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 1vlq_1_H DATA FIRST_RESID 2 DATA SEQUENCE AFFDLPLEEL KKYRPERYEE KDFDEFWEET LAESEKFPLD PVFERXESHL DATA SEQUENCE KTVEAYDVTF SGYRGQRIKG WLLVPKLEEE KLPCVVQYIG YNGGRGFPHD DATA SEQUENCE WLFWPSXGYI CFVXDTRGQG SGWLKGDTPD YPEGPVDPQY PGFXTRGILD DATA SEQUENCE PRTYYYRRVF TDAVRAVEAA ASFPQVDQER IVIAGGSQGG GIALAVSALS DATA SEQUENCE KKAKALLCDV PFLCHFRRAV QLVDTHPYAE ITNFLKTHRD KEEIVFRTLS DATA SEQUENCE YFDGVNFAAR AKIPALFSVG LXDNICPPST VFAAYNYYAG PKEIRIYPYN DATA SEQUENCE NHEGGGSFQA VEQVKFLKKL FE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.762 177.584 0.297 0.000 1.274 2 A CA 0.000 52.155 52.037 0.196 0.000 0.836 2 A CB 0.000 19.113 19.000 0.189 0.000 0.831 3 F N 2.983 123.030 119.950 0.162 0.000 2.629 3 F HA 0.429 4.956 4.527 -0.000 0.000 0.377 3 F C -0.368 175.559 175.800 0.213 0.000 1.101 3 F CA 0.531 58.611 58.000 0.134 0.000 1.301 3 F CB 0.105 39.135 39.000 0.049 0.000 1.062 3 F HN 0.485 nan 8.300 nan 0.000 0.583 4 F N 4.683 123.923 119.950 -1.183 0.000 2.635 4 F HA 0.454 4.981 4.527 -0.000 0.000 0.314 4 F C -1.454 173.678 175.800 -1.114 0.000 1.119 4 F CA -1.187 56.242 58.000 -0.952 0.000 1.000 4 F CB 0.666 39.427 39.000 -0.398 0.000 1.278 4 F HN 0.401 nan 8.300 nan 0.000 0.446 5 D N 2.133 122.057 120.400 -0.793 0.000 2.589 5 D HA 0.510 5.150 4.640 -0.000 0.000 0.268 5 D C -0.154 176.020 176.300 -0.211 0.000 1.182 5 D CA -0.527 53.178 54.000 -0.492 0.000 1.087 5 D CB 1.467 42.143 40.800 -0.207 0.000 1.186 5 D HN 0.722 nan 8.370 nan 0.000 0.620 6 L N 1.264 122.367 121.223 -0.199 0.000 2.506 6 L HA 0.138 4.478 4.340 -0.000 0.000 0.281 6 L C -1.762 175.024 176.870 -0.140 0.000 1.228 6 L CA -1.171 53.571 54.840 -0.164 0.000 0.850 6 L CB -0.192 41.708 42.059 -0.265 0.000 1.110 6 L HN 0.264 nan 8.230 nan 0.000 0.496 7 P HA -0.057 nan 4.420 nan 0.000 0.268 7 P C 0.469 177.666 177.300 -0.172 0.000 1.208 7 P CA -0.393 62.638 63.100 -0.115 0.000 0.777 7 P CB 0.561 32.207 31.700 -0.090 0.000 0.875 8 L N 3.464 124.583 121.223 -0.172 0.000 2.079 8 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 8 L C 2.309 179.036 176.870 -0.238 0.000 1.081 8 L CA 2.554 57.254 54.840 -0.233 0.000 0.752 8 L CB -1.428 40.534 42.059 -0.161 0.000 0.896 8 L HN 0.459 nan 8.230 nan 0.000 0.433 9 E N -1.699 118.410 120.200 -0.153 0.000 2.150 9 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 9 E C 1.877 178.404 176.600 -0.122 0.000 0.985 9 E CA 1.221 57.550 56.400 -0.117 0.000 0.814 9 E CB -0.875 28.780 29.700 -0.076 0.000 0.752 9 E HN 0.773 nan 8.360 nan 0.000 0.466 10 E N 0.331 120.450 120.200 -0.136 0.000 2.112 10 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 10 E C 2.356 178.863 176.600 -0.155 0.000 0.979 10 E CA 1.015 57.347 56.400 -0.114 0.000 0.814 10 E CB -0.256 29.380 29.700 -0.107 0.000 0.762 10 E HN 0.358 nan 8.360 nan 0.000 0.460 11 L N 1.074 122.109 121.223 -0.314 0.000 2.043 11 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 11 L C 2.329 178.881 176.870 -0.529 0.000 1.075 11 L CA 1.418 55.929 54.840 -0.549 0.000 0.752 11 L CB -0.334 41.109 42.059 -1.026 0.000 0.891 11 L HN 0.042 nan 8.230 nan 0.000 0.432 12 K N -0.101 120.043 120.400 -0.426 0.000 2.280 12 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 12 K C 1.517 178.128 176.600 0.018 0.000 1.047 12 K CA 1.065 57.288 56.287 -0.108 0.000 0.942 12 K CB 0.088 32.556 32.500 -0.053 0.000 0.739 12 K HN 0.275 nan 8.250 nan 0.000 0.457 13 K N -0.536 119.858 120.400 -0.009 0.000 2.387 13 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 13 K C -0.588 176.039 176.600 0.046 0.000 1.030 13 K CA -0.339 55.952 56.287 0.007 0.000 1.099 13 K CB 0.488 32.983 32.500 -0.007 0.000 0.863 13 K HN -0.006 nan 8.250 nan 0.000 0.529 14 Y N 2.433 122.695 120.300 -0.063 0.000 2.587 14 Y HA 0.070 4.620 4.550 -0.000 0.000 0.344 14 Y C -0.422 175.442 175.900 -0.061 0.000 1.061 14 Y CA -0.215 57.864 58.100 -0.036 0.000 1.370 14 Y CB 0.245 38.706 38.460 0.001 0.000 1.163 14 Y HN -0.149 nan 8.280 nan 0.000 0.527 15 R N 7.589 127.855 120.500 -0.391 0.000 2.639 15 R HA 0.269 4.609 4.340 -0.000 0.000 0.273 15 R C -2.536 173.550 176.300 -0.357 0.000 1.732 15 R CA -1.695 54.113 56.100 -0.486 0.000 1.586 15 R CB 0.644 30.674 30.300 -0.450 0.000 1.263 15 R HN 0.530 nan 8.270 nan 0.000 0.615 16 P HA -0.056 nan 4.420 nan 0.000 0.270 16 P C -0.439 176.819 177.300 -0.071 0.000 1.223 16 P CA -0.143 62.769 63.100 -0.314 0.000 0.785 16 P CB 0.844 32.286 31.700 -0.430 0.000 0.923 17 E N 1.764 121.944 120.200 -0.034 0.000 2.415 17 E HA -0.022 4.328 4.350 -0.000 0.000 0.263 17 E C -0.006 176.553 176.600 -0.069 0.000 0.995 17 E CA 0.020 56.408 56.400 -0.021 0.000 0.915 17 E CB 0.420 30.116 29.700 -0.007 0.000 0.951 17 E HN 0.250 nan 8.360 nan 0.000 0.449 18 R N 2.940 123.351 120.500 -0.149 0.000 2.441 18 R HA 0.139 4.479 4.340 -0.000 0.000 0.284 18 R C -0.624 175.631 176.300 -0.076 0.000 1.070 18 R CA -0.403 55.556 56.100 -0.236 0.000 1.047 18 R CB 0.681 30.696 30.300 -0.476 0.000 1.016 18 R HN 0.428 nan 8.270 nan 0.000 0.477 19 Y N 2.694 122.890 120.300 -0.173 0.000 2.331 19 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 19 Y C -0.981 174.819 175.900 -0.167 0.000 0.960 19 Y CA -1.046 56.976 58.100 -0.131 0.000 1.130 19 Y CB 1.058 39.478 38.460 -0.066 0.000 1.164 19 Y HN 0.718 nan 8.280 nan 0.000 0.458 20 E N 3.823 123.620 120.200 -0.671 0.000 2.413 20 E HA 0.408 4.758 4.350 -0.000 0.000 0.277 20 E C -1.341 174.919 176.600 -0.566 0.000 0.958 20 E CA -1.130 54.786 56.400 -0.806 0.000 0.779 20 E CB 1.797 31.126 29.700 -0.619 0.000 1.278 20 E HN 0.418 nan 8.360 nan 0.000 0.456 21 E N 0.669 120.541 120.200 -0.547 0.000 2.374 21 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 21 E C 0.582 177.131 176.600 -0.086 0.000 1.101 21 E CA -0.307 55.951 56.400 -0.236 0.000 0.907 21 E CB 1.228 30.792 29.700 -0.228 0.000 1.014 21 E HN 0.400 nan 8.360 nan 0.000 0.427 22 K N 0.802 121.205 120.400 0.004 0.000 2.211 22 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 22 K C 0.893 177.546 176.600 0.089 0.000 1.047 22 K CA 1.680 57.989 56.287 0.037 0.000 0.935 22 K CB -0.396 32.131 32.500 0.045 0.000 0.728 22 K HN 0.566 nan 8.250 nan 0.000 0.452 23 D N -1.135 119.346 120.400 0.134 0.000 2.358 23 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 23 D C 1.233 177.721 176.300 0.314 0.000 1.123 23 D CA -0.423 53.699 54.000 0.203 0.000 0.833 23 D CB -0.596 40.322 40.800 0.196 0.000 0.946 23 D HN 0.225 nan 8.370 nan 0.000 0.505 24 F N 2.221 122.230 119.950 0.099 0.000 2.043 24 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 24 F C 1.614 177.624 175.800 0.349 0.000 1.118 24 F CA 2.010 60.096 58.000 0.144 0.000 1.202 24 F CB 0.044 38.984 39.000 -0.099 0.000 0.965 24 F HN -0.122 nan 8.300 nan 0.000 0.482 25 D N -0.214 120.486 120.400 0.500 0.000 2.117 25 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 25 D C 2.187 178.658 176.300 0.284 0.000 0.982 25 D CA 1.447 55.689 54.000 0.404 0.000 0.828 25 D CB -0.522 40.450 40.800 0.288 0.000 0.967 25 D HN 0.537 nan 8.370 nan 0.000 0.464 26 E N 0.056 120.390 120.200 0.225 0.000 2.077 26 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 26 E C 2.079 178.748 176.600 0.115 0.000 0.989 26 E CA 0.517 57.008 56.400 0.151 0.000 0.800 26 E CB -0.181 29.598 29.700 0.131 0.000 0.746 26 E HN 0.169 nan 8.360 nan 0.000 0.452 27 F N -0.122 119.811 119.950 -0.029 0.000 2.095 27 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 27 F C 1.627 177.247 175.800 -0.300 0.000 1.104 27 F CA 1.911 59.770 58.000 -0.236 0.000 1.232 27 F CB -0.525 38.237 39.000 -0.396 0.000 0.987 27 F HN 0.095 nan 8.300 nan 0.000 0.475 28 W N 0.763 122.002 121.300 -0.101 0.000 2.453 28 W HA -0.024 4.636 4.660 -0.000 0.000 0.289 28 W C 2.438 178.903 176.519 -0.091 0.000 1.215 28 W CA 1.111 58.372 57.345 -0.140 0.000 1.297 28 W CB -0.477 29.008 29.460 0.041 0.000 1.113 28 W HN 0.002 nan 8.180 nan 0.000 0.551 29 E N 0.525 120.829 120.200 0.174 0.000 2.038 29 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 29 E C 1.823 178.435 176.600 0.021 0.000 1.000 29 E CA 1.880 58.342 56.400 0.103 0.000 0.803 29 E CB -0.264 29.494 29.700 0.097 0.000 0.750 29 E HN 0.375 nan 8.360 nan 0.000 0.448 30 E N -0.150 120.020 120.200 -0.051 0.000 2.077 30 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 30 E C 2.194 178.710 176.600 -0.140 0.000 0.989 30 E CA 1.454 57.798 56.400 -0.094 0.000 0.800 30 E CB -0.061 29.568 29.700 -0.119 0.000 0.746 30 E HN 0.203 nan 8.360 nan 0.000 0.452 31 T N 1.809 116.205 114.554 -0.265 0.000 2.652 31 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 31 T C 1.992 176.669 174.700 -0.039 0.000 1.039 31 T CA 0.973 62.926 62.100 -0.244 0.000 1.153 31 T CB -0.267 68.308 68.868 -0.487 0.000 0.863 31 T HN 0.084 nan 8.240 nan 0.000 0.428 32 L N 0.694 121.949 121.223 0.053 0.000 2.017 32 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 32 L C 3.123 180.022 176.870 0.049 0.000 1.073 32 L CA 1.265 56.163 54.840 0.096 0.000 0.745 32 L CB -0.811 41.329 42.059 0.135 0.000 0.894 32 L HN 0.259 nan 8.230 nan 0.000 0.432 33 A N 0.154 122.990 122.820 0.026 0.000 1.908 33 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 33 A C 2.138 179.726 177.584 0.006 0.000 1.181 33 A CA 1.974 54.018 52.037 0.013 0.000 0.627 33 A CB -0.519 18.482 19.000 0.002 0.000 0.818 33 A HN 0.458 nan 8.150 nan 0.000 0.445 34 E N -0.431 119.761 120.200 -0.013 0.000 2.110 34 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 34 E C 2.245 178.892 176.600 0.080 0.000 0.988 34 E CA 1.311 57.710 56.400 -0.001 0.000 0.804 34 E CB -0.101 29.569 29.700 -0.051 0.000 0.745 34 E HN 0.565 nan 8.360 nan 0.000 0.458 35 S N 0.470 116.186 115.700 0.027 0.000 2.414 35 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 35 S C 1.560 176.264 174.600 0.174 0.000 1.022 35 S CA 0.608 58.842 58.200 0.056 0.000 0.958 35 S CB -0.022 63.150 63.200 -0.048 0.000 0.797 35 S HN 0.233 nan 8.310 nan 0.000 0.493 36 E N 1.039 121.302 120.200 0.105 0.000 2.409 36 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 36 E C 1.650 178.284 176.600 0.058 0.000 1.024 36 E CA 0.546 56.996 56.400 0.082 0.000 0.861 36 E CB 0.054 29.783 29.700 0.049 0.000 0.788 36 E HN 0.395 nan 8.360 nan 0.000 0.521 37 K N 0.062 120.483 120.400 0.034 0.000 2.362 37 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 37 K C -0.085 176.366 176.600 -0.248 0.000 1.046 37 K CA 0.466 56.672 56.287 -0.135 0.000 0.952 37 K CB 0.092 32.433 32.500 -0.264 0.000 0.753 37 K HN 0.027 nan 8.250 nan 0.000 0.466 38 F N 2.003 121.917 119.950 -0.060 0.000 2.404 38 F HA 0.238 4.765 4.527 -0.000 0.000 0.339 38 F C -1.920 173.861 175.800 -0.032 0.000 1.105 38 F CA -3.344 54.621 58.000 -0.057 0.000 1.087 38 F CB 0.425 39.375 39.000 -0.082 0.000 1.143 38 F HN -0.140 nan 8.300 nan 0.000 0.491 39 P HA 0.000 nan 4.420 nan 0.000 0.268 39 P C 0.735 178.096 