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 3nzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKQRTLKRI VQATGVGLHT GKKVTLTMRP APANTGVIYR RTDLNPPVDF DATA SEQUENCE PADAKSVRDT MLCTCLVNEH DVRISTVEHL NAALAGLGID NIIIEVNAPE DATA SEQUENCE VPIMDGSASP FVYLLLDAGI EELNSAKKFL RLKETVRVED GDKWAELSPF DATA SEQUENCE NGFRLDFTID FNHPAIDSST QRYRLDFSAD SFVRQISRAR TFGFMRDIEY DATA SEQUENCE LQSRGLCLGG SFDCAIVVDD YRVLNEDGLR FEDEFVRHKM LDAIGDLFMC DATA SEQUENCE GHNIIGAFTA YKSGHALNNK LLQAVLAKQE AWEFVTFQDE AEMPLAFK 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 0.000 176.384 176.300 0.141 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 I N 4.798 125.493 120.570 0.209 0.000 2.379 2 I HA 0.300 4.412 4.170 -0.096 0.000 0.290 2 I C 0.086 176.323 176.117 0.201 0.000 1.063 2 I CA 0.093 61.545 61.300 0.253 0.000 1.351 2 I CB 0.493 38.748 38.000 0.425 0.000 1.410 2 I HN 0.615 nan 8.210 nan 0.000 0.505 3 K N 5.485 125.965 120.400 0.133 0.000 2.098 3 K HA 0.392 4.654 4.320 -0.096 0.000 0.258 3 K C 0.036 176.647 176.600 0.019 0.000 0.973 3 K CA -0.786 55.541 56.287 0.067 0.000 0.898 3 K CB 1.209 33.737 32.500 0.046 0.000 1.057 3 K HN 0.462 nan 8.250 nan 0.000 0.447 4 Q N 1.593 121.379 119.800 -0.023 0.000 2.432 4 Q HA 0.058 4.341 4.340 -0.096 0.000 0.264 4 Q C -0.383 175.574 176.000 -0.072 0.000 1.035 4 Q CA 0.586 56.343 55.803 -0.077 0.000 0.908 4 Q CB 0.588 29.276 28.738 -0.084 0.000 1.280 4 Q HN 0.275 nan 8.270 nan 0.000 0.455 5 R N 0.458 120.894 120.500 -0.107 0.000 2.670 5 R HA 0.544 4.826 4.340 -0.096 0.000 0.289 5 R C -0.487 175.759 176.300 -0.089 0.000 0.965 5 R CA -0.382 55.662 56.100 -0.093 0.000 0.899 5 R CB 2.221 32.445 30.300 -0.127 0.000 1.173 5 R HN 0.571 nan 8.270 nan 0.000 0.456 6 T N 1.092 115.606 114.554 -0.066 0.000 2.626 6 T HA 0.555 4.848 4.350 -0.096 0.000 0.279 6 T C -0.981 173.691 174.700 -0.047 0.000 0.983 6 T CA -0.665 61.398 62.100 -0.062 0.000 1.059 6 T CB 0.914 69.748 68.868 -0.058 0.000 1.396 6 T HN 0.278 nan 8.240 nan 0.000 0.519 7 L N 1.763 122.961 121.223 -0.041 0.000 2.399 7 L HA 0.523 4.806 4.340 -0.096 0.000 0.265 7 L C 1.241 178.096 176.870 -0.026 0.000 1.089 7 L CA -0.626 54.196 54.840 -0.031 0.000 0.802 7 L CB 1.022 43.065 42.059 -0.026 0.000 1.180 7 L HN 0.747 nan 8.230 nan 0.000 0.454 8 K N 0.569 120.956 120.400 -0.022 0.000 2.166 8 K HA 0.147 4.409 4.320 -0.096 0.000 0.201 8 K C 0.256 176.847 176.600 -0.015 0.000 1.052 8 K CA 0.683 56.959 56.287 -0.018 0.000 0.969 8 K CB 0.381 32.872 32.500 -0.016 0.000 0.761 8 K HN 0.480 nan 8.250 nan 0.000 0.459 9 R N 0.277 120.768 120.500 -0.015 0.000 2.854 9 R HA 0.437 4.719 4.340 -0.096 0.000 0.271 9 R C -0.667 175.629 176.300 -0.006 0.000 0.994 9 R CA -0.757 55.337 56.100 -0.010 0.000 0.945 9 R CB 1.782 32.076 30.300 -0.010 0.000 1.194 9 R HN -0.080 nan 8.270 nan 0.000 0.476 10 I N 2.386 122.955 120.570 -0.001 0.000 2.441 10 I HA 0.213 4.326 4.170 -0.096 0.000 0.287 10 I C 0.104 176.230 176.117 0.013 0.000 1.049 10 I CA -0.436 60.867 61.300 0.005 0.000 1.381 10 I CB 1.130 39.133 38.000 0.006 0.000 1.409 10 I HN 0.298 nan 8.210 nan 0.000 0.523 11 V N 2.943 122.871 119.914 0.023 0.000 3.040 11 V HA 0.680 4.742 4.120 -0.096 0.000 0.312 11 V C -0.843 175.283 176.094 0.053 0.000 1.115 11 V CA -0.722 61.601 62.300 0.038 0.000 0.998 11 V CB 1.834 33.683 31.823 0.043 0.000 1.042 11 V HN 0.819 nan 8.190 nan 0.000 0.433 12 Q N 0.563 120.401 119.800 0.063 0.000 2.340 12 Q HA 0.829 5.112 4.340 -0.096 0.000 0.276 12 Q C -1.223 174.824 176.000 0.077 0.000 1.048 12 Q CA -0.376 55.466 55.803 0.066 0.000 0.832 12 Q CB 2.412 31.179 28.738 0.049 0.000 1.373 12 Q HN 1.486 nan 8.270 nan 0.000 0.409 13 A N 1.707 124.579 122.820 0.086 0.000 2.539 13 A HA 0.857 5.120 4.320 -0.096 0.000 0.296 13 A C -1.148 176.477 177.584 0.068 0.000 1.073 13 A CA -0.483 51.599 52.037 0.076 0.000 0.700 13 A CB 2.294 21.349 19.000 0.092 0.000 1.296 13 A HN 0.564 nan 8.150 nan 0.000 0.405 14 T N 0.242 114.824 114.554 0.045 0.000 2.885 14 T HA 0.843 5.136 4.350 -0.096 0.000 0.285 14 T C 0.352 175.070 174.700 0.030 0.000 1.019 14 T CA 0.211 62.334 62.100 0.039 0.000 1.010 14 T CB 1.854 70.738 68.868 0.027 0.000 1.022 14 T HN 1.642 nan 8.240 nan 0.000 0.466 15 G N 0.327 109.147 108.800 0.033 0.000 2.578 15 G HA2 0.647 4.550 3.960 -0.096 0.000 0.302 15 G HA3 0.647 4.550 3.960 -0.096 0.000 0.302 15 G C -1.429 173.484 174.900 0.021 0.000 1.243 15 G CA -0.103 45.011 45.100 0.023 0.000 0.843 15 G HN 1.072 nan 8.290 nan 0.000 0.486 16 V N -2.137 117.786 119.914 0.015 0.000 2.876 16 V HA 0.918 4.981 4.120 -0.096 0.000 0.312 16 V C 0.463 176.560 176.094 0.005 0.000 1.085 16 V CA -0.229 62.075 62.300 0.007 0.000 0.945 16 V CB 1.403 33.222 31.823 -0.007 0.000 1.017 16 V HN 1.639 nan 8.190 nan 0.000 0.428 17 G N 1.664 110.463 108.800 -0.001 0.000 2.406 17 G HA2 0.395 4.298 3.960 -0.096 0.000 0.251 17 G HA3 0.395 4.298 3.960 -0.096 0.000 0.251 17 G C 0.385 175.250 174.900 -0.057 0.000 1.271 17 G CA 0.013 45.104 45.100 -0.014 0.000 0.859 17 G HN 1.207 nan 8.290 nan 0.000 0.540 18 L N 1.756 122.908 121.223 -0.117 0.000 2.012 18 L HA -0.146 4.137 4.340 -0.096 0.000 0.210 18 L C 2.254 178.931 176.870 -0.322 0.000 1.073 18 L CA 2.040 56.723 54.840 -0.262 0.000 0.748 18 L CB -0.391 41.425 42.059 -0.405 0.000 0.891 18 L HN 0.683 nan 8.230 nan 0.000 0.431 19 H N -1.683 117.370 119.070 -0.029 0.000 2.451 19 H HA 0.116 4.614 4.556 -0.097 0.000 0.294 19 H C 2.119 177.431 175.328 -0.025 0.000 1.028 19 H CA 1.576 57.607 56.048 -0.029 0.000 1.349 19 H CB -0.438 29.303 29.762 -0.035 0.000 1.444 19 H HN 0.504 nan 8.280 nan 0.000 0.538 20 T N -2.202 112.398 114.554 0.075 0.000 2.985 20 T HA 0.086 4.378 4.350 -0.096 0.000 0.266 20 T C 1.920 176.629 174.700 0.015 0.000 1.076 20 T CA 1.076 63.198 62.100 0.037 0.000 1.135 20 T CB -0.337 68.545 68.868 0.022 0.000 0.890 20 T HN 0.478 nan 8.240 nan 0.000 0.480 21 G N 1.658 110.457 108.800 -0.000 0.000 2.168 21 G HA2 -0.290 3.613 3.960 -0.096 0.000 0.263 21 G HA3 -0.290 3.613 3.960 -0.096 0.000 0.263 21 G C -0.002 174.896 174.900 -0.003 0.000 0.977 21 G CA 0.427 45.521 45.100 -0.009 0.000 0.659 21 G HN 0.685 nan 8.290 nan 0.000 0.533 22 K N 0.443 120.844 120.400 0.002 0.000 2.249 22 K HA 0.358 4.621 4.320 -0.096 0.000 0.280 22 K C 0.670 177.274 176.600 0.008 0.000 1.033 22 K CA -0.499 55.792 56.287 0.006 0.000 0.946 22 K CB 1.070 33.575 32.500 0.009 0.000 1.005 22 K HN 0.266 nan 8.250 nan 0.000 0.469 23 K N 2.240 122.645 120.400 0.009 0.000 2.401 23 K HA 0.138 4.401 