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 1td1_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS XXXHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.581 176.600 -0.031 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 4 S N 1.578 117.251 115.700 -0.045 0.000 2.580 4 S HA 0.458 4.933 4.470 0.008 0.000 0.274 4 S C 0.437 174.986 174.600 -0.085 0.000 1.329 4 S CA -0.266 57.886 58.200 -0.080 0.000 1.036 4 S CB 0.911 64.047 63.200 -0.107 0.000 0.919 4 S HN 0.706 nan 8.310 nan 0.000 0.515 5 V N 3.831 123.683 119.914 -0.103 0.000 2.614 5 V HA 0.421 4.546 4.120 0.008 0.000 0.291 5 V C 0.502 176.533 176.094 -0.105 0.000 1.049 5 V CA -0.586 61.661 62.300 -0.089 0.000 1.038 5 V CB 0.245 32.019 31.823 -0.082 0.000 0.980 5 V HN 0.836 nan 8.190 nan 0.000 0.481 6 T N 4.476 118.983 114.554 -0.078 0.000 2.946 6 T HA 0.331 4.686 4.350 0.008 0.000 0.311 6 T C 0.851 175.496 174.700 -0.092 0.000 1.063 6 T CA 0.589 62.642 62.100 -0.079 0.000 1.139 6 T CB 0.945 69.784 68.868 -0.049 0.000 0.994 6 T HN 1.380 nan 8.240 nan 0.000 0.547 7 A N 3.829 126.575 122.820 -0.123 0.000 3.135 7 A HA 0.278 4.603 4.320 0.008 0.000 0.253 7 A C 0.735 178.268 177.584 -0.085 0.000 1.638 7 A CA -0.902 51.038 52.037 -0.162 0.000 1.295 7 A CB -0.937 17.909 19.000 -0.257 0.000 1.106 7 A HN 0.831 nan 8.150 nan 0.000 0.648 8 N N -0.569 118.144 118.700 0.020 0.000 2.478 8 N HA 0.256 5.001 4.740 0.008 0.000 0.275 8 N C 0.809 176.477 175.510 0.263 0.000 1.221 8 N CA -0.948 52.190 53.050 0.147 0.000 0.979 8 N CB 0.525 39.054 38.487 0.071 0.000 1.202 8 N HN 0.117 nan 8.380 nan 0.000 0.564 9 I N -0.551 120.181 120.570 0.271 0.000 2.361 9 I HA -0.257 3.918 4.170 0.008 0.000 0.251 9 I C 1.180 177.328 176.117 0.052 0.000 1.133 9 I CA 1.560 62.940 61.300 0.134 0.000 1.413 9 I CB 0.026 37.941 38.000 -0.142 0.000 1.073 9 I HN 0.522 nan 8.210 nan 0.000 0.424 10 E N 0.987 121.207 120.200 0.033 0.000 2.031 10 E HA -0.212 4.143 4.350 0.008 0.000 0.193 10 E C 1.909 178.509 176.600 0.000 0.000 0.994 10 E CA 1.534 57.938 56.400 0.007 0.000 0.800 10 E CB -0.219 29.487 29.700 0.009 0.000 0.752 10 E HN 0.466 nan 8.360 nan 0.000 0.447 11 N N -0.226 118.480 118.700 0.011 0.000 2.216 11 N HA -0.079 4.666 4.740 0.008 0.000 0.183 11 N C 1.779 177.283 175.510 -0.011 0.000 1.017 11 N CA 0.764 53.810 53.050 -0.008 0.000 0.861 11 N CB -0.169 38.304 38.487 -0.023 0.000 0.986 11 N HN 0.016 nan 8.380 nan 0.000 0.428 12 V N 1.476 121.406 119.914 0.026 0.000 2.427 12 V HA -0.152 3.973 4.120 0.008 0.000 0.248 12 V C 2.211 178.300 176.094 -0.008 0.000 1.051 12 V CA 1.336 63.662 62.300 0.043 0.000 1.048 12 V CB -0.340 31.588 31.823 0.176 0.000 0.666 12 V HN 0.257 nan 8.190 nan 0.000 0.456 13 K N 0.054 120.408 120.400 -0.077 0.000 2.057 13 K HA -0.181 4.144 4.320 0.008 0.000 0.207 13 K C 2.280 178.599 176.600 -0.468 0.000 1.049 13 K CA 1.434 57.515 56.287 -0.344 0.000 0.931 13 K CB -0.182 32.125 32.500 -0.322 0.000 0.714 13 K HN 0.400 nan 8.250 nan 0.000 0.440 14 K N 0.377 120.671 120.400 -0.177 0.000 2.097 14 K HA -0.111 4.214 4.320 0.008 0.000 0.206 14 K C 2.038 178.658 176.600 0.033 0.000 1.049 14 K CA 1.156 57.421 56.287 -0.036 0.000 0.933 14 K CB -0.037 32.473 32.500 0.016 0.000 0.717 14 K HN -0.026 nan 8.250 nan 0.000 0.442 15 V N 1.202 121.128 119.914 0.021 0.000 2.379 15 V HA -0.205 3.920 4.120 0.008 0.000 0.245 15 V C 2.331 178.499 176.094 0.122 0.000 1.044 15 V CA 1.971 64.323 62.300 0.087 0.000 1.036 15 V CB -0.540 31.348 31.823 0.107 0.000 0.664 15 V HN 0.328 nan 8.190 nan 0.000 0.453 16 A N -1.080 121.778 122.820 0.062 0.000 1.969 16 A HA -0.234 4.091 4.320 0.008 0.000 0.218 16 A C 1.986 179.665 177.584 0.158 0.000 1.169 16 A CA 1.804 53.898 52.037 0.094 0.000 0.635 16 A CB -0.827 18.205 19.000 0.053 0.000 0.810 16 A HN 0.739 nan 8.150 nan 0.000 0.445 17 H N -2.749 116.370 119.070 0.082 0.000 2.428 17 H HA -0.105 4.457 4.556 0.008 0.000 0.296 17 H C 2.153 177.509 175.328 0.046 0.000 1.062 17 H CA 0.906 56.983 56.048 0.049 0.000 1.350 17 H CB -0.003 29.786 29.762 0.045 0.000 1.403 17 H HN 0.624 nan 8.280 nan 0.000 0.533 18 H N 1.064 120.210 119.070 0.125 0.000 2.357 18 H HA -0.068 4.493 4.556 0.008 0.000 0.301 18 H C 2.158 177.495 175.328 0.015 0.000 1.082 18 H CA 1.205 57.289 56.048 0.059 0.000 1.342 18 H CB 0.099 29.892 29.762 0.052 0.000 1.389 18 H HN 0.325 nan 8.280 nan 0.000 0.511 19 I N 0.675 121.348 120.570 0.172 0.000 2.315 19 I HA -0.245 3.930 4.170 0.008 0.000 0.248 19 I C 2.430 178.486 176.117 -0.101 0.000 1.117 19 I CA 0.999 62.323 61.300 0.039 0.000 1.404 19 I CB -0.193 37.841 38.000 0.057 0.000 1.071 19 I HN 0.254 nan 8.210 nan 0.000 0.419 20 Q N 0.489 120.262 119.800 -0.045 0.000 2.369 20 Q HA -0.142 4.203 4.340 0.008 0.000 0.206 20 Q C 1.868 177.805 176.000 -0.105 0.000 0.963 20 Q CA 0.915 56.670 55.803 -0.078 0.000 0.894 20 Q CB 0.111 28.849 28.738 -0.000 0.000 0.965 20 Q HN 0.451 nan 8.270 nan 0.000 0.475 21 K N -0.152 120.176 120.400 -0.119 0.000 2.314 21 K HA 0.051 4.376 4.320 0.008 0.000 0.198 21 K C 1.469 177.978 176.600 -0.152 0.000 1.045 21 K CA 0.435 56.635 56.287 -0.144 0.000 0.988 21 K CB 0.390 32.778 32.500 -0.187 0.000 0.783 21 K HN 0.167 nan 8.250 nan 0.000 0.484 22 L N 0.044 121.171 121.223 -0.161 0.000 2.529 22 L HA 0.079 4.424 4.340 0.008 0.000 0.223 22 L C 0.817 177.592 176.870 -0.157 0.000 1.113 22 L CA 0.272 55.031 54.840 -0.135 0.000 0.861 22 L CB 0.538 42.542 42.059 -0.093 0.000 1.012 22 L HN 0.015 nan 8.230 nan 0.000 0.461 23 T N -2.060 112.365 114.554 -0.214 0.000 2.942 23 T HA 0.202 4.557 4.350 0.008 0.000 0.327 23 T C 0.513 175.093 174.700 -0.201 0.000 1.360 23 T CA -0.063 61.892 62.100 -0.242 0.000 1.055 23 T CB 1.650 70.245 68.868 -0.455 0.000 1.261 23 T HN 0.033 nan 8.240 nan 0.000 0.485 24 S N 2.557 118.178 115.700 -0.132 0.000 2.535 24 S HA 0.317 4.792 4.470 0.008 0.000 0.214 24 S C 0.710 175.272 174.600 -0.063 0.000 0.980 24 S CA -0.243 57.906 58.200 -0.085 0.000 0.907 24 S CB -0.541 62.628 63.200 -0.052 0.000 0.790 24 S HN 0.675 nan 8.310 nan 0.000 0.510 25 I N 3.033 123.559 120.570 -0.073 0.000 2.505 25 I HA 0.112 4.287 4.170 0.008 0.000 0.287 25 I C -0.544 175.605 176.117 0.052 0.000 1.104 25 I CA -0.248 61.064 61.300 0.020 0.000 1.387 25 I CB 0.882 38.950 38.000 0.113 0.000 1.404 25 I HN -0.004 nan 8.210 nan 0.000 0.528 26 V N 9.676 129.632 119.914 0.070 0.000 2.320 26 V HA 0.234 4.359 4.120 0.008 0.000 0.265 26 V C -1.825 174.343 176.094 0.123 0.000 1.048 26 V CA -1.511 60.844 62.300 0.090 0.000 0.865 26 V CB 0.388 32.242 31.823 0.052 0.000 1.043 26 V HN 0.596 nan 8.190 nan 0.000 0.474 27 P HA 0.239 nan 4.420 nan 0.000 0.279 27 P C 0.179 177.530 177.300 0.085 0.000 1.239 27 P CA -0.294 62.891 63.100 0.141 0.000 0.789 27 P CB 1.211 33.008 31.700 0.160 0.000 0.933 28 E N 2.317 122.549 120.200 0.053 0.000 2.511 28 E HA 0.178 4.533 4.350 0.008 0.000 0.209 28 E C 0.002 176.612 176.600 0.016 0.000 0.986 28 E CA -0.041 56.378 56.400 0.033 0.000 0.974 28 E CB 0.247 29.960 29.700 0.022 0.000 1.030 28 E HN 0.383 nan 8.360 nan 0.000 0.490 29 I N 1.467 122.045 120.570 0.012 0.000 2.466 29 I HA 0.428 4.603 4.170 0.008 0.000 0.289 29 I C -0.114 176.001 176.117 -0.003 0.000 1.026 29 I CA -1.093 60.206 61.300 -0.001 0.000 1.078 29 I CB 2.197 40.190 38.000 -0.013 0.000 1.249 29 I HN 0.020 nan 8.210 nan 0.000 0.429 30 G N 6.806 115.606 108.800 0.000 0.000 2.379 30 G HA2 0.796 4.761 3.960 0.008 0.000 0.327 30 G HA3 0.796 4.761 3.960 0.008 0.000 0.327 30 G C -0.849 174.062 174.900 0.019 0.000 1.145 30 G CA -0.410 44.686 45.100 -0.007 0.000 0.905 30 G HN 0.484 nan 8.290 nan 0.000 0.466 31 I N 1.989 122.572 120.570 0.021 0.000 2.466 31 I HA 0.339 4.514 4.170 0.008 0.000 0.289 31 I C -0.496 175.652 176.117 0.052 0.000 1.026 31 I CA -0.620 60.724 61.300 0.074 0.000 1.078 31 I CB 2.384 40.449 38.000 0.109 0.000 1.249 31 I HN 0.225 nan 8.210 nan 0.000 0.429 32 I N 5.313 125.923 120.570 0.066 0.000 2.307 32 I HA 0.242 4.417 4.170 0.008 0.000 0.289 32 I C -0.278 175.858 176.117 0.032 0.000 1.021 32 I CA -0.430 60.893 61.300 0.039 0.000 1.224 32 I CB 1.094 39.108 38.000 0.024 0.000 1.376 32 I HN 0.568 nan 8.210 nan 0.000 0.470 33 C N 6.131 125.437 119.300 0.009 0.000 2.624 33 C HA 0.466 4.931 4.460 0.008 0.000 0.397 33 C C 1.241 176.233 174.990 0.004 0.000 1.331 33 C CA -0.183 58.825 59.018 -0.016 0.000 1.716 33 C CB -1.147 26.578 27.740 -0.024 0.000 2.452 33 C HN 0.981 nan 8.230 nan 0.000 0.586 34 G N 2.010 110.813 108.800 0.004 0.000 3.122 34 G HA2 0.502 4.467 3.960 0.008 0.000 0.180 34 G HA3 0.502 4.467 3.960 0.008 0.000 0.180 34 G C -0.286 174.636 174.900 0.038 0.000 1.279 34 G CA -0.203 44.929 45.100 0.053 0.000 0.987 34 G HN 0.665 nan 8.290 nan 0.000 0.589 35 S N -0.625 115.120 115.700 0.074 0.000 2.563 35 S HA 0.384 4.859 4.470 0.008 0.000 0.294 35 S C 1.502 176.129 174.600 0.046 0.000 1.279 35 S CA 1.466 59.708 58.200 0.070 0.000 1.069 35 S CB -0.196 63.067 63.200 0.104 0.000 0.828 35 S HN 2.284 nan 8.310 nan 0.000 0.497 36 G N 3.491 112.309 108.800 0.031 0.000 2.179 36 G HA2 -0.194 3.771 3.960 0.008 0.000 0.260 36 G HA3 -0.194 3.771 3.960 0.008 0.000 0.260 36 G C 0.323 175.183 174.900 -0.066 0.000 0.977 36 G CA 0.414 45.528 45.100 0.024 0.000 0.641 36 G HN 0.769 nan 8.290 nan 0.000 0.533 37 L N 0.735 121.901 121.223 -0.094 0.000 3.202 37 L HA 0.375 4.720 4.340 0.008 0.000 0.278 37 L C 2.263 179.087 176.870 -0.076 0.000 1.268 37 L CA 0.366 55.118 54.840 -0.146 0.000 1.034 37 L CB 0.304 42.223 42.059 -0.233 0.000 1.407 37 L HN 0.206 nan 8.230 nan 0.000 0.581 38 G N 0.488 109.262 108.800 -0.044 0.000 2.408 38 G HA2 -0.194 3.771 3.960 0.008 0.000 0.217 38 G HA3 -0.194 3.771 3.960 0.008 0.000 0.217 