177.300 0.102 0.000 1.205 39 P CA -0.240 62.908 63.100 0.080 0.000 0.771 39 P CB 1.011 32.739 31.700 0.046 0.000 0.858 40 L N 2.284 123.563 121.223 0.093 0.000 2.046 40 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 40 L C 0.194 177.129 176.870 0.109 0.000 1.077 40 L CA 1.637 56.547 54.840 0.116 0.000 0.747 40 L CB -1.225 40.894 42.059 0.100 0.000 0.896 40 L HN 0.407 nan 8.230 nan 0.000 0.432 41 D N -0.172 120.275 120.400 0.078 0.000 2.740 41 D HA -0.146 4.494 4.640 -0.000 0.000 0.231 41 D C -2.143 174.187 176.300 0.050 0.000 1.194 41 D CA 0.739 54.774 54.000 0.058 0.000 0.673 41 D CB -1.088 39.738 40.800 0.042 0.000 0.995 41 D HN 0.342 nan 8.370 nan 0.000 0.411 42 P HA 0.157 nan 4.420 nan 0.000 0.276 42 P C -0.184 177.035 177.300 -0.135 0.000 1.243 42 P CA -0.286 62.788 63.100 -0.043 0.000 0.768 42 P CB 1.269 32.974 31.700 0.009 0.000 0.856 43 V N 4.943 124.703 119.914 -0.256 0.000 2.448 43 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 43 V C -0.322 175.568 176.094 -0.339 0.000 1.025 43 V CA -0.355 61.847 62.300 -0.163 0.000 0.859 43 V CB 1.054 32.854 31.823 -0.038 0.000 0.988 43 V HN 0.316 nan 8.190 nan 0.000 0.431 44 F N 2.575 122.636 119.950 0.185 0.000 2.359 44 F HA 0.431 4.958 4.527 -0.000 0.000 0.369 44 F C 0.392 176.400 175.800 0.347 0.000 1.084 44 F CA -0.471 57.671 58.000 0.236 0.000 1.096 44 F CB 1.308 40.412 39.000 0.172 0.000 1.335 44 F HN 0.493 nan 8.300 nan 0.000 0.457 45 E N 3.855 124.319 120.200 0.439 0.000 2.081 45 E HA 0.335 4.685 4.350 -0.000 0.000 0.281 45 E C 0.329 177.112 176.600 0.306 0.000 0.986 45 E CA -0.852 55.751 56.400 0.338 0.000 0.796 45 E CB 0.792 30.606 29.700 0.190 0.000 1.085 45 E HN 0.509 nan 8.360 nan 0.000 0.398 49 S N 1.474 117.081 115.700 -0.156 0.000 2.579 49 S HA 0.430 4.900 4.470 -0.000 0.000 0.272 49 S C -0.425 174.054 174.600 -0.202 0.000 1.141 49 S CA -0.479 57.627 58.200 -0.158 0.000 0.843 49 S CB 0.700 63.845 63.200 -0.093 0.000 1.122 49 S HN 0.648 nan 8.310 nan 0.000 0.468 50 H N 1.530 120.579 119.070 -0.036 0.000 2.548 50 H HA 0.363 4.919 4.556 -0.000 0.000 0.268 50 H C 0.146 175.450 175.328 -0.040 0.000 0.975 50 H CA 0.243 56.267 56.048 -0.040 0.000 1.195 50 H CB 0.031 29.761 29.762 -0.054 0.000 1.397 50 H HN 0.260 nan 8.280 nan 0.000 0.572 51 L N 1.398 122.658 121.223 0.062 0.000 2.490 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.274 51 L C 1.046 177.926 176.870 0.016 0.000 1.201 51 L CA 0.205 55.063 54.840 0.030 0.000 0.869 51 L CB 0.695 42.764 42.059 0.017 0.000 1.123 51 L HN 0.235 nan 8.230 nan 0.000 0.484 52 K N 0.669 121.079 120.400 0.017 0.000 2.387 52 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 52 K C 1.589 178.198 176.600 0.015 0.000 1.127 52 K CA 0.856 57.151 56.287 0.013 0.000 0.950 52 K CB 0.410 32.916 32.500 0.011 0.000 1.017 52 K HN 0.760 nan 8.250 nan 0.000 0.519 53 T N -1.394 113.172 114.554 0.019 0.000 3.086 53 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 53 T C 0.510 175.233 174.700 0.037 0.000 1.074 53 T CA -0.222 61.893 62.100 0.024 0.000 0.988 53 T CB 0.141 69.021 68.868 0.021 0.000 0.988 53 T HN -0.226 nan 8.240 nan 0.000 0.530 54 V N 1.006 120.943 119.914 0.038 0.000 2.808 54 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 54 V C -1.085 175.031 176.094 0.036 0.000 1.099 54 V CA -1.135 61.197 62.300 0.053 0.000 0.920 54 V CB 2.508 34.368 31.823 0.062 0.000 1.014 54 V HN 0.327 nan 8.190 nan 0.000 0.425 55 E N 2.721 122.957 120.200 0.060 0.000 2.167 55 E HA 0.659 5.009 4.350 -0.000 0.000 0.284 55 E C -0.224 176.377 176.600 0.002 0.000 1.016 55 E CA -0.243 56.168 56.400 0.017 0.000 0.817 55 E CB 1.679 31.446 29.700 0.111 0.000 1.080 55 E HN 0.831 nan 8.360 nan 0.000 0.397 56 A N 3.782 126.522 122.820 -0.133 0.000 2.317 56 A HA 0.559 4.879 4.320 -0.000 0.000 0.327 56 A C -1.427 176.022 177.584 -0.226 0.000 1.178 56 A CA -0.487 51.502 52.037 -0.080 0.000 0.817 56 A CB 0.378 19.315 19.000 -0.105 0.000 1.189 56 A HN 0.551 nan 8.150 nan 0.000 0.489 57 Y N 0.625 121.007 120.300 0.137 0.000 2.409 57 Y HA 0.370 4.920 4.550 -0.000 0.000 0.343 57 Y C 0.052 176.159 175.900 0.346 0.000 0.973 57 Y CA -0.971 57.262 58.100 0.222 0.000 1.064 57 Y CB 1.680 40.285 38.460 0.242 0.000 1.207 57 Y HN 0.692 nan 8.280 nan 0.000 0.452 58 D N 2.388 123.059 120.400 0.451 0.000 2.343 58 D HA 0.294 4.934 4.640 -0.000 0.000 0.255 58 D C -0.936 175.447 176.300 0.137 0.000 1.187 58 D CA 0.178 54.371 54.000 0.322 0.000 0.875 58 D CB 0.960 41.904 40.800 0.240 0.000 1.136 58 D HN 0.262 nan 8.370 nan 0.000 0.469 59 V N 3.698 123.578 119.914 -0.057 0.000 2.547 59 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 59 V C 0.394 176.392 176.094 -0.161 0.000 1.040 59 V CA -0.547 61.657 62.300 -0.160 0.000 0.913 59 V CB 1.962 33.625 31.823 -0.265 0.000 0.992 59 V HN 0.619 nan 8.190 nan 0.000 0.449 60 T N 5.235 119.711 114.554 -0.130 0.000 2.886 60 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 60 T C -0.834 173.882 174.700 0.027 0.000 1.012 60 T CA -0.334 61.712 62.100 -0.090 0.000 0.982 60 T CB 1.389 70.194 68.868 -0.105 0.000 1.018 60 T HN 0.639 nan 8.240 nan 0.000 0.451 61 F N -0.992 118.906 119.950 -0.086 0.000 2.685 61 F HA 0.821 5.348 4.527 -0.000 0.000 0.315 61 F C -0.808 174.974 175.800 -0.030 0.000 1.126 61 F CA -1.227 56.743 58.000 -0.051 0.000 0.950 61 F CB 1.018 40.017 39.000 -0.002 0.000 1.360 61 F HN 0.339 nan 8.300 nan 0.000 0.469 62 S N 0.984 116.720 115.700 0.061 0.000 2.452 62 S HA 0.618 5.088 4.470 -0.000 0.000 0.284 62 S C 0.352 174.971 174.600 0.031 0.000 1.171 62 S CA -0.070 58.096 58.200 -0.056 0.000 1.064 62 S CB 0.841 64.058 63.200 0.028 0.000 0.967 62 S HN 1.083 nan 8.310 nan 0.000 0.484 63 G N 1.401 110.127 108.800 -0.123 0.000 3.434 63 G HA2 0.247 4.207 3.960 -0.000 0.000 0.192 63 G HA3 0.247 4.207 3.960 -0.000 0.000 0.192 63 G C -0.501 174.411 174.900 0.021 0.000 1.704 63 G CA -0.420 44.708 45.100 0.046 0.000 0.936 63 G HN 0.610 nan 8.290 nan 0.000 0.623 64 Y N 2.130 122.375 120.300 -0.092 0.000 2.729 64 Y HA 0.179 4.729 4.550 -0.000 0.000 0.331 64 Y C 1.339 177.061 175.900 -0.297 0.000 1.208 64 Y CA 0.455 58.476 58.100 -0.131 0.000 1.521 64 Y CB 0.047 38.444 38.460 -0.104 0.000 1.233 64 Y HN 0.488 nan 8.280 nan 0.000 0.539 65 R N 4.130 124.132 120.500 -0.830 0.000 3.387 65 R HA -0.247 4.093 4.340 -0.000 0.000 0.254 65 R C 1.089 176.446 176.300 -1.571 0.000 1.006 65 R CA 0.819 56.195 56.100 -1.206 0.000 0.677 65 R CB -2.047 27.619 30.300 -1.056 0.000 1.063 65 R HN 1.294 nan 8.270 nan 0.000 0.453 66 G N -0.476 107.681 108.800 -1.073 0.000 2.168 66 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.263 66 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.263 66 G C 0.126 174.759 174.900 -0.445 0.000 0.977 66 G CA 0.668 45.368 45.100 -0.666 0.000 0.659 66 G HN 0.523 nan 8.290 nan 0.000 0.533 67 Q N 0.223 119.750 119.800 -0.454 0.000 2.332 67 Q HA 0.423 4.763 4.340 -0.000 0.000 0.263 67 Q C 0.470 176.308 176.000 -0.270 0.000 0.979 67 Q CA -0.163 55.397 55.803 -0.405 0.000 0.885 67 Q CB 0.536 29.062 28.738 -0.354 0.000 1.218 67 Q HN 0.168 nan 8.270 nan 0.000 0.405 68 R N 2.649 123.020 120.500 -0.215 0.000 2.216 68 R HA 0.325 4.665 4.340 -0.000 0.000 0.332 68 R C -0.491 175.649 176.300 -0.266 0.000 1.056 68 R CA -0.314 55.647 56.100 -0.232 0.000 0.901 68 R CB 0.323 30.531 30.300 -0.154 0.000 1.039 68 R HN 0.524 nan 8.270 nan 0.000 0.456 69 I N 3.611 123.867 120.570 -0.523 0.000 2.377 69 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 69 I C 0.632 176.470 176.117 -0.465 0.000 0.987 69 I CA -1.046 59.919 61.300 -0.559 0.000 1.185 69 I CB 1.222 38.687 38.000 -0.892 0.000 1.341 69 I HN 0.120 nan 8.210 nan 0.000 0.455 70 K N 3.837 124.060 120.400 -0.295 0.000 2.126 70 K HA 0.743 5.063 4.320 -0.000 0.000 0.257 70 K C 0.341 176.771 176.600 -0.282 0.000 1.007 70 K CA -0.362 55.744 56.287 -0.301 0.000 0.928 70 K CB 1.534 33.814 32.500 -0.367 0.000 1.013 70 K HN 0.934 nan 8.250 nan 0.000 0.473 71 G N 0.169 108.702 108.800 -0.445 0.000 2.608 71 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 71 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 71 G C -1.964 172.503 174.900 -0.721 0.000 1.425 71 G CA -0.943 43.818 45.100 -0.565 0.000 0.787 71 G HN 0.466 nan 8.290 nan 0.000 0.484 72 W N -0.550 120.520 121.300 -0.383 0.000 2.689 72 W HA 0.686 5.346 4.660 -0.000 0.000 0.340 72 W C -0.561 175.754 176.519 -0.341 0.000 1.060 72 W CA -0.957 56.240 57.345 -0.246 0.000 1.218 72 W CB 2.461 31.843 29.460 -0.130 0.000 1.410 72 W HN 0.434 nan 8.180 nan 0.000 0.528 73 L N 3.986 125.302 121.223 0.155 0.000 2.325 73 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 73 L C -1.112 175.856 176.870 0.163 0.000 1.004 73 L CA -0.511 54.359 54.840 0.049 0.000 0.823 73 L CB 0.773 42.791 42.059 -0.069 0.000 1.236 73 L HN 0.320 nan 8.230 nan 0.000 0.415 74 L N 6.247 127.537 121.223 0.112 0.000 2.319 74 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 74 L C -0.963 175.975 176.870 0.113 0.000 1.005 74 L CA -0.908 54.014 54.840 0.136 0.000 0.828 74 L CB 1.756 43.908 42.059 0.156 0.000 1.227 74 L HN 0.266 nan 8.230 nan 0.000 0.415 75 V N 4.563 124.555 119.914 0.130 0.000 2.357 75 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 75 V C -2.007 174.160 176.094 0.120 0.000 1.018 75 V CA -1.733 60.637 62.300 0.117 0.000 0.841 75 V CB 1.655 33.575 31.823 0.160 0.000 0.991 75 V HN 0.576 nan 8.190 nan 0.000 0.437 76 P HA 0.160 nan 4.420 nan 0.000 0.271 76 P C -0.646 176.699 177.300 0.075 0.000 1.216 76 P CA -0.382 62.771 63.100 0.087 0.000 0.776 76 P CB 0.777 32.529 31.700 0.087 0.000 0.881 77 K N 3.691 124.127 120.400 0.061 0.000 2.228 77 K HA 0.317 4.637 4.320 -0.000 0.000 0.284 77 K C -0.064 176.559 176.600 0.037 0.000 1.088 77 K CA 0.035 56.352 56.287 0.051 0.000 0.941 77 K CB -0.301 32.224 32.500 0.042 0.000 1.158 77 K HN 0.467 nan 8.250 nan 0.000 0.438 78 L N 0.922 122.166 121.223 0.035 0.000 2.424 78 L HA 0.186 4.526 4.340 -0.000 0.000 0.258 78 L C 1.554 178.432 176.870 0.015 0.000 0.995 78 L CA -0.733 54.119 54.840 0.021 0.000 0.821 78 L CB 1.963 44.031 42.059 0.015 0.000 1.383 78 L HN 0.525 nan 8.230 nan 0.000 0.410 79 E N 1.046 121.250 120.200 0.006 0.000 2.058 79 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 79 E C 0.443 177.040 176.600 -0.005 0.000 0.997 79 E CA 1.049 57.450 56.400 0.001 0.000 0.801 79 E CB 0.142 29.841 29.700 -0.002 0.000 0.746 79 E HN 0.599 nan 8.360 nan 0.000 0.450 80 E N 0.725 120.919 120.200 -0.011 0.000 2.708 80 E HA -0.141 4.209 4.350 -0.000 0.000 0.260 80 E C 0.652 177.240 176.600 -0.019 0.000 0.937 80 E CA 0.077 56.464 56.400 -0.022 0.000 0.953 80 E CB 0.605 30.284 29.700 -0.035 0.000 0.915 80 E HN 0.328 nan 8.360 nan 0.000 0.487 81 E N 2.847 123.031 120.200 -0.027 0.000 2.042 81 E HA -0.033 4.317 4.350 -0.000 0.000 0.189 81 E C -0.061 176.518 176.600 -0.036 0.000 0.974 81 E CA 0.943 57.326 