4.320 -0.096 0.000 0.278 23 K C -0.942 175.669 176.600 0.018 0.000 1.018 23 K CA -0.230 56.065 56.287 0.012 0.000 0.981 23 K CB 0.667 33.173 32.500 0.010 0.000 0.933 23 K HN 0.351 nan 8.250 nan 0.000 0.477 24 V N 3.324 123.253 119.914 0.025 0.000 2.932 24 V HA 0.353 4.416 4.120 -0.096 0.000 0.307 24 V C -1.413 174.706 176.094 0.042 0.000 1.147 24 V CA -0.456 61.863 62.300 0.032 0.000 0.951 24 V CB 2.575 34.419 31.823 0.035 0.000 1.031 24 V HN 0.935 nan 8.190 nan 0.000 0.426 25 T N 7.125 121.705 114.554 0.043 0.000 2.771 25 T HA 0.564 4.856 4.350 -0.096 0.000 0.281 25 T C -0.736 174.000 174.700 0.061 0.000 0.982 25 T CA -0.146 61.984 62.100 0.050 0.000 0.978 25 T CB 1.093 69.986 68.868 0.040 0.000 0.930 25 T HN 0.671 nan 8.240 nan 0.000 0.447 26 L N 4.147 125.419 121.223 0.081 0.000 2.282 26 L HA 0.639 4.922 4.340 -0.096 0.000 0.288 26 L C -0.363 176.556 176.870 0.081 0.000 1.033 26 L CA 0.222 55.118 54.840 0.093 0.000 0.807 26 L CB 1.115 43.262 42.059 0.146 0.000 1.209 26 L HN 0.569 nan 8.230 nan 0.000 0.423 27 T N 6.647 121.238 114.554 0.063 0.000 2.841 27 T HA 0.577 4.869 4.350 -0.096 0.000 0.285 27 T C -0.324 174.398 174.700 0.037 0.000 0.991 27 T CA -0.354 61.776 62.100 0.050 0.000 0.966 27 T CB 1.078 69.968 68.868 0.037 0.000 0.962 27 T HN 0.560 nan 8.240 nan 0.000 0.438 28 M N 3.471 123.091 119.600 0.035 0.000 2.243 28 M HA 0.522 4.944 4.480 -0.096 0.000 0.324 28 M C -0.158 176.143 176.300 0.002 0.000 1.031 28 M CA -0.652 54.656 55.300 0.013 0.000 0.949 28 M CB 2.061 34.675 32.600 0.024 0.000 1.615 28 M HN 0.312 nan 8.290 nan 0.000 0.430 29 R N 2.254 122.744 120.500 -0.015 0.000 2.670 29 R HA 0.624 4.906 4.340 -0.096 0.000 0.289 29 R C -2.750 173.532 176.300 -0.031 0.000 0.965 29 R CA -1.974 54.115 56.100 -0.018 0.000 0.899 29 R CB 1.370 31.660 30.300 -0.016 0.000 1.173 29 R HN 0.280 nan 8.270 nan 0.000 0.456 30 P HA 0.078 nan 4.420 nan 0.000 0.269 30 P C -1.157 176.119 177.300 -0.040 0.000 1.217 30 P CA 0.006 63.086 63.100 -0.034 0.000 0.783 30 P CB 0.755 32.439 31.700 -0.027 0.000 0.898 31 A N 2.200 124.991 122.820 -0.048 0.000 2.587 31 A HA 0.723 4.986 4.320 -0.096 0.000 0.293 31 A C -2.875 174.678 177.584 -0.051 0.000 1.087 31 A CA -1.700 50.307 52.037 -0.051 0.000 0.692 31 A CB 0.617 19.578 19.000 -0.065 0.000 1.291 31 A HN 0.273 nan 8.150 nan 0.000 0.407 32 P HA 0.397 nan 4.420 nan 0.000 0.272 32 P C 0.128 177.395 177.300 -0.055 0.000 1.230 32 P CA 0.145 63.219 63.100 -0.044 0.000 0.788 32 P CB 0.518 32.195 31.700 -0.038 0.000 0.949 33 A N 2.216 125.005 122.820 -0.050 0.000 2.555 33 A HA 0.030 4.292 4.320 -0.096 0.000 0.233 33 A C 0.871 178.416 177.584 -0.064 0.000 1.060 33 A CA 0.319 52.321 52.037 -0.058 0.000 0.759 33 A CB -0.967 18.005 19.000 -0.046 0.000 0.995 33 A HN 0.749 nan 8.150 nan 0.000 0.506 34 N N 0.194 118.846 118.700 -0.080 0.000 2.753 34 N HA -0.168 4.515 4.740 -0.096 0.000 0.251 34 N C 0.887 176.346 175.510 -0.084 0.000 1.097 34 N CA 1.689 54.689 53.050 -0.084 0.000 0.786 34 N CB -1.832 36.616 38.487 -0.065 0.000 1.137 34 N HN 0.758 nan 8.380 nan 0.000 0.566 35 T N -0.878 113.622 114.554 -0.090 0.000 2.809 35 T HA 0.314 4.607 4.350 -0.096 0.000 0.260 35 T C 1.309 175.942 174.700 -0.112 0.000 1.039 35 T CA 1.376 63.423 62.100 -0.087 0.000 1.141 35 T CB -0.144 68.674 68.868 -0.082 0.000 0.869 35 T HN 0.875 nan 8.240 nan 0.000 0.437 36 G N 0.414 109.125 108.800 -0.148 0.000 2.660 36 G HA2 -0.135 3.768 3.960 -0.096 0.000 0.247 36 G HA3 -0.135 3.768 3.960 -0.096 0.000 0.247 36 G C -0.662 174.121 174.900 -0.195 0.000 1.328 36 G CA -0.629 44.353 45.100 -0.197 0.000 0.884 36 G HN 0.423 nan 8.290 nan 0.000 0.531 37 V N 0.478 120.250 119.914 -0.236 0.000 2.406 37 V HA 0.607 4.669 4.120 -0.096 0.000 0.272 37 V C 0.274 176.177 176.094 -0.318 0.000 1.043 37 V CA -0.129 61.995 62.300 -0.293 0.000 0.915 37 V CB 0.967 32.602 31.823 -0.314 0.000 0.988 37 V HN 0.648 nan 8.190 nan 0.000 0.466 38 I N 5.625 125.985 120.570 -0.350 0.000 2.498 38 I HA 0.487 4.600 4.170 -0.096 0.000 0.290 38 I C -0.718 175.218 176.117 -0.301 0.000 1.032 38 I CA -0.397 60.773 61.300 -0.216 0.000 1.073 38 I CB 1.785 39.735 38.000 -0.084 0.000 1.251 38 I HN 0.438 nan 8.210 nan 0.000 0.426 39 Y N 4.591 124.936 120.300 0.075 0.000 2.387 39 Y HA 0.770 5.262 4.550 -0.096 0.000 0.336 39 Y C 0.227 176.240 175.900 0.189 0.000 1.067 39 Y CA -0.742 57.410 58.100 0.086 0.000 1.114 39 Y CB 1.600 40.080 38.460 0.033 0.000 1.208 39 Y HN 0.417 nan 8.280 nan 0.000 0.458 40 R N 2.051 122.718 120.500 0.277 0.000 2.574 40 R HA 0.446 4.728 4.340 -0.096 0.000 0.288 40 R C -1.215 175.207 176.300 0.203 0.000 1.004 40 R CA -0.895 55.345 56.100 0.233 0.000 0.895 40 R CB 1.075 31.445 30.300 0.117 0.000 1.191 40 R HN 0.635 nan 8.270 nan 0.000 0.444 41 R N 2.630 123.273 120.500 0.239 0.000 2.210 41 R HA 0.117 4.399 4.340 -0.096 0.000 0.338 41 R C 0.358 176.720 176.300 0.102 0.000 1.062 41 R CA 0.044 56.243 56.100 0.164 0.000 0.902 41 R CB 1.262 31.684 30.300 0.204 0.000 1.050 41 R HN 0.820 nan 8.270 nan 0.000 0.461 42 T N -2.721 111.877 114.554 0.074 0.000 3.086 42 T HA -0.042 4.250 4.350 -0.096 0.000 0.250 42 T C 0.872 175.595 174.700 0.039 0.000 1.074 42 T CA 0.026 62.156 62.100 0.050 0.000 0.988 42 T CB 0.145 69.038 68.868 0.042 0.000 0.988 42 T HN 0.466 nan 8.240 nan 0.000 0.530 43 D N 1.316 121.741 120.400 0.043 0.000 2.347 43 D HA 0.043 4.625 4.640 -0.096 0.000 0.213 43 D C 0.688 177.005 176.300 0.028 0.000 0.985 43 D CA -0.038 53.982 54.000 0.032 0.000 0.879 43 D CB -0.090 40.730 40.800 0.033 0.000 0.919 43 D HN 0.404 nan 8.370 nan 0.000 0.526 44 L N 0.545 121.788 121.223 0.033 0.000 2.357 44 L HA 0.321 4.603 4.340 -0.096 0.000 0.273 44 L C 0.192 177.069 176.870 0.012 0.000 1.080 44 L CA -0.733 54.121 54.840 0.023 0.000 0.803 44 L CB 0.962 43.040 42.059 0.031 0.000 1.174 44 L HN -0.163 nan 8.230 nan 0.000 0.443 45 N N 2.159 120.860 118.700 0.002 0.000 2.483 45 N HA 0.454 5.137 4.740 -0.096 0.000 0.267 45 N C -2.452 173.048 175.510 -0.016 0.000 0.998 45 N CA -1.191 51.856 53.050 -0.005 0.000 0.918 45 N CB 1.228 39.712 38.487 -0.004 0.000 1.215 45 N HN 0.363 nan 8.380 nan 0.000 0.500 46 P HA 0.511 nan 4.420 nan 0.000 0.276 46 P C -2.680 174.614 177.300 -0.009 0.000 1.252 46 P CA -1.143 61.948 63.100 -0.016 0.000 0.802 46 P CB -0.191 31.495 31.700 -0.023 0.000 1.035 47 P HA 0.099 nan 4.420 nan 0.000 0.270 47 P C -0.884 176.414 177.300 -0.003 0.000 1.223 47 P CA -0.003 63.105 63.100 0.013 0.000 0.785 47 P CB 0.366 32.077 31.700 0.018 0.000 