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 3i92_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTXXXXQT SLDEQIACHY ILSGDADLLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCIVALN MLDIAEKQNI RIEIDALSAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK LAIDRYKANE NVELVHYAQP LLNEADSLAK VMPSDIPLKQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG EASQHLDAAL ARLRNEMDDP ALHIADARYQ DATA SEQUENCE CIAAICDVVS N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 1.824 122.220 120.400 -0.006 0.000 2.258 2 K HA 0.418 4.738 4.320 -0.000 0.000 0.284 2 K C -1.096 175.498 176.600 -0.010 0.000 1.051 2 K CA -0.344 55.940 56.287 -0.005 0.000 0.923 2 K CB 0.870 33.371 32.500 0.002 0.000 1.046 2 K HN 0.594 nan 8.250 nan 0.000 0.474 3 K N 2.895 123.283 120.400 -0.020 0.000 2.139 3 K HA 0.273 4.593 4.320 -0.000 0.000 0.243 3 K C -0.469 176.101 176.600 -0.050 0.000 0.983 3 K CA -1.087 55.177 56.287 -0.038 0.000 0.890 3 K CB 1.060 33.527 32.500 -0.055 0.000 1.090 3 K HN 0.330 nan 8.250 nan 0.000 0.445 4 L N 1.631 122.801 121.223 -0.087 0.000 2.325 4 L HA 0.130 4.469 4.340 -0.000 0.000 0.284 4 L C -0.623 176.159 176.870 -0.147 0.000 1.089 4 L CA 0.570 55.316 54.840 -0.157 0.000 0.836 4 L CB 0.463 42.354 42.059 -0.280 0.000 1.184 4 L HN 0.465 nan 8.230 nan 0.000 0.444 5 T N 6.904 121.400 114.554 -0.096 0.000 2.743 5 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 5 T C 0.105 174.798 174.700 -0.012 0.000 0.945 5 T CA -0.034 62.052 62.100 -0.023 0.000 1.030 5 T CB 0.207 69.092 68.868 0.028 0.000 0.912 5 T HN 0.379 nan 8.240 nan 0.000 0.483 6 I N 2.288 122.881 120.570 0.039 0.000 2.474 6 I HA 0.520 4.689 4.170 -0.000 0.000 0.294 6 I C 0.737 176.955 176.117 0.168 0.000 1.005 6 I CA -1.037 60.307 61.300 0.072 0.000 1.113 6 I CB 1.974 40.018 38.000 0.072 0.000 1.289 6 I HN 0.666 nan 8.210 nan 0.000 0.436 7 G N 5.924 114.834 108.800 0.183 0.000 2.335 7 G HA2 0.533 4.493 3.960 -0.000 0.000 0.314 7 G HA3 0.533 4.493 3.960 -0.000 0.000 0.314 7 G C -1.140 173.849 174.900 0.148 0.000 1.129 7 G CA -0.394 44.844 45.100 0.230 0.000 0.912 7 G HN 0.404 nan 8.290 nan 0.000 0.443 8 L N 4.146 125.449 121.223 0.134 0.000 2.270 8 L HA 0.613 4.953 4.340 -0.000 0.000 0.286 8 L C -0.295 176.617 176.870 0.070 0.000 1.059 8 L CA -0.664 54.240 54.840 0.106 0.000 0.839 8 L CB 0.459 42.602 42.059 0.140 0.000 1.221 8 L HN 0.473 nan 8.230 nan 0.000 0.431 9 I N 4.055 124.659 120.570 0.057 0.000 2.569 9 I HA 0.911 5.081 4.170 -0.000 0.000 0.296 9 I C -0.092 176.044 176.117 0.031 0.000 1.028 9 I CA -0.139 61.184 61.300 0.038 0.000 1.082 9 I CB 1.768 39.789 38.000 0.036 0.000 1.264 9 I HN 0.642 nan 8.210 nan 0.000 0.429 10 G N 4.619 113.436 108.800 0.028 0.000 2.495 10 G HA2 0.206 4.166 3.960 -0.000 0.000 0.294 10 G HA3 0.206 4.166 3.960 -0.000 0.000 0.294 10 G C -1.789 173.138 174.900 0.045 0.000 1.397 10 G CA -0.837 44.284 45.100 0.035 0.000 0.790 10 G HN 0.530 nan 8.290 nan 0.000 0.486 11 N N 0.680 119.418 118.700 0.063 0.000 2.399 11 N HA 0.457 5.197 4.740 -0.000 0.000 0.250 11 N C -2.454 173.094 175.510 0.064 0.000 1.272 11 N CA -1.085 52.018 53.050 0.088 0.000 0.928 11 N CB 0.343 38.904 38.487 0.125 0.000 1.158 11 N HN 0.146 nan 8.380 nan 0.000 0.463 12 P HA 0.024 nan 4.420 nan 0.000 0.264 12 P C -0.175 177.146 177.300 0.036 0.000 1.183 12 P CA 0.481 63.605 63.100 0.040 0.000 0.763 12 P CB 0.106 31.828 31.700 0.037 0.000 0.807 13 N N 1.327 120.043 118.700 0.026 0.000 2.756 13 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 13 N C -0.247 175.280 175.510 0.028 0.000 1.062 13 N CA 0.988 54.052 53.050 0.023 0.000 0.696 13 N CB -1.453 37.046 38.487 0.020 0.000 0.946 13 N HN 0.320 nan 8.380 nan 0.000 0.548 14 S N -1.055 114.664 115.700 0.031 0.000 2.601 14 S HA 0.500 4.970 4.470 -0.000 0.000 0.244 14 S C 1.260 175.877 174.600 0.028 0.000 1.001 14 S CA 0.260 58.480 58.200 0.033 0.000 0.984 14 S CB 0.571 63.796 63.200 0.040 0.000 0.842 14 S HN 1.257 nan 8.310 nan 0.000 0.474 15 G N 1.997 110.812 108.800 0.026 0.000 2.198 15 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 15 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 15 G C 0.566 175.485 174.900 0.032 0.000 1.042 15 G CA 0.579 45.694 45.100 0.025 0.000 0.791 15 G HN 0.591 nan 8.290 nan 0.000 0.502 16 K N -0.743 119.677 120.400 0.033 0.000 2.031 16 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 16 K C 2.578 179.218 176.600 0.066 0.000 1.049 16 K CA 1.870 58.182 56.287 0.042 0.000 0.939 16 K CB -0.194 32.321 32.500 0.025 0.000 0.717 16 K HN 0.286 nan 8.250 nan 0.000 0.438 17 T N 0.277 114.860 114.554 0.047 0.000 2.857 17 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 17 T C 1.694 176.470 174.700 0.126 0.000 1.048 17 T CA 1.627 63.773 62.100 0.077 0.000 1.139 17 T CB -0.305 68.577 68.868 0.023 0.000 0.874 17 T HN 0.326 nan 8.240 nan 0.000 0.455 18 T N 2.435 117.033 114.554 0.072 0.000 2.720 18 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 18 T C 1.848 176.574 174.700 0.044 0.000 1.037 18 T CA 0.779 62.910 62.100 0.052 0.000 1.144 18 T CB -0.411 68.474 68.868 0.028 0.000 0.864 18 T HN 0.102 nan 8.240 nan 0.000 0.444 19 L N 0.509 121.760 121.223 0.048 0.000 2.056 19 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 19 L C 1.987 178.863 176.870 0.009 0.000 1.078 19 L CA 1.486 56.333 54.840 0.012 0.000 0.749 19 L CB -0.894 41.176 42.059 0.017 0.000 0.901 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 F N 0.597 120.510 119.950 -0.061 0.000 2.091 20 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 20 F C 2.287 178.049 175.800 -0.063 0.000 1.103 20 F CA 2.103 60.069 58.000 -0.058 0.000 1.228 20 F CB -0.388 38.600 39.000 -0.020 0.000 0.984 20 F HN 0.274 nan 8.300 nan 0.000 0.477 21 N N 0.072 118.809 118.700 0.062 0.000 2.142 21 N HA -0.161 4.578 4.740 -0.000 0.000 0.186 21 N C 1.820 177.264 175.510 -0.111 0.000 1.023 21 N CA 1.134 54.166 53.050 -0.030 0.000 0.852 21 N CB -0.738 37.783 38.487 0.057 0.000 0.998 21 N HN 0.411 nan 8.380 nan 0.000 0.424 22 Q N 0.484 120.229 119.800 -0.093 0.000 2.234 22 Q HA -0.040 4.300 4.340 -0.000 0.000 0.206 22 Q C 2.096 177.978 176.000 -0.198 0.000 0.980 22 Q CA 0.762 56.496 55.803 -0.115 0.000 0.869 22 Q CB -0.068 28.616 28.738 -0.090 0.000 0.912 22 Q HN 0.454 nan 8.270 nan 0.000 0.436 23 L N -0.615 120.416 121.223 -0.318 0.000 2.130 23 L HA -0.074 4.266 4.340 -0.000 0.000 0.200 23 L C 2.405 179.060 176.870 -0.359 0.000 1.075 23 L CA 1.578 56.103 54.840 -0.524 0.000 0.768 23 L CB -0.323 41.185 42.059 -0.919 0.000 0.933 23 L HN 0.223 nan 8.230 nan 0.000 0.451 24 T N -3.569 110.756 114.554 -0.382 0.000 3.057 24 T HA 0.246 4.596 4.350 -0.000 0.000 0.254 24 T C 1.428 176.028 174.700 -0.167 0.000 1.094 24 T CA 0.413 62.346 62.100 -0.278 0.000 1.088 24 T CB 0.139 68.668 68.868 -0.564 0.000 0.934 24 T HN 0.447 nan 8.240 nan 0.000 0.497 25 G N 2.230 110.940 108.800 -0.150 0.000 2.685 25 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.329 25 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.329 25 G C 1.420 176.290 174.900 -0.049 0.000 1.271 25 G CA 2.141 47.196 45.100 -0.075 0.000 1.003 25 G HN 1.258 nan 8.290 nan 0.000 0.549 26 S N 0.173 115.857 115.700 -0.027 0.000 2.446 26 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 26 S C 1.484 176.080 174.600 -0.006 0.000 1.016 26 S CA 1.163 59.359 58.200 -0.007 0.000 0.943 26 S CB 0.049 63.248 63.200 -0.002 0.000 0.786 26 S HN 0.691 nan 8.310 nan 0.000 0.508 27 R N 3.184 123.672 120.500 -0.020 0.000 3.572 27 R HA 0.174 4.514 4.340 -0.000 0.000 0.186 27 R C -0.117 176.177 176.300 -0.011 0.000 1.727 27 R CA 0.212 56.305 56.100 -0.013 0.000 1.267 27 R CB -0.635 29.658 30.300 -0.011 0.000 1.318 27 R HN 0.711 nan 8.270 nan 0.000 0.718 28 Q N 0.402 120.215 119.800 0.023 0.000 2.377 28 Q HA 0.458 4.798 4.340 -0.000 0.000 0.279 28 Q C -1.158 174.887 176.000 0.075 0.000 1.049 28 Q CA -1.412 54.438 55.803 0.079 0.000 0.825 28 Q CB 2.025 30.863 28.738 0.167 0.000 1.401 28 Q HN 0.325 nan 8.270 nan 0.000 0.404 29 R N -0.202 120.345 120.500 0.077 0.000 2.670 29 R HA 0.798 5.138 4.340 -0.000 0.000 0.289 29 R C -1.254 175.054 176.300 0.013 0.000 0.965 29 R CA -0.905 55.213 56.100 0.031 0.000 0.899 29 R CB 1.832 32.133 30.300 0.003 0.000 1.173 29 R HN 0.344 nan 8.270 nan 0.000 0.456 30 V N 2.051 121.958 119.914 -0.011 0.000 2.459 30 V HA 0.778 4.898 4.120 -0.000 0.000 0.295 30 V C 0.251 176.305 176.094 -0.066 0.000 1.029 30 V CA -0.031 62.243 62.300 -0.043 0.000 0.874 30 V CB 1.396 33.205 31.823 -0.023 0.000 0.985 30 V HN 1.047 nan 8.190 nan 0.000 0.438 31 G N 3.992 112.724 108.800 -0.114 0.000 2.976 31 G HA2 0.587 4.547 3.960 -0.000 0.000 0.276 31 G HA3 0.587 4.547 3.960 -0.000 0.000 0.276 31 G C -1.252 173.561 174.900 -0.144 0.000 1.207 31 G CA -0.595 44.434 45.100 -0.118 0.000 0.803 31 G HN 0.868 nan 8.290 nan 0.000 0.572 32 N N -1.814 116.799 118.700 -0.145 0.000 2.262 32 N HA 0.541 5.281 4.740 -0.000 0.000 0.295 32 N C -1.197 174.232 175.510 -0.135 0.000 1.161 32 N CA -0.874 52.114 53.050 -0.103 0.000 0.767 32 N CB 1.570 40.060 38.487 0.005 0.000 1.499 32 N HN 0.569 