56.400 -0.029 0.000 0.806 81 E CB 0.247 29.925 29.700 -0.035 0.000 0.769 81 E HN 0.263 nan 8.360 nan 0.000 0.451 82 K N 1.416 121.787 120.400 -0.048 0.000 2.240 82 K HA 0.414 4.734 4.320 -0.000 0.000 0.271 82 K C -0.187 176.370 176.600 -0.072 0.000 1.018 82 K CA -0.242 56.010 56.287 -0.059 0.000 0.874 82 K CB 1.407 33.864 32.500 -0.072 0.000 1.098 82 K HN -0.015 nan 8.250 nan 0.000 0.458 83 L N 4.765 125.951 121.223 -0.061 0.000 2.334 83 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 83 L C -1.992 174.801 176.870 -0.129 0.000 1.020 83 L CA -2.137 52.647 54.840 -0.093 0.000 0.812 83 L CB 1.819 43.853 42.059 -0.041 0.000 1.264 83 L HN 0.381 nan 8.230 nan 0.000 0.439 84 P HA 0.074 nan 4.420 nan 0.000 0.274 84 P C -1.198 176.099 177.300 -0.004 0.000 1.246 84 P CA -0.477 62.490 63.100 -0.222 0.000 0.795 84 P CB 1.435 32.848 31.700 -0.479 0.000 1.006 85 C N 1.462 120.831 119.300 0.115 0.000 2.535 85 C HA 0.507 4.967 4.460 -0.000 0.000 0.319 85 C C -0.744 174.288 174.990 0.070 0.000 1.171 85 C CA -0.329 58.759 59.018 0.116 0.000 1.394 85 C CB 0.792 28.543 27.740 0.019 0.000 1.990 85 C HN 0.333 nan 8.230 nan 0.000 0.466 86 V N 6.454 126.345 119.914 -0.039 0.000 2.370 86 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 86 V C -0.073 175.915 176.094 -0.177 0.000 1.023 86 V CA -0.420 61.710 62.300 -0.283 0.000 0.857 86 V CB 1.570 32.903 31.823 -0.817 0.000 0.985 86 V HN 0.704 nan 8.190 nan 0.000 0.443 87 V N 4.931 124.710 119.914 -0.225 0.000 2.368 87 V HA 0.314 4.434 4.120 -0.000 0.000 0.266 87 V C 0.068 175.865 176.094 -0.496 0.000 1.045 87 V CA -0.388 61.735 62.300 -0.295 0.000 0.899 87 V CB 1.218 32.815 31.823 -0.376 0.000 1.006 87 V HN 0.935 nan 8.190 nan 0.000 0.470 88 Q N 4.735 124.300 119.800 -0.392 0.000 2.314 88 Q HA 0.458 4.798 4.340 -0.000 0.000 0.259 88 Q C -1.418 174.333 176.000 -0.415 0.000 0.951 88 Q CA -0.198 55.407 55.803 -0.329 0.000 0.909 88 Q CB 0.914 29.570 28.738 -0.136 0.000 1.236 88 Q HN 0.621 nan 8.270 nan 0.000 0.444 89 Y N 2.914 123.244 120.300 0.051 0.000 2.453 89 Y HA 0.556 5.106 4.550 -0.000 0.000 0.326 89 Y C 0.063 176.053 175.900 0.149 0.000 1.186 89 Y CA -0.995 57.153 58.100 0.081 0.000 1.200 89 Y CB 1.030 39.553 38.460 0.104 0.000 1.247 89 Y HN 0.465 nan 8.280 nan 0.000 0.482 90 I N 1.060 121.843 120.570 0.353 0.000 2.562 90 I HA 0.523 4.693 4.170 -0.000 0.000 0.301 90 I C 0.735 177.124 176.117 0.452 0.000 1.003 90 I CA -1.019 60.524 61.300 0.404 0.000 1.127 90 I CB 1.699 39.884 38.000 0.309 0.000 1.304 90 I HN 0.764 nan 8.210 nan 0.000 0.446 91 G N 2.736 111.883 108.800 0.578 0.000 2.667 91 G HA2 0.085 4.045 3.960 -0.000 0.000 0.250 91 G HA3 0.085 4.045 3.960 -0.000 0.000 0.250 91 G C -0.839 174.425 174.900 0.607 0.000 1.212 91 G CA -0.115 45.308 45.100 0.539 0.000 0.874 91 G HN 0.514 nan 8.290 nan 0.000 0.561 92 Y N 0.742 121.262 120.300 0.367 0.000 2.712 92 Y HA -0.036 4.514 4.550 -0.000 0.000 0.333 92 Y C 1.455 177.609 175.900 0.424 0.000 1.225 92 Y CA 1.234 59.520 58.100 0.310 0.000 1.499 92 Y CB 0.384 38.940 38.460 0.161 0.000 1.288 92 Y HN 0.705 nan 8.280 nan 0.000 0.575 93 N N 1.479 120.144 118.700 -0.059 0.000 2.828 93 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 93 N C -0.182 175.205 175.510 -0.205 0.000 1.044 93 N CA 1.148 54.178 53.050 -0.034 0.000 0.851 93 N CB -1.249 37.364 38.487 0.210 0.000 1.136 93 N HN 0.846 nan 8.380 nan 0.000 0.572 94 G N -1.720 106.926 108.800 -0.257 0.000 2.552 94 G HA2 0.790 4.750 3.960 -0.000 0.000 0.324 94 G HA3 0.790 4.750 3.960 -0.000 0.000 0.324 94 G C 0.285 174.944 174.900 -0.402 0.000 1.217 94 G CA 0.138 44.735 45.100 -0.839 0.000 0.989 94 G HN 0.384 nan 8.290 nan 0.000 0.490 95 G N -1.650 106.918 108.800 -0.386 0.000 2.721 95 G HA2 0.457 4.417 3.960 -0.000 0.000 0.296 95 G HA3 0.457 4.417 3.960 -0.000 0.000 0.296 95 G C 0.636 175.529 174.900 -0.011 0.000 1.383 95 G CA -0.151 44.843 45.100 -0.177 0.000 0.788 95 G HN 0.757 nan 8.290 nan 0.000 0.500 96 R N -0.550 119.937 120.500 -0.022 0.000 2.237 96 R HA 0.292 4.632 4.340 -0.000 0.000 0.219 96 R C 1.558 178.193 176.300 0.558 0.000 1.080 96 R CA 1.189 57.362 56.100 0.121 0.000 0.995 96 R CB -0.626 29.490 30.300 -0.307 0.000 0.875 96 R HN 1.649 nan 8.270 nan 0.000 0.462 97 G N 0.897 109.839 108.800 0.237 0.000 2.634 97 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.309 97 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.309 97 G C -0.276 174.710 174.900 0.143 0.000 1.265 97 G CA 0.629 45.791 45.100 0.103 0.000 0.998 97 G HN 0.272 nan 8.290 nan 0.000 0.551 98 F N 1.392 121.410 119.950 0.113 0.000 2.470 98 F HA 0.553 5.080 4.527 -0.000 0.000 0.329 98 F C -1.018 174.533 175.800 -0.415 0.000 1.072 98 F CA -1.533 56.355 58.000 -0.187 0.000 0.989 98 F CB 1.900 40.652 39.000 -0.413 0.000 1.193 98 F HN 0.126 nan 8.300 nan 0.000 0.481 99 P HA -0.218 nan 4.420 nan 0.000 0.216 99 P C 1.406 178.660 177.300 -0.076 0.000 1.150 99 P CA 1.781 64.546 63.100 -0.558 0.000 0.843 99 P CB -0.323 31.006 31.700 -0.618 0.000 0.787 100 H N -1.452 117.597 119.070 -0.036 0.000 2.561 100 H HA 0.000 4.556 4.556 -0.000 0.000 0.278 100 H C 0.488 175.783 175.328 -0.054 0.000 1.014 100 H CA 0.663 56.694 56.048 -0.029 0.000 1.211 100 H CB -0.596 29.123 29.762 -0.072 0.000 1.365 100 H HN 0.124 nan 8.280 nan 0.000 0.594 101 D N 0.351 120.526 120.400 -0.376 0.000 2.363 101 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 101 D C -0.125 175.727 176.300 -0.748 0.000 1.020 101 D CA 0.460 54.096 54.000 -0.605 0.000 0.892 101 D CB -0.165 40.138 40.800 -0.828 0.000 0.900 101 D HN 0.629 nan 8.370 nan 0.000 0.531 102 W N 0.524 121.883 121.300 0.098 0.000 1.433 102 W HA 0.343 5.003 4.660 -0.000 0.000 0.307 102 W C 1.034 177.656 176.519 0.171 0.000 0.846 102 W CA -0.378 57.063 57.345 0.159 0.000 2.535 102 W CB -0.365 29.202 29.460 0.178 0.000 1.570 102 W HN -0.205 nan 8.180 nan 0.000 0.544 103 L N 0.158 121.523 121.223 0.236 0.000 2.492 103 L HA -0.015 4.325 4.340 -0.000 0.000 0.223 103 L C 2.280 179.255 176.870 0.175 0.000 1.132 103 L CA 0.623 55.576 54.840 0.187 0.000 0.850 103 L CB -0.391 41.737 42.059 0.115 0.000 0.966 103 L HN 0.174 nan 8.230 nan 0.000 0.454 104 F N 0.456 120.425 119.950 0.031 0.000 2.026 104 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 104 F C 2.056 177.786 175.800 -0.116 0.000 1.133 104 F CA 1.796 59.711 58.000 -0.142 0.000 1.188 104 F CB -0.430 38.360 39.000 -0.351 0.000 0.968 104 F HN -0.039 nan 8.300 nan 0.000 0.476 105 W N 0.626 122.045 121.300 0.199 0.000 2.358 105 W HA -0.099 4.561 4.660 -0.000 0.000 0.303 105 W C -0.402 176.168 176.519 0.085 0.000 1.208 105 W CA 0.949 58.329 57.345 0.059 0.000 1.274 105 W CB -1.994 27.563 29.460 0.161 0.000 1.138 105 W HN 0.081 nan 8.180 nan 0.000 0.515 106 P HA -0.133 nan 4.420 nan 0.000 0.216 106 P C 0.661 178.034 177.300 0.122 0.000 1.150 106 P CA 1.590 64.824 63.100 0.224 0.000 0.843 106 P CB -0.128 31.685 31.700 0.188 0.000 0.787 110 Y N 0.694 121.090 120.300 0.159 0.000 2.360 110 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 110 Y C 0.961 176.937 175.900 0.128 0.000 1.039 110 Y CA -1.143 57.048 58.100 0.150 0.000 1.109 110 Y CB 1.300 39.883 38.460 0.205 0.000 1.201 110 Y HN -0.029 nan 8.280 nan 0.000 0.458 111 I N 2.828 123.520 120.570 0.204 0.000 2.648 111 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 111 I C -0.060 176.158 176.117 0.168 0.000 1.153 111 I CA 0.309 61.691 61.300 0.137 0.000 1.426 111 I CB 0.278 38.305 38.000 0.044 0.000 1.381 111 I HN 0.550 nan 8.210 nan 0.000 0.571 112 C N 7.849 127.243 119.300 0.157 0.000 2.340 112 C HA 0.451 4.911 4.460 -0.000 0.000 0.323 112 C C -0.429 174.632 174.990 0.118 0.000 1.260 112 C CA -0.726 58.388 59.018 0.160 0.000 1.464 112 C CB 0.100 27.999 27.740 0.265 0.000 2.156 112 C HN 0.626 nan 8.230 nan 0.000 0.476 113 F N 7.059 126.970 119.950 -0.066 0.000 2.361 113 F HA 0.640 5.167 4.527 -0.000 0.000 0.364 113 F C 0.018 175.716 175.800 -0.170 0.000 1.120 113 F CA -0.192 57.755 58.000 -0.088 0.000 1.102 113 F CB 0.885 39.815 39.000 -0.116 0.000 1.183 113 F HN 0.472 nan 8.300 nan 0.000 0.476 117 T N 2.326 116.834 114.554 -0.076 0.000 2.743 117 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 117 T C 0.089 174.700 174.700 -0.147 0.000 0.972 117 T CA -0.792 61.264 62.100 -0.072 0.000 0.967 117 T CB 0.451 69.287 68.868 -0.053 0.000 0.926 117 T HN 0.307 nan 8.240 nan 0.000 0.459 118 R N 2.117 122.534 120.500 -0.138 0.000 2.486 118 R HA 0.371 4.711 4.340 -0.000 0.000 0.303 118 R C 1.246 177.460 176.300 -0.143 0.000 0.958 118 R CA 0.460 56.474 56.100 -0.143 0.000 1.077 118 R CB -0.554 29.660 30.300 -0.144 0.000 0.921 118 R HN 0.860 nan 8.270 nan 0.000 0.406 119 G N 1.489 110.190 108.800 -0.165 0.000 2.234 119 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 119 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 119 G C 0.403 175.144 174.900 -0.266 0.000 0.987 119 G CA 0.638 45.661 45.100 -0.128 0.000 0.625 119 G HN 0.689 nan 8.290 nan 0.000 0.532 120 Q N -0.852 118.647 119.800 -0.501 0.000 2.986 120 Q HA 0.462 4.802 4.340 -0.000 0.000 0.310 120 Q C 1.769 177.615 176.000 -0.258 0.000 1.148 120 Q CA -0.074 55.376 55.803 -0.589 0.000 0.373 120 Q CB -0.343 27.918 28.738 -0.795 0.000 5.539 120 Q HN 1.386 nan 8.270 nan 0.000 0.325 121 G N 0.555 109.193 108.800 -0.270 0.000 2.305 121 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 121 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 121 G C 0.211 175.004 174.900 -0.178 0.000 1.036 121 G CA 0.716 45.675 45.100 -0.236 0.000 0.887 121 G HN 0.296 nan 8.290 nan 0.000 0.505 122 S N -2.089 113.527 115.700 -0.140 0.000 2.820 122 S HA 0.372 4.842 4.470 -0.000 0.000 0.265 122 S C 1.888 176.474 174.600 -0.024 0.000 1.043 122 S CA 0.766 58.925 58.200 -0.068 0.000 1.245 122 S CB 0.684 63.871 63.200 -0.022 0.000 1.187 122 S HN 0.994 nan 8.310 nan 0.000 0.673 123 G N 1.305 110.087 108.800 -0.030 0.000 2.641 123 G HA2 0.085 4.045 3.960 -0.000 0.000 0.211 123 G HA3 0.085 4.045 3.960 -0.000 0.000 0.211 123 G C 1.040 176.050 174.900 0.184 0.000 1.190 123 G CA 0.565 45.730 45.100 0.108 0.000 0.842 123 G HN 0.592 nan 8.290 nan 0.000 0.585 124 W N -1.613 119.717 121.300 0.050 0.000 2.661 124 W HA 0.621 5.281 4.660 -0.000 0.000 0.288 124 W C -0.949 175.602 176.519 0.054 0.000 1.014 124 W CA -0.238 57.137 57.345 0.051 0.000 1.396 124 W CB 0.389 29.881 29.460 0.055 0.000 0.963 124 W HN 0.068 nan 8.180 nan 0.000 0.584 125 L N 3.120 123.974 121.223 -0.614 0.000 2.513 125 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 125 L C 0.004 176.643 176.870 -0.386 0.000 0.945 125 L CA -1.303 53.247 54.840 -0.484 0.000 0.848 125 L CB 1.819 43.418 42.059 -0.767 0.000 1.334 125 L HN 0.070 nan 8.230 nan 0.000 0.407 126 K N 2.498 122.772 120.400 -0.210 0.000 2.258 126 K HA 0.729 5.049 4.320 -0.000 0.000 0.264 126 K C -0.151 176.336 176.600 -0.189 0.000 1.007 126 