38 G C 1.397 176.280 174.900 -0.028 0.000 1.150 38 G CA 0.405 45.489 45.100 -0.027 0.000 0.776 38 G HN 0.307 nan 8.290 nan 0.000 0.542 39 K N -0.319 120.063 120.400 -0.029 0.000 2.417 39 K HA 0.279 4.604 4.320 0.008 0.000 0.196 39 K C 1.779 178.366 176.600 -0.022 0.000 1.023 39 K CA -0.413 55.861 56.287 -0.021 0.000 1.122 39 K CB 0.290 32.781 32.500 -0.015 0.000 0.850 39 K HN 0.182 nan 8.250 nan 0.000 0.521 40 L N 1.225 122.428 121.223 -0.034 0.000 2.093 40 L HA -0.065 4.280 4.340 0.008 0.000 0.208 40 L C 2.140 179.003 176.870 -0.011 0.000 1.085 40 L CA 1.507 56.331 54.840 -0.027 0.000 0.755 40 L CB -0.482 41.548 42.059 -0.048 0.000 0.904 40 L HN 0.160 nan 8.230 nan 0.000 0.435 41 A N -0.871 121.939 122.820 -0.017 0.000 2.019 41 A HA -0.211 4.115 4.320 0.008 0.000 0.219 41 A C 1.927 179.508 177.584 -0.004 0.000 1.164 41 A CA 1.796 53.825 52.037 -0.013 0.000 0.644 41 A CB -0.697 18.290 19.000 -0.021 0.000 0.805 41 A HN 0.552 nan 8.150 nan 0.000 0.449 42 D N -0.170 120.228 120.400 -0.004 0.000 2.144 42 D HA -0.101 4.544 4.640 0.008 0.000 0.199 42 D C 2.002 178.307 176.300 0.008 0.000 0.984 42 D CA 1.501 55.502 54.000 0.001 0.000 0.834 42 D CB -0.625 40.175 40.800 -0.000 0.000 0.955 42 D HN 0.471 nan 8.370 nan 0.000 0.465 43 G N 0.767 109.573 108.800 0.010 0.000 2.509 43 G HA2 -0.059 3.906 3.960 0.008 0.000 0.218 43 G HA3 -0.059 3.906 3.960 0.008 0.000 0.218 43 G C 0.821 175.734 174.900 0.021 0.000 1.124 43 G CA 0.026 45.136 45.100 0.018 0.000 0.776 43 G HN 0.142 nan 8.290 nan 0.000 0.547 44 V N 1.297 121.222 119.914 0.018 0.000 2.521 44 V HA 0.182 4.307 4.120 0.008 0.000 0.286 44 V C 0.281 176.391 176.094 0.025 0.000 1.034 44 V CA 0.071 62.385 62.300 0.022 0.000 1.045 44 V CB 0.842 32.676 31.823 0.018 0.000 0.974 44 V HN 0.226 nan 8.190 nan 0.000 0.480 45 K N 2.565 122.982 120.400 0.029 0.000 2.123 45 K HA 0.442 4.767 4.320 0.008 0.000 0.248 45 K C -0.016 176.604 176.600 0.033 0.000 0.969 45 K CA -0.820 55.484 56.287 0.028 0.000 0.882 45 K CB 0.822 33.337 32.500 0.024 0.000 1.080 45 K HN 0.683 nan 8.250 nan 0.000 0.441 46 D N 1.023 121.441 120.400 0.029 0.000 2.701 46 D HA -0.208 4.437 4.640 0.008 0.000 0.235 46 D C -0.702 175.624 176.300 0.044 0.000 1.155 46 D CA 1.178 55.197 54.000 0.031 0.000 0.649 46 D CB -1.028 39.790 40.800 0.030 0.000 1.050 46 D HN 0.499 nan 8.370 nan 0.000 0.425 47 K N -0.023 120.405 120.400 0.045 0.000 2.090 47 K HA 0.700 5.025 4.320 0.008 0.000 0.249 47 K C -0.244 176.395 176.600 0.065 0.000 0.995 47 K CA -0.945 55.380 56.287 0.064 0.000 0.914 47 K CB 2.045 34.576 32.500 0.053 0.000 1.057 47 K HN 0.236 nan 8.250 nan 0.000 0.462 48 I N 1.196 121.825 120.570 0.098 0.000 2.512 48 I HA 0.193 4.368 4.170 0.008 0.000 0.287 48 I C -1.425 174.763 176.117 0.119 0.000 1.069 48 I CA -0.344 61.008 61.300 0.086 0.000 1.056 48 I CB 2.292 40.329 38.000 0.063 0.000 1.229 48 I HN 0.741 nan 8.210 nan 0.000 0.429 49 T N 8.367 122.964 114.554 0.072 0.000 2.728 49 T HA 0.512 4.867 4.350 0.008 0.000 0.296 49 T C -0.054 174.681 174.700 0.058 0.000 0.940 49 T CA -0.073 62.062 62.100 0.058 0.000 1.013 49 T CB 0.348 69.226 68.868 0.017 0.000 0.912 49 T HN 0.330 nan 8.240 nan 0.000 0.484 50 I N 6.174 126.794 120.570 0.085 0.000 2.371 50 I HA 0.289 4.464 4.170 0.008 0.000 0.282 50 I C -2.325 173.810 176.117 0.030 0.000 1.031 50 I CA -2.695 58.648 61.300 0.072 0.000 1.180 50 I CB 1.410 39.483 38.000 0.122 0.000 1.336 50 I HN 0.269 nan 8.210 nan 0.000 0.467 51 P HA -0.037 nan 4.420 nan 0.000 0.267 51 P C 0.189 177.526 177.300 0.063 0.000 1.200 51 P CA 0.030 63.106 63.100 -0.039 0.000 0.772 51 P CB 0.359 32.048 31.700 -0.018 0.000 0.855 52 Y N 0.863 121.148 120.300 -0.024 0.000 2.256 52 Y HA -0.180 4.375 4.550 0.008 0.000 0.288 52 Y C 2.449 178.377 175.900 0.046 0.000 1.155 52 Y CA 1.781 59.878 58.100 -0.005 0.000 1.203 52 Y CB -2.276 36.316 38.460 0.220 0.000 0.980 52 Y HN 0.367 nan 8.280 nan 0.000 0.530 53 T N -0.701 113.971 114.554 0.196 0.000 2.897 53 T HA -0.212 4.143 4.350 0.008 0.000 0.271 53 T C 1.269 176.016 174.700 0.078 0.000 1.084 53 T CA 1.490 63.665 62.100 0.125 0.000 1.123 53 T CB -0.441 68.479 68.868 0.087 0.000 0.865 53 T HN 0.557 nan 8.240 nan 0.000 0.496 54 K N 0.922 121.361 120.400 0.065 0.000 2.493 54 K HA 0.423 4.748 4.320 0.008 0.000 0.207 54 K C -0.142 176.458 176.600 -0.001 0.000 1.033 54 K CA -0.335 55.982 56.287 0.050 0.000 1.161 54 K CB -0.033 32.512 32.500 0.074 0.000 0.873 54 K HN 0.374 nan 8.250 nan 0.000 0.491 55 I N 2.461 122.995 120.570 -0.060 0.000 2.437 55 I HA 0.301 4.476 4.170 0.008 0.000 0.279 55 I C -2.513 173.509 176.117 -0.158 0.000 1.028 55 I CA -2.870 58.306 61.300 -0.206 0.000 1.142 55 I CB 1.490 39.397 38.000 -0.154 0.000 1.266 55 I HN -0.084 nan 8.210 nan 0.000 0.461 56 P HA 0.067 nan 4.420 nan 0.000 0.265 56 P C 0.089 177.358 177.300 -0.052 0.000 1.193 56 P CA 0.356 63.370 63.100 -0.145 0.000 0.765 56 P CB 0.286 31.882 31.700 -0.173 0.000 0.823 57 N N -0.761 117.929 118.700 -0.017 0.000 2.857 57 N HA -0.243 4.502 4.740 0.008 0.000 0.242 57 N C -0.194 175.291 175.510 -0.041 0.000 0.983 57 N CA 0.883 53.916 53.050 -0.029 0.000 0.934 57 N CB -1.838 36.626 38.487 -0.038 0.000 1.115 57 N HN 0.415 nan 8.380 nan 0.000 0.593 58 F N 3.178 123.043 119.950 -0.141 0.000 2.412 58 F HA 0.336 4.867 4.527 0.008 0.000 0.348 58 F C -1.584 174.089 175.800 -0.212 0.000 1.102 58 F CA -1.598 56.283 58.000 -0.198 0.000 1.196 58 F CB 0.759 39.657 39.000 -0.169 0.000 1.144 58 F HN -0.119 nan 8.300 nan 0.000 0.541 59 P HA 0.004 nan 4.420 nan 0.000 0.269 59 P C -1.570 175.772 177.300 0.071 0.000 1.215 59 P CA -0.142 62.664 63.100 -0.490 0.000 0.780 59 P CB 0.658 31.560 31.700 -1.330 0.000 0.898 60 Q N 0.929 120.888 119.800 0.264 0.000 2.333 60 Q HA 0.661 5.006 4.340 0.008 0.000 0.265 60 Q C 0.280 176.583 176.000 0.504 0.000 0.989 60 Q CA -0.146 55.916 55.803 0.433 0.000 0.842 60 Q CB 1.515 30.418 28.738 0.274 0.000 1.262 60 Q HN 0.622 nan 8.270 nan 0.000 0.451 61 T N -0.892 113.920 114.554 0.430 0.000 2.896 61 T HA 0.774 5.129 4.350 0.008 0.000 0.297 61 T C -0.288 174.465 174.700 0.088 0.000 1.108 61 T CA -0.118 62.073 62.100 0.152 0.000 1.004 61 T CB 1.481 70.111 68.868 -0.398 0.000 1.159 61 T HN 0.542 nan 8.240 nan 0.000 0.499 67 S N 0.840 116.514 115.700 -0.043 0.000 2.584 67 S HA 0.514 4.989 4.470 0.008 0.000 0.270 67 S C 1.282 175.754 174.600 -0.213 0.000 1.346 67 S CA 0.366 58.523 58.200 -0.072 0.000 1.018 67 S CB 0.135 63.312 63.200 -0.039 0.000 0.899 67 S HN 1.822 nan 8.310 nan 0.000 0.542 68 G N 2.715 111.287 108.800 -0.381 0.000 2.569 68 G HA2 0.334 4.299 3.960 0.008 0.000 0.249 68 G HA3 0.334 4.299 3.960 0.008 0.000 0.249 68 G C -0.546 173.614 174.900 -1.233 0.000 1.216 68 G CA -0.582 44.022 45.100 -0.827 0.000 0.845 68 G HN 0.808 nan 8.290 nan 0.000 0.568 69 N N -0.478 117.686 118.700 -0.895 0.000 2.265 69 N HA 0.363 5.108 4.740 0.008 0.000 0.300 69 N C -1.556 173.865 175.510 -0.148 0.000 1.148 69 N CA -0.650 52.121 53.050 -0.466 0.000 0.772 69 N CB 2.532 40.895 38.487 -0.206 0.000 1.434 69 N HN 0.196 nan 8.380 nan 0.000 0.481 70 L N 2.128 123.383 121.223 0.053 0.000 2.277 70 L HA 0.508 4.853 4.340 0.008 0.000 0.284 70 L C -0.858 176.026 176.870 0.023 0.000 1.028 70 L CA -0.405 54.477 54.840 0.070 0.000 0.835 70 L CB 0.436 42.560 42.059 0.108 0.000 1.215 70 L HN 0.442 nan 8.230 nan 0.000 0.425 71 I N 5.025 125.538 120.570 -0.095 0.000 2.321 71 I HA 0.354 4.529 4.170 0.008 0.000 0.291 71 I C -0.544 175.474 176.117 -0.165 0.000 0.998 71 I CA 0.027 61.307 61.300 -0.034 0.000 1.227 71 I CB 0.704 38.685 38.000 -0.031 0.000 1.368 71 I HN 0.276 nan 8.210 nan 0.000 0.466 72 F N 3.951 123.910 119.950 0.015 0.000 2.458 72 F HA 0.880 5.412 4.527 0.009 0.000 0.330 72 F C 0.877 176.686 175.800 0.015 0.000 1.082 72 F CA -0.289 57.721 58.000 0.018 0.000 0.995 72 F CB 1.914 40.924 39.000 0.016 0.000 1.170 72 F HN 0.577 nan 8.300 nan 0.000 0.478 73 G N 0.442 109.350 108.800 0.180 0.000 2.360 73 G HA2 0.382 4.347 3.960 0.008 0.000 0.276 73 G HA3 0.382 4.347 3.960 0.008 0.000 0.276 73 G C -1.685 173.260 174.900 0.075 0.000 1.256 73 G CA -0.790 44.376 45.100 0.108 0.000 0.890 73 G HN 0.511 nan 8.290 nan 0.000 0.486 74 T N 0.545 115.130 114.554 0.052 0.000 2.812 74 T HA 0.628 4.983 4.350 0.008 0.000 0.282 74 T C -1.340 173.379 174.700 0.032 0.000 0.990 74 T CA -0.200 61.924 62.100 0.040 0.000 0.960 74 T CB 1.560 70.449 68.868 0.035 0.000 0.948 74 T HN 0.628 nan 8.240 nan 0.000 0.438 75 L N 3.168 124.407 121.223 0.028 0.000 2.404 75 L HA 0.493 4.838 4.340 0.008 0.000 0.272 75 L C 0.303 177.187 176.870 0.023 0.000 0.980 75 L CA 0.199 55.056 54.840 0.028 0.000 0.836 75 L CB 1.366 43.444 42.059 0.032 0.000 1.238 75 L HN 0.803 nan 8.230 nan 0.000 0.408 76 S N 3.523 119.238 115.700 0.024 0.000 3.614 76 S HA -0.140 4.335 4.470 0.008 0.000 0.360 76 S C 1.169 175.777 174.600 0.013 0.000 1.023 76 S CA 1.344 59.556 58.200 0.020 0.000 1.114 76 S CB -1.745 61.466 63.200 0.018 0.000 0.907 76 S HN 1.812 nan 8.310 nan 0.000 0.470 77 G N -0.484 108.325 108.800 0.015 0.000 2.179 77 G HA2 -0.308 3.657 3.960 0.008 0.000 0.260 77 G HA3 -0.308 3.657 3.960 0.008 0.000 0.260 77 G C -0.083 174.825 174.900 0.012 0.000 0.977 77 G CA 0.379 45.487 45.100 0.013 0.000 0.641 77 G HN 0.618 nan 8.290 nan 0.000 0.533 78 R N 0.038 120.545 120.500 0.013 0.000 2.711 78 R HA 0.518 4.863 4.340 0.008 0.000 0.284 78 R C -0.081 176.233 176.300 0.024 0.000 0.968 78 R CA -0.990 55.118 56.100 0.013 0.000 0.924 78 R CB 1.013 31.313 30.300 0.001 0.000 1.162 78 R HN 0.072 nan 8.270 nan 0.000 0.465 79 K N 2.045 122.464 120.400 0.033 0.000 2.339 79 K HA 0.242 4.567 4.320 0.008 0.000 0.286 79 K C 0.295 176.924 176.600 