0.923 48 V N 2.570 122.491 119.914 0.011 0.000 2.487 48 V HA 0.287 4.349 4.120 -0.096 0.000 0.298 48 V C -0.245 175.797 176.094 -0.087 0.000 1.028 48 V CA -0.487 61.769 62.300 -0.074 0.000 0.860 48 V CB 1.673 33.443 31.823 -0.088 0.000 0.991 48 V HN 0.445 nan 8.190 nan 0.000 0.427 49 D N 3.490 123.782 120.400 -0.182 0.000 2.193 49 D HA 0.639 5.221 4.640 -0.096 0.000 0.249 49 D C -0.787 175.339 176.300 -0.291 0.000 1.034 49 D CA 0.122 54.072 54.000 -0.083 0.000 0.902 49 D CB 1.780 42.557 40.800 -0.037 0.000 1.182 49 D HN 0.299 nan 8.370 nan 0.000 0.436 50 F N 1.199 121.205 119.950 0.094 0.000 2.551 50 F HA 0.402 4.872 4.527 -0.095 0.000 0.316 50 F C -2.081 173.816 175.800 0.162 0.000 1.089 50 F CA -1.897 56.163 58.000 0.100 0.000 0.915 50 F CB 2.624 41.666 39.000 0.069 0.000 1.186 50 F HN 0.033 nan 8.300 nan 0.000 0.456 51 P HA 0.328 nan 4.420 nan 0.000 0.283 51 P C -1.238 176.216 177.300 0.256 0.000 1.271 51 P CA -0.707 62.505 63.100 0.186 0.000 0.841 51 P CB 1.539 33.285 31.700 0.077 0.000 1.122 52 A N 1.586 124.526 122.820 0.199 0.000 2.655 52 A HA 0.230 4.493 4.320 -0.096 0.000 0.297 52 A C 0.101 177.694 177.584 0.015 0.000 1.461 52 A CA 0.393 52.525 52.037 0.158 0.000 1.146 52 A CB -1.113 17.885 19.000 -0.004 0.000 1.108 52 A HN 0.525 nan 8.150 nan 0.000 0.550 53 D N 2.090 122.507 120.400 0.027 0.000 2.934 53 D HA 0.464 5.047 4.640 -0.096 0.000 0.230 53 D C 0.913 177.207 176.300 -0.009 0.000 1.204 53 D CA 0.158 54.159 54.000 0.001 0.000 0.873 53 D CB 2.116 42.928 40.800 0.020 0.000 1.645 53 D HN 0.300 nan 8.370 nan 0.000 0.502 54 A N 3.978 126.784 122.820 -0.024 0.000 1.986 54 A HA -0.184 4.079 4.320 -0.096 0.000 0.220 54 A C 1.731 179.309 177.584 -0.009 0.000 1.171 54 A CA 1.370 53.394 52.037 -0.022 0.000 0.640 54 A CB -0.184 18.799 19.000 -0.029 0.000 0.811 54 A HN 0.614 nan 8.150 nan 0.000 0.451 55 K N 0.263 120.663 120.400 -0.001 0.000 2.486 55 K HA -0.016 4.246 4.320 -0.096 0.000 0.194 55 K C 1.447 178.052 176.600 0.009 0.000 1.033 55 K CA 0.928 57.218 56.287 0.006 0.000 1.004 55 K CB -0.006 32.500 32.500 0.010 0.000 0.798 55 K HN 0.648 nan 8.250 nan 0.000 0.495 56 S N -0.331 115.377 115.700 0.013 0.000 2.577 56 S HA 0.103 4.515 4.470 -0.096 0.000 0.219 56 S C 0.472 175.067 174.600 -0.009 0.000 0.962 56 S CA -0.607 57.613 58.200 0.033 0.000 0.921 56 S CB 0.106 63.359 63.200 0.088 0.000 0.789 56 S HN -0.159 nan 8.310 nan 0.000 0.497 57 V N 2.910 122.806 119.914 -0.031 0.000 2.461 57 V HA 0.332 4.394 4.120 -0.096 0.000 0.275 57 V C 0.704 176.774 176.094 -0.041 0.000 1.047 57 V CA -0.756 61.509 62.300 -0.059 0.000 0.955 57 V CB 0.793 32.587 31.823 -0.048 0.000 0.988 57 V HN 0.485 nan 8.190 nan 0.000 0.471 58 R N 3.102 123.566 120.500 -0.059 0.000 2.679 58 R HA 0.028 4.310 4.340 -0.096 0.000 0.268 58 R C 0.133 176.418 176.300 -0.025 0.000 1.044 58 R CA -0.369 55.706 56.100 -0.041 0.000 1.105 58 R CB 0.352 30.615 30.300 -0.060 0.000 0.989 58 R HN 0.742 nan 8.270 nan 0.000 0.447 59 D N 2.367 122.760 120.400 -0.011 0.000 2.398 59 D HA 0.073 4.656 4.640 -0.096 0.000 0.250 59 D C -1.141 175.160 176.300 0.001 0.000 1.287 59 D CA 0.783 54.784 54.000 0.001 0.000 0.992 59 D CB 0.258 41.062 40.800 0.007 0.000 1.071 59 D HN 0.477 nan 8.370 nan 0.000 0.514 60 T N 2.290 116.846 114.554 0.004 0.000 2.830 60 T HA 0.223 4.516 4.350 -0.096 0.000 0.322 60 T C 0.766 175.489 174.700 0.038 0.000 1.501 60 T CA -0.537 61.568 62.100 0.007 0.000 1.036 60 T CB 1.018 69.871 68.868 -0.025 0.000 1.379 60 T HN 0.209 nan 8.240 nan 0.000 0.493 61 M N 2.822 122.454 119.600 0.053 0.000 2.502 61 M HA 0.178 4.600 4.480 -0.096 0.000 0.243 61 M C 1.612 178.004 176.300 0.154 0.000 1.130 61 M CA 0.098 55.460 55.300 0.104 0.000 1.055 61 M CB 0.009 32.653 32.600 0.073 0.000 1.457 61 M HN 0.536 nan 8.290 nan 0.000 0.488 62 L N 0.680 121.937 121.223 0.057 0.000 1.994 62 L HA -0.075 4.207 4.340 -0.096 0.000 0.208 62 L C 0.923 177.824 176.870 0.053 0.000 1.071 62 L CA 1.412 56.259 54.840 0.011 0.000 0.745 62 L CB -0.060 41.905 42.059 -0.157 0.000 0.892 62 L HN 0.557 nan 8.230 nan 0.000 0.431 63 C N -5.212 114.008 119.300 -0.134 0.000 3.293 63 C HA 0.563 4.965 4.460 -0.096 0.000 0.362 63 C C -0.043 174.598 174.990 -0.581 0.000 1.539 63 C CA -0.693 58.001 59.018 -0.540 0.000 1.201 63 C CB 0.900 28.481 27.740 -0.265 0.000 1.770 63 C HN 0.171 nan 8.230 nan 0.000 0.440 64 T N 1.496 115.664 114.554 -0.642 0.000 2.738 64 T HA 0.533 4.826 4.350 -0.096 0.000 0.298 64 T C -0.421 174.104 174.700 -0.292 0.000 0.962 64 T CA 0.020 61.910 62.100 -0.351 0.000 0.972 64 T CB 0.100 68.811 68.868 -0.263 0.000 0.928 64 T HN 0.968 nan 8.240 nan 0.000 0.474 65 C N 6.565 125.721 119.300 -0.239 0.000 2.369 65 C HA 0.665 5.067 4.460 -0.096 0.000 0.322 65 C C -0.325 174.507 174.990 -0.264 0.000 1.258 65 C CA -1.052 57.816 59.018 -0.250 0.000 1.487 65 C CB -0.699 26.929 27.740 -0.187 0.000 2.165 65 C HN 0.867 nan 8.230 nan 0.000 0.483 66 L N 5.831 126.815 121.223 -0.398 0.000 2.350 66 L HA 0.773 5.056 4.340 -0.096 0.000 0.275 66 L C 0.095 176.770 176.870 -0.326 0.000 1.099 66 L CA -0.198 54.385 54.840 -0.428 0.000 0.808 66 L CB 1.208 42.791 42.059 -0.794 0.000 1.149 66 L HN 0.513 nan 8.230 nan 0.000 0.442 67 V N 2.372 122.284 119.914 -0.004 0.000 3.048 67 V HA 0.493 4.555 4.120 -0.096 0.000 0.303 67 V C -1.246 175.030 176.094 0.303 0.000 1.214 67 V CA -0.570 61.837 62.300 0.178 0.000 0.984 67 V CB 2.451 34.300 31.823 0.044 0.000 1.054 67 V HN 1.011 nan 8.190 nan 0.000 0.430 68 N N 2.843 121.709 118.700 0.277 0.000 2.815 68 N HA 0.366 5.049 4.740 -0.096 0.000 0.315 68 N C 0.677 176.153 175.510 -0.056 0.000 1.320 68 N CA -0.089 52.991 53.050 0.051 0.000 0.846 68 N CB 0.731 39.154 38.487 -0.106 0.000 1.344 68 N HN 0.762 nan 8.380 nan 0.000 0.593 69 E N -1.085 118.980 120.200 -0.224 0.000 2.265 69 E HA -0.224 4.069 4.350 -0.096 0.000 0.196 69 E C 0.132 176.540 176.600 -0.321 0.000 0.996 69 E CA 1.405 57.618 56.400 -0.311 0.000 0.832 69 E CB -0.659 28.782 29.700 -0.432 0.000 0.756 69 E HN 0.729 nan 8.360 nan 0.000 0.491 70 H N -0.092 118.980 119.070 0.004 0.000 2.529 70 H HA 0.121 4.620 4.556 -0.096 0.000 0.277 70 H C -0.146 175.198 175.328 0.025 0.000 1.004 70 H CA 0.269 56.321 56.048 0.007 0.000 1.167 70 H CB 0.563 30.322 29.762 -0.005 0.000 1.445 70 H HN 0.081 nan 8.280 nan 0.000 0.554 71 D N 0.152 120.611 120.400 0.100 0.000 3.068 71 D HA -0.165 4.418 4.640 -0.096 0.000 0.218 71 D C -0.692 175.678 176.300 0.116 0.000 1.145 71 D CA 0.288 54.340 54.000 0.088 0.000 0.896 