K CA -0.101 56.076 56.287 -0.182 0.000 0.941 126 K CB 0.945 33.354 32.500 -0.151 0.000 0.966 126 K HN 0.701 nan 8.250 nan 0.000 0.480 127 G N 0.561 109.254 108.800 -0.178 0.000 2.658 127 G HA2 0.306 4.266 3.960 -0.000 0.000 0.292 127 G HA3 0.306 4.266 3.960 -0.000 0.000 0.292 127 G C -0.909 173.889 174.900 -0.170 0.000 1.320 127 G CA -0.671 44.321 45.100 -0.180 0.000 0.933 127 G HN 0.703 nan 8.290 nan 0.000 0.476 128 D N -0.473 119.813 120.400 -0.190 0.000 2.520 128 D HA 0.137 4.777 4.640 -0.000 0.000 0.223 128 D C 0.112 176.308 176.300 -0.174 0.000 1.186 128 D CA 0.417 54.309 54.000 -0.180 0.000 0.821 128 D CB 1.259 41.930 40.800 -0.214 0.000 1.072 128 D HN 0.242 nan 8.370 nan 0.000 0.518 129 T N 3.616 118.062 114.554 -0.179 0.000 2.770 129 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 129 T C -2.466 172.130 174.700 -0.173 0.000 0.988 129 T CA -1.277 60.721 62.100 -0.169 0.000 0.957 129 T CB 2.666 71.430 68.868 -0.173 0.000 0.930 129 T HN -0.073 nan 8.240 nan 0.000 0.443 130 P HA 0.309 nan 4.420 nan 0.000 0.276 130 P C -0.558 176.549 177.300 -0.321 0.000 1.252 130 P CA -0.446 62.481 63.100 -0.287 0.000 0.802 130 P CB 0.840 32.291 31.700 -0.415 0.000 1.035 131 D N -0.244 119.982 120.400 -0.291 0.000 2.348 131 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 131 D C -1.199 174.827 176.300 -0.457 0.000 1.110 131 D CA -0.143 53.730 54.000 -0.212 0.000 0.967 131 D CB 0.265 41.054 40.800 -0.018 0.000 1.139 131 D HN 0.207 nan 8.370 nan 0.000 0.466 132 Y N 1.289 121.564 120.300 -0.043 0.000 2.349 132 Y HA 0.315 4.865 4.550 -0.000 0.000 0.324 132 Y C -1.847 174.040 175.900 -0.021 0.000 1.005 132 Y CA -1.867 56.216 58.100 -0.028 0.000 1.240 132 Y CB 1.740 40.184 38.460 -0.027 0.000 1.117 132 Y HN 0.190 nan 8.280 nan 0.000 0.463 133 P HA 0.019 nan 4.420 nan 0.000 0.272 133 P C -0.357 176.991 177.300 0.081 0.000 1.230 133 P CA -0.238 62.895 63.100 0.055 0.000 0.788 133 P CB 1.189 32.905 31.700 0.026 0.000 0.949 134 E N 1.602 121.838 120.200 0.061 0.000 1.774 134 E HA 0.164 4.514 4.350 -0.000 0.000 0.265 134 E C 1.471 178.099 176.600 0.046 0.000 1.207 134 E CA 0.625 57.067 56.400 0.069 0.000 1.054 134 E CB -0.921 28.820 29.700 0.070 0.000 1.074 134 E HN 0.753 nan 8.360 nan 0.000 0.433 135 G N 5.530 114.358 108.800 0.047 0.000 2.620 135 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.315 135 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.315 135 G C -1.914 173.001 174.900 0.025 0.000 1.179 135 G CA -0.243 44.877 45.100 0.034 0.000 0.971 135 G HN 0.487 nan 8.290 nan 0.000 0.544 136 P HA 0.546 nan 4.420 nan 0.000 0.278 136 P C -0.396 176.911 177.300 0.011 0.000 1.238 136 P CA -0.518 62.590 63.100 0.014 0.000 0.794 136 P CB 1.494 33.202 31.700 0.014 0.000 0.955 137 V N 3.338 123.254 119.914 0.004 0.000 2.304 137 V HA 0.100 4.220 4.120 -0.000 0.000 0.262 137 V C 0.322 176.419 176.094 0.005 0.000 1.061 137 V CA -0.481 61.818 62.300 -0.003 0.000 0.872 137 V CB -0.098 31.715 31.823 -0.018 0.000 1.077 137 V HN 0.520 nan 8.190 nan 0.000 0.480 138 D N 5.774 126.181 120.400 0.013 0.000 2.390 138 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 138 D C -2.068 174.262 176.300 0.050 0.000 1.189 138 D CA -0.859 53.158 54.000 0.029 0.000 0.887 138 D CB 0.407 41.224 40.800 0.029 0.000 1.198 138 D HN 0.297 nan 8.370 nan 0.000 0.444 139 P HA -0.040 nan 4.420 nan 0.000 0.261 139 P C -0.588 176.842 177.300 0.217 0.000 1.165 139 P CA 0.617 63.791 63.100 0.123 0.000 0.759 139 P CB 0.189 31.976 31.700 0.145 0.000 0.772 140 Q N 1.664 121.598 119.800 0.223 0.000 2.511 140 Q HA 0.446 4.786 4.340 -0.000 0.000 0.289 140 Q C -1.487 174.700 176.000 0.313 0.000 1.021 140 Q CA -1.115 54.873 55.803 0.308 0.000 0.785 140 Q CB 0.868 29.659 28.738 0.088 0.000 1.472 140 Q HN 0.268 nan 8.270 nan 0.000 0.411 141 Y N 1.605 122.081 120.300 0.292 0.000 2.336 141 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 141 Y C -2.163 173.769 175.900 0.053 0.000 1.211 141 Y CA -1.624 56.584 58.100 0.180 0.000 1.346 141 Y CB 0.985 39.581 38.460 0.227 0.000 1.271 141 Y HN 0.529 nan 8.280 nan 0.000 0.538 142 P HA 0.152 nan 4.420 nan 0.000 0.261 142 P C -0.136 177.090 177.300 -0.124 0.000 1.173 142 P CA 1.775 64.681 63.100 -0.322 0.000 0.760 142 P CB 0.092 31.538 31.700 -0.423 0.000 0.783 143 G N 1.530 110.141 108.800 -0.315 0.000 2.352 143 G HA2 0.016 3.976 3.960 -0.000 0.000 0.324 143 G HA3 0.016 3.976 3.960 -0.000 0.000 0.324 143 G C -1.201 173.290 174.900 -0.681 0.000 1.249 143 G CA -0.958 43.887 45.100 -0.425 0.000 1.053 143 G HN 0.288 nan 8.290 nan 0.000 0.492 147 R N 1.735 122.184 120.500 -0.085 0.000 2.402 147 R HA 0.453 4.793 4.340 -0.000 0.000 0.331 147 R C 1.459 177.743 176.300 -0.028 0.000 1.040 147 R CA 1.563 57.600 56.100 -0.105 0.000 0.980 147 R CB -0.713 29.470 30.300 -0.195 0.000 0.967 147 R HN 0.763 nan 8.270 nan 0.000 0.440 148 G N 4.061 112.856 108.800 -0.009 0.000 2.143 148 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 148 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 148 G C 0.508 175.454 174.900 0.076 0.000 0.991 148 G CA 0.180 45.302 45.100 0.036 0.000 0.689 148 G HN 0.712 nan 8.290 nan 0.000 0.522 149 I N 0.019 120.569 120.570 -0.034 0.000 3.001 149 I HA 0.105 4.275 4.170 -0.000 0.000 0.268 149 I C 2.224 178.188 176.117 -0.256 0.000 1.267 149 I CA 0.640 61.790 61.300 -0.250 0.000 1.472 149 I CB 0.017 37.710 38.000 -0.511 0.000 1.089 149 I HN 0.351 nan 8.210 nan 0.000 0.468 150 L N 0.067 121.208 121.223 -0.136 0.000 2.610 150 L HA 0.049 4.389 4.340 -0.000 0.000 0.232 150 L C -0.184 176.649 176.870 -0.061 0.000 1.149 150 L CA 0.338 55.133 54.840 -0.075 0.000 0.872 150 L CB -0.366 41.683 42.059 -0.017 0.000 0.992 150 L HN 0.241 nan 8.230 nan 0.000 0.447 151 D N -1.462 118.895 120.400 -0.071 0.000 2.871 151 D HA 0.141 4.781 4.640 -0.000 0.000 0.209 151 D C -2.147 174.114 176.300 -0.064 0.000 1.292 151 D CA -1.357 52.603 54.000 -0.066 0.000 0.869 151 D CB 1.955 42.737 40.800 -0.029 0.000 1.663 151 D HN -0.347 nan 8.370 nan 0.000 0.557 152 P HA -0.115 nan 4.420 nan 0.000 0.219 152 P C 1.047 178.416 177.300 0.115 0.000 1.146 152 P CA 0.877 63.887 63.100 -0.150 0.000 0.808 152 P CB 0.409 31.446 31.700 -1.105 0.000 0.779 153 R N -0.247 120.300 120.500 0.078 0.000 2.148 153 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 153 R C 2.095 178.467 176.300 0.120 0.000 1.103 153 R CA 1.859 58.066 56.100 0.179 0.000 0.983 153 R CB -0.890 29.476 30.300 0.109 0.000 0.874 153 R HN 0.339 nan 8.270 nan 0.000 0.451 154 T N -3.364 111.236 114.554 0.078 0.000 3.086 154 T HA 0.032 4.382 4.350 -0.000 0.000 0.250 154 T C 0.201 174.919 174.700 0.031 0.000 1.074 154 T CA -0.358 61.767 62.100 0.042 0.000 0.988 154 T CB -0.091 68.795 68.868 0.030 0.000 0.988 154 T HN 0.025 nan 8.240 nan 0.000 0.530 155 Y N 2.202 122.430 120.300 -0.119 0.000 2.442 155 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 155 Y C 1.268 176.998 175.900 -0.283 0.000 1.129 155 Y CA -2.225 55.728 58.100 -0.244 0.000 1.365 155 Y CB 0.369 38.550 38.460 -0.465 0.000 1.233 155 Y HN 0.205 nan 8.280 nan 0.000 0.529 156 Y N 4.843 124.578 120.300 -0.941 0.000 2.102 156 Y HA -0.372 4.178 4.550 -0.000 0.000 0.280 156 Y C 1.224 176.556 175.900 -0.947 0.000 1.178 156 Y CA 2.241 59.814 58.100 -0.879 0.000 1.146 156 Y CB -0.535 37.407 38.460 -0.863 0.000 0.968 156 Y HN 0.750 nan 8.280 nan 0.000 0.504 157 Y N 0.103 119.699 120.300 -1.173 0.000 2.571 157 Y HA -0.047 4.503 4.550 -0.000 0.000 0.294 157 Y C 2.634 178.177 175.900 -0.595 0.000 1.141 157 Y CA 1.101 58.598 58.100 -1.004 0.000 1.308 157 Y CB -0.461 37.397 38.460 -1.005 0.000 1.002 157 Y HN 0.112 nan 8.280 nan 0.000 0.551 158 R N 0.635 121.062 120.500 -0.121 0.000 2.081 158 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 158 R C 2.047 178.294 176.300 -0.090 0.000 1.131 158 R CA 1.484 57.745 56.100 0.268 0.000 0.960 158 R CB 0.020 30.434 30.300 0.190 0.000 0.856 158 R HN 0.306 nan 8.270 nan 0.000 0.436 159 R N -0.322 119.846 120.500 -0.554 0.000 2.062 159 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 159 R C 2.360 178.471 176.300 -0.314 0.000 1.128 159 R CA 1.307 56.980 56.100 -0.712 0.000 0.960 159 R CB -0.384 29.399 30.300 -0.863 0.000 0.855 159 R HN 0.080 nan 8.270 nan 0.000 0.432 160 V N 1.164 120.807 119.914 -0.452 0.000 2.255 160 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 160 V C 2.206 178.389 176.094 0.148 0.000 1.051 160 V CA 1.778 63.947 62.300 -0.219 0.000 1.018 160 V CB -0.585 31.057 31.823 -0.301 0.000 0.641 160 V HN 0.121 nan 8.190 nan 0.000 0.445 161 F N 0.931 120.931 119.950 0.083 0.000 2.171 161 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 161 F C 2.632 178.477 175.800 0.075 0.000 1.090 161 F CA 1.533 59.565 58.000 0.053 0.000 1.293 161 F CB -1.891 37.188 39.000 0.132 0.000 1.013 161 F HN 0.162 nan 8.300 nan 0.000 0.486 162 T N -0.413 114.383 114.554 0.402 0.000 2.777 162 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 162 T C 1.483 176.332 174.700 0.247 0.000 1.040 162 T CA 1.571 63.873 62.100 0.336 0.000 1.141 162 T CB -0.354 68.775 68.868 0.436 0.000 0.868 162 T HN 0.073 nan 8.240 nan 0.000 0.444 163 D N 1.521 122.055 120.400 0.223 0.000 2.116 163 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 163 D C 2.296 178.786 176.300 0.316 0.000 0.998 163 D CA 1.446 55.600 54.000 0.258 0.000 0.836 163 D CB -0.508 40.389 40.800 0.163 0.000 0.951 163 D HN 0.422 nan 8.370 nan 0.000 0.449 164 A N 0.229 123.160 122.820 0.186 0.000 1.930 164 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 164 A C 2.490 180.118 177.584 0.073 0.000 1.175 164 A CA 1.012 53.105 52.037 0.094 0.000 0.627 164 A CB -0.608 18.185 19.000 -0.346 0.000 0.815 164 A HN 0.154 nan 8.150 nan 0.000 0.443 165 V N 0.318 120.255 119.914 0.038 0.000 2.343 165 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 165 V C 2.650 178.752 176.094 0.013 0.000 1.051 165 V CA 1.959 64.267 62.300 0.013 0.000 1.036 165 V CB -0.741 31.099 31.823 0.027 0.000 0.654 165 V HN 0.473 nan 8.190 nan 0.000 0.451 166 R N 0.089 120.634 120.500 0.075 0.000 2.148 166 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 166 R C 2.354 178.513 176.300 -0.236 0.000 1.088 166 R CA 1.254 57.384 56.100 0.051 0.000 0.985 166 R CB -0.827 29.626 30.300 0.256 0.000 0.880 166 R HN 0.532 nan 8.270 nan 0.000 0.451 167 A N 0.940 123.573 122.820 -0.311 0.000 1.933 167 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 167 A C 2.390 179.475 177.584 -0.832 0.000 1.175 167 A CA 1.482 53.012 52.037 -0.845 0.000 0.628 167 A CB -0.470 18.363 19.000 -0.279 0.000 0.814 167 A HN 0.093 nan 8.150 nan 0.000 0.444 168 V N 0.280 119.951 119.914 -0.405 0.000 2.407 168 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 168 V C 2.462 178.375 176.094 -0.301 0.000 1.055 168 V CA 1.976 64.078 62.300 -0.330 0.000 1.049 168 V CB -0.772 30.963 31.823 -0.145 0.000 0.662 