0.049 0.000 1.050 79 K CA -0.212 56.108 56.287 0.054 0.000 0.956 79 K CB 0.762 33.302 32.500 0.068 0.000 0.990 79 K HN 0.518 nan 8.250 nan 0.000 0.475 80 V N -0.501 119.442 119.914 0.047 0.000 2.962 80 V HA 0.640 4.765 4.120 0.008 0.000 0.313 80 V C -0.706 175.347 176.094 -0.068 0.000 1.099 80 V CA -1.096 61.206 62.300 0.003 0.000 0.971 80 V CB 2.169 33.990 31.823 -0.004 0.000 1.028 80 V HN 0.370 nan 8.190 nan 0.000 0.430 81 V N 3.638 123.447 119.914 -0.174 0.000 2.540 81 V HA 0.785 4.910 4.120 0.008 0.000 0.302 81 V C -0.799 175.135 176.094 -0.267 0.000 1.035 81 V CA -0.257 61.760 62.300 -0.472 0.000 0.873 81 V CB 1.922 33.320 31.823 -0.710 0.000 0.992 81 V HN 0.943 nan 8.190 nan 0.000 0.428 82 V N 7.869 127.628 119.914 -0.257 0.000 2.448 82 V HA 0.468 4.593 4.120 0.008 0.000 0.295 82 V C 0.134 176.185 176.094 -0.071 0.000 1.025 82 V CA -0.478 61.756 62.300 -0.109 0.000 0.859 82 V CB 1.744 33.527 31.823 -0.068 0.000 0.988 82 V HN 0.909 nan 8.190 nan 0.000 0.431 83 M N 4.459 124.060 119.600 0.003 0.000 2.077 83 M HA 0.332 4.817 4.480 0.008 0.000 0.348 83 M C -0.047 176.292 176.300 0.065 0.000 1.252 83 M CA 0.029 55.389 55.300 0.101 0.000 1.096 83 M CB 0.734 33.416 32.600 0.136 0.000 1.568 83 M HN 0.697 nan 8.290 nan 0.000 0.456 84 Q N 3.623 123.444 119.800 0.036 0.000 2.509 84 Q HA 0.505 4.851 4.340 0.008 0.000 0.236 84 Q C -0.670 175.279 176.000 -0.085 0.000 1.073 84 Q CA -0.285 55.494 55.803 -0.041 0.000 0.867 84 Q CB 0.882 29.569 28.738 -0.084 0.000 1.181 84 Q HN 0.957 nan 8.270 nan 0.000 0.526 85 G N 3.610 112.382 108.800 -0.047 0.000 3.220 85 G HA2 -0.086 3.880 3.960 0.008 0.000 0.636 85 G HA3 -0.086 3.880 3.960 0.008 0.000 0.636 85 G C -1.099 173.686 174.900 -0.192 0.000 1.226 85 G CA -0.959 44.077 45.100 -0.106 0.000 1.177 85 G HN 0.576 nan 8.290 nan 0.000 0.527 86 R N 0.367 120.646 120.500 -0.368 0.000 2.797 86 R HA 0.810 5.155 4.340 0.008 0.000 0.251 86 R C -0.790 174.950 176.300 -0.933 0.000 1.107 86 R CA -0.952 54.827 56.100 -0.535 0.000 1.084 86 R CB 1.171 31.195 30.300 -0.460 0.000 1.205 86 R HN 0.284 nan 8.270 nan 0.000 0.515 87 F N 0.788 120.466 119.950 -0.453 0.000 2.451 87 F HA 0.302 4.834 4.527 0.008 0.000 0.367 87 F C -0.188 175.431 175.800 -0.302 0.000 1.100 87 F CA -0.742 56.945 58.000 -0.523 0.000 1.171 87 F CB 0.626 39.178 39.000 -0.746 0.000 1.405 87 F HN 0.354 nan 8.300 nan 0.000 0.482 88 H N 2.731 121.801 119.070 -0.001 0.000 2.683 88 H HA 0.174 4.735 4.556 0.008 0.000 0.339 88 H C 1.280 176.471 175.328 -0.228 0.000 1.081 88 H CA -0.401 55.470 56.048 -0.294 0.000 1.432 88 H CB 1.062 30.249 29.762 -0.958 0.000 1.462 88 H HN 0.456 nan 8.280 nan 0.000 0.557 89 M N 2.256 121.827 119.600 -0.049 0.000 2.296 89 M HA -0.140 4.345 4.480 0.008 0.000 0.265 89 M C 1.545 177.840 176.300 -0.007 0.000 1.064 89 M CA 1.226 56.541 55.300 0.024 0.000 1.109 89 M CB -0.760 31.885 32.600 0.075 0.000 1.396 89 M HN 0.784 nan 8.290 nan 0.000 0.430 90 Y N 0.269 120.632 120.300 0.105 0.000 2.497 90 Y HA 0.005 4.560 4.550 0.008 0.000 0.292 90 Y C 1.655 177.546 175.900 -0.016 0.000 1.137 90 Y CA 0.461 58.573 58.100 0.020 0.000 1.285 90 Y CB -1.254 37.190 38.460 -0.027 0.000 0.991 90 Y HN 0.166 nan 8.280 nan 0.000 0.556 91 E N 0.610 120.766 120.200 -0.072 0.000 2.435 91 E HA 0.100 4.455 4.350 0.008 0.000 0.195 91 E C 1.773 178.204 176.600 -0.281 0.000 1.029 91 E CA 0.854 57.178 56.400 -0.128 0.000 0.865 91 E CB -0.132 29.433 29.700 -0.225 0.000 0.833 91 E HN 0.719 nan 8.360 nan 0.000 0.510 92 G N 0.610 109.290 108.800 -0.198 0.000 2.163 92 G HA2 -0.243 3.722 3.960 0.008 0.000 0.213 92 G HA3 -0.243 3.722 3.960 0.008 0.000 0.213 92 G C -0.148 174.657 174.900 -0.158 0.000 0.991 92 G CA -0.247 44.754 45.100 -0.166 0.000 0.653 92 G HN 0.130 nan 8.290 nan 0.000 0.518 93 Y N 2.257 122.558 120.300 0.000 0.000 2.480 93 Y HA 0.441 4.996 4.550 0.008 0.000 0.338 93 Y C 1.470 177.343 175.900 -0.044 0.000 1.220 93 Y CA 0.061 58.154 58.100 -0.012 0.000 1.430 93 Y CB 0.756 39.230 38.460 0.023 0.000 1.311 93 Y HN 0.415 nan 8.280 nan 0.000 0.575 94 S N 1.210 116.975 115.700 0.109 0.000 2.669 94 S HA 0.201 4.676 4.470 0.008 0.000 0.270 94 S C 0.877 175.458 174.600 -0.031 0.000 1.225 94 S CA -0.791 57.416 58.200 0.012 0.000 0.991 94 S CB 0.847 64.033 63.200 -0.023 0.000 0.987 94 S HN 0.678 nan 8.310 nan 0.000 0.552 95 N N 1.442 120.113 118.700 -0.048 0.000 2.104 95 N HA -0.121 4.624 4.740 0.008 0.000 0.190 95 N C 1.072 176.500 175.510 -0.136 0.000 1.024 95 N CA 1.478 54.483 53.050 -0.075 0.000 0.853 95 N CB -0.685 37.763 38.487 -0.065 0.000 1.008 95 N HN 0.664 nan 8.380 nan 0.000 0.424 96 D N 0.177 120.490 120.400 -0.144 0.000 2.144 96 D HA -0.071 4.574 4.640 0.008 0.000 0.199 96 D C 1.592 177.723 176.300 -0.282 0.000 0.984 96 D CA 1.017 54.901 54.000 -0.193 0.000 0.834 96 D CB -0.276 40.430 40.800 -0.158 0.000 0.955 96 D HN 0.213 nan 8.370 nan 0.000 0.465 97 T N 0.601 114.979 114.554 -0.293 0.000 2.746 97 T HA -0.093 4.262 4.350 0.008 0.000 0.267 97 T C 2.198 176.523 174.700 -0.624 0.000 1.039 97 T CA 0.704 62.508 62.100 -0.493 0.000 1.142 97 T CB -0.102 68.532 68.868 -0.390 0.000 0.866 97 T HN -0.025 nan 8.240 nan 0.000 0.444 98 V N 1.263 120.948 119.914 -0.381 0.000 2.453 98 V HA -0.030 4.095 4.120 0.008 0.000 0.247 98 V C 2.743 178.657 176.094 -0.300 0.000 1.048 98 V CA 1.476 63.594 62.300 -0.303 0.000 1.049 98 V CB -0.952 30.784 31.823 -0.145 0.000 0.672 98 V HN 0.492 nan 8.190 nan 0.000 0.457 99 A N -0.321 122.325 122.820 -0.290 0.000 1.970 99 A HA -0.064 4.261 4.320 0.008 0.000 0.216 99 A C 2.166 179.547 177.584 -0.339 0.000 1.170 99 A CA 1.458 53.326 52.037 -0.282 0.000 0.645 99 A CB -0.398 18.443 19.000 -0.265 0.000 0.816 99 A HN 0.475 nan 8.150 nan 0.000 0.447 100 L N 0.203 121.189 121.223 -0.394 0.000 1.989 100 L HA -0.079 4.266 4.340 0.008 0.000 0.211 100 L C -0.757 175.894 176.870 -0.364 0.000 1.071 100 L CA 1.986 56.588 54.840 -0.397 0.000 0.749 100 L CB -0.817 40.978 42.059 -0.440 0.000 0.890 100 L HN 0.187 nan 8.230 nan 0.000 0.431 101 P HA -0.202 nan 4.420 nan 0.000 0.216 101 P C 1.759 179.001 177.300 -0.096 0.000 1.153 101 P CA 1.497 64.444 63.100 -0.255 0.000 0.858 101 P CB -0.139 31.383 31.700 -0.296 0.000 0.789 102 I N -0.844 119.639 120.570 -0.145 0.000 2.315 102 I HA -0.147 4.028 4.170 0.008 0.000 0.248 102 I C 2.264 178.323 176.117 -0.096 0.000 1.117 102 I CA 1.484 62.725 61.300 -0.098 0.000 1.404 102 I CB -1.349 36.581 38.000 -0.117 0.000 1.071 102 I HN 0.011 nan 8.210 nan 0.000 0.419 103 R N 0.115 120.495 120.500 -0.200 0.000 2.115 103 R HA -0.048 4.297 4.340 0.008 0.000 0.226 103 R C 2.373 178.670 176.300 -0.004 0.000 1.100 103 R CA 0.754 56.705 56.100 -0.248 0.000 0.980 103 R CB -0.262 29.579 30.300 -0.764 0.000 0.875 103 R HN 0.185 nan 8.270 nan 0.000 0.445 104 V N 1.445 121.357 119.914 -0.003 0.000 2.295 104 V HA -0.294 3.831 4.120 0.008 0.000 0.246 104 V C 2.362 178.531 176.094 0.125 0.000 1.049 104 V CA 1.801 64.159 62.300 0.096 0.000 1.024 104 V CB -0.373 31.542 31.823 0.154 0.000 0.648 104 V HN 0.323 nan 8.190 nan 0.000 0.447 105 M N -0.407 119.251 119.600 0.098 0.000 2.106 105 M HA -0.272 4.213 4.480 0.008 0.000 0.259 105 M C 2.327 178.688 176.300 0.100 0.000 1.068 105 M CA 2.265 57.622 55.300 0.095 0.000 1.100 105 M CB -0.464 32.167 32.600 0.052 0.000 1.351 105 M HN 0.221 nan 8.290 nan 0.000 0.404 106 K N 1.018 121.479 120.400 0.102 0.000 2.032 106 K HA -0.096 4.229 4.320 0.008 0.000 0.209 106 K C 1.568 178.247 176.600 0.132 0.000 1.048 106 K CA 1.537 57.898 56.287 0.124 0.000 0.927 106 K CB -0.506 32.103 32.500 0.182 0.000 0.712 106 K HN 0.319 nan 8.250 nan 0.000 0.441 107 L N 0.362 121.681 121.223 0.159 0.000 2.201 107 L HA -0.107 4.238 4.340 0.008 0.000 0.212 107 L C 2.171 179.109 176.870 0.113 0.000 1.105 107 L CA 0.890 55.805 54.840 0.125 0.000 0.775 107 L CB -0.385 41.748 42.059 0.123 0.000 0.913 107 L HN 0.211 nan 8.230 nan 0.000 0.440 108 L N -0.558 120.743 121.223 0.131 0.000 2.376 108 L HA 0.009 4.354 4.340 0.008 0.000 0.219 108 L C 1.478 178.420 176.870 0.120 0.000 1.133 108 L CA 0.922 55.848 54.840 0.144 0.000 0.816 108 L CB -0.294 41.893 42.059 0.214 0.000 0.933 108 L HN 0.516 nan 8.230 nan 0.000 0.449 109 G N -0.897 107.963 108.800 0.099 0.000 2.198 109 G HA2 -0.185 3.780 3.960 0.008 0.000 0.156 109 G HA3 -0.185 3.780 3.960 0.008 0.000 0.156 109 G C 0.099 175.037 174.900 0.063 0.000 1.012 109 G CA -0.339 44.805 45.100 0.074 0.000 0.692 109 G HN -0.013 nan 8.290 nan 0.000 0.492 110 V N 1.817 121.771 119.914 0.068 0.000 2.599 110 V HA 0.268 4.393 4.120 0.008 0.000 0.300 110 V C 1.286 177.400 176.094 0.033 0.000 1.034 110 V CA 0.616 62.944 62.300 0.047 0.000 1.115 110 V CB 1.404 33.253 31.823 0.043 0.000 0.934 110 V HN 0.268 nan 8.190 nan 0.000 0.485 111 K N 4.162 124.574 120.400 0.020 0.000 2.399 111 K HA 0.428 4.753 4.320 0.008 0.000 0.196 111 K C 0.029 176.629 176.600 -0.000 0.000 1.117 111 K CA 0.517 56.810 56.287 0.009 0.000 0.965 111 K CB 0.940 33.442 32.500 0.004 0.000 0.983 111 K HN 0.514 nan 8.250 nan 0.000 0.531 112 I N 1.835 122.404 120.570 -0.003 0.000 2.533 112 I HA 0.224 4.400 4.170 0.008 0.000 0.290 112 I C -1.301 174.816 176.117 0.000 0.000 1.056 112 I CA -1.203 60.092 61.300 -0.009 0.000 1.057 112 I CB 2.342 40.323 38.000 -0.031 0.000 1.240 112 I HN -0.190 nan 8.210 nan 0.000 0.423 113 L N 7.557 128.786 121.223 0.009 0.000 2.287 113 L HA 0.613 4.958 4.340 0.008 0.000 0.287 113 L C -0.886 176.015 176.870 0.052 0.000 1.022 113 L CA -0.037 54.816 54.840 0.021 0.000 0.814 113 L CB 1.188 43.251 42.059 0.007 0.000 1.217 113 L HN 0.526 nan 8.230 nan 0.000 0.420 114 M N 5.945 125.592 119.600 0.078 0.000 2.294 114 M HA 0.609 5.094 4.480 0.008 0.000 