nan 8.380 nan 0.000 0.476 33 W N 0.827 122.127 121.300 -0.000 0.000 2.112 33 W HA 0.482 5.141 4.660 -0.000 0.000 0.349 33 W C 0.745 177.279 176.519 0.024 0.000 1.289 33 W CA -0.442 56.915 57.345 0.020 0.000 1.256 33 W CB 0.418 29.891 29.460 0.021 0.000 1.148 33 W HN 0.656 nan 8.180 nan 0.000 0.590 34 A N 2.007 125.003 122.820 0.293 0.000 2.524 34 A HA 0.436 4.756 4.320 -0.000 0.000 0.250 34 A C 1.217 178.878 177.584 0.128 0.000 1.078 34 A CA 0.510 52.647 52.037 0.167 0.000 0.761 34 A CB -0.747 18.350 19.000 0.163 0.000 1.012 34 A HN 1.626 nan 8.150 nan 0.000 0.500 35 G N 0.628 109.478 108.800 0.084 0.000 2.187 35 G HA2 0.020 3.980 3.960 -0.000 0.000 0.261 35 G HA3 0.020 3.980 3.960 -0.000 0.000 0.261 35 G C 0.240 175.172 174.900 0.054 0.000 1.000 35 G CA 0.979 46.113 45.100 0.056 0.000 0.718 35 G HN 2.408 nan 8.290 nan 0.000 0.519 36 V N -4.216 115.746 119.914 0.080 0.000 2.752 36 V HA 0.723 4.842 4.120 -0.000 0.000 0.302 36 V C 0.995 177.144 176.094 0.092 0.000 1.133 36 V CA 0.186 62.529 62.300 0.073 0.000 0.919 36 V CB 0.898 32.763 31.823 0.068 0.000 1.026 36 V HN 0.654 nan 8.190 nan 0.000 0.429 37 T N 0.579 115.170 114.554 0.062 0.000 3.025 37 T HA -0.030 4.320 4.350 -0.000 0.000 0.270 37 T C 0.848 175.596 174.700 0.080 0.000 1.126 37 T CA 0.812 62.947 62.100 0.058 0.000 1.105 37 T CB -0.510 68.379 68.868 0.035 0.000 0.884 37 T HN 0.797 nan 8.240 nan 0.000 0.522 38 V N 2.730 122.709 119.914 0.108 0.000 2.584 38 V HA 0.011 4.130 4.120 -0.000 0.000 0.303 38 V C 0.785 177.022 176.094 0.239 0.000 1.035 38 V CA -0.401 61.986 62.300 0.145 0.000 1.172 38 V CB -0.081 31.817 31.823 0.124 0.000 0.896 38 V HN 0.536 nan 8.190 nan 0.000 0.486 39 E N 5.468 125.762 120.200 0.156 0.000 2.398 39 E HA 0.187 4.537 4.350 -0.000 0.000 0.263 39 E C 0.107 176.787 176.600 0.132 0.000 1.046 39 E CA -0.496 55.959 56.400 0.092 0.000 0.908 39 E CB 0.585 30.303 29.700 0.031 0.000 0.963 39 E HN 0.636 nan 8.360 nan 0.000 0.431 40 R N 3.235 123.637 120.500 -0.164 0.000 2.439 40 R HA 0.279 4.619 4.340 -0.000 0.000 0.310 40 R C -1.204 174.907 176.300 -0.314 0.000 0.955 40 R CA -0.768 55.048 56.100 -0.473 0.000 0.853 40 R CB 0.780 30.252 30.300 -1.380 0.000 1.171 40 R HN 0.564 nan 8.270 nan 0.000 0.449 41 K N 3.285 123.540 120.400 -0.242 0.000 2.378 41 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 41 K C -1.304 175.215 176.600 -0.135 0.000 0.931 41 K CA -0.892 55.287 56.287 -0.181 0.000 0.794 41 K CB 2.325 34.712 32.500 -0.188 0.000 1.181 41 K HN 0.712 nan 8.250 nan 0.000 0.425 42 E N 1.419 121.661 120.200 0.069 0.000 2.416 42 E HA 0.688 5.037 4.350 -0.000 0.000 0.273 42 E C -0.887 175.928 176.600 0.358 0.000 0.935 42 E CA -1.426 55.122 56.400 0.246 0.000 0.784 42 E CB 2.107 31.842 29.700 0.059 0.000 1.301 42 E HN 0.736 nan 8.360 nan 0.000 0.454 43 G N 0.231 109.202 108.800 0.285 0.000 3.086 43 G HA2 0.487 4.447 3.960 -0.000 0.000 0.282 43 G HA3 0.487 4.447 3.960 -0.000 0.000 0.282 43 G C -1.367 173.554 174.900 0.034 0.000 1.343 43 G CA -0.597 44.534 45.100 0.053 0.000 0.895 43 G HN 0.310 nan 8.290 nan 0.000 0.557 44 Q N -0.475 119.333 119.800 0.013 0.000 2.289 44 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 44 Q C -1.571 174.498 176.000 0.116 0.000 1.038 44 Q CA -0.510 55.304 55.803 0.018 0.000 0.812 44 Q CB 2.519 31.251 28.738 -0.010 0.000 1.300 44 Q HN 0.711 nan 8.270 nan 0.000 0.427 45 F N -1.679 118.225 119.950 -0.077 0.000 2.686 45 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 45 F C -1.058 174.721 175.800 -0.033 0.000 1.128 45 F CA -0.901 57.059 58.000 -0.066 0.000 0.946 45 F CB 1.424 40.371 39.000 -0.088 0.000 1.336 45 F HN 0.166 nan 8.300 nan 0.000 0.457 46 S N 0.966 116.699 115.700 0.055 0.000 2.519 46 S HA 0.628 5.097 4.470 -0.000 0.000 0.309 46 S C -0.187 174.467 174.600 0.091 0.000 1.100 46 S CA -0.479 57.703 58.200 -0.030 0.000 1.059 46 S CB 1.587 64.782 63.200 -0.008 0.000 1.008 46 S HN 0.964 nan 8.310 nan 0.000 0.478 47 T N 0.439 115.026 114.554 0.054 0.000 2.833 47 T HA 0.260 4.610 4.350 -0.000 0.000 0.292 47 T C 1.478 176.218 174.700 0.067 0.000 1.031 47 T CA -0.337 61.834 62.100 0.118 0.000 0.937 47 T CB -0.231 68.731 68.868 0.156 0.000 1.256 47 T HN 0.371 nan 8.240 nan 0.000 0.551 48 T N 0.637 115.232 114.554 0.068 0.000 2.788 48 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 48 T C 1.047 175.738 174.700 -0.014 0.000 1.044 48 T CA 1.596 63.714 62.100 0.029 0.000 1.139 48 T CB -0.416 68.473 68.868 0.034 0.000 0.867 48 T HN 0.618 nan 8.240 nan 0.000 0.454 49 D N -0.786 119.597 120.400 -0.028 0.000 2.422 49 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 49 D C 0.154 176.210 176.300 -0.405 0.000 1.047 49 D CA 0.411 54.276 54.000 -0.224 0.000 0.885 49 D CB 0.260 40.877 40.800 -0.304 0.000 1.035 49 D HN 0.436 nan 8.370 nan 0.000 0.502 50 H N 0.083 119.126 119.070 -0.044 0.000 2.572 50 H HA 0.379 4.935 4.556 -0.000 0.000 0.359 50 H C -0.258 174.978 175.328 -0.154 0.000 1.134 50 H CA -0.695 55.297 56.048 -0.095 0.000 1.187 50 H CB 1.187 30.875 29.762 -0.124 0.000 1.597 50 H HN -0.298 nan 8.280 nan 0.000 0.524 51 Q N 2.400 122.173 119.800 -0.045 0.000 2.337 51 Q HA 0.249 4.589 4.340 -0.000 0.000 0.255 51 Q C -0.421 175.455 176.000 -0.207 0.000 0.997 51 Q CA -0.389 55.339 55.803 -0.127 0.000 0.925 51 Q CB 1.347 30.034 28.738 -0.085 0.000 1.212 51 Q HN 0.357 nan 8.270 nan 0.000 0.436 52 V N 2.023 121.678 119.914 -0.431 0.000 2.539 52 V HA 0.509 4.629 4.120 -0.000 0.000 0.292 52 V C 0.500 176.367 176.094 -0.378 0.000 1.045 52 V CA -0.690 61.273 62.300 -0.562 0.000 0.945 52 V CB 1.704 32.758 31.823 -1.281 0.000 0.993 52 V HN 0.762 nan 8.190 nan 0.000 0.464 53 T N 4.423 118.861 114.554 -0.194 0.000 2.812 53 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 53 T C -1.250 173.478 174.700 0.047 0.000 0.990 53 T CA -0.482 61.587 62.100 -0.052 0.000 0.960 53 T CB 1.079 69.938 68.868 -0.016 0.000 0.948 53 T HN 0.483 nan 8.240 nan 0.000 0.438 54 L N 6.147 127.465 121.223 0.157 0.000 2.319 54 L HA 0.677 5.016 4.340 -0.000 0.000 0.281 54 L C -0.911 176.149 176.870 0.317 0.000 1.005 54 L CA -0.562 54.441 54.840 0.272 0.000 0.828 54 L CB 1.646 43.927 42.059 0.370 0.000 1.227 54 L HN 0.572 nan 8.230 nan 0.000 0.415 55 V N 4.117 124.158 119.914 0.211 0.000 2.364 55 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 55 V C -0.213 175.920 176.094 0.064 0.000 1.036 55 V CA -0.629 61.723 62.300 0.086 0.000 0.880 55 V CB 1.181 32.944 31.823 -0.101 0.000 0.991 55 V HN 0.663 nan 8.190 nan 0.000 0.460 56 D N 5.081 125.443 120.400 -0.063 0.000 2.359 56 D HA 0.268 4.908 4.640 -0.000 0.000 0.250 56 D C -0.291 175.964 176.300 -0.075 0.000 1.264 56 D CA -0.113 53.756 54.000 -0.219 0.000 0.911 56 D CB 0.630 40.928 40.800 -0.837 0.000 1.056 56 D HN 0.201 nan 8.370 nan 0.000 0.499 57 L N 5.620 126.836 121.223 -0.012 0.000 2.456 57 L HA 0.434 4.774 4.340 -0.000 0.000 0.257 57 L C -1.788 175.071 176.870 -0.018 0.000 1.162 57 L CA -1.654 53.192 54.840 0.009 0.000 0.808 57 L CB 0.458 42.504 42.059 -0.022 0.000 1.136 57 L HN 0.353 nan 8.230 nan 0.000 0.466 58 P HA 0.217 nan 4.420 nan 0.000 0.278 58 P C -0.342 176.940 177.300 -0.031 0.000 1.238 58 P CA -0.594 62.480 63.100 -0.043 0.000 0.794 58 P CB 0.617 32.271 31.700 -0.077 0.000 0.955 59 G N 0.907 109.701 108.800 -0.010 0.000 2.380 59 G HA2 0.391 4.351 3.960 -0.000 0.000 0.242 59 G HA3 0.391 4.351 3.960 -0.000 0.000 0.242 59 G C -0.457 174.457 174.900 0.023 0.000 1.298 59 G CA 0.288 45.395 45.100 0.013 0.000 0.878 59 G HN 0.593 nan 8.290 nan 0.000 0.542 60 T N 0.933 115.515 114.554 0.047 0.000 2.956 60 T HA 0.296 4.646 4.350 -0.000 0.000 0.312 60 T C 0.319 175.094 174.700 0.126 0.000 1.151 60 T CA -0.558 61.587 62.100 0.075 0.000 1.024 60 T CB 1.292 70.186 68.868 0.043 0.000 1.140 60 T HN 0.486 nan 8.240 nan 0.000 0.473 61 Y N 4.166 124.497 120.300 0.052 0.000 2.243 61 Y HA 0.302 4.852 4.550 -0.000 0.000 0.293 61 Y C 1.075 177.059 175.900 0.140 0.000 1.124 61 Y CA 1.622 59.767 58.100 0.075 0.000 1.159 61 Y CB 0.019 38.505 38.460 0.044 0.000 1.008 61 Y HN 0.711 nan 8.280 nan 0.000 0.527 62 S N -1.322 114.358 115.700 -0.033 0.000 2.851 62 S HA 0.425 4.895 4.470 -0.000 0.000 0.313 62 S C -0.587 174.070 174.600 0.094 0.000 1.163 62 S CA -0.673 57.523 58.200 -0.007 0.000 0.850 62 S CB 1.024 64.279 63.200 0.093 0.000 1.245 62 S HN 0.122 nan 8.310 nan 0.000 0.558 63 L N 1.520 122.836 121.223 0.155 0.000 3.062 63 L HA 0.386 4.726 4.340 -0.000 0.000 0.255 63 L C 0.361 177.376 176.870 0.242 0.000 1.274 63 L CA -0.052 54.903 54.840 0.191 0.000 1.047 63 L CB -0.138 42.053 42.059 0.219 0.000 1.402 63 L HN 1.001 nan 8.230 nan 0.000 0.550 70 T N -1.085 113.473 114.554 0.008 0.000 2.865 70 T HA 0.712 5.062 4.350 -0.000 0.000 0.302 70 T C 0.653 175.347 174.700 -0.010 0.000 1.078 70 T CA 0.174 62.278 62.100 0.006 0.000 0.942 70 T CB 1.368 70.237 68.868 0.002 0.000 1.387 70 T HN 0.525 nan 8.240 nan 0.000 0.557 71 S N -0.723 114.966 115.700 -0.019 0.000 2.745 71 S HA 0.540 5.010 4.470 -0.000 0.000 0.306 71 S C 0.862 175.427 174.600 -0.060 0.000 1.137 71 S CA -0.925 57.256 58.200 -0.031 0.000 