71 D CB -1.403 39.434 40.800 0.061 0.000 1.105 71 D HN 0.135 nan 8.370 nan 0.000 0.423 72 V N 0.729 120.748 119.914 0.176 0.000 2.686 72 V HA 0.421 4.484 4.120 -0.096 0.000 0.295 72 V C 1.210 177.473 176.094 0.283 0.000 1.055 72 V CA 0.260 62.691 62.300 0.219 0.000 1.050 72 V CB 1.470 33.445 31.823 0.253 0.000 0.984 72 V HN 0.085 nan 8.190 nan 0.000 0.482 73 R N 3.954 124.534 120.500 0.133 0.000 2.854 73 R HA 0.742 5.024 4.340 -0.096 0.000 0.271 73 R C -1.265 174.886 176.300 -0.249 0.000 0.994 73 R CA -0.843 55.211 56.100 -0.077 0.000 0.945 73 R CB 2.427 32.684 30.300 -0.071 0.000 1.194 73 R HN 0.571 nan 8.270 nan 0.000 0.476 74 I N 1.073 121.341 120.570 -0.504 0.000 2.476 74 I HA 0.170 4.282 4.170 -0.096 0.000 0.281 74 I C -0.363 175.545 176.117 -0.348 0.000 1.040 74 I CA -0.419 60.630 61.300 -0.418 0.000 1.094 74 I CB 1.996 39.661 38.000 -0.559 0.000 1.219 74 I HN 0.459 nan 8.210 nan 0.000 0.450 75 S N 3.547 119.118 115.700 -0.214 0.000 2.616 75 S HA 0.418 4.830 4.470 -0.096 0.000 0.277 75 S C 0.403 174.898 174.600 -0.175 0.000 1.234 75 S CA 0.207 58.301 58.200 -0.178 0.000 1.028 75 S CB 0.632 63.776 63.200 -0.093 0.000 0.988 75 S HN 0.774 nan 8.310 nan 0.000 0.522 76 T N 1.407 115.841 114.554 -0.199 0.000 4.047 76 T HA -0.131 4.161 4.350 -0.096 0.000 0.362 76 T C 0.613 175.160 174.700 -0.255 0.000 0.757 76 T CA 0.778 62.745 62.100 -0.221 0.000 1.975 76 T CB -2.658 66.131 68.868 -0.133 0.000 1.820 76 T HN 1.294 nan 8.240 nan 0.000 0.851 77 V N -0.839 118.908 119.914 -0.278 0.000 3.608 77 V HA 0.047 4.109 4.120 -0.096 0.000 0.269 77 V C 2.376 178.362 176.094 -0.179 0.000 1.245 77 V CA 1.074 63.228 62.300 -0.243 0.000 1.138 77 V CB 0.008 31.632 31.823 -0.333 0.000 0.841 77 V HN 0.750 nan 8.190 nan 0.000 0.451 78 E N 1.344 121.418 120.200 -0.210 0.000 2.118 78 E HA -0.312 3.981 4.350 -0.096 0.000 0.195 78 E C 1.820 178.472 176.600 0.086 0.000 0.992 78 E CA 2.344 58.705 56.400 -0.065 0.000 0.804 78 E CB -0.881 28.803 29.700 -0.027 0.000 0.741 78 E HN 0.859 nan 8.360 nan 0.000 0.458 79 H N 0.208 119.310 119.070 0.054 0.000 2.372 79 H HA 0.022 4.520 4.556 -0.096 0.000 0.301 79 H C 2.276 177.636 175.328 0.054 0.000 1.065 79 H CA 0.695 56.831 56.048 0.146 0.000 1.364 79 H CB 0.126 30.073 29.762 0.307 0.000 1.406 79 H HN 0.083 nan 8.280 nan 0.000 0.521 80 L N 1.438 122.531 121.223 -0.216 0.000 2.046 80 L HA -0.149 4.134 4.340 -0.096 0.000 0.208 80 L C 1.606 178.396 176.870 -0.133 0.000 1.077 80 L CA 1.531 56.031 54.840 -0.568 0.000 0.747 80 L CB -0.616 40.946 42.059 -0.829 0.000 0.896 80 L HN 0.112 nan 8.230 nan 0.000 0.432 81 N N 0.252 118.942 118.700 -0.017 0.000 2.149 81 N HA -0.139 4.543 4.740 -0.096 0.000 0.188 81 N C 1.834 177.333 175.510 -0.019 0.000 1.019 81 N CA 1.568 54.671 53.050 0.088 0.000 0.857 81 N CB -0.464 38.125 38.487 0.171 0.000 0.997 81 N HN 0.569 nan 8.380 nan 0.000 0.426 82 A N 0.515 123.362 122.820 0.046 0.000 1.902 82 A HA 0.039 4.301 4.320 -0.096 0.000 0.217 82 A C 2.306 179.810 177.584 -0.135 0.000 1.181 82 A CA 1.832 53.880 52.037 0.018 0.000 0.623 82 A CB -0.863 18.300 19.000 0.273 0.000 0.818 82 A HN 0.309 nan 8.150 nan 0.000 0.443 83 A N -0.192 122.686 122.820 0.097 0.000 1.933 83 A HA -0.030 4.233 4.320 -0.096 0.000 0.218 83 A C 2.155 179.664 177.584 -0.124 0.000 1.175 83 A CA 1.471 53.582 52.037 0.124 0.000 0.628 83 A CB -0.569 18.613 19.000 0.304 0.000 0.814 83 A HN 0.481 nan 8.150 nan 0.000 0.444 84 L N -0.911 120.188 121.223 -0.207 0.000 2.056 84 L HA -0.169 4.114 4.340 -0.096 0.000 0.207 84 L C 3.109 179.558 176.870 -0.701 0.000 1.078 84 L CA 1.057 55.703 54.840 -0.324 0.000 0.749 84 L CB -0.638 41.307 42.059 -0.190 0.000 0.901 84 L HN 0.426 nan 8.230 nan 0.000 0.433 85 A N 0.498 122.660 122.820 -1.097 0.000 1.902 85 A HA -0.126 4.137 4.320 -0.096 0.000 0.217 85 A C 2.413 179.790 177.584 -0.344 0.000 1.181 85 A CA 1.748 53.087 52.037 -1.164 0.000 0.623 85 A CB -1.293 17.160 19.000 -0.913 0.000 0.818 85 A HN 0.439 nan 8.150 nan 0.000 0.443 86 G N -0.415 108.101 108.800 -0.473 0.000 2.422 86 G HA2 -0.105 3.798 3.960 -0.096 0.000 0.218 86 G HA3 -0.105 3.798 3.960 -0.096 0.000 0.218 86 G C 1.327 176.232 174.900 0.008 0.000 1.146 86 G CA 1.020 45.861 45.100 -0.432 0.000 0.769 86 G HN 0.452 nan 8.290 nan 0.000 0.547 87 L N 0.321 121.522 121.223 -0.037 0.000 2.607 87 L HA 0.289 4.571 4.340 -0.096 0.000 0.228 87 L C 1.805 178.598 176.870 -0.128 0.000 1.123 87 L CA 0.272 55.138 54.840 0.042 0.000 0.890 87 L CB -0.031 42.032 42.059 0.006 0.000 1.103 87 L HN 0.332 nan 8.230 nan 0.000 0.468 88 G N 1.331 109.932 108.800 -0.330 0.000 2.221 88 G HA2 -0.244 3.658 3.960 -0.096 0.000 0.265 88 G HA3 -0.244 3.658 3.960 -0.096 0.000 0.265 88 G C 0.203 174.821 174.900 -0.470 0.000 1.041 88 G CA -0.321 44.277 45.100 -0.837 0.000 0.807 88 G HN 0.184 nan 8.290 nan 0.000 0.502 89 I N 0.790 121.199 120.570 -0.269 0.000 2.533 89 I HA 0.168 4.281 4.170 -0.096 0.000 0.284 89 I C 0.805 176.891 176.117 -0.053 0.000 1.109 89 I CA -0.106 61.107 61.300 -0.144 0.000 1.412 89 I CB 0.752 38.695 38.000 -0.095 0.000 1.396 89 I HN 0.109 nan 8.210 nan 0.000 0.543 90 D N 4.120 124.452 120.400 -0.114 0.000 2.394 90 D HA 0.053 4.635 4.640 -0.096 0.000 0.226 90 D C 0.123 176.329 176.300 -0.157 0.000 0.990 90 D CA 0.858 54.767 54.000 -0.151 0.000 0.902 90 D CB 0.667 41.350 40.800 -0.195 0.000 1.038 90 D HN 0.512 nan 8.370 nan 0.000 0.499 91 N N 0.713 119.338 118.700 -0.126 0.000 2.410 91 N HA 0.477 5.160 4.740 -0.096 0.000 0.287 91 N C -0.925 174.522 175.510 -0.105 0.000 1.044 91 N CA -0.253 52.724 53.050 -0.122 0.000 0.881 91 N CB 3.052 41.476 38.487 -0.106 0.000 1.405 91 N HN 0.080 nan 8.380 nan 0.000 0.490 92 I N 1.520 122.018 120.570 -0.121 0.000 2.771 92 I HA 0.308 4.421 4.170 -0.096 0.000 0.291 92 I C -1.712 174.321 176.117 -0.142 0.000 1.527 92 I CA -0.701 60.530 61.300 -0.114 0.000 1.024 92 I CB 1.811 39.747 38.000 -0.106 0.000 1.388 92 I HN 0.243 nan 8.210 nan 0.000 0.447 93 I N 7.616 128.123 120.570 -0.105 0.000 2.321 93 I HA 0.409 4.522 4.170 -0.096 0.000 0.291 93 I C -0.220 175.844 176.117 -0.089 0.000 0.998 93 I CA -0.396 60.844 61.300 -0.099 0.000 1.227 93 I CB 1.042 39.010 38.000 -0.053 0.000 1.368 93 I HN 0.360 nan 8.210 nan 0.000 0.466 94 I N 6.245 126.743 120.570 -0.119 0.000 2.355 94 I HA 0.273 4.386 4.170 -0.096 0.000 0.288 94 I C 0.223 176.354 176.117 0.022 0.000 0.999 94 I CA -0.295 60.970 61.300 -0.059 0.000 1.163 94 I CB 1.066 39.004 38.000 -0.102 0.000 1.316 94 I HN 0.490 nan 8.210 nan 0.000 