0.335 114 M C -1.108 175.317 176.300 0.208 0.000 1.079 114 M CA -0.764 54.624 55.300 0.147 0.000 0.982 114 M CB 2.115 34.765 32.600 0.083 0.000 1.651 114 M HN 0.457 nan 8.290 nan 0.000 0.437 115 V N 2.672 122.695 119.914 0.182 0.000 2.888 115 V HA 0.813 4.938 4.120 0.008 0.000 0.309 115 V C -0.918 175.257 176.094 0.135 0.000 1.114 115 V CA -0.261 62.120 62.300 0.135 0.000 0.940 115 V CB 2.520 34.361 31.823 0.031 0.000 1.021 115 V HN 0.992 nan 8.190 nan 0.000 0.426 116 S N 4.332 120.087 115.700 0.092 0.000 2.607 116 S HA 0.887 5.362 4.470 0.008 0.000 0.303 116 S C -0.749 173.885 174.600 0.056 0.000 1.086 116 S CA -0.522 57.712 58.200 0.056 0.000 0.995 116 S CB 1.951 65.134 63.200 -0.028 0.000 1.084 116 S HN 1.431 nan 8.310 nan 0.000 0.507 117 N N -0.438 118.315 118.700 0.089 0.000 2.825 117 N HA 0.653 5.398 4.740 0.008 0.000 0.253 117 N C -1.407 174.209 175.510 0.177 0.000 1.426 117 N CA -0.888 52.245 53.050 0.139 0.000 0.851 117 N CB 1.087 39.662 38.487 0.146 0.000 1.470 117 N HN 0.918 nan 8.380 nan 0.000 0.517 118 A N -0.382 122.554 122.820 0.194 0.000 2.309 118 A HA 0.882 5.207 4.320 0.008 0.000 0.298 118 A C -0.376 177.338 177.584 0.217 0.000 1.165 118 A CA -0.080 52.068 52.037 0.185 0.000 0.821 118 A CB -0.017 19.085 19.000 0.169 0.000 1.102 118 A HN 1.103 nan 8.150 nan 0.000 0.500 119 A N 1.374 124.305 122.820 0.185 0.000 2.556 119 A HA 0.812 5.137 4.320 0.008 0.000 0.294 119 A C 0.116 177.754 177.584 0.090 0.000 1.091 119 A CA -0.099 52.031 52.037 0.155 0.000 0.704 119 A CB 1.224 20.338 19.000 0.191 0.000 1.300 119 A HN 1.807 nan 8.150 nan 0.000 0.406 120 G N -0.141 108.691 108.800 0.052 0.000 2.372 120 G HA2 0.509 4.474 3.960 0.008 0.000 0.283 120 G HA3 0.509 4.474 3.960 0.008 0.000 0.283 120 G C 0.319 175.214 174.900 -0.008 0.000 1.177 120 G CA 0.184 45.293 45.100 0.015 0.000 0.842 120 G HN 1.282 nan 8.290 nan 0.000 0.503 121 G N 1.304 110.092 108.800 -0.019 0.000 2.391 121 G HA2 0.390 4.356 3.960 0.008 0.000 0.305 121 G HA3 0.390 4.356 3.960 0.008 0.000 0.305 121 G C 0.870 175.748 174.900 -0.037 0.000 1.072 121 G CA -0.489 44.593 45.100 -0.030 0.000 1.016 121 G HN 0.534 nan 8.290 nan 0.000 0.418 122 L N 2.515 123.717 121.223 -0.035 0.000 2.084 122 L HA 0.069 4.414 4.340 0.008 0.000 0.202 122 L C 1.686 178.536 176.870 -0.033 0.000 1.074 122 L CA -0.025 54.796 54.840 -0.032 0.000 0.757 122 L CB -0.305 41.736 42.059 -0.028 0.000 0.918 122 L HN 0.439 nan 8.230 nan 0.000 0.444 123 N N 1.472 120.149 118.700 -0.037 0.000 2.301 123 N HA -0.123 4.622 4.740 0.008 0.000 0.267 123 N C 0.749 176.226 175.510 -0.055 0.000 1.304 123 N CA 0.282 53.306 53.050 -0.043 0.000 0.851 123 N CB 0.727 39.181 38.487 -0.055 0.000 1.070 123 N HN 0.110 nan 8.380 nan 0.000 0.483 124 R N 1.727 122.203 120.500 -0.041 0.000 2.280 124 R HA -0.057 4.288 4.340 0.008 0.000 0.207 124 R C 1.651 177.924 176.300 -0.046 0.000 1.043 124 R CA 0.692 56.768 56.100 -0.039 0.000 1.006 124 R CB -0.502 29.782 30.300 -0.026 0.000 0.885 124 R HN 0.693 nan 8.270 nan 0.000 0.467 125 S N -0.210 115.455 115.700 -0.057 0.000 2.527 125 S HA 0.090 4.565 4.470 0.008 0.000 0.222 125 S C 1.019 175.549 174.600 -0.118 0.000 0.985 125 S CA -0.185 57.978 58.200 -0.061 0.000 0.921 125 S CB -0.118 63.057 63.200 -0.041 0.000 0.772 125 S HN 0.086 nan 8.310 nan 0.000 0.529 126 L N 1.848 122.974 121.223 -0.161 0.000 2.397 126 L HA 0.374 4.719 4.340 0.008 0.000 0.271 126 L C 0.267 177.073 176.870 -0.106 0.000 1.148 126 L CA -0.188 54.526 54.840 -0.210 0.000 0.825 126 L CB 0.638 42.584 42.059 -0.188 0.000 1.117 126 L HN 0.118 nan 8.230 nan 0.000 0.456 127 K N 2.129 122.482 120.400 -0.078 0.000 2.156 127 K HA 0.440 4.765 4.320 0.008 0.000 0.250 127 K C -0.826 175.739 176.600 -0.058 0.000 0.955 127 K CA -1.121 55.137 56.287 -0.048 0.000 0.855 127 K CB 1.936 34.423 32.500 -0.022 0.000 1.101 127 K HN 0.232 nan 8.250 nan 0.000 0.434 128 L N 1.562 122.750 121.223 -0.058 0.000 2.540 128 L HA 0.054 4.399 4.340 0.008 0.000 0.276 128 L C 1.064 177.878 176.870 -0.093 0.000 1.212 128 L CA 1.967 56.767 54.840 -0.067 0.000 0.893 128 L CB -0.059 41.964 42.059 -0.061 0.000 1.138 128 L HN 0.959 nan 8.230 nan 0.000 0.491 129 G N 2.166 110.895 108.800 -0.119 0.000 2.176 129 G HA2 -0.252 3.713 3.960 0.008 0.000 0.253 129 G HA3 -0.252 3.713 3.960 0.008 0.000 0.253 129 G C 0.197 174.874 174.900 -0.372 0.000 0.979 129 G CA 0.135 45.109 45.100 -0.209 0.000 0.641 129 G HN 0.658 nan 8.290 nan 0.000 0.530 130 D N -0.176 120.092 120.400 -0.220 0.000 2.368 130 D HA 0.510 5.155 4.640 0.008 0.000 0.240 130 D C 0.458 176.658 176.300 -0.168 0.000 1.169 130 D CA 0.252 54.156 54.000 -0.160 0.000 0.906 130 D CB 0.238 41.076 40.800 0.063 0.000 1.187 130 D HN 0.181 nan 8.370 nan 0.000 0.435 131 F N 0.262 120.349 119.950 0.228 0.000 2.415 131 F HA 0.363 4.894 4.527 0.007 0.000 0.348 131 F C 0.151 176.147 175.800 0.327 0.000 1.119 131 F CA -0.946 57.230 58.000 0.292 0.000 1.069 131 F CB 1.303 40.517 39.000 0.356 0.000 1.124 131 F HN -0.129 nan 8.300 nan 0.000 0.472 132 V N 5.657 125.844 119.914 0.454 0.000 2.304 132 V HA 0.278 4.403 4.120 0.008 0.000 0.278 132 V C 0.200 176.443 176.094 0.248 0.000 1.018 132 V CA -0.757 61.739 62.300 0.327 0.000 0.814 132 V CB 0.982 32.932 31.823 0.212 0.000 1.021 132 V HN 0.582 nan 8.190 nan 0.000 0.440 133 I N 5.225 125.948 120.570 0.254 0.000 2.598 133 I HA 0.035 4.210 4.170 0.008 0.000 0.284 133 I C -0.015 176.082 176.117 -0.034 0.000 1.140 133 I CA -0.130 61.223 61.300 0.088 0.000 1.420 133 I CB 0.657 38.782 38.000 0.209 0.000 1.387 133 I HN 0.372 nan 8.210 nan 0.000 0.553 134 L N 8.236 129.322 121.223 -0.229 0.000 2.418 134 L HA 0.030 4.376 4.340 0.008 0.000 0.274 134 L C 1.339 177.938 176.870 -0.451 0.000 1.135 134 L CA 0.620 55.191 54.840 -0.448 0.000 0.870 134 L CB 0.291 41.821 42.059 -0.881 0.000 1.154 134 L HN 0.606 nan 8.230 nan 0.000 0.462 135 K N 0.122 120.368 120.400 -0.256 0.000 2.354 135 K HA 0.299 4.625 4.320 0.008 0.000 0.194 135 K C 0.056 176.651 176.600 -0.008 0.000 1.045 135 K CA -0.088 56.161 56.287 -0.064 0.000 1.026 135 K CB 0.695 33.212 32.500 0.029 0.000 0.866 135 K HN 0.455 nan 8.250 nan 0.000 0.530 136 D N -0.055 120.265 120.400 -0.133 0.000 2.665 136 D HA 0.222 4.867 4.640 0.008 0.000 0.287 136 D C -1.637 174.694 176.300 0.052 0.000 1.266 136 D CA -0.577 53.441 54.000 0.030 0.000 0.830 136 D CB 1.452 42.279 40.800 0.043 0.000 1.356 136 D HN 0.325 nan 8.370 nan 0.000 0.437 137 H N -1.100 118.093 119.070 0.204 0.000 3.008 137 H HA 0.638 5.200 4.556 0.010 0.000 0.354 137 H C -1.041 174.406 175.328 0.198 0.000 1.252 137 H CA -0.944 55.232 56.048 0.213 0.000 1.117 137 H CB 1.266 31.195 29.762 0.279 0.000 1.857 137 H HN 0.247 nan 8.280 nan 0.000 0.547 138 I N 2.404 123.247 120.570 0.456 0.000 2.411 138 I HA 0.102 4.277 4.170 0.008 0.000 0.284 138 I C -1.077 175.276 176.117 0.392 0.000 1.012 138 I CA -0.616 60.902 61.300 0.365 0.000 1.119 138 I CB 1.805 39.925 38.000 0.200 0.000 1.261 138 I HN 0.569 nan 8.210 nan 0.000 0.448 139 Y N 7.203 127.653 120.300 0.250 0.000 2.802 139 Y HA 0.284 4.840 4.550 0.009 0.000 0.330 139 Y C 0.974 176.928 175.900 0.091 0.000 1.193 139 Y CA -0.653 57.515 58.100 0.114 0.000 1.427 139 Y CB 0.596 39.109 38.460 0.088 0.000 1.357 139 Y HN 0.657 nan 8.280 nan 0.000 0.501 140 L N 5.018 126.356 121.223 0.192 0.000 2.012 140 L HA -0.164 4.181 4.340 0.008 0.000 0.210 140 L C -0.683 176.152 176.870 -0.058 0.000 1.073 140 L CA 1.142 56.016 54.840 0.058 0.000 0.748 140 L CB -1.636 40.459 42.059 0.060 0.000 0.891 140 L HN 0.474 nan 8.230 nan 0.000 0.431 141 P HA -0.147 nan 4.420 nan 0.000 0.215 141 P C 1.567 178.582 177.300 -0.476 0.000 1.153 141 P CA 1.728 64.700 63.100 -0.214 0.000 0.853 141 P CB -0.195 31.442 31.700 -0.106 0.000 0.788 142 G N -0.304 107.853 108.800 -1.071 0.000 2.408 142 G HA2 -0.203 3.762 3.960 0.008 0.000 0.217 142 G HA3 -0.203 3.762 3.960 0.008 0.000 0.217 142 G C 1.482 176.182 174.900 -0.334 0.000 1.150 142 G CA 0.433 44.943 45.100 -0.983 0.000 0.776 142 G HN 0.222 nan 8.290 nan 0.000 0.542 143 L N 0.602 121.708 121.223 -0.195 0.000 2.131 143 L HA 0.040 4.385 4.340 0.008 0.000 0.210 143 L C 2.668 179.498 176.870 -0.066 0.000 1.092 143 L CA 0.900 55.702 54.840 -0.064 0.000 0.759 143 L CB -0.307 41.748 42.059 -0.006 0.000 0.903 143 L HN 0.326 nan 8.230 nan 0.000 0.435 144 G N -1.170 107.573 108.800 -0.095 0.000 3.383 144 G HA2 0.217 4.182 3.960 0.008 0.000 0.251 144 G HA3 0.217 4.182 3.960 0.008 0.000 0.251 144 G C 0.752 175.610 174.900 -0.071 0.000 1.203 144 G CA -0.301 44.759 45.100 -0.066 0.000 0.852 144 G HN 0.219 nan 8.290 nan 0.000 0.531 145 L N -0.537 120.635 121.223 -0.087 0.000 4.793 145 L HA -0.131 4.214 4.340 0.008 0.000 0.404 145 L C 0.118 176.938 176.870 -0.082 0.000 1.022 145 L CA 0.363 55.162 54.840 -0.069 0.000 1.242 145 L CB -1.838 40.198 42.059 -0.039 0.000 2.049 145 L HN 0.301 nan 8.230 nan 0.000 0.637 146 N N 0.190 118.814 118.700 -0.128 0.000 2.380 146 N HA 0.161 4.906 4.740 0.008 0.000 0.255 146 N C 0.350 175.756 175.510 -0.172 0.000 1.158 146 N CA -0.083 52.897 53.050 -0.117 0.000 0.878 146 N CB -0.007 38.428 38.487 -0.086 0.000 1.138 146 N HN 0.394 nan 8.380 nan 0.000 0.509 147 N N 1.394 119.972 118.700 -0.204 0.000 2.458 147 N HA -0.013 4.732 4.740 0.008 0.000 0.258 147 N C 1.303 176.823 175.510 0.016 0.000 1.219 147 N CA -0.001 52.961 53.050 -0.147 0.000 0.902 147 N CB 0.964 39.411 38.487 -0.067 0.000 1.076 147 N HN 0.197 nan 8.380 nan 0.000 0.455 148 I N 3.679 124.337 120.570 0.148 0.000 2.423 148 I HA -0.227 3.948 4.170 0.008 0.000 0.254 148 I C 1.456 177.554 176.117 -0.032 0.000 1.151 148 I CA 1.085 62.418 61.300 0.055 0.000 1.421 148 I CB 0.238 38.272 38.000 