0.900 71 S CB 0.864 64.051 63.200 -0.021 0.000 1.176 71 S HN 0.483 nan 8.310 nan 0.000 0.520 72 L N 1.106 122.290 121.223 -0.065 0.000 2.044 72 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 72 L C 2.057 178.853 176.870 -0.124 0.000 1.075 72 L CA 1.719 56.501 54.840 -0.096 0.000 0.747 72 L CB -0.982 41.031 42.059 -0.075 0.000 0.903 72 L HN 0.687 nan 8.230 nan 0.000 0.435 73 D N -0.502 119.841 120.400 -0.096 0.000 2.106 73 D HA -0.256 4.384 4.640 -0.000 0.000 0.191 73 D C 2.057 178.294 176.300 -0.105 0.000 0.997 73 D CA 1.421 55.357 54.000 -0.107 0.000 0.834 73 D CB -0.143 40.623 40.800 -0.057 0.000 0.956 73 D HN 0.361 nan 8.370 nan 0.000 0.448 74 E N 0.760 120.924 120.200 -0.059 0.000 2.048 74 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 74 E C 1.967 178.525 176.600 -0.071 0.000 1.021 74 E CA 2.105 58.485 56.400 -0.034 0.000 0.825 74 E CB -0.563 29.136 29.700 -0.003 0.000 0.756 74 E HN 0.169 nan 8.360 nan 0.000 0.454 75 Q N 0.099 119.825 119.800 -0.123 0.000 2.016 75 Q HA -0.048 4.291 4.340 -0.000 0.000 0.200 75 Q C 2.240 178.138 176.000 -0.171 0.000 0.978 75 Q CA 1.852 57.538 55.803 -0.195 0.000 0.833 75 Q CB -0.753 27.821 28.738 -0.272 0.000 0.895 75 Q HN 0.565 nan 8.270 nan 0.000 0.427 76 I N 0.249 120.678 120.570 -0.235 0.000 2.194 76 I HA -0.288 3.881 4.170 -0.000 0.000 0.246 76 I C 1.757 177.678 176.117 -0.327 0.000 1.093 76 I CA 1.934 63.015 61.300 -0.365 0.000 1.355 76 I CB -1.153 36.440 38.000 -0.680 0.000 1.046 76 I HN 0.298 nan 8.210 nan 0.000 0.413 77 A N 0.371 123.046 122.820 -0.242 0.000 1.841 77 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 77 A C 2.659 180.244 177.584 0.002 0.000 1.199 77 A CA 1.982 53.944 52.037 -0.124 0.000 0.621 77 A CB -1.755 17.200 19.000 -0.076 0.000 0.835 77 A HN 0.662 nan 8.150 nan 0.000 0.445 78 C N -1.185 118.136 119.300 0.035 0.000 2.411 78 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 78 C C 2.637 177.735 174.990 0.180 0.000 1.288 78 C CA 1.627 60.708 59.018 0.105 0.000 1.764 78 C CB -1.646 26.202 27.740 0.180 0.000 1.974 78 C HN 0.783 nan 8.230 nan 0.000 0.498 79 H N -1.310 117.835 119.070 0.125 0.000 2.293 79 H HA -0.198 4.358 4.556 -0.000 0.000 0.300 79 H C 2.010 177.431 175.328 0.156 0.000 1.082 79 H CA 2.658 58.837 56.048 0.217 0.000 1.308 79 H CB -0.967 28.895 29.762 0.167 0.000 1.375 79 H HN 0.625 nan 8.280 nan 0.000 0.495 80 Y N 0.323 120.563 120.300 -0.099 0.000 2.207 80 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 80 Y C 2.209 178.050 175.900 -0.099 0.000 1.156 80 Y CA 1.537 59.571 58.100 -0.109 0.000 1.182 80 Y CB -0.218 38.230 38.460 -0.019 0.000 0.979 80 Y HN 0.257 nan 8.280 nan 0.000 0.521 81 I N -0.204 120.339 120.570 -0.044 0.000 2.315 81 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 81 I C 1.817 177.792 176.117 -0.236 0.000 1.117 81 I CA 1.328 62.548 61.300 -0.133 0.000 1.404 81 I CB -1.189 36.749 38.000 -0.103 0.000 1.071 81 I HN 0.272 nan 8.210 nan 0.000 0.419 82 L N 0.526 121.610 121.223 -0.231 0.000 2.612 82 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 82 L C 2.297 179.040 176.870 -0.211 0.000 1.140 82 L CA 0.216 54.893 54.840 -0.273 0.000 0.896 82 L CB -0.298 41.526 42.059 -0.392 0.000 1.065 82 L HN 0.216 nan 8.230 nan 0.000 0.447 83 S N -0.822 114.716 115.700 -0.271 0.000 2.439 83 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 83 S C 1.705 176.188 174.600 -0.195 0.000 1.029 83 S CA 0.694 58.745 58.200 -0.249 0.000 0.946 83 S CB 0.304 63.274 63.200 -0.383 0.000 0.797 83 S HN 0.449 nan 8.310 nan 0.000 0.504 84 G N 1.058 109.715 108.800 -0.238 0.000 2.175 84 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.244 84 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.244 84 G C 0.486 175.279 174.900 -0.180 0.000 0.982 84 G CA 0.436 45.432 45.100 -0.174 0.000 0.641 84 G HN 0.499 nan 8.290 nan 0.000 0.527 85 D N 0.646 120.881 120.400 -0.275 0.000 2.218 85 D HA 0.179 4.819 4.640 -0.000 0.000 0.204 85 D C 1.670 177.882 176.300 -0.146 0.000 0.976 85 D CA 1.434 55.310 54.000 -0.206 0.000 0.853 85 D CB -0.003 40.655 40.800 -0.237 0.000 0.939 85 D HN 0.852 nan 8.370 nan 0.000 0.481 86 A N 0.766 123.461 122.820 -0.207 0.000 2.301 86 A HA 0.197 4.517 4.320 -0.000 0.000 0.312 86 A C 0.690 178.233 177.584 -0.068 0.000 1.182 86 A CA -0.573 51.423 52.037 -0.068 0.000 0.826 86 A CB 1.017 20.018 19.000 0.003 0.000 1.134 86 A HN -0.159 nan 8.150 nan 0.000 0.501 87 D N 0.647 121.009 120.400 -0.063 0.000 2.234 87 D HA 0.099 4.739 4.640 -0.000 0.000 0.205 87 D C 0.663 176.931 176.300 -0.054 0.000 0.962 87 D CA 1.578 55.537 54.000 -0.068 0.000 0.855 87 D CB 0.026 40.740 40.800 -0.143 0.000 0.951 87 D HN 0.653 nan 8.370 nan 0.000 0.500 88 L N -3.133 118.049 121.223 -0.070 0.000 2.801 88 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 88 L C -1.726 175.145 176.870 0.001 0.000 1.086 88 L CA -1.102 53.723 54.840 -0.025 0.000 0.920 88 L CB 1.667 43.712 42.059 -0.023 0.000 1.529 88 L HN -0.339 nan 8.230 nan 0.000 0.399 89 L N 0.810 122.043 121.223 0.016 0.000 2.301 89 L HA 0.622 4.962 4.340 -0.000 0.000 0.264 89 L C -0.931 175.963 176.870 0.041 0.000 1.016 89 L CA -0.710 54.154 54.840 0.039 0.000 0.821 89 L CB 2.373 44.448 42.059 0.026 0.000 1.346 89 L HN 0.502 nan 8.230 nan 0.000 0.429 90 I N 1.802 122.405 120.570 0.056 0.000 2.437 90 I HA 0.187 4.356 4.170 -0.000 0.000 0.279 90 I C -0.508 175.634 176.117 0.041 0.000 1.028 90 I CA -0.420 60.910 61.300 0.049 0.000 1.142 90 I CB 1.445 39.482 38.000 0.061 0.000 1.266 90 I HN 0.517 nan 8.210 nan 0.000 0.461 91 N N 5.604 124.320 118.700 0.027 0.000 2.431 91 N HA 0.133 4.872 4.740 -0.000 0.000 0.265 91 N C -0.738 174.788 175.510 0.025 0.000 1.184 91 N CA 0.023 53.086 53.050 0.021 0.000 0.943 91 N CB 0.971 39.462 38.487 0.008 0.000 1.080 91 N HN 0.232 nan 8.380 nan 0.000 0.477 92 V N 4.676 124.608 119.914 0.030 0.000 2.353 92 V HA 0.233 4.353 4.120 -0.000 0.000 0.264 92 V C -0.029 176.084 176.094 0.032 0.000 1.049 92 V CA -0.676 61.642 62.300 0.030 0.000 0.896 92 V CB 0.826 32.669 31.823 0.034 0.000 1.025 92 V HN 0.334 nan 8.190 nan 0.000 0.475 93 V N 3.791 123.723 119.914 0.030 0.000 2.398 93 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 93 V C 0.047 176.162 176.094 0.035 0.000 1.026 93 V CA -0.734 61.587 62.300 0.036 0.000 0.868 93 V CB 1.936 33.779 31.823 0.032 0.000 0.982 93 V HN 0.873 nan 8.190 nan 0.000 0.443 94 D N 3.874 124.299 120.400 0.042 0.000 2.346 94 D HA 0.301 4.940 4.640 -0.000 0.000 0.260 94 D C 1.041 177.364 176.300 0.038 0.000 1.252 94 D CA 0.417 54.440 54.000 0.039 0.000 0.895 94 D CB 1.679 42.505 40.800 0.043 0.000 1.097 94 D HN 0.628 nan 8.370 nan 0.000 0.489 95 A N 3.121 125.959 122.820 0.030 0.000 2.019 95 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 95 A C 1.982 179.583 177.584 0.030 0.000 1.164 95 A CA 1.544 53.598 52.037 0.028 0.000 0.644 95 A CB -0.490 18.523 19.000 0.022 0.000 0.805 95 A HN 0.603 nan 8.150 nan 0.000 0.449 96 S N -0.944 114.773 115.700 0.028 0.000 2.607 96 S HA 0.073 4.542 4.470 -0.000 0.000 0.224 96 S C 0.509 175.129 174.600 0.034 0.000 0.969 96 S CA 0.388 58.604 58.200 0.027 0.000 0.927 96 S CB -0.212 63.002 63.200 0.022 0.000 0.772 96 S HN 0.504 nan 8.310 nan 0.000 0.533 97 N N 0.492 119.218 118.700 0.043 0.000 2.595 97 N HA 0.280 5.020 4.740 -0.000 0.000 0.291 97 N C 0.489 176.042 175.510 0.072 0.000 1.706 97 N CA -0.074 53.010 53.050 0.057 0.000 0.867 97 N CB 0.499 39.022 38.487 0.060 0.000 1.414 97 N HN 0.227 nan 8.380 nan 0.000 0.492 98 L N 0.879 122.138 121.223 0.062 0.000 1.976 98 L HA -0.272 4.068 4.340 -0.000 0.000 0.223 98 L C 2.451 179.375 176.870 0.089 0.000 1.081 98 L CA 2.025 56.904 54.840 0.064 0.000 0.784 98 L CB -0.067 42.023 42.059 0.051 0.000 0.896 98 L HN 0.379 nan 8.230 nan 0.000 0.438 99 E N -0.430 119.829 120.200 0.098 0.000 2.085 99 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 99 E C 2.213 178.928 176.600 0.193 0.000 0.994 99 E CA 1.505 57.985 56.400 0.133 0.000 0.801 99 E CB 0.006 29.783 29.700 0.128 0.000 0.743 99 E HN 0.183 nan 8.360 nan 0.000 0.453 100 R N 0.843 121.456 120.500 0.188 0.000 2.073 100 R HA -0.041 4.298 4.340 -0.000 0.000 0.234 100 R C 1.870 178.351 176.300 0.302 0.000 1.134 100 R CA 2.194 58.455 56.100 0.269 0.000 0.952 100 R CB -0.381 30.027 30.300 0.181 0.000 0.850 100 R HN 0.287 nan 8.270 nan 0.000 0.433 101 N N -0.213 118.600 118.700 0.188 0.000 2.331 101 N HA -0.093 4.646 4.740 -0.000 0.000 0.180 101 N C 1.348 176.916 175.510 0.097 0.000 1.019 101 N CA 0.982 54.117 53.050 0.142 0.000 0.881 101 N CB 0.028 38.573 38.487 0.096 0.000 0.972 101 N HN 0.232 nan 8.380 nan 0.000 0.435 102 L N 0.009 121.290 121.223 0.096 0.000 2.552 102 L HA -0.094 4.246 4.340 -0.000 0.000 0.227 102 L C 2.031 178.906 176.870 0.009 0.000 1.146 102 L CA 0.311 55.177 54.840 0.043 0.000 0.858 102 L CB -0.300 41.783 42.059 0.040 0.000 0.969 102 L HN 0.205 nan 8.230 nan 0.000 0.451 103 Y N 0.500 120.741 120.300 -0.098 0.000 2.163 103 Y HA -0.302 4.248 4.550 -0.000 0.000 0.288 103 Y C 2.343 178.108 175.900 -0.224 0.000 1.136 103 Y CA 1.695 59.665 58.100 -0.216 0.000 