168 V HN 0.516 nan 8.190 nan 0.000 0.455 169 E N 0.662 120.718 120.200 -0.240 0.000 2.077 169 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 169 E C 2.410 178.910 176.600 -0.166 0.000 0.989 169 E CA 1.528 57.838 56.400 -0.150 0.000 0.800 169 E CB -0.466 29.186 29.700 -0.079 0.000 0.746 169 E HN 0.581 nan 8.360 nan 0.000 0.452 170 A N 1.673 124.301 122.820 -0.320 0.000 1.902 170 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 170 A C 2.455 180.015 177.584 -0.040 0.000 1.181 170 A CA 2.071 53.980 52.037 -0.213 0.000 0.623 170 A CB -0.619 18.085 19.000 -0.494 0.000 0.818 170 A HN 0.270 nan 8.150 nan 0.000 0.443 171 A N 0.007 122.565 122.820 -0.436 0.000 1.883 171 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 171 A C 2.519 180.085 177.584 -0.030 0.000 1.186 171 A CA 2.300 54.208 52.037 -0.215 0.000 0.624 171 A CB -1.168 17.565 19.000 -0.445 0.000 0.822 171 A HN 1.184 nan 8.150 nan 0.000 0.444 172 A N 0.157 122.926 122.820 -0.085 0.000 2.024 172 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 172 A C 2.418 180.008 177.584 0.010 0.000 1.164 172 A CA 2.310 54.324 52.037 -0.039 0.000 0.643 172 A CB -0.895 18.070 19.000 -0.059 0.000 0.806 172 A HN 1.109 nan 8.150 nan 0.000 0.451 173 S N -1.708 114.032 115.700 0.067 0.000 2.489 173 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 173 S C 0.459 175.114 174.600 0.091 0.000 0.995 173 S CA -0.157 58.108 58.200 0.107 0.000 0.934 173 S CB -0.509 62.807 63.200 0.194 0.000 0.771 173 S HN 0.339 nan 8.310 nan 0.000 0.522 174 F N 3.678 123.545 119.950 -0.139 0.000 2.456 174 F HA 0.402 4.929 4.527 -0.000 0.000 0.358 174 F C -1.742 173.911 175.800 -0.245 0.000 1.095 174 F CA -2.399 55.362 58.000 -0.398 0.000 1.216 174 F CB 1.133 39.725 39.000 -0.679 0.000 1.125 174 F HN -0.034 nan 8.300 nan 0.000 0.549 175 P HA -0.185 nan 4.420 nan 0.000 0.217 175 P C 0.640 177.762 177.300 -0.297 0.000 1.150 175 P CA 1.590 64.421 63.100 -0.449 0.000 0.832 175 P CB 0.050 31.450 31.700 -0.501 0.000 0.787 176 Q N -0.872 118.741 119.800 -0.312 0.000 2.482 176 Q HA 0.065 4.405 4.340 -0.000 0.000 0.209 176 Q C 0.113 176.137 176.000 0.041 0.000 0.961 176 Q CA 0.086 55.862 55.803 -0.045 0.000 0.945 176 Q CB -0.050 28.744 28.738 0.094 0.000 1.012 176 Q HN 0.109 nan 8.270 nan 0.000 0.515 177 V N 2.392 122.345 119.914 0.064 0.000 2.488 177 V HA -0.003 4.117 4.120 -0.000 0.000 0.277 177 V C 0.074 176.144 176.094 -0.040 0.000 1.046 177 V CA -0.424 61.892 62.300 0.026 0.000 0.986 177 V CB 1.071 32.917 31.823 0.038 0.000 0.989 177 V HN 0.122 nan 8.190 nan 0.000 0.475 178 D N 4.284 124.641 120.400 -0.071 0.000 2.338 178 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 178 D C 1.034 177.265 176.300 -0.115 0.000 1.237 178 D CA 0.159 54.095 54.000 -0.107 0.000 0.883 178 D CB 1.227 41.934 40.800 -0.154 0.000 1.087 178 D HN 0.592 nan 8.370 nan 0.000 0.485 179 Q N 2.235 121.979 119.800 -0.093 0.000 2.369 179 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 179 Q C 0.678 176.622 176.000 -0.094 0.000 0.963 179 Q CA 0.658 56.413 55.803 -0.081 0.000 0.894 179 Q CB 0.473 29.176 28.738 -0.059 0.000 0.965 179 Q HN 0.524 nan 8.270 nan 0.000 0.475 180 E N 0.426 120.549 120.200 -0.128 0.000 2.502 180 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 180 E C 0.305 176.740 176.600 -0.275 0.000 1.062 180 E CA 0.408 56.721 56.400 -0.145 0.000 0.867 180 E CB 0.322 29.942 29.700 -0.132 0.000 0.888 180 E HN 0.226 nan 8.360 nan 0.000 0.510 181 R N 0.546 120.835 120.500 -0.352 0.000 2.795 181 R HA 0.381 4.721 4.340 -0.000 0.000 0.320 181 R C -0.339 175.841 176.300 -0.199 0.000 1.223 181 R CA -0.145 55.580 56.100 -0.625 0.000 1.305 181 R CB 0.512 30.200 30.300 -1.020 0.000 1.318 181 R HN -0.042 nan 8.270 nan 0.000 0.636 182 I N 1.335 121.869 120.570 -0.059 0.000 2.315 182 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 182 I C 0.007 176.166 176.117 0.069 0.000 1.006 182 I CA -0.877 60.422 61.300 -0.003 0.000 1.265 182 I CB 1.648 39.623 38.000 -0.042 0.000 1.387 182 I HN -0.148 nan 8.210 nan 0.000 0.475 183 V N 7.045 126.987 119.914 0.047 0.000 2.581 183 V HA 0.500 4.620 4.120 -0.000 0.000 0.303 183 V C 0.025 176.071 176.094 -0.080 0.000 1.041 183 V CA -0.733 61.580 62.300 0.021 0.000 0.907 183 V CB 1.934 33.722 31.823 -0.058 0.000 0.994 183 V HN 0.549 nan 8.190 nan 0.000 0.442 184 I N 1.471 122.014 120.570 -0.044 0.000 2.441 184 I HA 0.996 5.166 4.170 -0.000 0.000 0.295 184 I C -0.179 175.909 176.117 -0.049 0.000 0.994 184 I CA -0.643 60.628 61.300 -0.048 0.000 1.144 184 I CB 1.829 39.887 38.000 0.097 0.000 1.314 184 I HN 0.650 nan 8.210 nan 0.000 0.445 185 A N 3.894 126.669 122.820 -0.075 0.000 2.520 185 A HA 0.991 5.311 4.320 -0.000 0.000 0.298 185 A C -0.443 177.193 177.584 0.085 0.000 1.051 185 A CA -0.201 51.821 52.037 -0.025 0.000 0.690 185 A CB 1.704 20.657 19.000 -0.079 0.000 1.281 185 A HN 1.311 nan 8.150 nan 0.000 0.402 186 G N -0.545 108.322 108.800 0.111 0.000 2.489 186 G HA2 0.666 4.626 3.960 -0.000 0.000 0.291 186 G HA3 0.666 4.626 3.960 -0.000 0.000 0.291 186 G C -0.515 174.454 174.900 0.115 0.000 1.487 186 G CA 0.225 45.428 45.100 0.172 0.000 0.795 186 G HN 1.506 nan 8.290 nan 0.000 0.513 187 G N -0.820 108.065 108.800 0.142 0.000 2.420 187 G HA2 0.677 4.637 3.960 -0.000 0.000 0.331 187 G HA3 0.677 4.637 3.960 -0.000 0.000 0.331 187 G C 0.537 175.526 174.900 0.148 0.000 1.168 187 G CA 1.095 46.245 45.100 0.083 0.000 0.936 187 G HN 2.069 nan 8.290 nan 0.000 0.479 188 S N 0.255 116.052 115.700 0.162 0.000 4.139 188 S HA -0.400 4.070 4.470 -0.000 0.000 0.603 188 S C 2.033 176.849 174.600 0.359 0.000 1.897 188 S CA 2.180 60.550 58.200 0.283 0.000 4.241 188 S CB -1.597 61.776 63.200 0.289 0.000 0.221 188 S HN 1.176 nan 8.310 nan 0.000 0.488 189 Q N 1.132 121.164 119.800 0.387 0.000 2.135 189 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 189 Q C 2.169 178.405 176.000 0.393 0.000 0.981 189 Q CA 2.317 58.439 55.803 0.531 0.000 0.856 189 Q CB -1.172 27.934 28.738 0.614 0.000 0.902 189 Q HN 0.818 nan 8.270 nan 0.000 0.425 190 G N -0.266 108.742 108.800 0.347 0.000 2.432 190 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 190 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 190 G C 1.281 176.324 174.900 0.239 0.000 1.135 190 G CA 0.628 45.925 45.100 0.329 0.000 0.767 190 G HN 0.529 nan 8.290 nan 0.000 0.550 191 G N 0.644 109.553 108.800 0.182 0.000 2.403 191 G HA2 0.122 4.082 3.960 -0.000 0.000 0.216 191 G HA3 0.122 4.082 3.960 -0.000 0.000 0.216 191 G C 1.737 176.666 174.900 0.048 0.000 1.154 191 G CA 1.242 46.391 45.100 0.082 0.000 0.784 191 G HN 0.533 nan 8.290 nan 0.000 0.538 192 G N 1.085 109.958 108.800 0.122 0.000 2.402 192 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 192 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 192 G C 1.760 176.590 174.900 -0.117 0.000 1.162 192 G CA 0.741 45.883 45.100 0.070 0.000 0.777 192 G HN 0.430 nan 8.290 nan 0.000 0.539 193 I N 1.454 121.988 120.570 -0.060 0.000 2.163 193 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 193 I C 3.293 179.075 176.117 -0.558 0.000 1.085 193 I CA 1.133 62.223 61.300 -0.351 0.000 1.347 193 I CB -0.249 37.622 38.000 -0.215 0.000 1.044 193 I HN 0.240 nan 8.210 nan 0.000 0.408 194 A N 0.497 123.163 122.820 -0.256 0.000 1.933 194 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 194 A C 2.240 179.710 177.584 -0.190 0.000 1.175 194 A CA 1.403 53.379 52.037 -0.102 0.000 0.628 194 A CB -0.717 18.350 19.000 0.112 0.000 0.814 194 A HN 0.377 nan 8.150 nan 0.000 0.444 195 L N -0.290 120.808 121.223 -0.208 0.000 2.056 195 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 195 L C 2.686 179.355 176.870 -0.335 0.000 1.078 195 L CA 2.013 56.772 54.840 -0.136 0.000 0.749 195 L CB -0.814 41.235 42.059 -0.016 0.000 0.901 195 L HN 0.347 nan 8.230 nan 0.000 0.433 196 A N -1.188 121.135 122.820 -0.827 0.000 1.877 196 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 196 A C 2.246 179.231 177.584 -0.999 0.000 1.186 196 A CA 2.047 53.083 52.037 -1.668 0.000 0.620 196 A CB -1.100 16.394 19.000 -2.511 0.000 0.822 196 A HN 0.285 nan 8.150 nan 0.000 0.443 197 V N 1.183 120.693 119.914 -0.674 0.000 2.490 197 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 197 V C 2.929 178.905 176.094 -0.196 0.000 1.061 197 V CA 2.248 64.325 62.300 -0.372 0.000 1.064 197 V CB -0.994 30.681 31.823 -0.247 0.000 0.670 197 V HN 0.821 nan 8.190 nan 0.000 0.461 198 S N 1.023 116.642 115.700 -0.135 0.000 2.419 198 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 198 S C 1.943 176.536 174.600 -0.011 0.000 1.016 198 S CA 1.332 59.533 58.200 0.001 0.000 0.974 198 S CB -0.356 62.931 63.200 0.145 0.000 0.786 198 S HN 0.586 nan 8.310 nan 0.000 0.492 199 A N 1.005 123.783 122.820 -0.069 0.000 1.984 199 A HA 0.478 4.798 4.320 -0.000 0.000 0.214 199 A C 2.140 179.712 177.584 -0.020 0.000 1.173 199 A CA 0.484 52.520 52.037 -0.001 0.000 0.673 199 A CB -0.328 18.766 19.000 0.156 0.000 0.830 199 A HN 0.505 nan 8.150 nan 0.000 0.453 200 L N -1.055 120.095 121.223 -0.122 0.000 2.357 200 L HA 0.136 4.476 4.340 -0.000 0.000 0.211 200 L C 1.345 178.189 176.870 -0.044 0.000 1.075 200 L CA 0.262 55.047 54.840 -0.091 0.000 0.830 200 L CB 0.062 41.994 42.059 -0.211 0.000 0.996 200 L HN 0.316 nan 8.230 nan 0.000 0.467 201 S N 0.126 115.791 115.700 -0.059 0.000 2.565 201 S HA 0.137 4.607 4.470 -0.000 0.000 0.274 201 S C 0.943 175.538 174.600 -0.007 0.000 1.309 201 S CA -0.505 57.678 58.200 -0.029 0.000 1.043 201 S CB 0.759 63.939 63.200 -0.033 0.000 0.939 201 S HN 0.089 nan 8.310 nan 0.000 0.504 202 K N 3.143 123.543 120.400 -0.001 0.000 2.367 202 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 202 K C 0.990 177.591 176.600 0.002 0.000 1.027 202 K CA 0.100 56.390 56.287 0.006 0.000 1.075 202 K CB 0.178 32.684 32.500 0.009 0.000 0.845 202 K HN 0.524 nan 8.250 nan 0.000 0.529 203 K N 0.752 121.147 120.400 -0.008 0.000 2.334 203 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 203 K C 0.791 177.386 176.600 -0.008 0.000 1.045 203 K CA 0.046 56.324 56.287 -0.016 0.000 1.004 203 K CB 0.557 33.034 32.500 -0.038 0.000 0.837 203 K HN -0.013 nan 8.250 nan 0.000 0.510 204 A N 1.958 124.780 122.820 0.004 0.000 2.425 204 A HA 0.138 4.458 4.320 -0.000 0.000 0.249 204 A C 0.848 178.468 177.584 0.061 0.000 1.084 204 A CA 0.049 52.101 52.037 0.026 0.000 0.781 204 A CB 0.477 19.496 19.000 0.031 0.000 1.019 204 A HN -0.013 nan 8.150 nan 0.000 0.490 205 K N 0.379 120.837 120.400 0.097 0.000 2.370 205 K HA 0.407 4.727 4.320 -0.000 0.000 0.194 205 K C 0.308 177.032 176.600 0.207 0.000 1.070 205 K CA 1.172 57.552 56.287 0.155 0.000 0.998 205 K CB 0.674 33.280 32.500 0.176 0.000 0.911 205 K HN 0.873 nan 8.250 nan 0.000 0.533 206 A N 0.983 123.920 122.820 0.195 0.000 2.604 206 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 206 A C -2.005 175.657 177.584 