0.057 0.000 1.079 148 I HN 0.593 nan 8.210 nan 0.000 0.431 149 L N 0.175 121.377 121.223 -0.035 0.000 2.591 149 L HA 0.088 4.433 4.340 0.008 0.000 0.228 149 L C 0.660 177.474 176.870 -0.094 0.000 1.133 149 L CA -0.366 54.404 54.840 -0.115 0.000 0.880 149 L CB 0.023 41.995 42.059 -0.145 0.000 1.033 149 L HN -0.082 nan 8.230 nan 0.000 0.450 150 V N 1.165 121.045 119.914 -0.057 0.000 2.644 150 V HA 0.337 4.462 4.120 0.008 0.000 0.305 150 V C 0.866 176.924 176.094 -0.060 0.000 1.053 150 V CA 0.913 63.183 62.300 -0.051 0.000 1.186 150 V CB -0.102 31.698 31.823 -0.039 0.000 0.895 150 V HN 0.556 nan 8.190 nan 0.000 0.490 151 G N 5.920 114.687 108.800 -0.056 0.000 2.371 151 G HA2 0.035 4.000 3.960 0.008 0.000 0.663 151 G HA3 0.035 4.000 3.960 0.008 0.000 0.663 151 G C -3.098 171.766 174.900 -0.060 0.000 1.311 151 G CA -0.966 44.102 45.100 -0.054 0.000 0.985 151 G HN 0.667 nan 8.290 nan 0.000 0.566 152 P HA 0.238 nan 4.420 nan 0.000 0.264 152 P C 0.015 177.284 177.300 -0.052 0.000 1.183 152 P CA -0.100 62.973 63.100 -0.045 0.000 0.763 152 P CB 0.384 32.067 31.700 -0.028 0.000 0.807 153 N N 2.646 121.313 118.700 -0.055 0.000 2.497 153 N HA -0.005 4.740 4.740 0.008 0.000 0.268 153 N C -0.354 175.175 175.510 0.032 0.000 1.171 153 N CA 0.012 53.043 53.050 -0.032 0.000 0.948 153 N CB 0.233 38.695 38.487 -0.041 0.000 1.069 153 N HN 0.148 nan 8.380 nan 0.000 0.460 154 Q N 2.526 122.384 119.800 0.096 0.000 2.441 154 Q HA 0.078 4.423 4.340 0.008 0.000 0.234 154 Q C 0.289 176.420 176.000 0.217 0.000 1.078 154 Q CA 0.038 55.948 55.803 0.177 0.000 0.907 154 Q CB 0.669 29.574 28.738 0.278 0.000 1.269 154 Q HN 0.721 nan 8.270 nan 0.000 0.502 155 E N 1.425 121.683 120.200 0.096 0.000 2.204 155 E HA -0.142 4.213 4.350 0.008 0.000 0.194 155 E C 1.376 177.965 176.600 -0.018 0.000 0.989 155 E CA 0.893 57.317 56.400 0.040 0.000 0.824 155 E CB 0.252 29.955 29.700 0.004 0.000 0.756 155 E HN 0.635 nan 8.360 nan 0.000 0.477 156 A N 0.322 123.097 122.820 -0.075 0.000 2.019 156 A HA -0.156 4.169 4.320 0.008 0.000 0.219 156 A C 1.628 178.992 177.584 -0.367 0.000 1.164 156 A CA 1.166 53.043 52.037 -0.267 0.000 0.644 156 A CB -0.366 18.377 19.000 -0.427 0.000 0.805 156 A HN 0.162 nan 8.150 nan 0.000 0.449 157 F N -1.403 118.546 119.950 -0.002 0.000 2.437 157 F HA 0.415 4.947 4.527 0.008 0.000 0.288 157 F C 1.514 177.191 175.800 -0.206 0.000 1.085 157 F CA 0.773 58.762 58.000 -0.019 0.000 1.430 157 F CB 0.050 39.110 39.000 0.100 0.000 1.120 157 F HN 0.382 nan 8.300 nan 0.000 0.556 158 G N -1.312 107.398 108.800 -0.150 0.000 2.428 158 G HA2 0.361 4.326 3.960 0.008 0.000 0.304 158 G HA3 0.361 4.326 3.960 0.008 0.000 0.304 158 G C -1.362 173.376 174.900 -0.270 0.000 1.303 158 G CA -0.526 44.212 45.100 -0.604 0.000 0.825 158 G HN -0.141 nan 8.290 nan 0.000 0.484 159 T N -1.131 113.290 114.554 -0.222 0.000 2.902 159 T HA 0.425 4.780 4.350 0.008 0.000 0.280 159 T C 1.657 176.404 174.700 0.079 0.000 0.992 159 T CA -0.111 61.983 62.100 -0.012 0.000 1.015 159 T CB 1.441 70.310 68.868 0.002 0.000 1.044 159 T HN 0.640 nan 8.240 nan 0.000 0.520 160 R N 1.426 121.882 120.500 -0.074 0.000 2.081 160 R HA 0.068 4.413 4.340 0.008 0.000 0.235 160 R C -0.029 175.992 176.300 -0.465 0.000 1.131 160 R CA 1.725 57.606 56.100 -0.365 0.000 0.960 160 R CB -0.314 29.566 30.300 -0.700 0.000 0.856 160 R HN 0.546 nan 8.270 nan 0.000 0.436 161 F N 2.587 122.589 119.950 0.087 0.000 2.371 161 F HA 0.415 4.946 4.527 0.008 0.000 0.343 161 F C -1.988 173.859 175.800 0.079 0.000 1.150 161 F CA -2.988 55.056 58.000 0.074 0.000 1.220 161 F CB 0.882 39.912 39.000 0.050 0.000 1.475 161 F HN -0.004 nan 8.300 nan 0.000 0.521 162 P HA 0.269 nan 4.420 nan 0.000 0.271 162 P C -0.312 177.075 177.300 0.145 0.000 1.216 162 P CA -0.080 63.122 63.100 0.171 0.000 0.771 162 P CB 1.259 33.079 31.700 0.200 0.000 0.864 163 A N 3.113 125.993 122.820 0.101 0.000 2.340 163 A HA 0.394 4.719 4.320 0.008 0.000 0.268 163 A C 0.105 177.718 177.584 0.049 0.000 1.100 163 A CA -0.287 51.793 52.037 0.072 0.000 0.803 163 A CB -0.009 19.020 19.000 0.050 0.000 1.043 163 A HN 0.470 nan 8.150 nan 0.000 0.488 164 L N 2.358 123.602 121.223 0.034 0.000 3.168 164 L HA 0.157 4.503 4.340 0.008 0.000 0.277 164 L C 1.677 178.531 176.870 -0.026 0.000 1.308 164 L CA 0.761 55.598 54.840 -0.005 0.000 0.976 164 L CB -0.000 42.060 42.059 0.002 0.000 1.383 164 L HN 0.834 nan 8.230 nan 0.000 0.572 165 S N -1.726 113.969 115.700 -0.007 0.000 2.362 165 S HA -0.063 4.412 4.470 0.008 0.000 0.221 165 S C 1.204 175.806 174.600 0.004 0.000 1.032 165 S CA 0.725 58.926 58.200 0.002 0.000 0.973 165 S CB -0.184 63.022 63.200 0.010 0.000 0.849 165 S HN 0.574 nan 8.310 nan 0.000 0.465 166 N N 0.582 119.280 118.700 -0.004 0.000 2.699 166 N HA 0.458 5.203 4.740 0.008 0.000 0.317 166 N C 0.999 176.487 175.510 -0.036 0.000 1.661 166 N CA 0.257 53.311 53.050 0.006 0.000 0.979 166 N CB 0.317 38.810 38.487 0.010 0.000 1.329 166 N HN 0.397 nan 8.380 nan 0.000 0.497 167 A N 0.369 123.132 122.820 -0.094 0.000 1.883 167 A HA -0.156 4.169 4.320 0.008 0.000 0.217 167 A C 0.229 177.549 177.584 -0.439 0.000 1.186 167 A CA 1.229 53.090 52.037 -0.293 0.000 0.624 167 A CB -0.424 18.317 19.000 -0.432 0.000 0.822 167 A HN 0.533 nan 8.150 nan 0.000 0.444 168 Y N 0.743 121.047 120.300 0.007 0.000 2.676 168 Y HA 0.352 4.906 4.550 0.006 0.000 0.338 168 Y C 0.013 175.936 175.900 0.039 0.000 1.057 168 Y CA -1.291 56.821 58.100 0.020 0.000 1.314 168 Y CB -0.157 38.310 38.460 0.011 0.000 1.164 168 Y HN 0.315 nan 8.280 nan 0.000 0.509 169 D N 2.795 123.257 120.400 0.104 0.000 2.662 169 D HA -0.117 4.529 4.640 0.008 0.000 0.233 169 D C 1.513 177.873 176.300 0.100 0.000 1.129 169 D CA 0.385 54.429 54.000 0.073 0.000 0.851 169 D CB 0.859 41.686 40.800 0.044 0.000 1.152 169 D HN 0.681 nan 8.370 nan 0.000 0.507 170 R N 2.677 123.222 120.500 0.075 0.000 2.115 170 R HA -0.142 4.203 4.340 0.008 0.000 0.230 170 R C 0.782 177.113 176.300 0.052 0.000 1.111 170 R CA 1.104 57.247 56.100 0.073 0.000 0.976 170 R CB -0.098 30.235 30.300 0.055 0.000 0.870 170 R HN 0.388 nan 8.270 nan 0.000 0.445 171 D N 1.252 121.669 120.400 0.028 0.000 2.149 171 D HA -0.056 4.589 4.640 0.008 0.000 0.201 171 D C 2.118 178.406 176.300 -0.021 0.000 0.972 171 D CA 0.997 54.999 54.000 0.002 0.000 0.835 171 D CB -0.048 40.746 40.800 -0.010 0.000 0.966 171 D HN 0.260 nan 8.370 nan 0.000 0.476 172 L N 0.399 121.609 121.223 -0.020 0.000 2.093 172 L HA -0.070 4.275 4.340 0.008 0.000 0.208 172 L C 2.589 179.415 176.870 -0.073 0.000 1.085 172 L CA 0.851 55.632 54.840 -0.100 0.000 0.755 172 L CB -0.185 41.832 42.059 -0.071 0.000 0.904 172 L HN -0.076 nan 8.230 nan 0.000 0.435 173 R N 0.243 120.805 120.500 0.102 0.000 2.073 173 R HA -0.193 4.152 4.340 0.008 0.000 0.234 173 R C 2.322 178.686 176.300 0.107 0.000 1.134 173 R CA 1.416 57.628 56.100 0.186 0.000 0.952 173 R CB -0.269 30.146 30.300 0.192 0.000 0.850 173 R HN 0.267 nan 8.270 nan 0.000 0.433 174 K N 0.948 121.382 120.400 0.057 0.000 2.009 174 K HA -0.194 4.131 4.320 0.008 0.000 0.210 174 K C 2.109 178.717 176.600 0.012 0.000 1.049 174 K CA 1.379 57.688 56.287 0.036 0.000 0.929 174 K CB -0.198 32.313 32.500 0.019 0.000 0.714 174 K HN 0.022 nan 8.250 nan 0.000 0.440 175 L N 1.033 122.235 121.223 -0.036 0.000 2.046 175 L HA -0.107 4.238 4.340 0.008 0.000 0.208 175 L C 2.227 179.063 176.870 -0.055 0.000 1.077 175 L CA 2.165 56.964 54.840 -0.069 0.000 0.747 175 L CB -0.791 41.189 42.059 -0.131 0.000 0.896 175 L HN 0.273 nan 8.230 nan 0.000 0.432 176 A N -1.176 121.584 122.820 -0.100 0.000 1.902 176 A HA -0.147 4.178 4.320 0.008 0.000 0.217 176 A C 2.257 180.058 177.584 0.362 0.000 1.181 176 A CA 2.012 54.061 52.037 0.020 0.000 0.623 176 A CB -1.095 17.804 19.000 -0.168 0.000 0.818 176 A HN 0.321 nan 8.150 nan 0.000 0.443 177 V N -0.252 119.797 119.914 0.225 0.000 2.427 177 V HA -0.287 3.838 4.120 0.008 0.000 0.248 177 V C 2.588 178.699 176.094 0.029 0.000 1.051 177 V CA 2.207 64.596 62.300 0.148 0.000 1.048 177 V CB -0.835 31.050 31.823 0.104 0.000 0.666 177 V HN 0.646 nan 8.190 nan 0.000 0.456 178 Q N -0.696 119.117 119.800 0.022 0.000 2.123 178 Q HA -0.114 4.231 4.340 0.008 0.000 0.199 178 Q C 2.317 178.289 176.000 -0.046 0.000 0.966 178 Q CA 1.391 57.181 55.803 -0.022 0.000 0.845 178 Q CB -0.162 28.567 28.738 -0.015 0.000 0.907 178 Q HN 0.526 nan 8.270 nan 0.000 0.439 179 V N 0.726 120.645 119.914 0.009 0.000 2.358 179 V HA -0.244 3.881 4.120 0.008 0.000 0.246 179 V C 2.199 178.186 176.094 -0.178 0.000 1.047 179 V CA 1.743 64.056 62.300 0.021 0.000 1.035 179 V CB -0.846 31.080 31.823 0.171 0.000 0.658 179 V HN 0.391 nan 8.190 nan 0.000 0.452 180 A N -0.645 121.961 122.820 -0.357 0.000 1.877 180 A HA -0.207 4.119 4.320 0.008 0.000 0.216 180 A C 2.250 179.297 177.584 -0.894 0.000 1.186 180 A CA 1.657 52.941 52.037 -1.255 0.000 0.620 180 A CB -0.442 17.907 19.000 -1.085 0.000 0.822 180 A HN 0.475 nan 8.150 nan 0.000 0.443 181 E N -0.098 119.847 120.200 -0.426 0.000 2.077 181 E HA -0.210 4.145 4.350 0.008 0.000 0.193 181 E C 2.031 178.506 176.600 -0.208 0.000 0.989 181 E CA 1.590 57.830 56.400 -0.268 0.000 0.800 181 E CB -0.291 29.319 29.700 -0.149 0.000 0.746 181 E HN 0.961 nan 8.360 nan 0.000 0.452 182 E N -0.155 119.942 120.200 -0.172 0.000 2.358 182 E HA -0.078 4.277 4.350 0.008 0.000 0.195 182 E C 0.923 177.470 176.600 -0.088 0.000 1.010 182 E CA 0.800 57.140 56.400 -0.099 0.000 0.856 182 E CB -0.135 29.530 29.700 -0.058 0.000 0.795 182 E HN 0.079 nan 8.360 nan 0.000 0.504 183 N N -0.137 118.468 118.700 -0.158 0.000 2.230 183 N HA 0.183 4.928 4.740 0.008 0.000 0.202 183 N C 0.424 175.945 175.510 0.019 0.000 1.119 183 N CA 0.494 