290 G HN 0.723 nan 8.290 nan 0.000 0.545 291 N N 0.623 119.323 118.700 0.001 0.000 2.609 291 N HA -0.006 4.733 4.740 -0.003 0.000 0.190 291 N C 2.188 177.637 175.510 -0.101 0.000 1.157 291 N CA 0.204 53.316 53.050 0.105 0.000 0.918 291 N CB 0.019 38.806 38.487 0.500 0.000 0.978 291 N HN 0.338 nan 8.380 nan 0.000 0.448 292 G N 1.327 110.059 108.800 -0.114 0.000 2.422 292 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.218 292 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.218 292 G C 1.404 176.168 174.900 -0.226 0.000 1.140 292 G CA 0.267 45.305 45.100 -0.103 0.000 0.775 292 G HN 0.160 nan 8.290 nan 0.000 0.545 293 I N 0.612 120.954 120.570 -0.380 0.000 2.179 293 I HA -0.077 4.091 4.170 -0.003 0.000 0.242 293 I C 2.506 178.397 176.117 -0.376 0.000 1.088 293 I CA 0.989 62.025 61.300 -0.441 0.000 1.357 293 I CB -1.132 36.490 38.000 -0.631 0.000 1.051 293 I HN 0.091 nan 8.210 nan 0.000 0.409 294 F N 1.138 120.957 119.950 -0.219 0.000 2.128 294 F HA -0.016 4.510 4.527 -0.002 0.000 0.295 294 F C 2.668 178.235 175.800 -0.388 0.000 1.100 294 F CA 0.923 58.725 58.000 -0.329 0.000 1.260 294 F CB -1.606 37.086 39.000 -0.514 0.000 1.009 294 F HN -0.001 nan 8.300 nan 0.000 0.476 295 A N 0.525 123.196 122.820 -0.248 0.000 1.877 295 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 295 A C 2.362 179.865 177.584 -0.135 0.000 1.186 295 A CA 1.502 53.423 52.037 -0.194 0.000 0.620 295 A CB -0.642 18.296 19.000 -0.103 0.000 0.822 295 A HN 0.307 nan 8.150 nan 0.000 0.443 296 R N -0.975 119.404 120.500 -0.201 0.000 2.115 296 R HA -0.089 4.249 4.340 -0.003 0.000 0.226 296 R C 2.451 178.566 176.300 -0.308 0.000 1.100 296 R CA 1.228 57.118 56.100 -0.349 0.000 0.980 296 R CB -0.295 29.640 30.300 -0.610 0.000 0.875 296 R HN 0.748 nan 8.270 nan 0.000 0.445 297 Q N 0.655 120.333 119.800 -0.204 0.000 2.084 297 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 297 Q C 2.067 178.027 176.000 -0.066 0.000 0.978 297 Q CA 1.673 57.406 55.803 -0.117 0.000 0.844 297 Q CB -0.042 28.671 28.738 -0.042 0.000 0.898 297 Q HN 0.356 nan 8.270 nan 0.000 0.426 298 A N 0.537 123.325 122.820 -0.054 0.000 1.902 298 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 298 A C 1.961 179.546 177.584 0.001 0.000 1.181 298 A CA 1.298 53.325 52.037 -0.017 0.000 0.623 298 A CB -0.745 18.244 19.000 -0.018 0.000 0.818 298 A HN 0.465 nan 8.150 nan 0.000 0.443 299 L N -0.231 120.984 121.223 -0.013 0.000 2.017 299 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 299 L C 2.341 179.235 176.870 0.039 0.000 1.073 299 L CA 1.578 56.436 54.840 0.029 0.000 0.745 299 L CB -0.508 41.577 42.059 0.043 0.000 0.894 299 L HN 0.423 nan 8.230 nan 0.000 0.432 300 L N -0.744 120.479 121.223 -0.001 0.000 1.955 300 L HA -0.274 4.065 4.340 -0.003 0.000 0.213 300 L C 2.701 179.601 176.870 0.050 0.000 1.072 300 L CA 1.581 56.440 54.840 0.031 