0.131 0.000 1.067 206 A CA -0.747 51.403 52.037 0.188 0.000 0.683 206 A CB 1.290 20.395 19.000 0.175 0.000 1.281 206 A HN 0.069 nan 8.150 nan 0.000 0.407 207 L N 1.492 122.782 121.223 0.112 0.000 2.333 207 L HA 0.759 5.099 4.340 -0.000 0.000 0.280 207 L C -1.478 175.328 176.870 -0.106 0.000 1.004 207 L CA -0.347 54.488 54.840 -0.007 0.000 0.820 207 L CB 1.255 43.293 42.059 -0.036 0.000 1.247 207 L HN 0.583 nan 8.230 nan 0.000 0.416 208 L N 5.623 126.771 121.223 -0.125 0.000 2.276 208 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 208 L C -0.748 175.988 176.870 -0.224 0.000 1.024 208 L CA -0.450 54.284 54.840 -0.177 0.000 0.826 208 L CB 1.488 43.512 42.059 -0.058 0.000 1.211 208 L HN 0.687 nan 8.230 nan 0.000 0.422 209 C N 3.278 122.332 119.300 -0.409 0.000 2.362 209 C HA 0.415 4.875 4.460 -0.000 0.000 0.309 209 C C -0.477 174.321 174.990 -0.321 0.000 1.110 209 C CA -0.631 58.102 59.018 -0.475 0.000 1.485 209 C CB -0.054 27.069 27.740 -1.028 0.000 1.949 209 C HN 0.665 nan 8.230 nan 0.000 0.419 210 D N 3.556 123.879 120.400 -0.128 0.000 2.198 210 D HA 0.302 4.942 4.640 -0.000 0.000 0.245 210 D C 0.801 177.101 176.300 0.000 0.000 1.079 210 D CA 0.369 54.336 54.000 -0.054 0.000 0.854 210 D CB 1.921 42.693 40.800 -0.047 0.000 1.148 210 D HN 1.026 nan 8.370 nan 0.000 0.456 211 V N 0.263 120.200 119.914 0.040 0.000 5.482 211 V HA -0.168 3.952 4.120 -0.000 0.000 0.262 211 V C -2.423 173.795 176.094 0.206 0.000 0.664 211 V CA -0.721 61.646 62.300 0.112 0.000 0.609 211 V CB -2.072 29.757 31.823 0.010 0.000 0.306 211 V HN 0.461 nan 8.190 nan 0.000 0.731 212 P HA 0.320 nan 4.420 nan 0.000 0.268 212 P C -0.315 177.192 177.300 0.345 0.000 1.204 212 P CA 0.105 63.343 63.100 0.229 0.000 0.768 212 P CB 0.921 32.725 31.700 0.172 0.000 0.842 213 F N 4.611 124.649 119.950 0.146 0.000 2.411 213 F HA 0.375 4.902 4.527 -0.000 0.000 0.324 213 F C 0.930 176.789 175.800 0.098 0.000 1.086 213 F CA -0.835 57.224 58.000 0.097 0.000 1.028 213 F CB 0.368 39.379 39.000 0.017 0.000 1.284 213 F HN 0.237 nan 8.300 nan 0.000 0.501 214 L N 1.688 122.530 121.223 -0.636 0.000 3.598 214 L HA -0.273 4.067 4.340 -0.000 0.000 0.422 214 L C -1.190 175.427 176.870 -0.422 0.000 1.262 214 L CA -0.238 54.293 54.840 -0.515 0.000 0.889 214 L CB -2.458 39.514 42.059 -0.144 0.000 1.857 214 L HN 0.522 nan 8.230 nan 0.000 0.858 215 C N -0.426 118.653 119.300 -0.368 0.000 2.482 215 C HA 0.591 5.051 4.460 -0.000 0.000 0.317 215 C C 1.007 175.904 174.990 -0.155 0.000 1.197 215 C CA -0.484 58.442 59.018 -0.153 0.000 1.432 215 C CB 1.144 28.950 27.740 0.109 0.000 2.062 215 C HN 0.584 nan 8.230 nan 0.000 0.471 216 H N 1.669 120.631 119.070 -0.180 0.000 2.672 216 H HA -0.166 4.390 4.556 -0.000 0.000 0.325 216 H C 0.229 175.519 175.328 -0.064 0.000 1.158 216 H CA 0.253 56.277 56.048 -0.041 0.000 1.134 216 H CB -1.387 28.407 29.762 0.053 0.000 1.553 216 H HN 0.726 nan 8.280 nan 0.000 0.419 217 F N 0.551 120.592 119.950 0.151 0.000 2.134 217 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 217 F C 2.688 178.515 175.800 0.044 0.000 1.097 217 F CA 1.827 59.878 58.000 0.085 0.000 1.264 217 F CB -0.324 38.855 39.000 0.298 0.000 1.001 217 F HN 0.271 nan 8.300 nan 0.000 0.479 218 R N 0.620 121.237 120.500 0.196 0.000 2.081 218 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 218 R C 2.262 178.428 176.300 -0.224 0.000 1.131 218 R CA 1.481 57.469 56.100 -0.187 0.000 0.960 218 R CB -0.351 29.712 30.300 -0.395 0.000 0.856 218 R HN 0.117 nan 8.270 nan 0.000 0.436 219 R N -0.156 120.103 120.500 -0.402 0.000 2.062 219 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 219 R C 2.026 178.144 176.300 -0.304 0.000 1.128 219 R CA 1.635 57.472 56.100 -0.438 0.000 0.960 219 R CB -0.682 29.086 30.300 -0.887 0.000 0.855 219 R HN 0.274 nan 8.270 nan 0.000 0.432 220 A N -0.032 122.559 122.820 -0.381 0.000 1.892 220 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 220 A C 2.328 179.725 177.584 -0.311 0.000 1.188 220 A CA 2.009 53.745 52.037 -0.500 0.000 0.631 220 A CB -1.002 17.258 19.000 -1.235 0.000 0.822 220 A HN 0.242 nan 8.150 nan 0.000 0.447 221 V N 0.214 120.020 119.914 -0.180 0.000 2.667 221 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 221 V C 2.650 178.739 176.094 -0.008 0.000 1.065 221 V CA 2.202 64.496 62.300 -0.010 0.000 1.083 221 V CB -0.448 31.469 31.823 0.157 0.000 0.692 221 V HN 0.863 nan 8.190 nan 0.000 0.468 222 Q N -0.972 118.797 119.800 -0.052 0.000 2.269 222 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 222 Q C 2.115 178.089 176.000 -0.043 0.000 0.946 222 Q CA 1.291 57.066 55.803 -0.046 0.000 0.877 222 Q CB 0.087 28.781 28.738 -0.074 0.000 0.963 222 Q HN 0.583 nan 8.270 nan 0.000 0.472 223 L N 0.495 121.685 121.223 -0.056 0.000 2.168 223 L HA 0.133 4.473 4.340 -0.000 0.000 0.203 223 L C 0.718 177.594 176.870 0.009 0.000 1.078 223 L CA 0.255 55.084 54.840 -0.019 0.000 0.780 223 L CB 0.965 43.023 42.059 -0.000 0.000 0.939 223 L HN 0.180 nan 8.230 nan 0.000 0.451 224 V N -3.694 116.209 119.914 -0.018 0.000 2.864 224 V HA 0.423 4.543 4.120 -0.000 0.000 0.314 224 V C -0.803 175.298 176.094 0.011 0.000 1.073 224 V CA -0.685 61.600 62.300 -0.025 0.000 0.956 224 V CB 1.742 33.522 31.823 -0.072 0.000 1.023 224 V HN 0.293 nan 8.190 nan 0.000 0.435 225 D N 0.037 120.446 120.400 0.015 0.000 2.538 225 D HA 0.158 4.798 4.640 -0.000 0.000 0.231 225 D C 0.683 177.020 176.300 0.060 0.000 1.229 225 D CA 0.405 54.426 54.000 0.035 0.000 0.828 225 D CB -0.023 40.800 40.800 0.037 0.000 1.035 225 D HN 0.868 nan 8.370 nan 0.000 0.495 226 T N -2.719 111.865 114.554 0.050 0.000 2.882 226 T HA 0.193 4.543 4.350 -0.000 0.000 0.287 226 T C 0.347 175.105 174.700 0.097 0.000 1.014 226 T CA -0.557 61.590 62.100 0.079 0.000 1.049 226 T CB 1.047 69.914 68.868 -0.002 0.000 1.001 226 T HN 0.115 nan 8.240 nan 0.000 0.525 227 H N 1.900 120.966 119.070 -0.007 0.000 2.551 227 H HA 0.194 4.750 4.556 -0.000 0.000 0.358 227 H C -1.466 173.758 175.328 -0.173 0.000 1.151 227 H CA -1.629 54.402 56.048 -0.027 0.000 1.374 227 H CB 1.400 31.172 29.762 0.016 0.000 1.473 227 H HN 0.546 nan 8.280 nan 0.000 0.574 228 P HA -0.007 nan 4.420 nan 0.000 0.251 228 P C 0.730 177.989 177.300 -0.069 0.000 1.223 228 P CA 0.436 63.400 63.100 -0.226 0.000 0.796 228 P CB 0.129 31.413 31.700 -0.693 0.000 1.068 229 Y N 1.296 121.674 120.300 0.130 0.000 2.207 229 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 229 Y C 2.597 178.471 175.900 -0.043 0.000 1.156 229 Y CA 1.142 59.321 58.100 0.133 0.000 1.182 229 Y CB -1.569 36.988 38.460 0.162 0.000 0.979 229 Y HN -0.034 nan 8.280 nan 0.000 0.521 230 A N -0.002 122.784 122.820 -0.056 0.000 2.076 230 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 230 A C 2.078 179.445 177.584 -0.362 0.000 1.160 230 A CA 1.624 53.523 52.037 -0.229 0.000 0.653 230 A CB -0.603 18.192 19.000 -0.342 0.000 0.801 230 A HN 0.566 nan 8.150 nan 0.000 0.455 231 E N -0.227 119.760 120.200 -0.355 0.000 2.085 231 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 231 E C 1.779 178.299 176.600 -0.133 0.000 0.994 231 E CA 1.414 57.688 56.400 -0.210 0.000 0.801 231 E CB -0.324 29.432 29.700 0.094 0.000 0.743 231 E HN 0.763 nan 8.360 nan 0.000 0.453 232 I N 0.893 121.446 120.570 -0.028 0.000 2.202 232 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 232 I C 2.441 178.569 176.117 0.018 0.000 1.091 232 I CA 1.223 62.520 61.300 -0.005 0.000 1.368 232 I CB -0.526 37.484 38.000 0.018 0.000 1.058 232 I HN 0.084 nan 8.210 nan 0.000 0.410 233 T N 0.907 115.459 114.554 -0.002 0.000 2.720 233 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 233 T C 1.688 176.361 174.700 -0.045 0.000 1.037 233 T CA 1.628 63.733 62.100 0.007 0.000 1.144 233 T CB -0.413 68.454 68.868 -0.002 0.000 0.864 233 T HN 0.285 nan 8.240 nan 0.000 0.444 234 N N 0.695 119.277 118.700 -0.197 0.000 2.188 234 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 234 N C 1.468 176.904 175.510 -0.122 0.000 1.018 234 N CA 0.662 53.531 53.050 -0.302 0.000 0.858 234 N CB -0.628 37.342 38.487 -0.862 0.000 0.989 234 N HN 0.394 nan 8.380 nan 0.000 0.426 235 F N 1.545 121.394 119.950 -0.168 0.000 2.102 235 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 235 F C 2.003 177.852 175.800 0.082 0.000 1.105 235 F CA 1.141 59.171 58.000 0.050 0.000 1.239 235 F CB -0.179 38.838 39.000 0.028 0.000 0.991 235 F HN -0.061 nan 8.300 nan 0.000 0.474 236 L N 0.054 121.396 121.223 0.198 0.000 2.093 236 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 236 L C 2.364 179.249 176.870 0.026 0.000 1.085 236 L CA 1.301 56.211 54.840 0.117 0.000 0.755 236 L CB -0.671 41.467 42.059 0.131 0.000 0.904 236 L HN 0.067 nan 8.230 nan 0.000 0.435 237 K N -0.695 119.704 120.400 -0.000 0.000 2.152 237 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 237 K C 1.918 178.476 176.600 -0.070 0.000 1.048 237 K CA 1.727 57.999 56.287 -0.025 0.000 0.933 237 K CB -0.096 32.387 32.500 -0.027 0.000 0.721 237 K HN 0.346 nan 8.250 nan 0.000 0.447 238 T N -0.795 113.678 114.554 -0.135 0.000 3.004 238 T HA 0.019 4.369 4.350 -0.000 0.000 0.243 238 T C 0.559 175.029 174.700 -0.383 0.000 1.020 238 T CA 0.394 62.334 62.100 -0.266 0.000 1.145 238 T CB 0.071 68.725 68.868 -0.356 0.000 0.876 238 T HN 0.174 nan 8.240 nan 0.000 0.449 239 H N 2.430 121.322 119.070 -0.297 0.000 2.745 239 H HA 0.319 4.875 4.556 -0.000 0.000 0.235 239 H C 0.964 176.214 175.328 -0.130 0.000 1.815 239 H CA -0.075 55.804 56.048 -0.281 0.000 1.321 239 H CB 0.160 29.584 29.762 -0.564 0.000 1.716 239 H HN 0.246 nan 8.280 nan 0.000 0.546 240 R N 0.521 121.005 120.500 -0.027 0.000 2.237 240 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 240 R C 1.024 177.344 176.300 0.033 0.000 1.080 240 R CA 1.112 57.215 56.100 0.006 0.000 0.995 240 R CB 0.219 30.511 30.300 -0.013 0.000 0.875 240 R HN 0.485 nan 8.270 nan 0.000 0.462 241 D N 0.088 120.510 120.400 0.037 0.000 2.355 241 D HA -0.080 4.560 4.640 -0.000 0.000 0.218 241 D C 0.809 177.148 176.300 0.064 0.000 1.004 241 D CA 0.567 54.594 54.000 0.045 0.000 0.880 241 D CB 0.158 40.980 40.800 0.038 0.000 0.911 241 D HN -0.021 nan 8.370 nan 0.000 0.528 242 K N 0.480 120.932 120.400 0.086 0.000 2.414 242 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 242 K C 1.358 178.022 176.600 0.107 0.000 1.026 242 K CA -0.162 56.186 56.287 0.101 0.000 1.108 242 K CB 0.952 33.533 32.500 0.134 0.000 0.855 242 K HN 0.303 nan 8.250 nan 0.000 0.517 243 E N 2.029 122.300 120.200 0.117 0.000 2.038 243 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 243 E C 1.649 178.374 176.600 0.207 0.000 1.000 243 E CA 1.448 57.950 56.400 0.171 0.000 0.803 243 E CB 0.220 30.036 29.700 0.193 0.000 0.750 243 E HN 0.363 nan 8.360 nan 0.000 0.448 244 E N 0.129 120.418 120.200 0.149 0.000 2.077 244 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 244 E C 2.236 178.914 176.600 0.130 0.000 