0.454 95 E N 6.157 126.379 120.200 0.037 0.000 2.166 95 E HA 0.607 4.900 4.350 -0.096 0.000 0.275 95 E C -1.047 175.591 176.600 0.063 0.000 0.941 95 E CA -0.804 55.631 56.400 0.058 0.000 0.784 95 E CB 2.710 32.436 29.700 0.043 0.000 1.115 95 E HN 0.409 nan 8.360 nan 0.000 0.399 96 V N 0.360 120.316 119.914 0.071 0.000 2.789 96 V HA 0.414 4.477 4.120 -0.096 0.000 0.311 96 V C -0.117 176.009 176.094 0.054 0.000 1.073 96 V CA -1.104 61.230 62.300 0.058 0.000 0.921 96 V CB 1.865 33.716 31.823 0.046 0.000 1.009 96 V HN 0.744 nan 8.190 nan 0.000 0.426 97 N N 1.666 120.393 118.700 0.045 0.000 2.320 97 N HA 0.609 5.292 4.740 -0.096 0.000 0.237 97 N C -0.232 175.299 175.510 0.034 0.000 1.129 97 N CA 0.409 53.483 53.050 0.040 0.000 0.854 97 N CB 0.922 39.430 38.487 0.034 0.000 1.083 97 N HN 1.323 nan 8.380 nan 0.000 0.504 98 A N -0.096 122.744 122.820 0.033 0.000 2.586 98 A HA 0.618 4.880 4.320 -0.096 0.000 0.290 98 A C -2.737 174.856 177.584 0.014 0.000 1.086 98 A CA -1.073 50.978 52.037 0.024 0.000 0.665 98 A CB 0.809 19.821 19.000 0.020 0.000 1.279 98 A HN -0.016 nan 8.150 nan 0.000 0.423 99 P HA 0.189 nan 4.420 nan 0.000 0.256 99 P C -0.394 176.877 177.300 -0.047 0.000 1.335 99 P CA 0.909 63.999 63.100 -0.017 0.000 0.808 99 P CB 0.089 31.785 31.700 -0.007 0.000 1.305 100 E N -1.227 118.952 120.200 -0.034 0.000 2.363 100 E HA 0.268 4.561 4.350 -0.096 0.000 0.281 100 E C -1.136 175.450 176.600 -0.023 0.000 0.953 100 E CA -0.821 55.553 56.400 -0.044 0.000 0.778 100 E CB 1.966 31.655 29.700 -0.019 0.000 1.220 100 E HN -0.374 nan 8.360 nan 0.000 0.431 101 V N 4.660 124.550 119.914 -0.039 0.000 2.715 101 V HA 0.213 4.276 4.120 -0.096 0.000 0.299 101 V C -1.895 174.239 176.094 0.066 0.000 1.054 101 V CA -0.997 61.305 62.300 0.004 0.000 1.077 101 V CB 0.682 32.470 31.823 -0.059 0.000 0.972 101 V HN 0.615 nan 8.190 nan 0.000 0.484 102 P HA 0.092 nan 4.420 nan 0.000 0.271 102 P C 0.563 177.985 177.300 0.203 0.000 1.218 102 P CA -0.113 63.069 63.100 0.137 0.000 0.780 102 P CB 1.040 32.824 31.700 0.139 0.000 0.901 103 I N 2.732 123.370 120.570 0.113 0.000 2.876 103 I HA -0.123 3.990 4.170 -0.096 0.000 0.264 103 I C 1.358 177.539 176.117 0.107 0.000 1.204 103 I CA 0.849 62.229 61.300 0.133 0.000 1.485 103 I CB -0.563 37.457 38.000 0.034 0.000 1.103 103 I HN 0.241 nan 8.210 nan 0.000 0.446 104 M N 0.593 120.209 119.600 0.028 0.000 7.319 104 M HA -0.336 4.086 4.480 -0.096 0.000 0.321 104 M C 1.165 177.428 176.300 -0.062 0.000 0.480 104 M CA 2.252 57.511 55.300 -0.069 0.000 1.311 104 M CB -2.412 30.047 32.600 -0.236 0.000 0.421 104 M HN 0.499 nan 8.290 nan 0.000 0.817 105 D N 0.946 121.289 120.400 -0.095 0.000 2.328 105 D HA 0.367 4.950 4.640 -0.096 0.000 0.221 105 D C 1.323 177.587 176.300 -0.061 0.000 1.072 105 D CA 1.318 55.271 54.000 -0.078 0.000 0.850 105 D CB -0.264 40.477 40.800 -0.099 0.000 0.922 105 D HN 1.157 nan 8.370 nan 0.000 0.516 106 G N -0.053 108.736 108.800 -0.018 0.000 2.176 106 G HA2 -0.281 3.621 3.960 -0.096 0.000 0.253 106 G HA3 -0.281 3.621 3.960 -0.096 0.000 0.253 106 G C 0.438 175.286 174.900 -0.087 0.000 0.979 106 G CA 0.583 45.676 45.100 -0.012 0.000 0.641 106 G HN 0.861 nan 8.290 nan 0.000 0.530 107 S N -1.182 114.491 115.700 -0.046 0.000 2.776 107 S HA 0.862 5.275 4.470 -0.096 0.000 0.306 107 S C 1.254 175.902 174.600 0.081 0.000 1.114 107 S CA 0.308 58.488 58.200 -0.033 0.000 0.973 107 S CB 1.724 64.913 63.200 -0.018 0.000 1.250 107 S HN 1.569 nan 8.310 nan 0.000 0.549 108 A N 0.194 123.094 122.820 0.133 0.000 2.267 108 A HA 0.325 4.588 4.320 -0.096 0.000 0.213 108 A C 2.015 179.738 177.584 0.232 0.000 1.192 108 A CA 0.746 52.996 52.037 0.356 0.000 0.851 108 A CB -0.998 18.252 19.000 0.416 0.000 0.881 108 A HN 0.792 nan 8.150 nan 0.000 0.494 109 S N 0.997 116.734 115.700 0.062 0.000 2.370 109 S HA -0.085 4.327 4.470 -0.096 0.000 0.226 109 S C -0.321 174.281 174.600 0.003 0.000 1.033 109 S CA 1.865 60.085 58.200 0.034 0.000 1.011 109 S CB -0.736 62.456 63.200 -0.013 0.000 0.852 109 S HN 0.418 nan 8.310 nan 0.000 0.457 110 P HA -0.022 nan 4.420 nan 0.000 0.218 110 P C 0.763 177.958 177.300 -0.174 0.000 1.149 110 P CA 1.083 64.035 63.100 -0.247 0.000 0.817 110 P CB -0.160 31.251 31.700 -0.481 0.000 0.785 111 F N -1.316 118.719 119.950 0.142 0.000 2.163 111 F HA -0.126 4.343 4.527 -0.096 0.000 0.297 111 F C 2.331 178.215 175.800 0.139 0.000 1.094 111 F CA 0.540 58.623 58.000 0.138 0.000 1.290 111 F CB -1.387 37.694 39.000 0.134 0.000 1.017 111 F HN -0.302 nan 8.300 nan 0.000 0.483 112 V N -0.071 120.030 119.914 0.312 0.000 2.282 112 V HA -0.375 3.687 4.120 -0.096 0.000 0.249 112 V C 2.113 178.311 176.094 0.172 0.000 1.057 112 V CA 2.240 64.681 62.300 0.235 0.000 1.032 112 V CB -0.944 31.017 31.823 0.230 0.000 0.645 112 V HN 0.429 nan 8.190 nan 0.000 0.447 113 Y N 0.250 120.587 120.300 0.063 0.000 2.165 113 Y HA -0.248 4.245 4.550 -0.096 0.000 0.286 113 Y C 2.226 178.152 175.900 0.042 0.000 1.155 113 Y CA 1.802 59.922 58.100 0.033 0.000 1.164 113 Y CB -0.217 38.241 38.460 -0.004 0.000 0.978 113 Y HN 0.152 nan 8.280 nan 0.000 0.513 114 L N -0.553 120.774 121.223 0.173 0.000 2.056 114 L HA -0.238 4.045 4.340 -0.096 0.000 0.207 114 L C 2.415 179.289 176.870 0.006 0.000 1.078 114 L CA 1.187 56.087 54.840 0.101 0.000 0.749 114 L CB -0.555 41.623 42.059 0.198 0.000 0.901 114 L HN 0.291 nan 8.230 nan 0.000 0.433 115 L N -0.747 120.506 121.223 0.049 0.000 2.083 115 L HA -0.225 4.057 4.340 -0.096 0.000 0.209 115 L C 2.438 179.286 176.870 -0.038 0.000 1.083 115 L CA 1.110 55.962 54.840 0.021 0.000 0.752 115 L CB -0.423 41.666 42.059 0.052 0.000 0.899 115 L HN 0.265 nan 8.230 nan 0.000 0.433 116 L N -0.544 120.631 121.223 -0.079 0.000 2.093 116 L HA -0.218 4.064 4.340 -0.096 0.000 0.208 116 L C 2.140 178.904 176.870 -0.178 0.000 1.085 116 L CA 1.211 55.980 54.840 -0.119 0.000 0.755 116 L CB -0.531 41.449 42.059 -0.132 0.000 0.904 116 L HN 0.277 nan 8.230 nan 0.000 0.435 117 D N 0.201 120.432 120.400 -0.281 0.000 2.178 117 D HA -0.150 4.433 4.640 -0.096 0.000 0.202 117 D C 2.116 178.351 176.300 -0.108 0.000 0.974 117 D CA 1.175 55.032 54.000 -0.237 0.000 0.841 117 D CB 0.203 40.836 40.800 -0.278 0.000 0.953 117 D HN 0.241 nan 8.370 nan 0.000 0.478 118 A N -0.388 122.387 122.820 -0.076 0.000 2.066 118 A HA 0.401 4.664 4.320 -0.096 0.000 0.218 118 A C 1.324 178.887 177.584 -0.036 0.000 1.157 118 A CA 1.142 53.156 52.037 -0.038 0.000 0.670 118 A CB -0.726 18.263 19.000 -0.019 0.000 0.804 118 A HN 0.505 nan 8.150 