1.147 103 Y CB 0.044 38.301 38.460 -0.337 0.000 0.987 103 Y HN 0.101 nan 8.280 nan 0.000 0.509 104 L N -0.196 120.970 121.223 -0.096 0.000 2.042 104 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 104 L C 2.181 178.988 176.870 -0.105 0.000 1.076 104 L CA 2.615 57.393 54.840 -0.104 0.000 0.749 104 L CB -1.244 40.778 42.059 -0.062 0.000 0.893 104 L HN 0.270 nan 8.230 nan 0.000 0.432 105 T N 0.174 114.682 114.554 -0.077 0.000 2.635 105 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 105 T C 1.988 176.629 174.700 -0.098 0.000 1.040 105 T CA 2.064 64.124 62.100 -0.067 0.000 1.156 105 T CB -0.509 68.337 68.868 -0.037 0.000 0.863 105 T HN 0.329 nan 8.240 nan 0.000 0.430 106 L N 0.703 121.844 121.223 -0.137 0.000 2.042 106 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 106 L C 3.003 179.799 176.870 -0.122 0.000 1.076 106 L CA 1.538 56.293 54.840 -0.141 0.000 0.749 106 L CB -0.649 41.286 42.059 -0.206 0.000 0.893 106 L HN 0.389 nan 8.230 nan 0.000 0.432 107 Q N -0.164 119.544 119.800 -0.153 0.000 2.061 107 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 107 Q C 2.370 178.259 176.000 -0.185 0.000 0.984 107 Q CA 1.460 57.235 55.803 -0.046 0.000 0.846 107 Q CB -0.241 28.504 28.738 0.011 0.000 0.902 107 Q HN 0.517 nan 8.270 nan 0.000 0.421 108 L N 0.291 121.405 121.223 -0.183 0.000 2.079 108 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 108 L C 2.273 179.026 176.870 -0.194 0.000 1.081 108 L CA 0.970 55.681 54.840 -0.214 0.000 0.752 108 L CB -0.384 41.595 42.059 -0.133 0.000 0.896 108 L HN 0.259 nan 8.230 nan 0.000 0.433 109 L N -0.902 120.243 121.223 -0.130 0.000 2.217 109 L HA -0.126 4.213 4.340 -0.000 0.000 0.211 109 L C 2.416 179.237 176.870 -0.082 0.000 1.107 109 L CA 0.857 55.643 54.840 -0.091 0.000 0.783 109 L CB -0.395 41.629 42.059 -0.058 0.000 0.919 109 L HN 0.261 nan 8.230 nan 0.000 0.442 110 E N -0.012 120.143 120.200 -0.076 0.000 2.208 110 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 110 E C 2.149 178.680 176.600 -0.114 0.000 0.988 110 E CA 0.614 57.015 56.400 0.002 0.000 0.828 110 E CB 0.109 29.936 29.700 0.212 0.000 0.763 110 E HN 0.329 nan 8.360 nan 0.000 0.478 111 L N -0.251 120.749 121.223 -0.371 0.000 2.141 111 L HA -0.040 4.299 4.340 -0.000 0.000 0.209 111 L C 1.599 178.343 176.870 -0.210 0.000 1.094 111 L CA 1.724 56.314 54.840 -0.416 0.000 0.763 111 L CB -1.247 40.444 42.059 -0.613 0.000 0.908 111 L HN 0.339 nan 8.230 nan 0.000 0.437 112 G N 0.486 109.191 108.800 -0.158 0.000 2.171 112 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.238 112 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.238 112 G C 0.152 174.996 174.900 -0.093 0.000 1.039 112 G CA 0.051 45.094 45.100 -0.096 0.000 0.759 112 G HN 0.324 nan 8.290 nan 0.000 0.501 113 I N 1.376 121.875 120.570 -0.117 0.000 2.395 113 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 113 I C -1.755 174.331 176.117 -0.053 0.000 1.023 113 I CA -2.406 58.837 61.300 -0.095 0.000 1.350 113 I CB 1.160 39.084 38.000 -0.126 0.000 1.409 113 I HN -0.115 nan 8.210 nan 0.000 0.507 114 P HA 0.101 nan 4.420 nan 0.000 0.271 114 P C -0.908 176.402 177.300 0.018 0.000 1.226 114 P CA -0.341 62.767 63.100 0.015 0.000 0.765 114 P CB 0.384 32.126 31.700 0.070 0.000 0.835 115 C N 3.011 122.318 119.300 0.013 0.000 3.173 115 C HA 0.730 5.189 4.460 -0.000 0.000 0.310 115 C C -0.901 174.102 174.990 0.021 0.000 1.306 115 C CA -1.080 57.947 59.018 0.015 0.000 1.426 115 C CB 0.443 28.181 27.740 -0.003 0.000 1.800 115 C HN 0.441 nan 8.230 nan 0.000 0.470 116 I N 1.869 122.455 120.570 0.027 0.000 2.493 116 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 116 I C -0.242 175.887 176.117 0.021 0.000 0.998 116 I CA -0.763 60.553 61.300 0.027 0.000 1.137 116 I CB 1.926 39.949 38.000 0.037 0.000 1.310 116 I HN 0.572 nan 8.210 nan 0.000 0.445 117 V N 4.853 124.776 119.914 0.016 0.000 2.432 117 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 117 V C 0.482 176.587 176.094 0.018 0.000 1.043 117 V CA -0.516 61.793 62.300 0.015 0.000 0.925 117 V CB 1.322 33.151 31.823 0.011 0.000 0.985 117 V HN 0.837 nan 8.190 nan 0.000 0.466 118 A N 5.919 128.750 122.820 0.019 0.000 2.444 118 A HA 0.580 4.899 4.320 -0.000 0.000 0.332 118 A C -0.493 177.101 177.584 0.017 0.000 1.430 118 A CA -0.407 51.640 52.037 0.016 0.000 0.975 118 A CB -0.040 18.969 19.000 0.016 0.000 1.147 118 A HN 0.768 nan 8.150 nan 0.000 0.524 119 L N 2.961 124.194 121.223 0.016 0.000 2.433 119 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 119 L C -0.012 176.868 176.870 0.016 0.000 1.120 119 L CA 0.243 55.093 54.840 0.017 0.000 0.879 119 L CB -0.322 41.746 42.059 0.016 0.000 1.232 119 L HN 0.710 nan 8.230 nan 0.000 0.454 120 N N 4.190 122.901 118.700 0.018 0.000 2.430 120 N HA 0.583 5.323 4.740 -0.000 0.000 0.298 120 N C -0.160 175.361 175.510 0.018 0.000 1.130 120 N CA -0.317 52.743 53.050 0.016 0.000 0.894 120 N CB 1.069 39.567 38.487 0.018 0.000 1.209 120 N HN 0.550 nan 8.380 nan 0.000 0.503 121 M N 1.077 120.686 119.600 0.015 0.000 2.705 121 M HA -0.227 4.253 4.480 -0.000 0.000 0.213 121 M C -0.226 176.083 176.300 0.014 0.000 0.480 121 M CA 0.131 55.440 55.300 0.015 0.000 0.656 121 M CB -1.849 30.761 32.600 0.017 0.000 2.443 121 M HN 0.393 nan 8.290 nan 0.000 0.703 122 L N 1.186 122.417 121.223 0.013 0.000 2.201 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 122 L C 2.522 179.399 176.870 0.011 0.000 1.105 122 L CA 2.303 57.150 54.840 0.012 0.000 0.775 122 L CB -0.483 41.582 42.059 0.011 0.000 0.913 122 L HN 0.575 nan 8.230 nan 0.000 0.440 123 D N -0.012 120.393 120.400 0.009 0.000 2.178 123 D HA -0.221 4.418 4.640 -0.000 0.000 0.201 123 D C 2.026 178.331 176.300 0.009 0.000 0.980 123 D CA 1.419 55.424 54.000 0.008 0.000 0.842 123 D CB -0.278 40.526 40.800 0.007 0.000 0.948 123 D HN 0.406 nan 8.370 nan 0.000 0.472 124 I N 0.884 121.461 120.570 0.010 0.000 2.333 124 I HA -0.106 4.064 4.170 -0.000 0.000 0.246 124 I C 2.758 178.882 176.117 0.012 0.000 1.106 124 I CA 0.830 62.137 61.300 0.011 0.000 1.411 124 I CB -0.322 37.686 38.000 0.013 0.000 1.082 124 I HN 0.009 nan 8.210 nan 0.000 0.420 125 A N 0.599 123.427 122.820 0.014 0.000 1.908 125 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 125 A C 2.303 179.894 177.584 0.012 0.000 1.181 125 A CA 2.050 54.096 52.037 0.014 0.000 0.627 125 A CB -0.652 18.358 19.000 0.016 0.000 0.818 125 A HN 0.500 nan 8.150 nan 0.000 0.445 126 E N -0.469 119.737 120.200 0.010 0.000 2.031 126 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 126 E C 1.965 178.569 176.600 0.008 0.000 0.994 126 E CA 1.214 57.620 56.400 0.009 0.000 0.800 126 E CB -0.093 29.611 29.700 0.008 0.000 0.752 126 E HN 0.314 nan 8.360 nan 0.000 0.447 127 K N 0.402 120.806 120.400 0.008 0.000 2.103 127 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 127 K C 2.019 178.624 176.600 0.007 0.000 1.048 127 K CA 1.150 57.441 56.287 0.007 0.000 0.930 127 K CB -0.154 32.350 32.500 0.007 0.000 0.716 127 K HN 0.120 nan 8.250 nan 0.000 0.444 128 Q N 0.818 120.623 119.800 0.009 0.000 2.482 128 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 128 Q C -0.527 175.479 176.000 0.009 0.000 0.961 128 Q CA 0.005 55.814 55.803 0.009 0.000 0.945 128 Q CB -0.203 28.542 28.738 0.011 0.000 1.012 128 Q HN 0.181 nan 8.270 nan 0.000 0.515 129 N N 0.482 119.187 118.700 0.009 0.000 2.641 129 N HA -0.202 4.538 4.740 -0.000 0.000 0.267 129 N C -1.585 173.931 175.510 0.010 0.000 1.087 129 N CA 0.787 53.842 53.050 0.008 0.000 0.731 129 N CB -1.053 37.438 38.487 0.007 0.000 0.886 129 N HN 0.321 nan 8.380 nan 0.000 0.547 130 I N 1.377 121.954 120.570 0.011 0.000 2.656 130 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 130 I C 0.244 176.368 176.117 0.013 0.000 1.144 130 I CA -0.866 60.442 61.300 0.013 0.000 1.038 130 I CB 2.134 40.144 38.000 0.016 0.000 1.244 130 I HN 0.168 nan 8.210 nan 0.000 0.420 131 R N 4.899 125.406 120.500 0.012 0.000 2.670 131 R HA 0.826 5.166 4.340 -0.000 0.000 0.289 131 R C -1.724 174.584 176.300 0.013 0.000 0.965 131 R CA -0.835 55.272 56.100 0.012 0.000 0.899 131 R CB 2.194 32.499 30.300 0.010 0.000 1.173 131 R HN 0.392 nan 8.270 nan 0.000 0.456 132 I N 2.023 122.601 120.570 0.013 0.000 2.339 132 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 132 I C 0.179 176.303 176.117 0.011 0.000 0.994 132 I CA -0.456 60.852 61.300 0.014 0.000 1.191 132 I CB 1.886 39.895 38.000 0.016 0.000 1.343 132 I HN 0.534 nan 8.210 nan 0.000 0.458 133 E N 6.969 127.175 120.200 0.010 0.000 1.800 133 E HA 0.053 4.402 4.350 -0.000 0.000 0.262 133 E C 1.367 177.972 176.600 0.008 0.000 1.219 133 E CA 0.193 56.598 56.400 0.008 0.000 1.051 133 E CB 0.219 29.923 29.700 0.007 0.000 1.074 133 E HN 0.613 nan 8.360 nan 0.000 0.433 134 I N 1.008 121.583 120.570 0.009 0.000 2.151 134 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 134 I C 1.757 177.879 176.117 0.007 0.000 1.080 134 I CA 1.427 62.732 61.300 0.009 0.000 1.339 134 I CB 0.020 38.025 38.000 0.009 0.000 1.039 134 I HN 0.267 nan 8.210 nan 0.000 0.409 135 D N 0.111 120.514 120.400 0.006 0.000 2.277 135 D HA -0.010 4.629 4.640 -0.000 0.000 0.208 135 D C 2.025 178.327 176.300 0.003 0.000 0.962 135 D CA 0.911 54.914 54.000 0.005 0.000 0.865 135 D CB 0.192 40.995 40.800 0.004 0.000 0.939 135 D HN 0.311 nan 8.370 nan 0.000 0.510 136 A N 0.213 123.035 122.820 0.004 0.000 1.855 136 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 136 A C 2.212 179.798 177.584 0.002 0.000 1.191 136 A CA 0.724 52.763 52.037 0.002 0.000 0.613 136 A CB -0.929 18.073 19.000 0.003 0.000 0.829 136 A HN 0.323 nan 8.150 nan 0.000 0.442 137 L N -0.327 120.899 121.223 0.004 0.000 2.043 137 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 137 L C 2.859 179.730 176.870 0.002 0.000 1.075 137 L CA 1.954 56.796 54.840 0.004 0.000 0.752 137 L CB -0.290 41.774 42.059 0.008 0.000 0.891 137 L HN 0.506 nan 8.230 nan 0.000 0.432 138 S N -0.849 114.853 115.700 0.003 0.000 2.365 138 S HA -0.256 4.213 4.470 -0.000 0.000 0.225 138 S C 2.035 176.634 174.600 -0.001 0.000 1.039 138 S CA 1.486 59.687 58.200 0.002 0.000 1.033 138 S CB -0.213 62.989 63.200 0.004 0.000 0.887 138 S HN 0.599 nan 8.310 nan 0.000 0.447 139 A N 2.229 125.048 122.820 -0.002 0.000 1.877 139 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 139 A C 2.227 179.808 177.584 -0.006 0.000 1.186 139 A CA 1.322 53.357 52.037 -0.004 0.000 0.620 139 A CB -0.594 18.404 19.000 -0.004 0.000 0.822 139 A HN 0.476 nan 8.150 nan 0.000 0.443 140 R N 0.044 120.541 120.500 -0.006 0.000 2.073 140 R HA -0.027 4.312 4.340 -0.000 0.000 0.234 140 R C 2.030 178.323 176.300 -0.012 0.000 1.134 140 R CA 1.338 57.432 56.100 -0.009 0.000 0.952 140 R CB -1.299 28.997 30.300 -0.008 0.000 0.850 140 R HN 0.601 nan 8.270 nan 0.000 0.433 141 L N -0.496 120.720 121.223 -0.011 0.000 2.156 141 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 141 L C 1.114 177.976 176.870 -0.013 0.000 1.095 141 L CA 0.943 55.775 54.840 -0.014 0.000 0.770 141 L CB -0.576 41.475 42.059 -0.013 0.000 0.914 141 L HN 0.446 nan 8.230 nan 0.000 0.439 142 G N 0.583 109.377 108.800 -0.009 0.000 2.212 142 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.255 142 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.255 142 G C -0.008 174.887 174.900 -0.008 0.000 1.062 142 G CA 0.088 45.183 45.100 -0.009 0.000 0.815 142 G HN 0.554 nan 8.290 nan 0.000 0.497 143 C N -3.399 115.899 119.300 -0.005 0.000 3.321 143 C HA 0.900 5.360 4.460 -0.000 0.000 0.329 143 C C -2.638 172.355 174.990 0.005 0.000 1.394 143 C CA -1.780 57.237 59.018 -0.001 0.000 1.291 143 C CB 1.332 29.070 27.740 -0.003 0.000 1.606 143 C HN 0.221 nan 8.230 nan 0.000 0.463 144 P HA 0.393 nan 4.420 nan 0.000 0.269 144 P C -0.927 176.381 177.300 0.013 0.000 1.209 144 P CA 0.010 63.119 63.100 0.015 0.000 0.776 144 P CB 0.520 32.234 31.700 0.024 0.000 0.876 145 V N 4.532 124.453 119.914 0.013 0.000 2.483 145 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 145 V C -0.282 175.821 176.094 0.014 0.000 1.027 145 V CA -0.449 61.858 62.300 0.013 0.000 0.855 145 V CB 1.720 33.549 31.823 0.010 0.000 0.995 145 V HN 0.359 nan 8.190 nan 0.000 0.424 146 I N 6.936 127.515 120.570 0.015 0.000 2.410 146 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 146 I C -2.424 173.700 176.117 0.012 0.000 1.009 146 I CA -2.644 58.664 61.300 0.014 0.000 1.111 146 I CB 2.189 40.199 38.000 0.016 0.000 1.262 146 I HN 0.379 nan 8.210 nan 0.000 0.443 147 P HA 0.356 nan 4.420 nan 0.000 0.271 147 P C -0.887 176.417 177.300 0.006 0.000 1.216 147 P CA -0.265 62.840 63.100 0.009 0.000 0.771 147 P CB 1.435 33.140 31.700 0.009 0.000 0.864 148 L N 3.259 124.485 121.223 0.006 0.000 2.445 148 L HA 0.390 4.730 4.340 -0.000 0.000 0.262 148 L C -0.627 176.245 176.870 0.003 0.000 0.974 148 L CA -0.725 54.116 54.840 0.002 0.000 0.822 148 L CB 2.655 44.715 42.059 0.001 0.000 1.339 148 L HN 0.052 nan 8.230 nan 0.000 0.409 149 V N 2.074 121.988 119.914 0.000 0.000 2.289 149 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 149 V C 0.795 176.887 176.094 -0.002 0.000 1.026 149 V CA -0.165 62.136 62.300 0.001 0.000 0.807 149 V CB 0.943 32.767 31.823 0.002 0.000 1.044 149 V HN 0.916 nan 8.190 nan 0.000 0.443 150 S N 2.586 118.285 115.700 -0.001 0.000 2.383 150 S HA -0.199 4.270 4.470 -0.000 0.000 0.229 150 S C 2.213 176.810 174.600 -0.005 0.000 1.030 150 S CA 2.152 60.349 58.200 -0.005 0.000 1.002 150 S CB -0.117 63.085 63.200 0.003 0.000 0.829 150 S HN 0.974 nan 8.310 nan 0.000 0.467 151 T N 0.259 114.813 114.554 0.001 0.000 2.915 151 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 151 T C 1.601 176.300 174.700 -0.003 0.000 1.071 151 T CA 0.689 62.790 62.100 0.001 0.000 1.132 151 T CB -0.112 68.759 68.868 0.004 0.000 0.878 151 T HN 0.174 nan 8.240 nan 0.000 0.479 152 R N 0.652 121.150 120.500 -0.004 0.000 2.308 152 R HA 0.326 4.665 4.340 -0.000 0.000 0.202 152 R C 1.848 178.142 176.300 -0.010 0.000 0.898 152 R CA 0.618 56.715 56.100 -0.005 0.000 1.046 152 R CB -0.088 30.210 30.300 -0.003 0.000 1.026 152 R HN 0.601 nan 8.270 nan 0.000 0.512 153 G N 2.203 110.994 108.800 -0.014 0.000 2.160 153 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 153 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 153 G C -0.187 174.702 174.900 -0.017 0.000 1.008 153 G CA 0.124 45.211 45.100 -0.022 0.000 0.724 153 G HN 0.155 nan 8.290 nan 0.000 0.514 154 R N -0.004 120.489 120.500 -0.011 0.000 2.316 154 R HA 0.516 4.856 4.340 -0.000 0.000 0.314 154 R C 1.448 177.744 176.300 -0.008 0.000 1.069 154 R CA 0.726 56.822 56.100 -0.007 0.000 0.959 154 R CB 0.746 31.044 30.300 -0.003 0.000 0.987 154 R HN 1.453 nan 8.270 nan 0.000 0.446 155 G N 3.611 112.408 108.800 -0.006 0.000 2.221 155 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 155 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 155 G C 0.713 175.607 174.900 -0.010 0.000 1.041 155 G CA 0.097 45.196 45.100 -0.003 0.000 0.807 155 G HN 0.534 nan 8.290 nan 0.000 0.502 156 I N 0.035 120.593 120.570 -0.021 0.000 2.333 156 I HA -0.020 4.150 4.170 -0.000 0.000 0.246 156 I C 2.396 178.500 176.117 -0.022 0.000 1.106 156 I CA 1.420 62.696 61.300 -0.040 0.000 1.411 156 I CB -0.530 37.433 38.000 -0.061 0.000 1.082 156 I HN 0.196 nan 8.210 nan 0.000 0.420 157 E N 1.050 121.246 120.200 -0.007 0.000 2.150 157 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 157 E C 2.256 178.868 176.600 0.021 0.000 0.985 157 E CA 1.181 57.588 56.400 0.011 0.000 0.814 157 E CB -0.107 29.599 29.700 0.011 0.000 0.752 157 E HN 0.417 nan 8.360 nan 0.000 0.466 158 A N 0.891 123.720 122.820 0.014 0.000 1.968 158 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 158 A C 2.199 179.798 177.584 0.025 0.000 1.169 158 A CA 0.848 52.897 52.037 0.019 0.000 0.638 158 A CB -0.393 18.615 19.000 0.014 0.000 0.812 158 A HN 0.224 nan 8.150 nan 0.000 0.446 159 L N -0.086 121.148 121.223 0.018 0.000 2.005 159 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 159 L C 2.195 179.096 176.870 0.052 0.000 1.072 159 L CA 2.160 57.014 54.840 0.023 0.000 0.744 159 L CB -0.558 41.498 42.059 -0.004 0.000 0.895 159 L HN 0.306 nan 8.230 nan 0.000 0.433 160 K N -0.835 119.602 120.400 0.062 0.000 2.113 160 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 160 K C 2.010 178.675 176.600 0.108 0.000 1.047 160 K CA 1.726 58.085 56.287 0.120 0.000 0.928 160 K CB -0.538 32.038 32.500 0.126 0.000 0.716 160 K HN 0.250 nan 8.250 nan 0.000 0.446 161 L N 1.043 122.313 121.223 0.078 0.000 2.017 161 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 161 L C 2.144 179.062 176.870 0.080 0.000 1.073 161 L CA 1.975 56.859 54.840 0.074 0.000 0.745 161 L CB -0.812 41.278 42.059 0.052 0.000 0.894 161 L HN 0.125 nan 8.230 nan 0.000 0.432 162 A N -0.550 122.312 122.820 0.069 0.000 2.019 162 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 162 A C 2.267 179.905 177.584 0.090 0.000 1.164 162 A CA 1.849 53.928 52.037 0.069 0.000 0.644 162 A CB -0.824 18.208 19.000 0.053 0.000 0.805 162 A HN 0.555 nan 8.150 nan 0.000 0.449 163 I N -0.224 120.400 120.570 0.090 0.000 2.202 163 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 163 I C 1.576 177.743 176.117 0.084 0.000 1.091 163 I CA 1.381 62.718 61.300 0.062 0.000 1.368 163 I CB -0.399 37.638 38.000 0.062 0.000 1.058 163 I HN 0.188 nan 8.210 nan 0.000 0.410 164 D N 0.869 121.360 120.400 0.152 0.000 2.264 164 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 164 D C 1.519 177.971 176.300 0.254 0.000 0.966 164 D CA 0.973 55.137 54.000 0.272 0.000 0.864 164 D CB -0.124 40.823 40.800 0.245 0.000 0.933 164 D HN 0.309 nan 8.370 nan 0.000 0.499 165 R N 0.600 121.201 120.500 0.168 0.000 2.586 165 R HA 0.088 4.428 4.340 -0.000 0.000 0.306 165 R C -0.292 176.056 176.300 0.081 0.000 1.079 165 R CA -0.507 55.652 56.100 0.098 0.000 1.083 165 R CB -0.160 30.176 30.300 0.061 0.000 1.306 165 R HN 0.195 nan 8.270 nan 0.000 0.567 166 Y N 1.435 121.721 120.300 -0.023 0.000 2.632 166 Y HA 0.111 4.661 4.550 -0.001 0.000 0.329 166 Y C -0.211 175.674 175.900 -0.025 0.000 1.174 166 Y CA -1.060 57.017 58.100 -0.038 0.000 1.469 166 Y CB 0.299 38.712 38.460 -0.079 0.000 1.242 166 Y HN -0.029 nan 8.280 nan 0.000 