0.989 244 E CA 1.178 57.661 56.400 0.137 0.000 0.800 244 E CB -0.092 29.654 29.700 0.076 0.000 0.746 244 E HN 0.342 nan 8.360 nan 0.000 0.452 245 I N 0.293 120.914 120.570 0.084 0.000 2.179 245 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 245 I C 2.387 178.502 176.117 -0.003 0.000 1.088 245 I CA 0.713 62.044 61.300 0.053 0.000 1.357 245 I CB -0.145 37.877 38.000 0.036 0.000 1.051 245 I HN 0.064 nan 8.210 nan 0.000 0.409 246 V N 0.405 120.279 119.914 -0.068 0.000 2.295 246 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 246 V C 2.207 178.090 176.094 -0.352 0.000 1.049 246 V CA 2.005 64.138 62.300 -0.279 0.000 1.024 246 V CB -0.617 30.991 31.823 -0.358 0.000 0.648 246 V HN 0.244 nan 8.190 nan 0.000 0.447 247 F N 0.014 119.969 119.950 0.008 0.000 2.259 247 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 247 F C 2.487 178.400 175.800 0.188 0.000 1.088 247 F CA 1.425 59.465 58.000 0.065 0.000 1.358 247 F CB -0.535 38.515 39.000 0.083 0.000 1.040 247 F HN -0.010 nan 8.300 nan 0.000 0.505 248 R N -0.000 120.699 120.500 0.333 0.000 2.073 248 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 248 R C 2.072 178.510 176.300 0.231 0.000 1.134 248 R CA 2.071 58.371 56.100 0.333 0.000 0.952 248 R CB -0.641 29.817 30.300 0.263 0.000 0.850 248 R HN 0.147 nan 8.270 nan 0.000 0.433 249 T N 1.645 116.265 114.554 0.110 0.000 2.684 249 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 249 T C 1.786 176.576 174.700 0.150 0.000 1.036 249 T CA 1.574 63.714 62.100 0.066 0.000 1.148 249 T CB -0.164 68.574 68.868 -0.218 0.000 0.863 249 T HN 0.194 nan 8.240 nan 0.000 0.436 250 L N 1.531 122.709 121.223 -0.074 0.000 2.131 250 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 250 L C 2.870 179.899 176.870 0.266 0.000 1.092 250 L CA 1.342 56.106 54.840 -0.126 0.000 0.759 250 L CB -0.735 40.991 42.059 -0.555 0.000 0.903 250 L HN 0.400 nan 8.230 nan 0.000 0.435 251 S N -0.795 115.009 115.700 0.172 0.000 2.419 251 S HA -0.248 4.222 4.470 -0.000 0.000 0.235 251 S C 1.791 176.380 174.600 -0.018 0.000 1.019 251 S CA 1.124 59.316 58.200 -0.013 0.000 0.982 251 S CB -0.778 62.114 63.200 -0.513 0.000 0.789 251 S HN 0.459 nan 8.310 nan 0.000 0.490 252 Y N 0.370 120.636 120.300 -0.057 0.000 2.571 252 Y HA 0.242 4.792 4.550 -0.000 0.000 0.294 252 Y C 1.033 176.727 175.900 -0.343 0.000 1.141 252 Y CA 0.403 58.246 58.100 -0.429 0.000 1.308 252 Y CB -0.221 37.554 38.460 -1.142 0.000 1.002 252 Y HN 0.340 nan 8.280 nan 0.000 0.551 253 F N -1.698 118.648 119.950 0.661 0.000 2.729 253 F HA 0.171 4.698 4.527 -0.000 0.000 0.315 253 F C 0.392 176.766 175.800 0.957 0.000 1.102 253 F CA -0.767 57.833 58.000 1.001 0.000 1.204 253 F CB 0.367 39.857 39.000 0.817 0.000 1.052 253 F HN -0.212 nan 8.300 nan 0.000 0.551 254 D N 0.971 121.813 120.400 0.736 0.000 2.343 254 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 254 D C 1.501 178.021 176.300 0.366 0.000 1.187 254 D CA 0.399 54.715 54.000 0.528 0.000 0.875 254 D CB 1.896 42.916 40.800 0.367 0.000 1.136 254 D HN 0.339 nan 8.370 nan 0.000 0.469 255 G N 2.931 111.933 108.800 0.337 0.000 2.475 255 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 255 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 255 G C 1.635 176.684 174.900 0.247 0.000 1.125 255 G CA 0.561 45.867 45.100 0.344 0.000 0.755 255 G HN 0.499 nan 8.290 nan 0.000 0.565 256 V N 1.392 121.378 119.914 0.120 0.000 2.407 256 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 256 V C 2.588 178.589 176.094 -0.154 0.000 1.055 256 V CA 1.832 64.139 62.300 0.011 0.000 1.049 256 V CB -0.413 31.354 31.823 -0.094 0.000 0.662 256 V HN 0.330 nan 8.190 nan 0.000 0.455 257 N N -0.051 118.504 118.700 -0.242 0.000 2.188 257 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 257 N C 1.638 176.874 175.510 -0.458 0.000 1.018 257 N CA 1.314 54.045 53.050 -0.530 0.000 0.858 257 N CB -0.410 37.602 38.487 -0.791 0.000 0.989 257 N HN 0.451 nan 8.380 nan 0.000 0.426 258 F N 1.468 121.397 119.950 -0.036 0.000 2.186 258 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 258 F C 2.393 178.171 175.800 -0.036 0.000 1.090 258 F CA 0.634 58.625 58.000 -0.015 0.000 1.307 258 F CB -0.846 38.143 39.000 -0.018 0.000 1.019 258 F HN -0.012 nan 8.300 nan 0.000 0.489 259 A N 0.340 123.286 122.820 0.210 0.000 1.883 259 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 259 A C 2.427 179.992 177.584 -0.031 0.000 1.186 259 A CA 1.937 54.102 52.037 0.212 0.000 0.624 259 A CB -1.379 17.823 19.000 0.336 0.000 0.822 259 A HN 0.302 nan 8.150 nan 0.000 0.444 260 A N -0.685 122.099 122.820 -0.059 0.000 2.076 260 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 260 A C 2.140 179.641 177.584 -0.138 0.000 1.160 260 A CA 1.593 53.564 52.037 -0.111 0.000 0.653 260 A CB -0.362 18.505 19.000 -0.223 0.000 0.801 260 A HN 0.600 nan 8.150 nan 0.000 0.455 261 R N -1.110 119.318 120.500 -0.120 0.000 2.308 261 R HA 0.345 4.685 4.340 -0.000 0.000 0.202 261 R C 0.577 176.815 176.300 -0.104 0.000 0.898 261 R CA 0.412 56.462 56.100 -0.083 0.000 1.046 261 R CB 0.195 30.492 30.300 -0.006 0.000 1.026 261 R HN 0.373 nan 8.270 nan 0.000 0.512 262 A N 1.360 124.057 122.820 -0.205 0.000 2.366 262 A HA 0.257 4.577 4.320 -0.000 0.000 0.272 262 A C 0.436 177.779 177.584 -0.402 0.000 1.135 262 A CA -0.232 51.641 52.037 -0.272 0.000 0.804 262 A CB 0.546 19.366 19.000 -0.300 0.000 1.064 262 A HN 0.007 nan 8.150 nan 0.000 0.499 263 K N 1.851 122.151 120.400 -0.168 0.000 2.412 263 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 263 K C 0.687 177.308 176.600 0.035 0.000 1.102 263 K CA 0.208 56.441 56.287 -0.090 0.000 1.027 263 K CB -0.036 32.441 32.500 -0.038 0.000 0.931 263 K HN 0.884 nan 8.250 nan 0.000 0.557 264 I N 0.848 121.487 120.570 0.115 0.000 2.882 264 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 264 I C -2.410 173.905 176.117 0.331 0.000 1.139 264 I CA -2.182 59.236 61.300 0.198 0.000 1.379 264 I CB 0.021 38.131 38.000 0.183 0.000 1.410 264 I HN -0.252 nan 8.210 nan 0.000 0.594 265 P HA 0.263 nan 4.420 nan 0.000 0.271 265 P C -1.064 176.448 177.300 0.354 0.000 1.216 265 P CA -0.085 63.209 63.100 0.324 0.000 0.776 265 P CB 0.960 32.800 31.700 0.233 0.000 0.881 266 A N 2.975 125.986 122.820 0.318 0.000 2.449 266 A HA 0.671 4.991 4.320 -0.000 0.000 0.302 266 A C -1.719 175.801 177.584 -0.107 0.000 1.048 266 A CA -0.625 51.442 52.037 0.049 0.000 0.708 266 A CB 1.152 19.994 19.000 -0.264 0.000 1.274 266 A HN 0.493 nan 8.150 nan 0.000 0.410 267 L N 2.213 123.157 121.223 -0.465 0.000 2.319 267 L HA 0.804 5.144 4.340 -0.000 0.000 0.281 267 L C -1.635 175.065 176.870 -0.283 0.000 1.005 267 L CA -0.300 54.202 54.840 -0.564 0.000 0.828 267 L CB 0.393 41.737 42.059 -1.192 0.000 1.227 267 L HN 0.558 nan 8.230 nan 0.000 0.415 268 F N 2.331 122.097 119.950 -0.306 0.000 2.408 268 F HA 0.780 5.307 4.527 -0.000 0.000 0.325 268 F C 0.707 176.367 175.800 -0.234 0.000 1.082 268 F CA -0.196 57.651 58.000 -0.253 0.000 1.032 268 F CB 1.986 40.807 39.000 -0.298 0.000 1.259 268 F HN 0.583 nan 8.300 nan 0.000 0.503 269 S N 0.360 116.081 115.700 0.035 0.000 2.564 269 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 269 S C -1.499 173.134 174.600 0.055 0.000 1.124 269 S CA -0.807 57.425 58.200 0.055 0.000 0.869 269 S CB 1.734 65.032 63.200 0.164 0.000 1.105 269 S HN 0.721 nan 8.310 nan 0.000 0.472 270 V N 0.573 120.539 119.914 0.087 0.000 2.932 270 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 270 V C -0.160 176.051 176.094 0.195 0.000 1.147 270 V CA 0.084 62.440 62.300 0.093 0.000 0.951 270 V CB 1.998 33.800 31.823 -0.036 0.000 1.031 270 V HN 1.469 nan 8.190 nan 0.000 0.426 271 G N 5.589 114.500 108.800 0.185 0.000 2.368 271 G HA2 0.608 4.568 3.960 -0.000 0.000 0.320 271 G HA3 0.608 4.568 3.960 -0.000 0.000 0.320 271 G C -0.586 174.427 174.900 0.189 0.000 1.158 271 G CA -0.592 44.620 45.100 0.186 0.000 0.912 271 G HN 0.775 nan 8.290 nan 0.000 0.456 275 N N 3.755 122.265 118.700 -0.317 0.000 2.214 275 N HA 0.032 4.772 4.740 -0.000 0.000 0.214 275 N C 0.787 176.105 175.510 -0.320 0.000 1.132 275 N CA -0.066 52.594 53.050 -0.650 0.000 0.856 275 N CB 0.323 38.373 38.487 -0.728 0.000 1.020 275 N HN 0.307 nan 8.380 nan 0.000 0.509 276 I N 0.154 120.586 120.570 -0.229 0.000 2.729 276 I HA 0.125 4.295 4.170 -0.000 0.000 0.256 276 I C 0.125 176.226 176.117 -0.028 0.000 1.115 276 I CA 0.208 61.353 61.300 -0.257 0.000 1.446 276 I CB -0.718 36.855 38.000 -0.711 0.000 1.176 276 I HN 0.064 nan 8.210 nan 0.000 0.446 277 C N 3.840 123.164 119.300 0.039 0.000 2.409 277 C HA 0.432 4.892 4.460 -0.000 0.000 0.297 277 C C -2.300 172.831 174.990 0.237 0.000 1.083 277 C CA -1.339 57.855 59.018 0.293 0.000 1.515 277 C CB 0.144 28.101 27.740 0.362 0.000 1.869 277 C HN 0.129 nan 8.230 nan 0.000 0.413 278 P HA 0.141 nan 4.420 nan 0.000 0.269 278 P C -1.962 175.506 177.300 0.281 0.000 1.209 278 P CA -0.750 62.483 63.100 0.222 0.000 0.776 278 P CB 0.362 32.186 31.700 0.205 0.000 0.876 279 P HA -0.218 nan 4.420 nan 0.000 0.216 279 P C 1.519 179.059 177.300 0.399 0.000 1.150 279 P CA 1.900 65.215 63.100 0.359 0.000 0.843 279 P CB -0.376 31.512 31.700 0.314 0.000 0.787 280 S N -1.176 114.671 115.700 0.245 0.000 2.399 280 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 280 S C 1.963 176.847 174.600 0.473 0.000 1.022 280 S CA 1.954 60.277 58.200 0.206 0.000 0.983 280 S CB -2.097 61.036 63.200 -0.111 0.000 0.803 280 S HN 0.326 nan 8.310 nan 0.000 0.480 281 T N 0.177 114.958 114.554 0.379 0.000 2.812 281 T HA 0.057 4.407 4.350 -0.000 0.000 0.264 281 T C 1.806 176.718 174.700 0.354 0.000 1.042 281 T CA 1.030 63.364 62.100 0.391 0.000 1.140 281 T CB -0.965 68.040 68.868 0.228 0.000 0.870 281 T HN 0.228 nan 8.240 nan 0.000 0.445 282 V N 0.495 120.603 119.914 0.323 0.000 2.307 282 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 282 V C 2.406 178.625 176.094 0.208 0.000 1.045 282 V CA 1.587 64.041 62.300 0.257 0.000 1.024 282 V CB -0.954 30.981 31.823 0.187 0.000 0.651 282 V HN 0.369 nan 8.190 nan 0.000 0.449 283 F N 0.664 120.755 119.950 0.235 0.000 2.216 283 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 283 F C 2.391 178.326 175.800 0.226 0.000 1.085 283 F CA 1.283 59.417 58.000 0.224 0.000 1.326 283 F CB -0.700 38.425 39.000 0.208 0.000 1.027 283 F HN 0.079 nan 8.300 nan 0.000 0.497 284 A N -0.011 123.072 122.820 0.437 0.000 1.883 284 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 284 A C 2.425 180.135 177.584 0.210 0.000 1.186 284 A CA 1.926 54.081 52.037 0.197 0.000 0.624 284 A CB -1.352 17.651 19.000 0.006 0.000 0.822 284 A HN 0.316 nan 8.150 nan 0.000 0.444 285 A N -1.538 121.421 122.820 0.232 0.000 1.877 285 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 285 A C 2.172 179.858 177.584 0.170 0.000 1.186 285 A CA 1.746 53.940 52.037 0.261 0.000 0.620 285 A CB -0.877 18.330 19.000 0.344 0.000 