nan 0.000 0.453 119 G N -1.450 107.323 108.800 -0.044 0.000 2.716 119 G HA2 -0.099 3.803 3.960 -0.096 0.000 0.686 119 G HA3 -0.099 3.803 3.960 -0.096 0.000 0.686 119 G C -0.573 174.312 174.900 -0.025 0.000 1.337 119 G CA -0.225 44.855 45.100 -0.033 0.000 0.829 119 G HN 0.596 nan 8.290 nan 0.000 0.599 120 I N 0.925 121.484 120.570 -0.019 0.000 2.339 120 I HA 0.446 4.558 4.170 -0.096 0.000 0.290 120 I C 0.235 176.343 176.117 -0.014 0.000 0.994 120 I CA -0.552 60.737 61.300 -0.018 0.000 1.191 120 I CB 1.783 39.776 38.000 -0.011 0.000 1.343 120 I HN 0.655 nan 8.210 nan 0.000 0.458 121 E N 6.639 126.827 120.200 -0.021 0.000 2.133 121 E HA 0.268 4.561 4.350 -0.096 0.000 0.274 121 E C -0.981 175.608 176.600 -0.019 0.000 0.930 121 E CA -0.442 55.948 56.400 -0.017 0.000 0.770 121 E CB 0.975 30.663 29.700 -0.020 0.000 1.104 121 E HN 0.417 nan 8.360 nan 0.000 0.403 122 E N 4.215 124.410 120.200 -0.008 0.000 2.227 122 E HA 0.266 4.558 4.350 -0.096 0.000 0.282 122 E C -0.337 176.260 176.600 -0.006 0.000 1.015 122 E CA -0.420 55.978 56.400 -0.004 0.000 0.823 122 E CB 1.209 30.918 29.700 0.015 0.000 1.081 122 E HN 0.501 nan 8.360 nan 0.000 0.396 123 L N 2.221 123.437 121.223 -0.013 0.000 2.365 123 L HA 0.283 4.566 4.340 -0.096 0.000 0.267 123 L C 0.952 177.819 176.870 -0.004 0.000 1.033 123 L CA -0.845 53.986 54.840 -0.014 0.000 0.802 123 L CB 0.609 42.652 42.059 -0.028 0.000 1.267 123 L HN 0.416 nan 8.230 nan 0.000 0.457 124 N N 0.123 118.820 118.700 -0.005 0.000 2.375 124 N HA 0.102 4.785 4.740 -0.096 0.000 0.220 124 N C -0.868 174.642 175.510 0.001 0.000 1.170 124 N CA 0.105 53.156 53.050 0.002 0.000 0.833 124 N CB 0.314 38.801 38.487 0.001 0.000 1.069 124 N HN 0.384 nan 8.380 nan 0.000 0.479 125 S N -0.298 115.399 115.700 -0.004 0.000 2.548 125 S HA 0.646 5.059 4.470 -0.096 0.000 0.286 125 S C -0.286 174.314 174.600 0.001 0.000 1.098 125 S CA -0.859 57.337 58.200 -0.007 0.000 0.930 125 S CB 2.376 65.561 63.200 -0.025 0.000 1.070 125 S HN 0.283 nan 8.310 nan 0.000 0.480 126 A N 2.279 125.105 122.820 0.010 0.000 2.477 126 A HA 0.329 4.592 4.320 -0.096 0.000 0.246 126 A C 0.247 177.839 177.584 0.014 0.000 1.078 126 A CA -0.009 52.051 52.037 0.038 0.000 0.770 126 A CB -0.040 18.987 19.000 0.044 0.000 1.011 126 A HN 0.714 nan 8.150 nan 0.000 0.494 127 K N 2.612 123.036 120.400 0.040 0.000 2.339 127 K HA 0.175 4.437 4.320 -0.096 0.000 0.286 127 K C -0.457 176.104 176.600 -0.066 0.000 1.050 127 K CA -0.033 56.208 56.287 -0.076 0.000 0.956 127 K CB 0.322 32.739 32.500 -0.139 0.000 0.990 127 K HN 0.655 nan 8.250 nan 0.000 0.475 128 K N 4.106 124.442 120.400 -0.106 0.000 2.183 128 K HA 0.263 4.526 4.320 -0.096 0.000 0.274 128 K C -0.853 175.763 176.600 0.028 0.000 1.009 128 K CA -0.511 55.785 56.287 0.016 0.000 0.888 128 K CB 0.854 33.272 32.500 -0.136 0.000 1.078 128 K HN 0.344 nan 8.250 nan 0.000 0.459 129 F N 1.737 121.869 119.950 0.303 0.000 2.492 129 F HA 0.363 4.833 4.527 -0.096 0.000 0.327 129 F C 0.242 176.236 175.800 0.323 0.000 1.079 129 F CA -1.019 57.181 58.000 0.335 0.000 0.967 129 F CB 1.117 40.340 39.000 0.372 0.000 1.169 129 F HN 0.247 nan 8.300 nan 0.000 0.472 130 L N 4.212 125.664 121.223 0.382 0.000 2.261 130 L HA 0.475 4.757 4.340 -0.096 0.000 0.289 130 L C -0.291 176.686 176.870 0.177 0.000 1.059 130 L CA -0.454 54.467 54.840 0.135 0.000 0.816 130 L CB 0.313 42.310 42.059 -0.102 0.000 1.191 130 L HN 0.664 nan 8.230 nan 0.000 0.431 131 R N 5.289 125.911 120.500 0.204 0.000 2.338 131 R HA 0.415 4.697 4.340 -0.096 0.000 0.317 131 R C -1.095 175.322 176.300 0.195 0.000 0.968 131 R CA -0.798 55.423 56.100 0.201 0.000 0.849 131 R CB 0.983 31.398 30.300 0.193 0.000 1.128 131 R HN 0.543 nan 8.270 nan 0.000 0.448 132 L N 5.141 126.479 121.223 0.191 0.000 2.367 132 L HA 0.156 4.438 4.340 -0.096 0.000 0.275 132 L C 0.711 177.675 176.870 0.155 0.000 1.129 132 L CA 0.655 55.611 54.840 0.193 0.000 0.839 132 L CB 1.422 43.599 42.059 0.197 0.000 1.133 132 L HN 0.870 nan 8.230 nan 0.000 0.453 133 K N 1.751 122.231 120.400 0.134 0.000 2.370 133 K HA 0.215 4.478 4.320 -0.096 0.000 0.194 133 K C 0.036 176.682 176.600 0.076 0.000 1.070 133 K CA 0.126 56.463 56.287 0.083 0.000 0.998 133 K CB 1.082 33.605 32.500 0.038 0.000 0.911 133 K HN 0.611 nan 8.250 nan 0.000 0.533 134 E N 0.122 120.377 120.200 0.092 0.000 2.431 134 E HA 0.268 4.561 4.350 -0.096 0.000 0.268 134 E C -1.094 175.561 176.600 0.092 0.000 0.953 134 E CA -0.721 55.725 56.400 0.077 0.000 0.810 134 E CB 2.108 31.844 29.700 0.060 0.000 1.369 134 E HN -0.214 nan 8.360 nan 0.000 0.440 135 T N 1.031 115.628 114.554 0.071 0.000 2.799 135 T HA 0.419 4.712 4.350 -0.096 0.000 0.286 135 T C -0.668 174.072 174.700 0.067 0.000 0.973 135 T CA -0.488 61.654 62.100 0.071 0.000 1.035 135 T CB 0.781 69.674 68.868 0.043 0.000 0.932 135 T HN 0.086 nan 8.240 nan 0.000 0.469 136 V N 4.163 124.128 119.914 0.084 0.000 2.588 136 V HA 0.632 4.694 4.120 -0.096 0.000 0.304 136 V C -0.033 176.109 176.094 0.079 0.000 1.042 136 V CA -0.978 61.370 62.300 0.081 0.000 0.877 136 V CB 1.876 33.760 31.823 0.101 0.000 0.996 136 V HN 0.757 nan 8.190 nan 0.000 0.425 137 R N 3.383 123.919 120.500 0.061 0.000 2.628 137 R HA 0.863 5.146 4.340 -0.096 0.000 0.288 137 R C -1.478 174.867 176.300 0.076 0.000 0.980 137 R CA -0.429 55.711 56.100 0.067 0.000 0.891 137 R CB 2.300 32.607 30.300 0.012 0.000 1.188 137 R HN 0.674 nan 8.270 nan 0.000 0.450 138 V N -0.567 119.413 119.914 0.111 0.000 3.001 138 V HA 0.715 4.777 4.120 -0.096 0.000 0.314 138 V C -0.874 175.304 176.094 0.141 0.000 1.099 138 V CA -0.779 61.585 62.300 0.106 0.000 0.989 138 V CB 2.101 33.986 31.823 0.103 0.000 1.040 138 V HN 0.908 nan 8.190 nan 0.000 0.434 139 E N 0.876 121.147 120.200 0.117 0.000 2.367 139 E HA 0.603 4.895 4.350 -0.096 0.000 0.273 139 E C -1.899 174.763 176.600 0.103 0.000 0.903 139 E CA -0.603 55.881 56.400 0.140 0.000 0.764 139 E CB 2.597 32.367 29.700 0.117 0.000 1.252 139 E HN 0.895 nan 8.360 nan 0.000 0.446 140 D N 0.985 121.448 120.400 0.106 0.000 2.323 140 D HA 0.332 4.914 4.640 -0.096 0.000 0.242 140 D C 0.416 176.762 176.300 0.076 0.000 1.347 140 D CA 0.699 54.745 54.000 0.075 0.000 0.988 140 D CB 0.618 41.455 40.800 0.062 0.000 1.314 140 D HN 0.658 nan 8.370 nan 0.000 0.564 141 G N 4.593 113.435 108.800 0.069 0.000 2.565 141 G HA2 -0.356 3.546 3.960 -0.096 0.000 0.295 141 G HA3 -0.356 3.546 3.960 -0.096 0.000 0.295 141 G C 0.787 175.748 174.900 0.102 0.000 1.165 141 G CA 0.704 45.845 45.100 0.068 0.000 0.977 141 