53.525 53.050 -0.031 0.000 0.851 183 N CB 1.364 39.916 38.487 0.109 0.000 0.990 183 N HN 0.335 nan 8.380 nan 0.000 0.497 184 G N 0.873 109.610 108.800 -0.104 0.000 2.143 184 G HA2 -0.275 3.690 3.960 0.008 0.000 0.249 184 G HA3 -0.275 3.690 3.960 0.008 0.000 0.249 184 G C 0.226 175.162 174.900 0.060 0.000 0.981 184 G CA 0.417 45.509 45.100 -0.012 0.000 0.665 184 G HN 0.487 nan 8.290 nan 0.000 0.528 185 F N -1.122 118.780 119.950 -0.081 0.000 2.850 185 F HA 0.608 5.143 4.527 0.013 0.000 0.329 185 F C 1.362 177.080 175.800 -0.137 0.000 1.182 185 F CA -0.215 57.728 58.000 -0.096 0.000 1.270 185 F CB -0.040 38.909 39.000 -0.086 0.000 0.979 185 F HN 0.066 nan 8.300 nan 0.000 0.506 186 G N 1.818 110.445 108.800 -0.288 0.000 2.448 186 G HA2 -0.306 3.659 3.960 0.008 0.000 0.219 186 G HA3 -0.306 3.659 3.960 0.008 0.000 0.219 186 G C 1.554 176.364 174.900 -0.151 0.000 1.127 186 G CA 0.983 45.933 45.100 -0.250 0.000 0.766 186 G HN 0.546 nan 8.290 nan 0.000 0.552 187 N N 0.951 119.597 118.700 -0.090 0.000 2.453 187 N HA -0.039 4.706 4.740 0.008 0.000 0.183 187 N C 1.899 177.356 175.510 -0.090 0.000 1.041 187 N CA 0.594 53.597 53.050 -0.079 0.000 0.900 187 N CB -0.368 38.102 38.487 -0.027 0.000 0.961 187 N HN 0.384 nan 8.380 nan 0.000 0.443 188 L N 0.493 121.698 121.223 -0.029 0.000 2.509 188 L HA 0.199 4.544 4.340 0.008 0.000 0.222 188 L C 0.288 177.163 176.870 0.009 0.000 1.123 188 L CA 0.015 54.860 54.840 0.009 0.000 0.856 188 L CB 0.214 42.302 42.059 0.050 0.000 0.985 188 L HN -0.082 nan 8.230 nan 0.000 0.456 189 V N 0.420 120.269 119.914 -0.108 0.000 2.394 189 V HA 0.320 4.445 4.120 0.008 0.000 0.282 189 V C -0.137 175.790 176.094 -0.279 0.000 1.031 189 V CA -0.577 61.714 62.300 -0.015 0.000 0.881 189 V CB 1.099 32.922 31.823 0.000 0.000 0.982 189 V HN 0.159 nan 8.190 nan 0.000 0.451 190 H N 3.232 122.414 119.070 0.187 0.000 2.864 190 H HA 0.619 5.180 4.556 0.008 0.000 0.354 190 H C -1.113 174.312 175.328 0.161 0.000 1.208 190 H CA -0.889 55.243 56.048 0.139 0.000 1.191 190 H CB 2.379 32.205 29.762 0.105 0.000 1.889 190 H HN 0.549 nan 8.280 nan 0.000 0.574 191 Q N 0.103 120.054 119.800 0.251 0.000 2.394 191 Q HA 0.617 4.962 4.340 0.008 0.000 0.273 191 Q C -0.544 175.532 176.000 0.127 0.000 1.089 191 Q CA -1.071 54.833 55.803 0.168 0.000 0.812 191 Q CB 3.432 32.249 28.738 0.132 0.000 1.353 191 Q HN 0.883 nan 8.270 nan 0.000 0.438 192 G N -0.037 108.811 108.800 0.079 0.000 2.559 192 G HA2 0.457 4.423 3.960 0.008 0.000 0.291 192 G HA3 0.457 4.423 3.960 0.008 0.000 0.291 192 G C -1.571 173.346 174.900 0.029 0.000 1.424 192 G CA -0.516 44.620 45.100 0.059 0.000 0.786 192 G HN 0.330 nan 8.290 nan 0.000 0.485 193 V N 0.731 120.673 119.914 0.047 0.000 2.432 193 V HA 0.426 4.551 4.120 0.008 0.000 0.275 193 V C -0.699 175.466 176.094 0.118 0.000 1.043 193 V CA -0.507 61.833 62.300 0.066 0.000 0.925 193 V CB 1.027 32.889 31.823 0.066 0.000 0.985 193 V HN 0.657 nan 8.190 nan 0.000 0.466 194 Y N 4.985 125.289 120.300 0.007 0.000 2.330 194 Y HA 0.661 5.216 4.550 0.007 0.000 0.336 194 Y C -0.326 175.627 175.900 0.089 0.000 1.036 194 Y CA -0.596 57.524 58.100 0.033 0.000 1.125 194 Y CB 1.765 40.223 38.460 -0.003 0.000 1.194 194 Y HN 0.450 nan 8.280 nan 0.000 0.469 195 V N 8.582 128.375 119.914 -0.201 0.000 2.513 195 V HA 0.453 4.578 4.120 0.008 0.000 0.299 195 V C -0.697 175.239 176.094 -0.263 0.000 1.035 195 V CA -0.971 61.281 62.300 -0.080 0.000 0.889 195 V CB 1.575 33.378 31.823 -0.033 0.000 0.988 195 V HN 0.960 nan 8.190 nan 0.000 0.440 196 M N 6.166 125.792 119.600 0.043 0.000 2.108 196 M HA 0.448 4.933 4.480 0.008 0.000 0.354 196 M C -0.474 175.869 176.300 0.071 0.000 1.229 196 M CA -0.236 55.131 55.300 0.112 0.000 1.081 196 M CB 0.570 33.349 32.600 0.299 0.000 1.606 196 M HN 0.813 nan 8.290 nan 0.000 0.467 197 N N 3.738 122.455 118.700 0.029 0.000 2.426 197 N HA 0.338 5.083 4.740 0.008 0.000 0.257 197 N C 0.934 176.489 175.510 0.076 0.000 1.002 197 N CA 0.093 53.162 53.050 0.033 0.000 0.942 197 N CB 1.472 39.954 38.487 -0.009 0.000 1.112 197 N HN 0.817 nan 8.380 nan 0.000 0.499 198 G N 2.530 111.383 108.800 0.087 0.000 2.503 198 G HA2 0.080 4.045 3.960 0.008 0.000 0.221 198 G HA3 0.080 4.045 3.960 0.008 0.000 0.221 198 G C 0.832 175.812 174.900 0.134 0.000 1.131 198 G CA 0.758 45.930 45.100 0.120 0.000 0.756 198 G HN 1.175 nan 8.290 nan 0.000 0.572 199 G N -0.299 108.523 108.800 0.036 0.000 2.681 199 G HA2 -0.067 3.898 3.960 0.008 0.000 0.220 199 G HA3 -0.067 3.898 3.960 0.008 0.000 0.220 199 G C -1.124 173.739 174.900 -0.061 0.000 1.353 199 G CA 0.163 45.219 45.100 -0.073 0.000 0.872 199 G HN 0.463 nan 8.290 nan 0.000 0.557 200 P HA 0.272 nan 4.420 nan 0.000 0.261 200 P C 0.678 177.697 177.300 -0.468 0.000 1.268 200 P CA 0.118 62.925 63.100 -0.489 0.000 0.833 200 P CB -0.076 31.284 31.700 -0.567 0.000 1.231 201 C N 0.935 120.067 119.300 -0.280 0.000 2.657 201 C HA 0.091 4.556 4.460 0.008 0.000 0.420 201 C C 1.206 176.038 174.990 -0.262 0.000 1.323 201 C CA -0.199 58.684 59.018 -0.225 0.000 1.894 201 C CB -1.444 26.236 27.740 -0.099 0.000 2.681 201 C HN 0.246 nan 8.230 nan 0.000 0.613 202 Y N 0.819 121.062 120.300 -0.094 0.000 2.394 202 Y HA 0.159 4.714 4.550 0.008 0.000 0.351 202 Y C 0.992 176.861 175.900 -0.053 0.000 1.272 202 Y CA 0.126 58.184 58.100 -0.070 0.000 1.508 202 Y CB 0.458 38.885 38.460 -0.054 0.000 1.369 202 Y HN 0.584 nan 8.280 nan 0.000 0.639 203 E N 0.273 120.566 120.200 0.155 0.000 2.313 203 E HA 0.169 4.524 4.350 0.008 0.000 0.276 203 E C -0.150 176.479 176.600 0.047 0.000 1.031 203 E CA -0.489 55.948 56.400 0.063 0.000 0.857 203 E CB 0.568 30.293 29.700 0.042 0.000 1.040 203 E HN 0.501 nan 8.360 nan 0.000 0.408 204 T N 0.057 114.626 114.554 0.024 0.000 2.813 204 T HA 0.123 4.478 4.350 0.008 0.000 0.297 204 T C -1.734 172.969 174.700 0.006 0.000 1.036 204 T CA -1.475 60.633 62.100 0.014 0.000 1.044 204 T CB 0.711 69.583 68.868 0.007 0.000 0.993 204 T HN 0.135 nan 8.240 nan 0.000 0.535 205 P HA -0.079 nan 4.420 nan 0.000 0.216 205 P C 1.668 178.966 177.300 -0.004 0.000 1.153 205 P CA 1.676 64.773 63.100 -0.006 0.000 0.858 205 P CB -0.323 31.372 31.700 -0.008 0.000 0.789 206 A N -0.365 122.454 122.820 -0.002 0.000 1.930 206 A HA -0.219 4.106 4.320 0.008 0.000 0.217 206 A C 2.157 179.741 177.584 -0.001 0.000 1.175 206 A CA 1.628 53.664 52.037 -0.002 0.000 0.627 206 A CB -1.164 17.835 19.000 -0.001 0.000 0.815 206 A HN 0.166 nan 8.150 nan 0.000 0.443 207 E N -0.799 119.401 120.200 0.000 0.000 2.051 207 E HA -0.180 4.175 4.350 0.008 0.000 0.192 207 E C 2.074 178.673 176.600 -0.002 0.000 0.991 207 E CA 1.378 57.779 56.400 0.001 0.000 0.799 207 E CB -0.351 29.350 29.700 0.003 0.000 0.748 207 E HN 0.678 nan 8.360 nan 0.000 0.449 208 C N 0.390 119.689 119.300 -0.003 0.000 2.413 208 C HA -0.129 4.336 4.460 0.008 0.000 0.276 208 C C 2.841 177.826 174.990 -0.008 0.000 1.248 208 C CA 1.203 60.216 59.018 -0.008 0.000 1.742 208 C CB -0.998 26.737 27.740 -0.010 0.000 2.017 208 C HN 0.521 nan 8.230 nan 0.000 0.481 209 T N 0.905 115.455 114.554 -0.006 0.000 2.708 209 T HA -0.257 4.098 4.350 0.008 0.000 0.266 209 T C 1.816 176.515 174.700 -0.003 0.000 1.037 209 T CA 1.840 63.936 62.100 -0.005 0.000 1.146 209 T CB -0.385 68.480 68.868 -0.005 0.000 0.865 209 T HN 0.624 nan 8.240 nan 0.000 0.435 210 M N 0.623 120.222 119.600 -0.001 0.000 2.080 210 M HA -0.071 4.414 4.480 0.008 0.000 0.260 210 M C 1.988 178.290 176.300 0.003 0.000 1.068 210 M CA 1.702 57.003 55.300 0.002 0.000 1.109 210 M CB -0.327 32.275 32.600 0.003 0.000 1.342 210 M HN 0.220 nan 8.290 nan 0.000 0.405 211 L N 0.117 121.340 121.223 -0.000 0.000 2.056 211 L HA -0.210 4.135 4.340 0.008 0.000 0.207 211 L C 2.505 179.374 176.870 -0.001 0.000 1.078 211 L CA 0.606 55.445 54.840 -0.002 0.000 0.749 211 L CB -0.851 41.200 42.059 -0.013 0.000 0.901 211 L HN 0.385 nan 8.230 nan 0.000 0.433 212 L N 0.297 121.517 121.223 -0.005 0.000 2.046 212 L HA -0.188 4.157 4.340 0.008 0.000 0.208 212 L C 2.120 178.991 176.870 0.002 0.000 1.077 212 L CA 1.822 56.660 54.840 -0.004 0.000 0.747 212 L CB -0.741 41.313 42.059 -0.008 0.000 0.896 212 L HN 0.262 nan 8.230 nan 0.000 0.432 213 N N -1.013 117.689 118.700 0.004 0.000 2.494 213 N HA -0.058 4.687 4.740 0.008 0.000 0.182 213 N C 1.659 177.176 175.510 0.012 0.000 1.076 213 N CA 0.873 53.927 53.050 0.007 0.000 0.908 213 N CB -0.145 38.345 38.487 0.005 0.000 0.967 213 N HN 0.459 nan 8.380 nan 0.000 0.449 214 M N -0.755 118.853 119.600 0.014 0.000 2.557 214 M HA 0.052 4.537 4.480 0.008 0.000 0.259 214 M C 0.756 177.072 176.300 0.026 0.000 1.086 214 M CA 0.603 55.916 55.300 0.022 0.000 1.096 214 M CB 0.238 32.854 32.600 0.026 0.000 1.424 214 M HN 0.235 nan 8.290 nan 0.000 0.488 215 G N 0.115 108.928 108.800 0.022 0.000 2.135 215 G HA2 -0.177 3.788 3.960 0.008 0.000 0.183 215 G HA3 -0.177 3.788 3.960 0.008 0.000 0.183 215 G C -0.254 174.663 174.900 0.028 0.000 1.004 215 G CA -0.579 44.536 45.100 0.025 0.000 0.677 215 G HN 0.443 nan 8.290 nan 0.000 0.512 216 C N 0.636 119.948 119.300 0.020 0.000 2.365 216 C HA 0.632 5.097 4.460 0.008 0.000 0.351 216 C C 1.264 176.257 174.990 0.005 0.000 1.240 216 C CA -0.411 58.618 59.018 0.017 0.000 2.062 216 C CB 1.310 29.051 27.740 0.003 0.000 2.387 216 C HN 0.473 nan 8.230 nan 0.000 0.537 217 D N 0.311 120.717 120.400 0.010 0.000 2.394 217 D HA 0.085 4.730 4.640 0.008 0.000 0.226 217 D C 0.375 176.669 176.300 -0.009 0.000 0.990 217 D CA 1.150 55.151 54.000 0.002 0.000 0.902 217 D CB 0.630 41.441 40.800 0.019 0.000 1.038 217 D HN 0.539 nan 8.370 nan 0.000 0.499 218 V N -1.324 118.583 119.914 -0.012 0.000 3.007 218 V HA 0.683 4.808 4.120 0.008 0.000 0.311 218 V C -0.676 