0.540 167 K N 2.716 123.060 120.400 -0.093 0.000 2.527 167 K HA 0.841 5.161 4.320 -0.000 0.000 0.260 167 K C -1.239 175.322 176.600 -0.064 0.000 0.937 167 K CA -0.871 55.327 56.287 -0.150 0.000 0.826 167 K CB 1.650 34.086 32.500 -0.107 0.000 1.359 167 K HN 0.850 nan 8.250 nan 0.000 0.434 168 A N 2.428 125.206 122.820 -0.071 0.000 2.587 168 A HA 0.027 4.346 4.320 -0.000 0.000 0.235 168 A C -0.200 177.367 177.584 -0.027 0.000 1.044 168 A CA -0.089 51.925 52.037 -0.039 0.000 0.754 168 A CB -0.444 18.531 19.000 -0.042 0.000 0.968 168 A HN 0.708 nan 8.150 nan 0.000 0.509 169 N N 2.072 120.760 118.700 -0.019 0.000 2.454 169 N HA 0.053 4.793 4.740 -0.000 0.000 0.254 169 N C -0.035 175.465 175.510 -0.017 0.000 1.228 169 N CA 0.238 53.279 53.050 -0.017 0.000 0.900 169 N CB 0.379 38.854 38.487 -0.019 0.000 1.089 169 N HN 0.673 nan 8.380 nan 0.000 0.449 170 E N 0.863 121.055 120.200 -0.014 0.000 2.415 170 E HA -0.104 4.246 4.350 -0.000 0.000 0.260 170 E C 0.110 176.704 176.600 -0.010 0.000 1.016 170 E CA 0.186 56.578 56.400 -0.012 0.000 0.924 170 E CB 0.288 29.982 29.700 -0.010 0.000 0.961 170 E HN 0.389 nan 8.360 nan 0.000 0.459 171 N N 3.644 122.339 118.700 -0.008 0.000 3.127 171 N HA -0.009 4.731 4.740 -0.000 0.000 0.317 171 N C -0.500 175.011 175.510 0.001 0.000 1.242 171 N CA -0.260 52.788 53.050 -0.003 0.000 1.203 171 N CB 0.289 38.774 38.487 -0.002 0.000 1.462 171 N HN 0.166 nan 8.380 nan 0.000 0.546 172 V N 1.514 121.428 119.914 -0.001 0.000 2.953 172 V HA 0.098 4.218 4.120 -0.000 0.000 0.304 172 V C 0.255 176.353 176.094 0.008 0.000 1.073 172 V CA -0.571 61.729 62.300 0.001 0.000 1.064 172 V CB 1.558 33.378 31.823 -0.005 0.000 1.047 172 V HN 0.475 nan 8.190 nan 0.000 0.478 173 E N 4.655 124.862 120.200 0.010 0.000 2.316 173 E HA 0.218 4.568 4.350 -0.000 0.000 0.275 173 E C -0.379 176.224 176.600 0.005 0.000 1.029 173 E CA -0.406 56.007 56.400 0.021 0.000 0.871 173 E CB 0.869 30.586 29.700 0.030 0.000 1.022 173 E HN 0.572 nan 8.360 nan 0.000 0.418 174 L N 3.891 125.117 121.223 0.005 0.000 2.838 174 L HA 0.299 4.638 4.340 -0.000 0.000 0.184 174 L C 0.410 177.248 176.870 -0.054 0.000 1.336 174 L CA -0.121 54.705 54.840 -0.023 0.000 2.330 174 L CB -0.942 41.103 42.059 -0.023 0.000 2.220 174 L HN 0.452 nan 8.230 nan 0.000 1.026 175 V N 0.237 120.079 119.914 -0.119 0.000 2.963 175 V HA -0.025 4.095 4.120 -0.000 0.000 0.306 175 V C -0.229 175.700 176.094 -0.276 0.000 1.077 175 V CA -0.104 62.019 62.300 -0.295 0.000 1.124 175 V CB 0.382 31.841 31.823 -0.607 0.000 0.987 175 V HN 0.483 nan 8.190 nan 0.000 0.487 176 H N 2.986 121.826 119.070 -0.382 0.000 2.632 176 H HA 0.442 4.998 4.556 -0.000 0.000 0.258 176 H C -0.840 174.369 175.328 -0.199 0.000 1.278 176 H CA -0.533 55.388 56.048 -0.213 0.000 1.352 176 H CB -0.161 29.541 29.762 -0.100 0.000 1.418 176 H HN 0.551 nan 8.280 nan 0.000 0.513 177 Y N 1.792 121.990 120.300 -0.171 0.000 2.336 177 Y HA 0.363 4.913 4.550 -0.000 0.000 0.331 177 Y C 1.109 176.870 175.900 -0.232 0.000 1.211 177 Y CA -0.311 57.706 58.100 -0.138 0.000 1.346 177 Y CB 0.733 39.140 38.460 -0.088 0.000 1.271 177 Y HN 0.640 nan 8.280 nan 0.000 0.538 178 A N 2.140 124.973 122.820 0.020 0.000 2.498 178 A HA -0.004 4.316 4.320 -0.000 0.000 0.239 178 A C 1.401 178.949 177.584 -0.060 0.000 1.068 178 A CA -0.484 51.519 52.037 -0.057 0.000 0.766 178 A CB 0.377 19.335 19.000 -0.070 0.000 1.003 178 A HN 0.914 nan 8.150 nan 0.000 0.497 179 Q N 1.945 121.702 119.800 -0.072 0.000 2.096 179 Q HA -0.142 4.197 4.340 -0.000 0.000 0.208 179 Q C -0.939 175.033 176.000 -0.047 0.000 0.993 179 Q CA 3.054 58.823 55.803 -0.056 0.000 0.862 179 Q CB -1.208 27.507 28.738 -0.038 0.000 0.915 179 Q HN 0.662 nan 8.270 nan 0.000 0.416 180 P HA -0.134 nan 4.420 nan 0.000 0.215 180 P C 1.000 178.267 177.300 -0.055 0.000 1.153 180 P CA 1.173 64.243 63.100 -0.050 0.000 0.853 180 P CB -0.145 31.521 31.700 -0.056 0.000 0.788 181 L N -1.586 119.602 121.223 -0.059 0.000 2.079 181 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 181 L C 2.460 179.267 176.870 -0.105 0.000 1.081 181 L CA 1.327 56.120 54.840 -0.078 0.000 0.752 181 L CB -0.962 41.060 42.059 -0.062 0.000 0.896 181 L HN -0.024 nan 8.230 nan 0.000 0.433 182 L N -0.615 120.562 121.223 -0.076 0.000 2.072 182 L HA -0.153 4.186 4.340 -0.000 0.000 0.205 182 L C 2.428 179.261 176.870 -0.061 0.000 1.079 182 L CA 0.815 55.612 54.840 -0.072 0.000 0.752 182 L CB -0.691 41.349 42.059 -0.030 0.000 0.906 182 L HN 0.337 nan 8.230 nan 0.000 0.436 183 N N 0.152 118.822 118.700 -0.050 0.000 2.036 183 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 183 N C 1.745 177.224 175.510 -0.052 0.000 1.037 183 N CA 1.401 54.425 53.050 -0.044 0.000 0.855 183 N CB -0.285 38.180 38.487 -0.037 0.000 1.033 183 N HN 0.348 nan 8.380 nan 0.000 0.423 184 E N 1.081 121.247 120.200 -0.058 0.000 2.072 184 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 184 E C 2.037 178.593 176.600 -0.074 0.000 0.985 184 E CA 0.781 57.145 56.400 -0.060 0.000 0.801 184 E CB -0.433 29.233 29.700 -0.056 0.000 0.750 184 E HN 0.326 nan 8.360 nan 0.000 0.452 185 A N 1.950 124.712 122.820 -0.096 0.000 1.873 185 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 185 A C 2.088 179.624 177.584 -0.080 0.000 1.193 185 A CA 2.246 54.216 52.037 -0.112 0.000 0.629 185 A CB -0.810 18.095 19.000 -0.160 0.000 0.826 185 A HN 0.233 nan 8.150 nan 0.000 0.447 186 D N -0.861 119.499 120.400 -0.066 0.000 2.123 186 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 186 D C 2.208 178.475 176.300 -0.054 0.000 0.992 186 D CA 1.669 55.639 54.000 -0.049 0.000 0.833 186 D CB -0.190 40.587 40.800 -0.038 0.000 0.954 186 D HN 0.347 nan 8.370 nan 0.000 0.455 187 S N -1.126 114.537 115.700 -0.062 0.000 2.370 187 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 187 S C 2.136 176.676 174.600 -0.100 0.000 1.033 187 S CA 1.074 59.228 58.200 -0.076 0.000 1.011 187 S CB -0.388 62.770 63.200 -0.070 0.000 0.852 187 S HN 0.339 nan 8.310 nan 0.000 0.457 188 L N 1.104 122.277 121.223 -0.084 0.000 2.056 188 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 188 L C 2.982 179.814 176.870 -0.063 0.000 1.078 188 L CA 1.104 55.896 54.840 -0.079 0.000 0.749 188 L CB -0.759 41.271 42.059 -0.048 0.000 0.901 188 L HN 0.411 nan 8.230 nan 0.000 0.433 189 A N 0.297 123.087 122.820 -0.049 0.000 1.958 189 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 189 A C 2.298 179.862 177.584 -0.033 0.000 1.178 189 A CA 2.089 54.109 52.037 -0.030 0.000 0.642 189 A CB -0.467 18.519 19.000 -0.023 0.000 0.816 189 A HN 0.381 nan 8.150 nan 0.000 0.453 190 K N -0.605 119.764 120.400 -0.052 0.000 2.057 190 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 190 K C 1.509 178.077 176.600 -0.053 0.000 1.049 190 K CA 1.661 57.916 56.287 -0.052 0.000 0.931 190 K CB -0.378 32.081 32.500 -0.068 0.000 0.714 190 K HN 0.584 nan 8.250 nan 0.000 0.440 191 V N -0.944 118.923 119.914 -0.078 0.000 3.499 191 V HA 0.218 4.337 4.120 -0.000 0.000 0.308 191 V C 0.384 176.471 176.094 -0.012 0.000 1.319 191 V CA -0.170 62.093 62.300 -0.061 0.000 1.194 191 V CB -0.791 30.953 31.823 -0.132 0.000 1.072 191 V HN 0.089 nan 8.190 nan 0.000 0.426 192 M N 1.090 120.687 119.600 -0.005 0.000 2.371 192 M HA 0.505 4.984 4.480 -0.000 0.000 0.301 192 M C -2.162 174.148 176.300 0.018 0.000 1.173 192 M CA -1.740 53.570 55.300 0.017 0.000 1.020 192 M CB 0.407 33.021 32.600 0.024 0.000 1.490 192 M HN -0.047 nan 8.290 nan 0.000 0.485 193 P HA -0.040 nan 4.420 nan 0.000 0.261 193 P C -0.053 177.259 177.300 0.019 0.000 1.173 193 P CA 0.322 63.437 63.100 0.025 0.000 0.760 193 P CB 0.354 32.075 31.700 0.035 0.000 0.783 194 S N 1.398 117.105 115.700 0.013 0.000 2.481 194 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 194 S C 1.307 175.912 174.600 0.008 0.000 0.996 194 S CA 0.899 59.104 58.200 0.008 0.000 0.942 194 S CB -0.557 62.645 63.200 0.004 0.000 0.768 194 S HN 0.571 nan 8.310 nan 0.000 0.520 195 D N 1.999 122.406 120.400 0.012 0.000 2.183 195 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 195 D C 0.719 177.025 176.300 0.009 0.000 0.969 195 D CA 0.208 54.214 54.000 0.010 0.000 0.842 195 D CB -0.586 40.222 40.800 0.014 0.000 0.957 195 D HN 0.416 nan 8.370 nan 0.000 0.484 196 I N 2.133 122.713 120.570 0.016 0.000 2.618 196 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 196 I C -1.998 174.119 176.117 0.001 0.000 1.146 196 I CA -1.762 59.545 61.300 0.012 0.000 1.425 196 I CB 0.471 38.488 38.000 0.029 0.000 1.383 196 I HN -0.222 nan 8.210 nan 0.000 0.562 197 P HA -0.067 nan 4.420 nan 0.000 0.266 197 P C 0.521 177.817 177.300 -0.006 0.000 1.195 197 P CA -0.272 62.819 63.100 -0.015 0.000 0.768 197 P CB 0.572 32.253 31.700 -0.032 0.000 0.838 198 L N 5.016 126.237 121.223 -0.003 0.000 1.978 198 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 198 L C 2.160 179.037 176.870 0.012 0.000 1.075 198 L CA 2.137 56.979 54.840 0.003 0.000 0.767 198 L CB -1.219 40.840 42.059 0.000 0.000 0.890 198 L HN 0.320 nan 8.230 nan 0.000 0.434 199 K N -1.099 119.306 120.400 0.007 0.000 2.127 199 K HA -0.262 4.057 4.320 -0.000 0.000 0.208 199 K C 2.108 178.734 176.600 0.044 0.000 1.047 199 K CA 2.224 58.521 56.287 0.018 0.000 0.927 199 K CB -0.147 32.350 32.500 -0.006 0.000 0.716 199 K HN 0.625 nan 8.250 nan 0.000 0.450 200 Q N -0.617 119.194 119.800 0.018 0.000 2.172 200 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 200 Q C 2.030 178.106 176.000 0.126 0.000 0.964 200 Q CA 0.926 56.755 55.803 0.043 0.000 0.855 200 Q CB 0.080 28.791 28.738 -0.045 0.000 0.918 200 Q HN 0.298 nan 8.270 nan 0.000 0.444 201 R N 0.293 120.835 120.500 0.069 0.000 2.115 201 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 201 R C 2.200 178.528 176.300 0.047 0.000 1.100 201 R CA 0.612 56.746 56.100 0.056 0.000 0.980 201 R CB -0.033 30.283 30.300 0.026 0.000 0.875 201 R HN 0.130 nan 8.270 nan 0.000 0.445 202 R N -0.141 120.390 120.500 0.052 0.000 2.092 202 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 202 R C 1.840 178.157 176.300 0.029 0.000 1.119 202 R CA 1.120 57.233 56.100 0.022 0.000 0.970 202 R CB -0.515 29.802 30.300 0.029 0.000 0.864 202 R HN 0.376 nan 8.270 nan 0.000 0.440 203 W N 1.588 122.836 121.300 -0.087 0.000 2.409 203 W HA -0.057 4.602 4.660 -0.000 0.000 0.299 203 W C 1.818 178.281 176.519 -0.094 0.000 1.203 203 W CA 0.962 58.249 57.345 -0.097 0.000 1.298 203 W CB -0.324 29.085 29.460 -0.085 0.000 1.127 203 W HN -0.076 nan 8.180 nan 0.000 0.528 204 L N 0.542 121.838 121.223 0.122 0.000 2.131 204 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 204 L C 2.669 179.435 176.870 -0.172 0.000 1.092 204 L CA 1.439 56.242 54.840 -0.062 0.000 0.759 204 L CB -1.359 40.760 42.059 0.099 0.000 0.903 204 L HN 0.231 nan 8.230 nan 0.000 0.435 205 G N -0.105 108.619 108.800 -0.126 0.000 2.421 205 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 205 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 205 G C 1.626 176.398 174.900 -0.213 0.000 1.171 205 G CA 0.476 45.494 45.100 -0.136 0.000 0.775 205 G HN 0.204 nan 8.290 nan 0.000 0.543 206 L N -0.001 121.038 121.223 -0.306 0.000 2.017 206 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 206 L C 3.288 179.934 176.870 -0.374 0.000 1.073 206 L CA 1.088 55.700 54.840 -0.381 0.000 0.745 206 L CB -0.290 41.450 42.059 -0.531 0.000 0.894 206 L HN 0.187 nan 8.230 nan 0.000 0.432 207 Q N -0.721 118.764 119.800 -0.524 0.000 2.084 207 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 207 Q C 2.202 178.053 176.000 -0.249 0.000 0.978 207 Q CA 1.668 57.190 55.803 -0.469 0.000 0.844 207 Q CB -0.370 27.910 28.738 -0.763 0.000 0.898 207 Q HN 0.548 nan 8.270 nan 0.000 0.426 208 M N 0.088 119.562 119.600 -0.210 0.000 2.080 208 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 208 M C 2.232 178.478 176.300 -0.090 0.000 1.068 208 M CA 1.422 56.655 55.300 -0.112 0.000 1.109 208 M CB -0.344 32.206 32.600 -0.083 0.000 1.342 208 M HN 0.144 nan 8.290 nan 0.000 0.405 209 L N -0.663 120.493 121.223 -0.112 0.000 2.131 209 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 209 L C 2.394 179.226 176.870 -0.063 0.000 1.092 209 L CA 1.211 56.002 54.840 -0.082 0.000 0.759 209 L CB -0.613 41.385 42.059 -0.101 0.000 0.903 209 L HN 0.405 nan 8.230 nan 0.000 0.435 210 E N -0.070 120.080 120.200 -0.083 0.000 2.107 210 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 210 E C 1.218 177.809 176.600 -0.015 0.000 0.982 210 E CA 0.948 57.325 56.400 -0.038 0.000 0.809 210 E CB 0.196 29.869 29.700 -0.044 0.000 0.756 210 E HN 0.468 nan 8.360 nan 0.000 0.459 211 G N 1.425 110.208 108.800 -0.028 0.000 2.215 211 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.187 211 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.187 211 G C -0.736 174.167 174.900 0.005 0.000 1.039 211 G CA -0.101 44.996 45.100 -0.006 0.000 0.771 211 G HN 0.254 nan 8.290 nan 0.000 0.507 212 D N 0.399 120.792 120.400 -0.012 0.000 2.343 212 D HA 0.481 5.121 4.640 -0.000 0.000 0.255 212 D C 1.677 178.005 176.300 0.046 0.000 1.187 212 D CA -0.344 53.669 54.000 0.023 0.000 0.875 212 D CB 0.627 41.423 40.800 -0.007 0.000 1.136 212 D HN 0.080 nan 8.370 nan 0.000 0.469 213 I N 3.545 124.166 120.570 0.085 0.000 2.584 213 I HA -0.075 4.095 4.170 -0.000 0.000 0.255 213 I C 1.656 177.854 176.117 0.134 0.000 1.145 213 I CA 0.442 61.793 61.300 0.085 0.000 1.462 213 I CB -0.525 37.522 38.000 0.078 0.000 1.102 213 I HN 0.505 nan 8.210 nan 0.000 0.433 214 Y N 1.938 122.273 120.300 0.059 0.000 2.200 214 Y HA -0.235 4.315 4.550 -0.000 0.000 0.290 214 Y C 2.777 178.775 175.900 0.164 0.000 1.137 214 Y CA 1.234 59.391 58.100 0.095 0.000 1.163 214 Y CB -0.511 38.023 38.460 0.123 0.000 0.988 214 Y HN 0.272 nan 8.280 nan 0.000 0.518 215 S N 0.213 115.968 115.700 0.092 0.000 2.440 215 S HA -0.229 4.240 4.470 -0.000 0.000 0.238 215 S C 1.940 176.568 174.600 0.047 0.000 1.010 215 S CA 1.161 59.411 58.200 0.084 0.000 0.972 215 S CB -0.604 62.604 63.200 0.014 0.000 0.774 215 S HN 0.552 nan 8.310 nan 0.000 0.501 216 R N 1.369 121.863 120.500 -0.009 0.000 2.159 216 R HA 0.047 4.387 4.340 -0.000 0.000 0.237 216 R C 2.636 178.900 176.300 -0.060 0.000 1.131 216 R CA 1.143 57.232 56.100 -0.019 0.000 0.982 216 R CB -0.762 29.530 30.300 -0.014 0.000 0.868 216 R HN 0.605 nan 8.270 nan 0.000 0.453 217 A N 0.398 123.114 122.820 -0.172 0.000 1.972 217 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 217 A C 1.557 178.955 177.584 -0.310 0.000 1.169 217 A CA 1.114 52.973 52.037 -0.296 0.000 0.635 217 A CB -0.474 18.215 19.000 -0.520 0.000 0.810 217 A HN 0.333 nan 8.150 nan 0.000 0.446 218 Y N -0.625 119.587 120.300 -0.147 0.000 2.420 218 Y HA 0.171 4.721 4.550 -0.000 0.000 0.292 218 Y C 2.659 178.539 175.900 -0.034 0.000 1.119 218 Y CA 0.471 58.529 58.100 -0.070 0.000 1.229 218 Y CB -0.263 38.171 38.460 -0.043 0.000 1.026 218 Y HN 0.294 nan 8.280 nan 0.000 0.554 219 A N 0.273 123.155 122.820 0.105 0.000 2.172 219 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 219 A C 2.112 179.722 177.584 0.044 0.000 1.154 219 A CA 1.178 53.255 52.037 0.067 0.000 0.701 219 A CB -1.274 17.751 19.000 0.041 0.000 0.789 219 A HN 0.570 nan 8.150 nan 0.000 0.465 220 G N -0.304 108.512 108.800 0.025 0.000 2.565 220 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.295 220 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.295 220 G C 0.715 175.632 174.900 0.028 0.000 1.165 220 G CA 0.605 45.717 45.100 0.019 0.000 0.977 220 G HN 0.463 nan 8.290 nan 0.000 0.546 221 E N 1.168 121.396 120.200 0.046 0.000 2.274 221 E HA 0.206 4.555 4.350 -0.000 0.000 0.194 221 E C 2.885 179.571 176.600 0.142 0.000 0.996 221 E CA 0.933 57.377 56.400 0.075 0.000 0.840 221 E CB -0.216 29.540 29.700 0.094 0.000 0.772 221 E HN 0.715 nan 8.360 nan 0.000 0.491 222 A N 1.040 123.935 122.820 0.125 0.000 2.024 222 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 222 A C 2.230 179.891 177.584 0.130 0.000 1.164 222 A CA 1.593 53.721 52.037 0.151 0.000 0.643 222 A CB -0.600 18.432 19.000 0.052 0.000 0.806 222 A HN 0.215 nan 8.150 nan 0.000 0.451 223 S N -0.794 114.944 115.700 0.064 0.000 2.420 223 S HA -0.257 4.213 4.470 -0.000 0.000 0.237 223 S C 2.049 176.655 174.600 0.010 0.000 1.023 223 S CA 1.836 60.052 58.200 0.026 0.000 0.991 223 S CB -0.344 62.858 63.200 0.004 0.000 0.792 223 S HN 0.744 nan 8.310 nan 0.000 0.488 224 Q N -0.308 119.487 119.800 -0.009 0.000 2.020 224 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 224 Q C 1.830 177.755 176.000 -0.125 0.000 0.974 224 Q CA 1.425 57.159 55.803 -0.114 0.000 0.829 224 Q CB -0.359 28.235 28.738 -0.241 0.000 0.894 224 Q HN 0.715 nan 8.270 nan 0.000 0.433 225 H N 0.255 119.317 119.070 -0.014 0.000 2.561 225 H HA -0.067 4.489 4.556 -0.000 0.000 0.278 225 H C 1.995 177.312 175.328 -0.018 0.000 1.014 225 H CA 0.414 56.453 56.048 -0.015 0.000 1.211 225 H CB 0.151 29.903 29.762 -0.016 0.000 1.365 225 H HN 0.152 nan 8.280 nan 0.000 0.594 226 L N 1.718 122.984 121.223 0.072 0.000 2.042 226 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 226 L C 1.611 178.491 176.870 0.017 0.000 1.076 226 L CA 1.687 56.547 54.840 0.032 0.000 0.749 226 L CB -0.442 41.624 42.059 0.012 0.000 0.893 226 L HN 0.088 nan 8.230 nan 0.000 0.432 227 D N -0.102 120.302 120.400 0.007 0.000 2.097 227 D HA -0.170 4.469 4.640 -0.000 0.000 0.195 227 D C 2.180 178.484 176.300 0.007 0.000 0.989 227 D CA 1.564 55.564 54.000 0.001 0.000 0.827 227 D CB -0.287 40.506 40.800 -0.011 0.000 0.966 227 D HN 0.498 nan 8.370 nan 0.000 0.456 228 A N 1.329 124.160 122.820 0.018 0.000 1.902 228 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 228 A C 2.351 179.949 177.584 0.023 0.000 1.181 228 A CA 2.306 54.359 52.037 0.026 0.000 0.623 228 A CB -0.682 18.350 19.000 0.052 0.000 0.818 228 A HN 0.253 nan 8.150 nan 0.000 0.443 229 A N -0.244 122.592 122.820 0.026 0.000 1.855 229 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 229 A C 2.176 179.760 177.584 -0.001 0.000 1.191 229 A CA 1.508 53.550 52.037 0.008 0.000 0.613 229 A CB -0.679 18.323 19.000 0.002 0.000 0.829 229 A HN 0.457 nan 8.150 nan 0.000 0.442 230 L N -0.642 120.581 121.223 0.000 0.000 2.046 230 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 