G HN 0.593 nan 8.290 nan 0.000 0.546 142 D N 1.568 122.040 120.400 0.120 0.000 2.348 142 D HA 0.105 4.687 4.640 -0.096 0.000 0.211 142 D C 0.947 177.434 176.300 0.311 0.000 0.998 142 D CA 0.833 54.952 54.000 0.198 0.000 0.873 142 D CB -0.112 40.809 40.800 0.202 0.000 0.925 142 D HN 0.656 nan 8.370 nan 0.000 0.524 143 K N 0.946 121.459 120.400 0.189 0.000 2.270 143 K HA 0.316 4.578 4.320 -0.096 0.000 0.276 143 K C 0.015 176.743 176.600 0.213 0.000 1.023 143 K CA -0.315 56.039 56.287 0.112 0.000 0.955 143 K CB 0.832 33.339 32.500 0.012 0.000 0.975 143 K HN 0.264 nan 8.250 nan 0.000 0.471 144 W N -0.505 120.826 121.300 0.052 0.000 3.118 144 W HA 0.735 5.337 4.660 -0.096 0.000 0.328 144 W C -1.782 174.683 176.519 -0.092 0.000 1.239 144 W CA -1.242 56.094 57.345 -0.015 0.000 1.176 144 W CB 1.049 30.489 29.460 -0.033 0.000 1.433 144 W HN 0.601 nan 8.180 nan 0.000 0.562 145 A N 1.510 124.470 122.820 0.233 0.000 2.517 145 A HA 0.634 4.896 4.320 -0.096 0.000 0.297 145 A C -1.703 175.950 177.584 0.114 0.000 1.050 145 A CA -0.590 51.451 52.037 0.006 0.000 0.694 145 A CB 2.464 21.492 19.000 0.046 0.000 1.277 145 A HN 0.678 nan 8.150 nan 0.000 0.400 146 E N 1.887 122.074 120.200 -0.022 0.000 2.331 146 E HA 0.661 4.954 4.350 -0.096 0.000 0.275 146 E C -1.990 174.651 176.600 0.069 0.000 0.895 146 E CA -0.548 55.892 56.400 0.066 0.000 0.753 146 E CB 1.709 31.468 29.700 0.098 0.000 1.216 146 E HN 0.638 nan 8.360 nan 0.000 0.434 147 L N 2.967 124.285 121.223 0.159 0.000 2.341 147 L HA 0.539 4.822 4.340 -0.096 0.000 0.278 147 L C -0.529 176.441 176.870 0.167 0.000 1.005 147 L CA -0.391 54.581 54.840 0.220 0.000 0.818 147 L CB 1.870 44.086 42.059 0.261 0.000 1.259 147 L HN 0.672 nan 8.230 nan 0.000 0.418 148 S N 2.444 118.250 115.700 0.177 0.000 2.661 148 S HA 0.744 5.156 4.470 -0.096 0.000 0.285 148 S C -2.989 171.731 174.600 0.201 0.000 1.138 148 S CA -1.792 56.500 58.200 0.153 0.000 0.855 148 S CB 2.032 65.297 63.200 0.109 0.000 1.136 148 S HN 0.181 nan 8.310 nan 0.000 0.484 149 P HA 0.556 nan 4.420 nan 0.000 0.271 149 P C -1.194 176.290 177.300 0.307 0.000 1.216 149 P CA 0.082 63.306 63.100 0.205 0.000 0.776 149 P CB 0.020 31.805 31.700 0.142 0.000 0.881 150 F N 2.073 122.094 119.950 0.119 0.000 2.680 150 F HA 0.276 4.746 4.527 -0.095 0.000 0.315 150 F C -1.122 174.747 175.800 0.114 0.000 1.099 150 F CA -0.916 57.149 58.000 0.109 0.000 1.033 150 F CB 1.099 40.171 39.000 0.120 0.000 1.285 150 F HN 0.070 nan 8.300 nan 0.000 0.457 151 N N 3.535 121.734 118.700 -0.836 0.000 2.895 151 N HA 0.559 5.241 4.740 -0.096 0.000 0.277 151 N C -0.015 175.082 175.510 -0.688 0.000 1.185 151 N CA 1.338 54.041 53.050 -0.578 0.000 1.106 151 N CB 0.158 38.401 38.487 -0.407 0.000 1.422 151 N HN 1.124 nan 8.380 nan 0.000 0.521 152 G N 0.686 109.331 108.800 -0.257 0.000 2.356 152 G HA2 0.136 4.038 3.960 -0.096 0.000 0.266 152 G HA3 0.136 4.038 3.960 -0.096 0.000 0.266 152 G C -2.077 173.138 174.900 0.525 0.000 1.312 152 G CA -0.875 44.285 45.100 0.100 0.000 0.922 152 G HN 0.168 nan 8.290 nan 0.000 0.480 153 F N 1.779 121.973 119.950 0.408 0.000 2.659 153 F HA 0.777 5.247 4.527 -0.095 0.000 0.342 153 F C -0.022 175.963 175.800 0.308 0.000 1.168 153 F CA -1.141 57.055 58.000 0.327 0.000 1.003 153 F CB 1.525 40.599 39.000 0.123 0.000 1.267 153 F HN 0.568 nan 8.300 nan 0.000 0.463 154 R N 5.703 126.167 120.500 -0.059 0.000 2.460 154 R HA 0.816 5.099 4.340 -0.096 0.000 0.303 154 R C -1.888 174.197 176.300 -0.358 0.000 0.968 154 R CA -0.565 55.367 56.100 -0.280 0.000 0.889 154 R CB 1.126 31.048 30.300 -0.630 0.000 1.123 154 R HN 0.670 nan 8.270 nan 0.000 0.455 155 L N 2.821 123.907 121.223 -0.227 0.000 2.362 155 L HA 0.460 4.742 4.340 -0.096 0.000 0.271 155 L C -0.846 176.051 176.870 0.046 0.000 1.002 155 L CA -0.637 54.172 54.840 -0.052 0.000 0.818 155 L CB 2.076 44.140 42.059 0.007 0.000 1.298 155 L HN 0.570 nan 8.230 nan 0.000 0.420 156 D N 1.927 122.377 120.400 0.083 0.000 2.479 156 D HA 0.320 4.902 4.640 -0.096 0.000 0.246 156 D C -1.844 174.492 176.300 0.060 0.000 1.336 156 D CA -0.138 53.892 54.000 0.051 0.000 0.967 156 D CB 1.160 41.940 40.800 -0.034 0.000 1.275 156 D HN 0.267 nan 8.370 nan 0.000 0.577 157 F N 2.020 121.995 119.950 0.042 0.000 2.520 157 F HA 0.512 4.981 4.527 -0.098 0.000 0.322 157 F C -0.396 175.406 175.800 0.004 0.000 1.103 157 F CA -0.213 57.797 58.000 0.016 0.000 0.926 157 F CB 2.111 41.175 39.000 0.107 0.000 1.154 157 F HN 0.033 nan 8.300 nan 0.000 0.453 158 T N 6.736 121.245 114.554 -0.074 0.000 2.841 158 T HA 0.595 4.887 4.350 -0.096 0.000 0.283 158 T C -0.475 174.211 174.700 -0.023 0.000 1.000 158 T CA -0.491 61.644 62.100 0.058 0.000 0.977 158 T CB 1.266 70.178 68.868 0.072 0.000 0.979 158 T HN 0.527 nan 8.240 nan 0.000 0.446 159 I N -0.458 120.132 120.570 0.033 0.000 2.910 159 I HA 0.865 4.978 4.170 -0.096 0.000 0.310 159 I C -1.016 174.940 176.117 -0.268 0.000 1.043 159 I CA -0.864 60.308 61.300 -0.213 0.000 1.053 159 I CB 2.222 40.160 38.000 -0.103 0.000 1.242 159 I HN 0.370 nan 8.210 nan 0.000 0.452 160 D N 2.376 122.471 120.400 -0.508 0.000 2.668 160 D HA 0.293 4.876 4.640 -0.096 0.000 0.247 160 D C -0.513 175.621 176.300 -0.277 0.000 1.268 160 D CA -0.263 53.591 54.000 -0.243 0.000 0.842 160 D CB 0.489 41.227 40.800 -0.104 0.000 1.399 160 D HN 0.496 nan 8.370 nan 0.000 0.530 161 F N 1.153 121.095 119.950 -0.014 0.000 2.698 161 F HA 0.181 4.649 4.527 -0.098 0.000 0.295 161 F C 1.309 177.087 175.800 -0.037 0.000 1.124 161 F CA -0.080 57.891 58.000 -0.048 0.000 1.426 161 F CB -0.048 38.932 39.000 -0.033 0.000 1.120 161 F HN 0.240 nan 8.300 nan 0.000 0.583 162 N N 1.110 119.902 118.700 0.154 0.000 2.714 162 N HA -0.282 4.401 4.740 -0.096 0.000 0.252 162 N C -0.470 175.101 175.510 0.102 0.000 1.014 162 N CA 0.742 53.850 53.050 0.097 0.000 0.735 162 N CB -1.843 36.673 38.487 0.048 0.000 0.924 162 N HN 0.407 nan 8.380 nan 0.000 0.540 163 H N -0.323 118.779 119.070 0.053 0.000 2.495 163 H HA 0.258 4.769 4.556 -0.076 0.000 0.348 163 H C -1.729 173.625 175.328 0.043 0.000 1.113 163 H CA -1.549 54.516 56.048 0.027 0.000 1.195 163 H CB 2.005 31.779 29.762 0.020 0.000 1.521 163 H HN -0.166 nan 8.280 nan 0.000 0.509 164 P HA -0.062 nan 4.420 nan 0.000 0.219 164 P C 0.901 178.316 177.300 0.191 0.000 1.146 164 P CA 1.345 64.474 63.100 0.050 0.000 0.808 164 P CB 0.181 31.889 31.700 0.013 0.000 0.779 165 A N -1.113 121.983 122.820 0.459 0.000 2.167 165 A HA 0.074 4.336 4.320 -0.096 0.000 0.214 165 A C 1.089 178.730 177.584 