0.822 285 A HN 0.762 nan 8.150 nan 0.000 0.443 286 Y N 1.534 121.722 120.300 -0.187 0.000 2.145 286 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 286 Y C 2.102 177.818 175.900 -0.307 0.000 1.145 286 Y CA 2.183 59.855 58.100 -0.713 0.000 1.148 286 Y CB -0.348 37.581 38.460 -0.885 0.000 0.981 286 Y HN 0.325 nan 8.280 nan 0.000 0.507 287 N N -0.893 117.685 118.700 -0.204 0.000 2.244 287 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 287 N C 1.450 176.736 175.510 -0.374 0.000 1.016 287 N CA 1.413 54.279 53.050 -0.306 0.000 0.866 287 N CB -0.663 37.730 38.487 -0.156 0.000 0.980 287 N HN 0.442 nan 8.380 nan 0.000 0.430 288 Y N -0.346 119.870 120.300 -0.141 0.000 2.519 288 Y HA 0.038 4.588 4.550 -0.000 0.000 0.287 288 Y C 0.302 176.143 175.900 -0.099 0.000 1.128 288 Y CA -0.369 57.658 58.100 -0.122 0.000 1.282 288 Y CB -0.548 37.845 38.460 -0.111 0.000 1.027 288 Y HN 0.017 nan 8.280 nan 0.000 0.551 289 Y N 0.679 120.925 120.300 -0.090 0.000 2.721 289 Y HA 0.134 4.684 4.550 -0.000 0.000 0.329 289 Y C 1.204 177.056 175.900 -0.080 0.000 1.211 289 Y CA -0.225 57.841 58.100 -0.056 0.000 1.512 289 Y CB 0.810 39.209 38.460 -0.102 0.000 1.249 289 Y HN 0.079 nan 8.280 nan 0.000 0.549 290 A N 4.569 127.101 122.820 -0.479 0.000 2.267 290 A HA 0.314 4.634 4.320 -0.000 0.000 0.213 290 A C 1.167 178.625 177.584 -0.211 0.000 1.192 290 A CA 0.547 52.423 52.037 -0.269 0.000 0.851 290 A CB -0.580 18.284 19.000 -0.226 0.000 0.881 290 A HN 0.853 nan 8.150 nan 0.000 0.494 291 G N 0.007 108.632 108.800 -0.292 0.000 2.522 291 G HA2 0.509 4.469 3.960 -0.000 0.000 0.304 291 G HA3 0.509 4.469 3.960 -0.000 0.000 0.304 291 G C -2.963 172.089 174.900 0.253 0.000 1.210 291 G CA -1.669 43.467 45.100 0.060 0.000 0.960 291 G HN 0.058 nan 8.290 nan 0.000 0.497 292 P HA 0.204 nan 4.420 nan 0.000 0.268 292 P C -0.617 176.855 177.300 0.287 0.000 1.204 292 P CA 0.232 63.456 63.100 0.206 0.000 0.768 292 P CB 0.594 32.395 31.700 0.168 0.000 0.842 293 K N 0.995 121.535 120.400 0.233 0.000 2.551 293 K HA 0.613 4.933 4.320 -0.000 0.000 0.269 293 K C -1.246 175.509 176.600 0.259 0.000 0.949 293 K CA -0.940 55.494 56.287 0.245 0.000 0.849 293 K CB 2.275 34.870 32.500 0.158 0.000 1.411 293 K HN 0.309 nan 8.250 nan 0.000 0.432 294 E N 1.726 122.073 120.200 0.245 0.000 2.367 294 E HA 0.507 4.857 4.350 -0.000 0.000 0.273 294 E C -1.375 175.214 176.600 -0.018 0.000 0.903 294 E CA -1.063 55.424 56.400 0.146 0.000 0.764 294 E CB 3.023 32.770 29.700 0.078 0.000 1.252 294 E HN 0.517 nan 8.360 nan 0.000 0.446 295 I N 1.297 121.705 120.570 -0.270 0.000 2.498 295 I HA 0.342 4.511 4.170 -0.000 0.000 0.290 295 I C -1.088 174.846 176.117 -0.304 0.000 1.032 295 I CA -0.864 60.149 61.300 -0.479 0.000 1.073 295 I CB 1.000 38.293 38.000 -1.178 0.000 1.251 295 I HN 0.293 nan 8.210 nan 0.000 0.426 296 R N 7.937 128.290 120.500 -0.246 0.000 2.229 296 R HA 0.529 4.869 4.340 -0.000 0.000 0.328 296 R C -0.986 175.040 176.300 -0.456 0.000 1.009 296 R CA -0.502 55.402 56.100 -0.326 0.000 0.864 296 R CB 1.102 31.277 30.300 -0.208 0.000 1.085 296 R HN 0.574 nan 8.270 nan 0.000 0.453 297 I N 3.953 124.204 120.570 -0.531 0.000 2.354 297 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 297 I C -0.642 175.149 176.117 -0.543 0.000 0.989 297 I CA -0.768 60.319 61.300 -0.356 0.000 1.188 297 I CB 0.977 38.894 38.000 -0.138 0.000 1.342 297 I HN 0.383 nan 8.210 nan 0.000 0.457 298 Y N 7.468 127.753 120.300 -0.024 0.000 2.712 298 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 298 Y C -1.812 174.049 175.900 -0.065 0.000 0.995 298 Y CA -2.278 55.800 58.100 -0.036 0.000 1.283 298 Y CB 0.594 39.034 38.460 -0.033 0.000 1.092 298 Y HN 0.453 nan 8.280 nan 0.000 0.519 299 P HA -0.133 nan 4.420 nan 0.000 0.220 299 P C 0.310 177.314 177.300 -0.493 0.000 1.148 299 P CA 1.632 64.518 63.100 -0.358 0.000 0.803 299 P CB 0.154 31.458 31.700 -0.661 0.000 0.782 300 Y N -1.921 118.424 120.300 0.076 0.000 2.481 300 Y HA 0.243 4.793 4.550 -0.000 0.000 0.247 300 Y C 0.572 176.507 175.900 0.059 0.000 1.151 300 Y CA -0.601 57.533 58.100 0.057 0.000 1.238 300 Y CB -0.728 37.747 38.460 0.025 0.000 1.179 300 Y HN -0.109 nan 8.280 nan 0.000 0.524 301 N N 0.472 119.264 118.700 0.153 0.000 2.509 301 N HA 0.085 4.825 4.740 -0.000 0.000 0.287 301 N C 0.195 175.769 175.510 0.107 0.000 1.121 301 N CA -0.403 52.707 53.050 0.100 0.000 0.977 301 N CB 0.681 39.190 38.487 0.037 0.000 1.167 301 N HN 0.077 nan 8.380 nan 0.000 0.476 302 N N 0.162 118.914 118.700 0.087 0.000 2.592 302 N HA -0.001 4.739 4.740 -0.000 0.000 0.290 302 N C 0.800 176.373 175.510 0.105 0.000 1.364 302 N CA 0.086 53.199 53.050 0.104 0.000 0.878 302 N CB -0.040 38.497 38.487 0.084 0.000 1.104 302 N HN 0.572 nan 8.380 nan 0.000 0.485 303 H N 0.562 119.624 119.070 -0.012 0.000 2.524 303 H HA 0.006 4.562 4.556 -0.000 0.000 0.282 303 H C 1.609 176.906 175.328 -0.052 0.000 1.016 303 H CA 1.459 57.490 56.048 -0.028 0.000 1.270 303 H CB 0.025 29.755 29.762 -0.054 0.000 1.394 303 H HN 0.494 nan 8.280 nan 0.000 0.568 304 E N 0.569 120.706 120.200 -0.104 0.000 2.331 304 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 304 E C 1.507 177.980 176.600 -0.212 0.000 1.008 304 E CA 0.857 57.152 56.400 -0.176 0.000 0.843 304 E CB -0.782 28.848 29.700 -0.117 0.000 0.761 304 E HN 0.534 nan 8.360 nan 0.000 0.507 305 G N 0.715 109.416 108.800 -0.166 0.000 2.634 305 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.309 305 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.309 305 G C 1.019 175.625 174.900 -0.488 0.000 1.265 305 G CA 1.083 46.062 45.100 -0.201 0.000 0.998 305 G HN 0.651 nan 8.290 nan 0.000 0.551 306 G N 0.522 108.798 108.800 -0.874 0.000 2.813 306 G HA2 0.482 4.442 3.960 -0.000 0.000 0.209 306 G HA3 0.482 4.442 3.960 -0.000 0.000 0.209 306 G C 1.878 176.506 174.900 -0.453 0.000 1.150 306 G CA 1.517 45.836 45.100 -1.302 0.000 0.785 306 G HN 2.473 nan 8.290 nan 0.000 0.535 307 G N 0.665 109.285 108.800 -0.299 0.000 2.652 307 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.318 307 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.318 307 G C 1.514 176.338 174.900 -0.126 0.000 1.295 307 G CA 0.893 45.890 45.100 -0.172 0.000 0.999 307 G HN 0.540 nan 8.290 nan 0.000 0.548 308 S N 0.198 115.862 115.700 -0.059 0.000 2.447 308 S HA 0.068 4.538 4.470 -0.000 0.000 0.233 308 S C 2.036 176.589 174.600 -0.079 0.000 1.006 308 S CA 1.923 60.060 58.200 -0.106 0.000 0.957 308 S CB -0.275 62.862 63.200 -0.105 0.000 0.773 308 S HN 0.424 nan 8.310 nan 0.000 0.507 309 F N 1.852 121.738 119.950 -0.108 0.000 2.134 309 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 309 F C 2.699 178.498 175.800 -0.001 0.000 1.097 309 F CA 1.222 59.203 58.000 -0.032 0.000 1.264 309 F CB -0.618 38.378 39.000 -0.006 0.000 1.001 309 F HN 0.146 nan 8.300 nan 0.000 0.479 310 Q N 0.704 120.571 119.800 0.111 0.000 2.119 310 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 310 Q C 2.178 178.191 176.000 0.020 0.000 0.972 310 Q CA 1.777 57.633 55.803 0.087 0.000 0.847 310 Q CB -0.613 28.111 28.738 -0.024 0.000 0.903 310 Q HN 0.307 nan 8.270 nan 0.000 0.433 311 A N -0.478 122.272 122.820 -0.115 0.000 1.908 311 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 311 A C 2.285 179.879 177.584 0.016 0.000 1.181 311 A CA 1.824 53.705 52.037 -0.261 0.000 0.627 311 A CB -0.985 17.597 19.000 -0.696 0.000 0.818 311 A HN 0.279 nan 8.150 nan 0.000 0.445 312 V N 0.283 120.226 119.914 0.049 0.000 2.343 312 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 312 V C 2.562 178.745 176.094 0.148 0.000 1.051 312 V CA 2.159 64.521 62.300 0.104 0.000 1.036 312 V CB -0.742 31.097 31.823 0.028 0.000 0.654 312 V HN 0.522 nan 8.190 nan 0.000 0.451 313 E N -0.063 120.229 120.200 0.153 0.000 2.110 313 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 313 E C 2.255 178.986 176.600 0.218 0.000 0.988 313 E CA 1.302 57.808 56.400 0.176 0.000 0.804 313 E CB -0.271 29.529 29.700 0.167 0.000 0.745 313 E HN 0.703 nan 8.360 nan 0.000 0.458 314 Q N 0.111 120.046 119.800 0.225 0.000 2.046 314 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 314 Q C 2.400 178.672 176.000 0.453 0.000 0.975 314 Q CA 1.189 57.190 55.803 0.330 0.000 0.836 314 Q CB -0.030 28.936 28.738 0.381 0.000 0.896 314 Q HN 0.084 nan 8.270 nan 0.000 0.428 315 V N 1.479 121.638 119.914 0.408 0.000 2.287 315 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 315 V C 2.038 178.307 176.094 0.292 0.000 1.053 315 V CA 1.893 64.420 62.300 0.379 0.000 1.027 315 V CB -0.420 31.547 31.823 0.240 0.000 0.646 315 V HN 0.317 nan 8.190 nan 0.000 0.447 316 K N -0.791 119.752 120.400 0.238 0.000 2.057 316 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 316 K C 2.111 178.819 176.600 0.180 0.000 1.050 316 K CA 1.752 58.149 56.287 0.183 0.000 0.935 316 K CB -0.366 32.229 32.500 0.160 0.000 0.715 316 K HN 0.478 nan 8.250 nan 0.000 0.439 317 F N 2.000 121.997 119.950 0.078 0.000 2.102 317 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 317 F C 1.743 177.518 175.800 -0.043 0.000 1.105 317 F CA 1.339 59.356 58.000 0.028 0.000 1.239 317 F CB -0.161 38.861 39.000 0.038 0.000 0.991 317 F HN -0.125 nan 8.300 nan 0.000 0.474 318 L N 0.249 121.447 121.223 -0.041 0.000 2.056 318 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 318 L C 2.622 179.339 176.870 -0.255 0.000 1.078 318 L CA 1.507 56.146 54.840 -0.336 0.000 0.749 318 L CB -0.791 41.278 42.059 0.017 0.000 0.901 318 L HN 0.110 nan 8.230 nan 0.000 0.433 319 K N 0.785 121.206 120.400 0.035 0.000 2.032 319 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 319 K C 2.255 178.854 176.600 -0.003 0.000 1.048 319 K CA 1.738 58.082 56.287 0.094 0.000 0.927 319 K CB -0.010 32.567 32.500 0.128 0.000 0.712 319 K HN 0.106 nan 8.250 nan 0.000 0.441 320 K N 0.594 120.948 120.400 -0.075 0.000 2.026 320 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 320 K C 2.251 178.744 176.600 -0.178 0.000 1.048 320 K CA 1.311 57.538 56.287 -0.099 0.000 0.929 320 K CB -0.204 32.242 32.500 -0.090 0.000 0.713 320 K HN 0.111 nan 8.250 nan 0.000 0.439 321 L N 0.473 121.448 121.223 -0.412 0.000 2.042 321 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 321 L C 1.737 178.500 176.870 -0.179 0.000 1.076 321 L CA 1.761 56.322 54.840 -0.464 0.000 0.749 321 L CB -0.361 41.154 42.059 -0.907 0.000 0.893 321 L HN 0.144 nan 8.230 nan 0.000 0.432 322 F N -0.581 119.325 119.950 -0.073 0.000 2.743 322 F HA 0.235 4.762 4.527 -0.000 0.000 0.297 322 F C 1.448 177.233 175.800 -0.025 0.000 1.131 322 F CA -0.364 57.616 58.000 -0.034 0.000 1.426 322 F CB -0.477 38.517 39.000 -0.010 0.000 1.116 322 F HN 0.175 nan 8.300 nan 0.000 0.583 323 E N 0.000 120.279 120.200 0.131 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.445 56.400 0.075 0.000 0.976 323 E CB 0.000 29.735 29.700 0.058 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440