0.000 0.755 300 L CB -1.032 41.020 42.059 -0.011 0.000 0.888 300 L HN 0.393 nan 8.230 nan 0.000 0.432 301 A N -0.034 122.806 122.820 0.033 0.000 1.927 301 A HA -0.255 4.063 4.320 -0.003 0.000 0.220 301 A C 2.233 179.861 177.584 0.073 0.000 1.185 301 A CA 1.981 54.046 52.037 0.047 0.000 0.639 301 A CB -0.944 18.075 19.000 0.031 0.000 0.820 301 A HN 0.423 nan 8.150 nan 0.000 0.451 302 L N -0.760 120.506 121.223 0.071 0.000 2.083 302 L HA -0.150 4.189 4.340 -0.003 0.000 0.209 302 L C 2.388 179.340 176.870 0.136 0.000 1.083 302 L CA 1.122 56.019 54.840 0.094 0.000 0.752 302 L CB -0.361 41.745 42.059 0.078 0.000 0.899 302 L HN 0.289 nan 8.230 nan 0.000 0.433 303 V N -0.551 119.429 119.914 0.109 0.000 2.788 303 V HA -0.131 3.988 4.120 -0.003 0.000 0.251 303 V C 1.778 177.920 176.094 0.080 0.000 1.068 303 V CA 1.031 63.378 62.300 0.078 0.000 1.090 303 V CB -0.031 31.820 31.823 0.046 0.000 0.710 303 V HN 0.363 nan 8.190 nan 0.000 0.467 304 L N -0.512 120.800 121.223 0.148 0.000 2.728 304 L HA 0.351 4.689 4.340 -0.003 0.000 0.238 304 L C 0.446 177.512 176.870 0.328 0.000 1.143 304 L CA 0.121 55.074 54.840 0.188 0.000 0.937 304 L CB 0.123 42.253 42.059 0.119 0.000 1.225 304 L HN 0.192 nan 8.230 nan 0.000 0.507 305 N N 0.765 119.660 118.700 0.324 0.000 2.518 305 N HA 0.189 4.928 4.740 -0.003 0.000 0.254 305 N C 0.737 176.192 175.510 -0.092 0.000 0.979 305 N CA -0.103 53.029 53.050 0.137 0.000 0.930 305 N CB 1.772 40.298 38.487 0.064 0.000 1.152 305 N HN 0.046 nan 8.380 nan 0.000 0.505 306 R N 1.529 121.632 120.500 -0.662 0.000 2.083 306 R HA -0.078 4.260 4.340 -0.003 0.000 0.237 306 R C -0.294 175.759 176.300 -0.411 0.000 1.137 306 R CA 1.220 56.633 56.100 -1.146 0.000 0.951 306 R CB 0.106 29.800 30.300 -1.010 0.000 0.851 306 R HN 0.583 nan 8.270 nan 0.000 0.434 307 D N 0.895 121.150 120.400 -0.242 0.000 2.378 307 D HA -0.049 4.589 4.640 -0.003 0.000 0.238 307 D C -0.325 175.931 176.300 -0.073 0.000 1.180 307 D CA 0.038 53.964 54.000 -0.123 0.000 0.895 307 D CB 0.688 41.439 40.800 -0.082 0.000 1.192 307 D HN 0.019 nan 8.370 nan 0.000 0.438 308 L N 2.807 124.004 121.223 -0.043 0.000 2.314 308 L HA 0.142 4.481 4.340 -0.003 0.000 0.275 308 L C -0.020 176.847 176.870 -0.005 0.000 1.068 308 L CA -0.623 54.208 54.840 -0.014 0.000 0.894 308 L CB 0.565 42.620 42.059 -0.007 0.000 1.275 308 L HN 0.237 nan 8.230 nan 0.000 0.432 309 V N 6.431 126.347 119.914 0.002 0.000 3.014 309 V HA -0.080 4.038 4.120 -0.003 0.000 0.277 309 V C -0.080 176.019 176.094 0.007 0.000 1.455 309 V CA 0.979 63.282 62.300 0.006 0.000 1.467 309 V CB 0.182 32.013 31.823 0.014 0.000 0.913 309 V HN 0.746 nan 8.190 nan 0.000 0.529 310 L N 0.000 121.226 121.223 0.005 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.843 54.840 0.006 0.000 0.813 310 L CB 0.000 42.060 42.059 0.002 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502