175.307 176.094 -0.185 0.000 1.120 218 V CA -1.022 61.254 62.300 -0.041 0.000 0.980 218 V CB 2.612 34.464 31.823 0.049 0.000 1.033 218 V HN -0.179 nan 8.190 nan 0.000 0.429 219 V N 2.242 122.028 119.914 -0.212 0.000 2.656 219 V HA 1.037 5.162 4.120 0.008 0.000 0.307 219 V C 0.250 176.159 176.094 -0.310 0.000 1.051 219 V CA 0.814 62.910 62.300 -0.340 0.000 0.893 219 V CB 1.408 33.137 31.823 -0.156 0.000 0.999 219 V HN 1.693 nan 8.190 nan 0.000 0.426 220 G N 4.390 112.897 108.800 -0.488 0.000 2.788 220 G HA2 0.524 4.489 3.960 0.008 0.000 0.293 220 G HA3 0.524 4.489 3.960 0.008 0.000 0.293 220 G C -0.602 174.349 174.900 0.086 0.000 1.392 220 G CA -0.630 44.438 45.100 -0.054 0.000 0.810 220 G HN 0.668 nan 8.290 nan 0.000 0.508 221 M N 0.910 120.647 119.600 0.228 0.000 2.496 221 M HA 0.297 4.782 4.480 0.008 0.000 0.330 221 M C 0.554 177.074 176.300 0.367 0.000 1.133 221 M CA -0.179 55.276 55.300 0.258 0.000 0.964 221 M CB 0.756 33.475 32.600 0.198 0.000 1.401 221 M HN 0.565 nan 8.290 nan 0.000 0.520 222 S N -2.517 113.418 115.700 0.392 0.000 2.819 222 S HA 0.702 5.177 4.470 0.008 0.000 0.299 222 S C 0.461 175.149 174.600 0.148 0.000 1.192 222 S CA 0.210 58.597 58.200 0.311 0.000 0.847 222 S CB 2.075 65.516 63.200 0.402 0.000 1.224 222 S HN 0.209 nan 8.310 nan 0.000 0.537 223 T N 0.639 115.204 114.554 0.017 0.000 12.518 223 T HA -0.211 4.144 4.350 0.008 0.000 0.408 223 T C 1.244 175.828 174.700 -0.194 0.000 1.526 223 T CA 1.369 63.398 62.100 -0.120 0.000 2.493 223 T CB -2.163 66.545 68.868 -0.267 0.000 2.732 223 T HN 0.706 nan 8.240 nan 0.000 0.713 224 I N 2.192 122.609 120.570 -0.255 0.000 2.208 224 I HA -0.118 4.057 4.170 0.008 0.000 0.245 224 I C -0.705 175.086 176.117 -0.543 0.000 1.097 224 I CA 1.913 62.908 61.300 -0.509 0.000 1.363 224 I CB -1.326 36.214 38.000 -0.767 0.000 1.051 224 I HN 0.349 nan 8.210 nan 0.000 0.413 225 P HA -0.157 nan 4.420 nan 0.000 0.215 225 P C 1.306 178.506 177.300 -0.168 0.000 1.153 225 P CA 1.443 64.414 63.100 -0.214 0.000 0.853 225 P CB 0.025 31.700 31.700 -0.043 0.000 0.788 226 E N -0.737 119.376 120.200 -0.145 0.000 2.110 226 E HA -0.109 4.246 4.350 0.008 0.000 0.193 226 E C 2.000 178.528 176.600 -0.120 0.000 0.988 226 E CA 0.902 57.231 56.400 -0.119 0.000 0.804 226 E CB -1.001 28.642 29.700 -0.094 0.000 0.745 226 E HN -0.003 nan 8.360 nan 0.000 0.458 227 V N 0.331 120.157 119.914 -0.147 0.000 2.343 227 V HA -0.237 3.888 4.120 0.008 0.000 0.247 227 V C 2.201 178.219 176.094 -0.127 0.000 1.051 227 V CA 1.335 63.548 62.300 -0.145 0.000 1.036 227 V CB -0.390 31.343 31.823 -0.150 0.000 0.654 227 V HN 0.155 nan 8.190 nan 0.000 0.451 228 V N -0.157 119.672 119.914 -0.143 0.000 2.343 228 V HA -0.232 3.894 4.120 0.008 0.000 0.247 228 V C 2.308 178.388 176.094 -0.024 0.000 1.051 228 V CA 1.753 64.013 62.300 -0.065 0.000 1.036 228 V CB -0.470 31.309 31.823 -0.073 0.000 0.654 228 V HN 0.387 nan 8.190 nan 0.000 0.451 229 I N 0.465 120.996 120.570 -0.065 0.000 2.252 229 I HA -0.188 3.987 4.170 0.008 0.000 0.245 229 I C 2.699 178.813 176.117 -0.005 0.000 1.102 229 I CA 1.868 63.134 61.300 -0.057 0.000 1.385 229 I CB -1.642 36.282 38.000 -0.126 0.000 1.064 229 I HN 0.308 nan 8.210 nan 0.000 0.414 230 A N 0.899 123.697 122.820 -0.035 0.000 1.877 230 A HA -0.196 4.129 4.320 0.008 0.000 0.216 230 A C 2.372 179.953 177.584 -0.004 0.000 1.186 230 A CA 1.323 53.346 52.037 -0.024 0.000 0.620 230 A CB -0.419 18.552 19.000 -0.047 0.000 0.822 230 A HN 0.223 nan 8.150 nan 0.000 0.443 231 R N -0.792 119.699 120.500 -0.015 0.000 2.092 231 R HA -0.109 4.236 4.340 0.008 0.000 0.231 231 R C 2.119 178.443 176.300 0.040 0.000 1.119 231 R CA 1.450 57.544 56.100 -0.010 0.000 0.970 231 R CB -1.231 29.047 30.300 -0.037 0.000 0.864 231 R HN 0.857 nan 8.270 nan 0.000 0.440 232 H N 0.469 119.529 119.070 -0.016 0.000 2.387 232 H HA -0.121 4.440 4.556 0.008 0.000 0.299 232 H C 1.316 176.665 175.328 0.034 0.000 1.099 232 H CA 1.937 57.990 56.048 0.007 0.000 1.315 232 H CB 0.229 29.989 29.762 -0.004 0.000 1.380 232 H HN 0.327 nan 8.280 nan 0.000 0.513 233 C N -0.683 118.643 119.300 0.043 0.000 2.693 233 C HA 0.570 5.035 4.460 0.008 0.000 0.286 233 C C 1.616 176.619 174.990 0.021 0.000 1.277 233 C CA 0.267 59.313 59.018 0.047 0.000 1.705 233 C CB -0.591 27.273 27.740 0.207 0.000 1.879 233 C HN 0.742 nan 8.230 nan 0.000 0.607 234 G N 1.378 110.174 108.800 -0.007 0.000 2.136 234 G HA2 -0.210 3.755 3.960 0.008 0.000 0.242 234 G HA3 -0.210 3.755 3.960 0.008 0.000 0.242 234 G C -0.200 174.697 174.900 -0.004 0.000 0.989 234 G CA 0.215 45.308 45.100 -0.012 0.000 0.682 234 G HN 0.715 nan 8.290 nan 0.000 0.522 235 I N 1.058 121.629 120.570 0.001 0.000 2.441 235 I HA 0.188 4.363 4.170 0.008 0.000 0.287 235 I C 1.064 177.170 176.117 -0.019 0.000 1.049 235 I CA -0.355 60.944 61.300 -0.003 0.000 1.381 235 I CB 0.871 38.873 38.000 0.003 0.000 1.409 235 I HN 0.184 nan 8.210 nan 0.000 0.523 236 Q N 4.469 124.259 119.800 -0.016 0.000 2.340 236 Q HA 0.389 4.734 4.340 0.008 0.000 0.249 236 Q C -0.949 175.042 176.000 -0.014 0.000 0.957 236 Q CA -0.310 55.481 55.803 -0.020 0.000 0.882 236 Q CB 1.829 30.559 28.738 -0.013 0.000 1.235 236 Q HN 0.414 nan 8.270 nan 0.000 0.439 237 V N 3.219 123.121 119.914 -0.018 0.000 2.540 237 V HA 0.434 4.559 4.120 0.008 0.000 0.302 237 V C -1.090 175.078 176.094 0.123 0.000 1.035 237 V CA -0.727 61.574 62.300 0.001 0.000 0.873 237 V CB 1.265 33.014 31.823 -0.123 0.000 0.992 237 V HN 0.640 nan 8.190 nan 0.000 0.428 238 F N 4.219 124.150 119.950 -0.033 0.000 2.493 238 F HA 0.848 5.379 4.527 0.006 0.000 0.329 238 F C -0.014 175.785 175.800 -0.002 0.000 1.126 238 F CA -0.347 57.629 58.000 -0.039 0.000 0.937 238 F CB 1.383 40.262 39.000 -0.202 0.000 1.146 238 F HN 0.600 nan 8.300 nan 0.000 0.442 239 A N 5.374 127.806 122.820 -0.647 0.000 2.422 239 A HA 0.805 5.130 4.320 0.008 0.000 0.302 239 A C -2.003 175.200 177.584 -0.634 0.000 1.041 239 A CA -0.667 51.082 52.037 -0.481 0.000 0.708 239 A CB 1.690 20.623 19.000 -0.111 0.000 1.257 239 A HN 0.617 nan 8.150 nan 0.000 0.414 240 V N 1.390 121.084 119.914 -0.366 0.000 2.638 240 V HA 0.499 4.624 4.120 0.008 0.000 0.306 240 V C 0.099 176.231 176.094 0.063 0.000 1.052 240 V CA -0.592 61.633 62.300 -0.126 0.000 0.885 240 V CB 2.039 33.873 31.823 0.018 0.000 0.999 240 V HN 0.867 nan 8.190 nan 0.000 0.424 241 S N 4.491 120.275 115.700 0.140 0.000 2.475 241 S HA 0.553 5.028 4.470 0.008 0.000 0.281 241 S C -0.395 174.382 174.600 0.295 0.000 1.198 241 S CA -0.335 57.995 58.200 0.217 0.000 1.063 241 S CB 1.084 64.443 63.200 0.264 0.000 0.972 241 S HN 0.565 nan 8.310 nan 0.000 0.486 242 L N 5.403 126.793 121.223 0.279 0.000 2.319 242 L HA 0.370 4.715 4.340 0.008 0.000 0.280 242 L C -0.494 176.462 176.870 0.143 0.000 1.099 242 L CA -0.073 54.919 54.840 0.253 0.000 0.828 242 L CB 0.798 42.997 42.059 0.233 0.000 1.150 242 L HN 0.430 nan 8.230 nan 0.000 0.442 243 V N 5.536 125.496 119.914 0.077 0.000 2.364 243 V HA 0.100 4.225 4.120 0.008 0.000 0.252 243 V C 1.302 177.398 176.094 0.003 0.000 1.075 243 V CA 0.659 62.979 62.300 0.033 0.000 1.033 243 V CB -0.271 31.550 31.823 -0.004 0.000 1.116 243 V HN 1.018 nan 8.190 nan 0.000 0.488 244 T N 0.769 115.337 114.554 0.024 0.000 3.044 244 T HA 0.131 4.486 4.350 0.008 0.000 0.250 244 T C 0.498 175.180 174.700 -0.029 0.000 1.081 244 T CA 0.204 62.307 62.100 0.005 0.000 1.040 244 T CB -0.171 68.722 68.868 0.040 0.000 0.962 244 T HN 0.717 nan 8.240 nan 0.000 0.506 245 N N 0.060 118.738 118.700 -0.035 0.000 2.331 245 N HA 0.463 5.208 4.740 0.008 0.000 0.280 245 N C -1.465 174.007 175.510 -0.063 0.000 1.155 245 N CA -1.110 51.893 53.050 -0.078 0.000 0.822 245 N CB 1.109 39.504 38.487 -0.153 0.000 1.619 245 N HN -0.128 nan 8.380 nan 0.000 0.476 246 I N 1.679 122.206 120.570 -0.071 0.000 2.312 246 I HA 0.223 4.398 4.170 0.008 0.000 0.291 246 I C 0.238 176.316 176.117 -0.064 0.000 1.031 246 I CA -0.356 60.908 61.300 -0.060 0.000 1.293 246 I CB 0.412 38.379 38.000 -0.056 0.000 1.403 246 I HN 0.620 nan 8.210 nan 0.000 0.484 247 S N 5.378 121.046 115.700 -0.052 0.000 2.552 247 S HA 0.176 4.651 4.470 0.008 0.000 0.289 247 S C 0.268 174.842 174.600 -0.044 0.000 1.304 247 S CA -0.470 57.702 58.200 -0.047 0.000 1.063 247 S CB 0.762 63.943 63.200 -0.032 0.000 0.848 247 S HN 0.354 nan 8.310 nan 0.000 0.499 248 V N 5.529 125.417 119.914 -0.044 0.000 2.364 248 V HA 0.193 4.318 4.120 0.008 0.000 0.272 248 V C 0.842 176.921 176.094 -0.025 0.000 1.036 248 V CA -0.244 62.034 62.300 -0.037 0.000 0.880 248 V CB 0.837 32.636 31.823 -0.041 0.000 0.991 248 V HN 0.834 nan 8.190 nan 0.000 0.460 249 L N 1.980 123.190 121.223 -0.022 0.000 2.585 249 L HA 0.337 4.682 4.340 0.008 0.000 0.226 249 L C 0.411 177.273 176.870 -0.014 0.000 1.113 249 L CA 0.312 55.142 54.840 -0.016 0.000 0.876 249 L CB 0.144 42.194 42.059 -0.015 0.000 1.072 249 L HN 0.592 nan 8.230 nan 0.000 0.468 250 D N 0.036 120.427 120.400 -0.015 0.000 2.344 250 D HA 0.217 4.862 4.640 0.008 0.000 0.239 250 D C 1.062 177.354 176.300 -0.013 0.000 1.064 250 D CA -0.394 53.599 54.000 -0.013 0.000 0.829 250 D CB 2.264 43.056 40.800 -0.014 0.000 1.129 250 D HN -0.083 nan 8.370 nan 0.000 0.506 251 V N 1.831 121.739 119.914 -0.010 0.000 2.626 251 V HA -0.109 4.016 4.120 0.008 0.000 0.252 251 V C 1.467 177.555 176.094 -0.010 0.000 1.067 251 V CA 1.292 63.587 62.300 -0.009 0.000 1.081 251 V CB -0.748 31.071 31.823 -0.007 0.000 0.686 251 V HN 0.536 nan 8.190 nan 0.000 0.468 252 E N 1.033 121.227 120.200 -0.010 0.000 2.427 252 E HA 0.063 4.418 4.350 0.008 0.000 0.196 252 E C 1.247 177.839 176.600 -0.012 0.000 1.028 252 E CA 0.485 56.879 56.400 -0.010 0.000 0.864 252 E CB 0.116 29.811 29.700 -0.009 0.000 0.813 252 E HN 0.576 nan 8.360 nan 0.000 0.514 253 S N 0.834 116.526 115.700 -0.015 0.000 2.564 253 S HA -0.017 4.458 4.470 0.008 0.000 0.278 253 S C 0.531 175.119 174.600 -0.019 0.000 1.333 253 S CA -0.546 57.643 58.200 -0.018 0.000 1.048 253 S CB 0.706 63.893 63.200 -0.021 0.000 0.900 253 S HN 0.018 nan 8.310 nan 0.000 0.505 254 D N 2.285 122.672 120.400 -0.020 0.000 2.348 254 D HA 0.107 4.752 4.640 0.008 0.000 0.211 254 D C 0.104 176.387 176.300 -0.028 0.000 0.998 254 D CA 0.249 54.236 54.000 -0.021 0.000 0.873 254 D CB -0.075 40.714 40.800 -0.019 0.000 0.925 254 D HN 0.297 nan 8.370 nan 0.000 0.524 255 L N 1.588 122.792 121.223 -0.032 0.000 2.456 255 L HA 0.116 4.461 4.340 0.008 0.000 0.272 255 L C 0.723 177.563 176.870 -0.051 0.000 1.189 255 L CA 0.577 55.392 54.840 -0.042 0.000 0.846 255 L CB 0.151 42.185 42.059 -0.043 0.000 1.111 255 L HN 0.025 nan 8.230 nan 0.000 0.475 256 K N 2.158 122.517 120.400 -0.068 0.000 2.587 256 K HA 0.604 4.929 4.320 0.008 0.000 0.276 256 K C -2.989 173.523 176.600 -0.146 0.000 0.956 256 K CA -1.590 54.643 56.287 -0.089 0.000 0.857 256 K CB 1.196 33.658 32.500 -0.062 0.000 1.431 256 K HN 0.255 nan 8.250 nan 0.000 0.420 257 P HA 0.145 nan 4.420 nan 0.000 0.276 257 P C -1.410 175.678 177.300 -0.353 0.000 1.235 257 P CA -0.146 62.690 63.100 -0.440 0.000 0.772 257 P CB 0.481 31.641 31.700 -0.900 0.000 0.871 258 N N 0.476 119.028 118.700 -0.247 0.000 2.346 258 N HA 0.118 4.863 4.740 0.008 0.000 0.289 258 N C 0.833 176.340 175.510 -0.005 0.000 1.027 258 N CA -0.499 52.504 53.050 -0.079 0.000 0.864 258 N CB 0.935 39.390 38.487 -0.053 0.000 1.370 258 N HN 0.355 nan 8.380 nan 0.000 0.481 259 H N 2.309 121.403 119.070 0.039 0.000 2.423 259 H HA 0.048 4.609 4.556 0.008 0.000 0.297 259 H C 0.930 176.283 175.328 0.042 0.000 1.075 259 H CA 1.708 57.818 56.048 0.103 0.000 1.342 259 H CB 0.552 30.400 29.762 0.144 0.000 1.395 259 H HN 0.601 nan 8.280 nan 0.000 0.530 260 E N 0.630 120.805 120.200 -0.042 0.000 2.106 260 E HA -0.143 4.212 4.350 0.008 0.000 0.192 260 E C 2.038 178.575 176.600 -0.105 0.000 0.984 260 E CA 1.031 57.373 56.400 -0.097 0.000 0.806 260 E CB -0.053 29.628 29.700 -0.031 0.000 0.750 260 E HN 0.710 nan 8.360 nan 0.000 0.458 261 E N 0.319 120.471 120.200 -0.081 0.000 2.152 261 E HA -0.085 4.270 4.350 0.008 0.000 0.192 261 E C 2.206 178.753 176.600 -0.089 0.000 0.983 261 E CA 0.606 56.959 56.400 -0.077 0.000 0.818 261 E CB 0.115 29.772 29.700 -0.071 0.000 0.758 261 E HN -0.003 nan 8.360 nan 0.000 0.467 262 V N 1.522 121.374 119.914 -0.103 0.000 2.295 262 V HA -0.261 3.864 4.120 0.008 0.000 0.246 262 V C 2.259 178.288 176.094 -0.107 0.000 1.049 262 V CA 1.523 63.775 62.300 -0.079 0.000 1.024 262 V CB -0.356 31.469 31.823 0.004 0.000 0.648 262 V HN 0.285 nan 8.190 nan 0.000 0.447 263 L N -0.175 120.920 121.223 -0.213 0.000 2.093 263 L HA -0.130 4.215 4.340 0.008 0.000 0.208 263 L C 2.704 179.520 176.870 -0.091 0.000 1.085 263 L CA 1.446 56.184 54.840 -0.171 0.000 0.755 263 L CB -0.802 41.114 42.059 -0.239 0.000 0.904 263 L HN 0.370 nan 8.230 nan 0.000 0.435 264 A N -0.375 122.393 122.820 -0.087 0.000 1.902 264 A HA -0.188 4.137 4.320 0.008 0.000 0.217 264 A C 2.364 179.921 177.584 -0.045 0.000 1.181 264 A CA 2.273 54.276 52.037 -0.057 0.000 0.623 264 A CB -0.842 18.125 19.000 -0.055 0.000 0.818 264 A HN 0.355 nan 8.150 nan 0.000 0.443 265 T N -0.283 114.243 114.554 -0.048 0.000 2.746 265 T HA -0.040 4.315 4.350 0.008 0.000 0.267 265 T C 1.963 176.649 174.700 -0.023 0.000 1.039 265 T CA 1.476 63.552 62.100 -0.040 0.000 1.142 265 T CB -0.596 68.246 68.868 -0.043 0.000 0.866 265 T HN 0.589 nan 8.240 nan 0.000 0.444 266 G N 1.061 109.855 108.800 -0.010 0.000 2.421 266 G HA2 -0.064 3.901 3.960 0.008 0.000 0.216 266 G HA3 -0.064 3.901 3.960 0.008 0.000 0.216 266 G C 1.823 176.731 174.900 0.013 0.000 1.171 266 G CA 0.896 46.007 45.100 0.018 0.000 0.775 266 G HN 0.574 nan 8.290 nan 0.000 0.543 267 A N 0.097 122.913 122.820 -0.007 0.000 1.969 267 A HA -0.050 4.275 4.320 0.008 0.000 0.218 267 A C 2.288 179.868 177.584 -0.006 0.000 1.169 267 A CA 2.151 54.184 52.037 -0.008 0.000 0.635 267 A CB -0.387 18.602 19.000 -0.017 0.000 0.810 267 A HN 0.428 nan 8.150 nan 0.000 0.445 268 Q N -0.514 119.278 119.800 -0.012 0.000 2.119 268 Q HA -0.068 4.277 4.340 0.008 0.000 0.201 268 Q C 1.869 177.864 176.000 -0.007 0.000 0.972 268 Q CA 1.278 57.071 55.803 -0.016 0.000 0.847 268 Q CB -0.028 28.693 28.738 -0.029 0.000 0.903 268 Q HN 0.416 nan 8.270 nan 0.000 0.433 269 R N -0.539 119.967 120.500 0.010 0.000 2.310 269 R HA 0.237 4.582 4.340 0.008 0.000 0.202 269 R C 1.627 177.986 176.300 0.098 0.000 0.933 269 R CA 0.672 56.806 56.100 0.057 0.000 1.054 269 R CB -0.232 30.112 30.300 0.074 0.000 0.985 269 R HN 0.332 nan 8.270 nan 0.000 0.489 270 A N 1.296 124.144 122.820 0.046 0.000 1.933 270 A HA -0.181 4.144 4.320 0.008 0.000 0.218 270 A C 1.931 179.521 177.584 0.011 0.000 1.175 270 A CA 1.290 53.342 52.037 0.024 0.000 0.628 270 A CB -0.179 18.822 19.000 0.002 0.000 0.814 270 A HN 0.312 nan 8.150 nan 0.000 0.444 271 E N -0.895 119.310 120.200 0.008 0.000 2.047 271 E HA -0.173 4.182 4.350 0.008 0.000 0.191 271 E C 1.957 178.554 176.600 -0.006 0.000 0.987 271 E CA 1.208 57.608 56.400 0.000 0.000 0.799 271 E CB -0.240 29.457 29.700 -0.005 0.000 0.752 271 E HN 0.496 nan 8.360 nan 0.000 0.449 272 L N 0.634 121.848 121.223 -0.014 0.000 2.056 272 L HA -0.120 4.225 4.340 0.008 0.000 0.207 272 L C 2.332 179.173 176.870 -0.049 0.000 1.078 272 L CA 1.584 56.366 54.840 -0.097 0.000 0.749 272 L CB -0.335 41.654 42.059 -0.117 0.000 0.901 272 L HN 0.128 nan 8.230 nan 0.000 0.433 273 M N -0.785 118.851 119.600 0.061 0.000 2.159 273 M HA -0.226 4.259 4.480 0.008 0.000 0.263 273 M C 2.296 178.602 176.300 0.009 0.000 1.063 273 M CA 1.991 57.307 55.300 0.026 0.000 1.110 273 M CB -0.428 32.181 32.600 0.016 0.000 1.374 273 M HN 0.487 nan 8.290 nan 0.000 0.411 274 Q N -1.139 118.651 119.800 -0.017 0.000 2.079 274 Q HA -0.185 4.160 4.340 0.008 0.000 0.200 274 Q C 2.123 178.192 176.000 0.115 0.000 0.974 274 Q CA 2.073 57.877 55.803 0.003 0.000 0.840 274 Q CB -0.327 28.407 28.738 -0.007 0.000 0.898 274 Q HN 0.613 nan 8.270 nan 0.000 0.430 275 S N -0.548 115.220 115.700 0.113 0.000 2.382 275 S HA -0.160 4.315 4.470 0.008 0.000 0.228 275 S C 1.425 176.202 174.600 0.296 0.000 1.027 275 S CA 1.162 59.453 58.200 0.152 0.000 0.991 275 S CB -0.507 62.747 63.200 0.090 0.000 0.823 275 S HN 0.684 nan 8.310 nan 0.000 0.469 276 W N 1.371 122.740 121.300 0.117 0.000 2.354 276 W HA 0.012 4.674 4.660 0.003 0.000 0.315 276 W C 1.620 178.286 176.519 0.245 0.000 1.206 276 W CA 0.791 58.285 57.345 0.248 0.000 1.290 276 W CB -1.238 28.352 29.460 0.216 0.000 1.152 276 W HN 0.350 nan 8.180 nan 0.000 0.489 277 F N 1.157 121.125 119.950 0.030 0.000 2.134 277 F HA -0.174 4.359 4.527 0.011 0.000 0.299 277 F C 2.405 178.167 175.800 -0.063 0.000 1.097 277 F CA 2.127 60.051 58.000 -0.126 0.000 1.264 277 F CB -1.143 37.813 39.000 -0.074 0.000 1.001 277 F HN -0.027 nan 8.300 nan 0.000 0.479 278 E N -0.161 120.157 120.200 0.196 0.000 2.110 278 E HA -0.220 4.136 4.350 0.008 0.000 0.193 278 E C 2.036 178.680 176.600 0.073 0.000 0.988 278 E CA 1.296 57.762 56.400 0.110 0.000 0.804 278 E CB -0.148 29.616 29.700 0.107 0.000 0.745 278 E HN 0.385 nan 8.360 nan 0.000 0.458 279 K N 0.100 120.569 120.400 0.115 0.000 2.296 279 K HA 0.008 4.333 4.320 0.008 0.000 0.200 279 K C 1.987 178.602 176.600 0.025 0.000 1.048 279 K CA 0.406 56.752 56.287 0.099 0.000 0.966 279 K CB 0.158 32.768 32.500 0.184 0.000 0.754 279 K HN 0.104 nan 8.250 nan 0.000 0.466 280 I N 0.961 121.495 120.570 -0.059 0.000 2.163 280 I HA -0.263 3.913 4.170 0.008 0.000 0.240 280 I C 2.083 178.088 176.117 -0.187 0.000 1.081 280 I CA 1.276 62.445 61.300 -0.219 0.000 1.353 280 I CB -0.151 37.522 38.000 -0.545 0.000 1.054 280 I HN 0.066 nan 8.210 nan 0.000 0.407 281 I N 0.506 120.982 120.570 -0.156 0.000 2.335 281 I HA -0.306 3.869 4.170 0.008 0.000 0.251 281 I C 2.514 178.595 176.117 -0.062 0.000 1.129 281 I CA 1.379 62.614 61.300 -0.108 0.000 1.402 281 I CB -0.366 37.596 38.000 -0.063 0.000 1.069 281 I HN 0.290 nan 8.210 nan 0.000 0.424 282 E N 1.232 121.411 120.200 -0.036 0.000 2.085 282 E HA -0.235 4.121 4.350 0.008 0.000 0.194 282 E C 1.772 178.357 176.600 -0.026 0.000 0.994 282 E CA 1.277 57.668 56.400 -0.016 0.000 0.801 282 E CB 0.147 29.852 29.700 0.007 0.000 0.743 282 E HN 0.410 nan 8.360 nan 0.000 0.453 283 K N -0.024 120.352 120.400 -0.041 0.000 2.404 283 K HA 0.141 4.466 4.320 0.008 0.000 0.194 283 K C 0.082 176.646 176.600 -0.059 0.000 1.023 283 K CA -0.245 56.016 56.287 -0.043 0.000 1.094 283 K CB 0.291 32.766 32.500 -0.042 0.000 0.841 283 K HN 0.135 nan 8.250 nan 0.000 0.523 284 L N 3.171 124.349 121.223 -0.074 0.000 2.499 284 L HA 0.051 4.396 4.340 0.008 0.000 0.273 284 L C -2.061 174.779 176.870 -0.050 0.000 1.195 284 L CA -1.781 53.012 54.840 -0.077 0.000 0.882 284 L CB -0.183 41.824 42.059 -0.087 0.000 1.133 284 L HN -0.155 nan 8.230 nan 0.000 0.483 285 P HA 0.013 nan 4.420 nan 0.000 0.262 285 P C -1.098 176.187 177.300 -0.025 0.000 1.182 285 P CA 0.225 63.307 63.100 -0.031 0.000 0.761 285 P CB 0.423 32.106 31.700 -0.029 0.000 0.795 286 K N 2.302 122.691 120.400 -0.019 0.000 2.164 286 K HA 0.430 4.755 4.320 0.008 0.000 0.258 286 K C -0.033 176.561 176.600 -0.010 0.000 0.951 286 K CA -0.562 55.717 56.287 -0.013 0.000 0.844 286 K CB 1.117 33.611 32.500 -0.010 0.000 1.099 286 K HN 0.341 nan 8.250 nan 0.000 0.435 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.645 4.640 0.008 0.000 0.175 287 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683