230 L C 3.089 179.960 176.870 0.002 0.000 1.077 230 L CA 1.058 55.897 54.840 -0.001 0.000 0.747 230 L CB -0.545 41.514 42.059 0.000 0.000 0.896 230 L HN 0.439 nan 8.230 nan 0.000 0.432 231 A N 0.022 122.843 122.820 0.003 0.000 1.908 231 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 231 A C 2.417 180.002 177.584 0.002 0.000 1.181 231 A CA 1.575 53.614 52.037 0.003 0.000 0.627 231 A CB -0.481 18.521 19.000 0.003 0.000 0.818 231 A HN 0.311 nan 8.150 nan 0.000 0.445 232 R N -0.731 119.770 120.500 0.000 0.000 2.073 232 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 232 R C 2.106 178.402 176.300 -0.007 0.000 1.134 232 R CA 1.519 57.617 56.100 -0.003 0.000 0.952 232 R CB -0.549 29.748 30.300 -0.005 0.000 0.850 232 R HN 0.523 nan 8.270 nan 0.000 0.433 233 L N 0.099 121.316 121.223 -0.009 0.000 2.083 233 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 233 L C 2.579 179.446 176.870 -0.005 0.000 1.083 233 L CA 1.343 56.175 54.840 -0.014 0.000 0.752 233 L CB -0.354 41.696 42.059 -0.014 0.000 0.899 233 L HN 0.147 nan 8.230 nan 0.000 0.433 234 R N -0.042 120.461 120.500 0.005 0.000 2.127 234 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 234 R C 2.046 178.352 176.300 0.010 0.000 1.134 234 R CA 1.572 57.680 56.100 0.013 0.000 0.975 234 R CB -0.318 29.990 30.300 0.013 0.000 0.865 234 R HN 0.461 nan 8.270 nan 0.000 0.447 235 N N 0.656 119.358 118.700 0.003 0.000 2.171 235 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 235 N C 0.969 176.478 175.510 -0.002 0.000 1.021 235 N CA 1.194 54.245 53.050 0.002 0.000 0.854 235 N CB -0.087 38.400 38.487 -0.000 0.000 0.994 235 N HN 0.359 nan 8.380 nan 0.000 0.426 236 E N -0.126 120.068 120.200 -0.010 0.000 2.502 236 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 236 E C 0.388 176.969 176.600 -0.033 0.000 1.062 236 E CA 0.023 56.411 56.400 -0.021 0.000 0.867 236 E CB 0.253 29.934 29.700 -0.031 0.000 0.888 236 E HN 0.286 nan 8.360 nan 0.000 0.510 237 M N 1.220 120.810 119.600 -0.017 0.000 2.751 237 M HA 0.042 4.522 4.480 -0.000 0.000 0.276 237 M C -2.408 173.925 176.300 0.054 0.000 1.002 237 M CA -0.758 54.530 55.300 -0.021 0.000 0.828 237 M CB 1.846 34.380 32.600 -0.111 0.000 1.752 237 M HN -0.124 nan 8.290 nan 0.000 0.556 238 D N 3.112 123.595 120.400 0.139 0.000 2.359 238 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 238 D C -0.580 175.836 176.300 0.192 0.000 1.118 238 D CA 0.311 54.398 54.000 0.145 0.000 0.844 238 D CB 1.255 42.125 40.800 0.117 0.000 1.059 238 D HN 0.743 nan 8.370 nan 0.000 0.493 239 D N 3.153 123.627 120.400 0.123 0.000 2.828 239 D HA -0.131 4.509 4.640 -0.000 0.000 0.241 239 D C -1.437 174.979 176.300 0.193 0.000 1.142 239 D CA -0.238 53.824 54.000 0.105 0.000 0.755 239 D CB -0.225 40.598 40.800 0.038 0.000 1.014 239 D HN 0.302 nan 8.370 nan 0.000 0.420 240 P HA -0.245 nan 4.420 nan 0.000 0.218 240 P C 1.396 178.780 177.300 0.140 0.000 1.154 240 P CA 2.454 65.652 63.100 0.163 0.000 0.872 240 P CB -0.075 31.661 31.700 0.060 0.000 0.790 241 A N -0.446 122.427 122.820 0.087 0.000 1.884 241 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 241 A C 2.200 179.837 177.584 0.088 0.000 1.197 241 A CA 2.105 54.182 52.037 0.067 0.000 0.637 241 A CB -1.672 17.355 19.000 0.045 0.000 0.827 241 A HN 0.215 nan 8.150 nan 0.000 0.450 242 L N -1.068 120.198 121.223 0.071 0.000 2.156 242 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 242 L C 2.256 179.152 176.870 0.044 0.000 1.095 242 L CA 1.941 56.801 54.840 0.035 0.000 0.770 242 L CB -0.925 41.111 42.059 -0.039 0.000 0.914 242 L HN 0.518 nan 8.230 nan 0.000 0.439 243 H N -0.360 118.759 119.070 0.081 0.000 2.352 243 H HA -0.143 4.412 4.556 -0.000 0.000 0.299 243 H C 2.382 177.796 175.328 0.143 0.000 1.097 243 H CA 2.191 58.297 56.048 0.096 0.000 1.311 243 H CB -0.027 29.780 29.762 0.074 0.000 1.377 243 H HN 0.376 nan 8.280 nan 0.000 0.504 244 I N 0.540 121.271 120.570 0.268 0.000 2.118 244 I HA -0.312 3.857 4.170 -0.000 0.000 0.241 244 I C 2.883 179.179 176.117 0.299 0.000 1.070 244 I CA 1.159 62.630 61.300 0.285 0.000 1.327 244 I CB -0.397 37.693 38.000 0.149 0.000 1.034 244 I HN 0.181 nan 8.210 nan 0.000 0.405 245 A N 0.632 123.611 122.820 0.265 0.000 1.883 245 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 245 A C 1.895 179.721 177.584 0.402 0.000 1.186 245 A CA 2.433 54.684 52.037 0.357 0.000 0.624 245 A CB -0.843 18.379 19.000 0.369 0.000 0.822 245 A HN 0.396 nan 8.150 nan 0.000 0.444 246 D N 0.074 120.646 120.400 0.286 0.000 2.133 246 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 246 D C 2.146 178.568 176.300 0.203 0.000 0.997 246 D CA 1.703 55.844 54.000 0.235 0.000 0.840 246 D CB -0.431 40.438 40.800 0.115 0.000 0.947 246 D HN 0.465 nan 8.370 nan 0.000 0.452 247 A N 0.506 123.418 122.820 0.153 0.000 1.972 247 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 247 A C 2.138 179.694 177.584 -0.047 0.000 1.169 247 A CA 1.371 53.421 52.037 0.021 0.000 0.635 247 A CB -0.342 18.603 19.000 -0.092 0.000 0.810 247 A HN 0.136 nan 8.150 nan 0.000 0.446 248 R N -1.885 118.615 120.500 0.000 0.000 2.057 248 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 248 R C 2.057 178.320 176.300 -0.062 0.000 1.136 248 R CA 1.697 57.739 56.100 -0.098 0.000 0.952 248 R CB -0.558 29.660 30.300 -0.137 0.000 0.848 248 R HN 0.617 nan 8.270 nan 0.000 0.430 249 Y N 1.346 121.741 120.300 0.159 0.000 2.181 249 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 249 Y C 2.736 178.682 175.900 0.077 0.000 1.146 249 Y CA 1.537 59.722 58.100 0.141 0.000 1.164 249 Y CB -0.493 38.043 38.460 0.127 0.000 0.982 249 Y HN 0.201 nan 8.280 nan 0.000 0.515 250 Q N -0.331 119.586 119.800 0.195 0.000 2.077 250 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 250 Q C 2.531 178.568 176.000 0.062 0.000 0.989 250 Q CA 2.293 58.161 55.803 0.107 0.000 0.853 250 Q CB -0.654 28.131 28.738 0.079 0.000 0.907 250 Q HN 0.607 nan 8.270 nan 0.000 0.418 251 C N 0.024 119.339 119.300 0.024 0.000 2.442 251 C HA -0.147 4.312 4.460 -0.000 0.000 0.279 251 C C 2.620 177.616 174.990 0.009 0.000 1.237 251 C CA 1.066 60.078 59.018 -0.010 0.000 1.722 251 C CB -1.169 26.533 27.740 -0.063 0.000 2.056 251 C HN 0.678 nan 8.230 nan 0.000 0.469 252 I N 1.705 122.288 120.570 0.021 0.000 2.163 252 I HA -0.204 3.965 4.170 -0.000 0.000 0.243 252 I C 2.863 179.021 176.117 0.069 0.000 1.085 252 I CA 1.894 63.221 61.300 0.045 0.000 1.347 252 I CB -0.590 37.457 38.000 0.078 0.000 1.044 252 I HN 0.459 nan 8.210 nan 0.000 0.408 253 A N 0.552 123.430 122.820 0.096 0.000 1.933 253 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 253 A C 2.535 180.151 177.584 0.053 0.000 1.175 253 A CA 1.845 53.934 52.037 0.086 0.000 0.628 253 A CB -0.863 18.198 19.000 0.101 0.000 0.814 253 A HN 0.439 nan 8.150 nan 0.000 0.444 254 A N -0.019 122.826 122.820 0.041 0.000 1.902 254 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 254 A C 2.002 179.597 177.584 0.017 0.000 1.181 254 A CA 1.600 53.651 52.037 0.023 0.000 0.623 254 A CB -0.464 18.543 19.000 0.012 0.000 0.818 254 A HN 0.392 nan 8.150 nan 0.000 0.443 255 I N -0.147 120.433 120.570 0.017 0.000 2.179 255 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 255 I C 2.641 178.769 176.117 0.020 0.000 1.088 255 I CA 0.954 62.262 61.300 0.013 0.000 1.357 255 I CB -1.742 36.263 38.000 0.009 0.000 1.051 255 I HN 0.359 nan 8.210 nan 0.000 0.409 256 C N 0.830 120.148 119.300 0.031 0.000 2.425 256 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 256 C C 2.469 177.476 174.990 0.028 0.000 1.280 256 C CA 0.584 59.623 59.018 0.034 0.000 1.744 256 C CB -0.938 26.831 27.740 0.049 0.000 1.989 256 C HN 0.499 nan 8.230 nan 0.000 0.491 257 D N 0.543 120.959 120.400 0.027 0.000 2.123 257 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 257 D C 2.139 178.448 176.300 0.016 0.000 0.992 257 D CA 1.242 55.254 54.000 0.021 0.000 0.833 257 D CB -0.367 40.444 40.800 0.020 0.000 0.954 257 D HN 0.311 nan 8.370 nan 0.000 0.455 258 V N 0.267 120.189 119.914 0.013 0.000 2.407 258 V HA -0.126 3.993 4.120 -0.000 0.000 0.245 258 V C 2.535 178.636 176.094 0.010 0.000 1.041 258 V CA 0.827 63.133 62.300 0.009 0.000 1.040 258 V CB -0.189 31.638 31.823 0.006 0.000 0.671 258 V HN 0.041 nan 8.190 nan 0.000 0.455 259 V N -0.865 119.056 119.914 0.013 0.000 2.446 259 V HA -0.021 4.099 4.120 -0.000 0.000 0.244 259 V C 1.378 177.481 176.094 0.015 0.000 1.039 259 V CA 1.394 63.702 62.300 0.013 0.000 1.045 259 V CB 0.167 31.998 31.823 0.014 0.000 0.681 259 V HN 0.471 nan 8.190 nan 0.000 0.459 260 S N -0.572 115.139 115.700 0.018 0.000 2.646 260 S HA 0.486 4.956 4.470 -0.000 0.000 0.276 260 S C -0.361 174.249 174.600 0.016 0.000 1.222 260 S CA -0.362 57.849 58.200 0.019 0.000 1.014 260 S CB 0.957 64.172 63.200 0.024 0.000 0.991 260 S HN 0.607 nan 8.310 nan 0.000 0.533 261 N N 0.000 118.709 118.700 0.015 0.000 1.763 261 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 261 N CA 0.000 53.058 53.050 0.013 0.000 0.885 261 N CB 0.000 38.493 38.487 0.010 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667