0.096 0.000 1.151 165 A CA 0.494 52.696 52.037 0.275 0.000 0.735 165 A CB -0.646 18.499 19.000 0.242 0.000 0.802 165 A HN 0.150 nan 8.150 nan 0.000 0.467 166 I N 0.850 121.463 120.570 0.071 0.000 2.464 166 I HA 0.152 4.264 4.170 -0.096 0.000 0.277 166 I C -0.942 175.222 176.117 0.078 0.000 1.040 166 I CA -0.737 60.545 61.300 -0.030 0.000 1.153 166 I CB 1.143 39.006 38.000 -0.227 0.000 1.274 166 I HN 0.093 nan 8.210 nan 0.000 0.469 167 D N 3.352 123.811 120.400 0.097 0.000 2.472 167 D HA -0.029 4.554 4.640 -0.096 0.000 0.237 167 D C 1.511 177.870 176.300 0.097 0.000 1.141 167 D CA 0.323 54.380 54.000 0.094 0.000 0.875 167 D CB 1.208 42.062 40.800 0.090 0.000 1.192 167 D HN 0.588 nan 8.370 nan 0.000 0.450 168 S N 1.357 117.109 115.700 0.086 0.000 2.400 168 S HA -0.252 4.161 4.470 -0.096 0.000 0.232 168 S C 1.832 176.482 174.600 0.085 0.000 1.025 168 S CA 1.116 59.366 58.200 0.083 0.000 0.993 168 S CB -0.508 62.732 63.200 0.068 0.000 0.808 168 S HN 0.517 nan 8.310 nan 0.000 0.478 169 S N 1.366 117.115 115.700 0.081 0.000 2.603 169 S HA 0.035 4.447 4.470 -0.096 0.000 0.220 169 S C 1.374 176.032 174.600 0.097 0.000 0.967 169 S CA 0.533 58.780 58.200 0.078 0.000 0.920 169 S CB -0.733 62.507 63.200 0.066 0.000 0.773 169 S HN 0.744 nan 8.310 nan 0.000 0.529 170 T N -1.620 113.004 114.554 0.116 0.000 3.176 170 T HA 0.332 4.624 4.350 -0.096 0.000 0.263 170 T C 0.860 175.659 174.700 0.166 0.000 1.021 170 T CA -0.454 61.733 62.100 0.145 0.000 0.905 170 T CB -0.071 68.892 68.868 0.158 0.000 1.057 170 T HN 0.396 nan 8.240 nan 0.000 0.558 171 Q N 0.606 120.495 119.800 0.149 0.000 2.220 171 Q HA 0.319 4.602 4.340 -0.096 0.000 0.205 171 Q C 0.377 176.478 176.000 0.169 0.000 0.865 171 Q CA -0.159 55.738 55.803 0.157 0.000 0.960 171 Q CB 0.712 29.525 28.738 0.125 0.000 1.097 171 Q HN 0.433 nan 8.270 nan 0.000 0.493 172 R N 0.044 120.649 120.500 0.174 0.000 2.686 172 R HA 0.423 4.705 4.340 -0.096 0.000 0.283 172 R C -2.095 174.344 176.300 0.232 0.000 0.978 172 R CA -0.552 55.656 56.100 0.181 0.000 0.897 172 R CB 1.495 31.861 30.300 0.111 0.000 1.192 172 R HN -0.047 nan 8.270 nan 0.000 0.457 173 Y N 2.091 122.448 120.300 0.096 0.000 2.470 173 Y HA 0.494 4.986 4.550 -0.097 0.000 0.341 173 Y C -1.194 174.743 175.900 0.061 0.000 1.021 173 Y CA -0.685 57.451 58.100 0.060 0.000 1.025 173 Y CB 1.972 40.454 38.460 0.037 0.000 1.266 173 Y HN 0.529 nan 8.280 nan 0.000 0.448 174 R N 4.661 124.976 120.500 -0.307 0.000 2.621 174 R HA 0.732 5.014 4.340 -0.096 0.000 0.292 174 R C -2.110 174.075 176.300 -0.191 0.000 0.969 174 R CA -1.174 54.836 56.100 -0.150 0.000 0.887 174 R CB 2.505 32.717 30.300 -0.146 0.000 1.180 174 R HN 0.562 nan 8.270 nan 0.000 0.450 175 L N 1.801 123.015 121.223 -0.014 0.000 2.470 175 L HA 0.391 4.674 4.340 -0.096 0.000 0.268 175 L C -1.508 175.389 176.870 0.045 0.000 0.964 175 L CA -0.504 54.372 54.840 0.061 0.000 0.839 175 L CB 2.119 44.312 42.059 0.223 0.000 1.276 175 L HN 0.481 nan 8.230 nan 0.000 0.403 176 D N 4.714 125.149 120.400 0.059 0.000 2.365 176 D HA 0.160 4.743 4.640 -0.096 0.000 0.237 176 D C -0.606 175.806 176.300 0.186 0.000 1.190 176 D CA 0.311 54.381 54.000 0.117 0.000 0.867 176 D CB 0.520 41.383 40.800 0.104 0.000 1.050 176 D HN 0.348 nan 8.370 nan 0.000 0.491 177 F N 2.801 122.809 119.950 0.097 0.000 2.495 177 F HA 0.240 4.709 4.527 -0.097 0.000 0.365 177 F C 0.432 176.298 175.800 0.110 0.000 1.090 177 F CA -0.026 58.066 58.000 0.154 0.000 1.235 177 F CB 0.448 39.608 39.000 0.266 0.000 1.119 177 F HN 0.237 nan 8.300 nan 0.000 0.562 178 S N 3.963 119.365 115.700 -0.496 0.000 2.625 178 S HA 0.697 5.110 4.470 -0.096 0.000 0.271 178 S C 0.257 174.480 174.600 -0.629 0.000 1.161 178 S CA -0.493 57.410 58.200 -0.494 0.000 0.820 178 S CB 1.080 64.152 63.200 -0.213 0.000 1.137 178 S HN 0.937 nan 8.310 nan 0.000 0.470 179 A N 0.690 123.285 122.820 -0.374 0.000 1.933 179 A HA -0.075 4.187 4.320 -0.096 0.000 0.218 179 A C 1.665 179.220 177.584 -0.048 0.000 1.175 179 A CA 2.341 54.302 52.037 -0.127 0.000 0.628 179 A CB -1.456 17.586 19.000 0.069 0.000 0.814 179 A HN 0.957 nan 8.150 nan 0.000 0.444 180 D N -0.176 120.184 120.400 -0.067 0.000 2.084 180 D HA -0.166 4.416 4.640 -0.096 0.000 0.194 180 D C 2.369 178.653 176.300 -0.028 0.000 0.990 180 D CA 2.233 56.217 54.000 -0.026 0.000 0.826 180 D CB -0.049 40.736 40.800 -0.025 0.000 0.971 180 D HN 0.493 nan 8.370 nan 0.000 0.453 181 S N -0.952 114.712 115.700 -0.061 0.000 2.402 181 S HA -0.156 4.256 4.470 -0.096 0.000 0.229 181 S C 2.074 176.660 174.600 -0.023 0.000 1.021 181 S CA 0.522 58.704 58.200 -0.031 0.000 0.974 181 S CB -0.876 62.316 63.200 -0.013 0.000 0.800 181 S HN 0.396 nan 8.310 nan 0.000 0.484 182 F N 2.777 122.600 119.950 -0.213 0.000 2.075 182 F HA -0.038 4.431 4.527 -0.095 0.000 0.297 182 F C 2.226 177.994 175.800 -0.054 0.000 1.113 182 F CA 1.587 59.506 58.000 -0.136 0.000 1.218 182 F CB -0.671 38.194 39.000 -0.225 0.000 0.984 182 F HN 0.074 nan 8.300 nan 0.000 0.472 183 V N 1.119 121.020 119.914 -0.022 0.000 2.295 183 V HA -0.302 3.760 4.120 -0.096 0.000 0.246 183 V C 2.514 178.537 176.094 -0.119 0.000 1.049 183 V CA 2.423 64.676 62.300 -0.078 0.000 1.024 183 V CB -0.718 31.148 31.823 0.071 0.000 0.648 183 V HN 0.300 nan 8.190 nan 0.000 0.447 184 R N -0.518 119.945 120.500 -0.061 0.000 2.073 184 R HA -0.108 4.175 4.340 -0.096 0.000 0.229 184 R C 2.326 178.608 176.300 -0.030 0.000 1.120 184 R CA 1.476 57.566 56.100 -0.017 0.000 0.967 184 R CB -0.212 30.093 30.300 0.009 0.000 0.862 184 R HN 0.597 nan 8.270 nan 0.000 0.436 185 Q N -0.734 118.993 119.800 -0.122 0.000 2.349 185 Q HA 0.118 4.401 4.340 -0.096 0.000 0.209 185 Q C 1.659 177.351 176.000 -0.513 0.000 0.920 185 Q CA 0.466 56.132 55.803 -0.229 0.000 0.901 185 Q CB 0.642 29.338 28.738 -0.071 0.000 1.021 185 Q HN 0.223 nan 8.270 nan 0.000 0.519 186 I N 0.056 120.344 120.570 -0.470 0.000 3.445 186 I HA -0.056 4.057 4.170 -0.096 0.000 0.288 186 I C 2.386 178.172 176.117 -0.551 0.000 1.198 186 I CA 0.861 61.831 61.300 -0.550 0.000 1.417 186 I CB -0.877 36.861 38.000 -0.438 0.000 1.205 186 I HN 0.091 nan 8.210 nan 0.000 0.448 187 S N 1.699 116.970 115.700 -0.716 0.000 2.419 187 S HA -0.144 4.269 4.470 -0.096 0.000 0.233 187 S C 1.923 176.422 174.600 -0.167 0.000 1.016 187 S CA 0.931 58.801 58.200 -0.549 0.000 0.974 187 S CB -0.458 62.463 63.200 -0.465 0.000 0.786 187 S HN 0.420 nan 8.310 nan 0.000 0.492 188 R N 1.388 121.856 120.500 -0.053 0.000 2.310 188 R HA 0.384 4.667 4.340 -0.096 0.000 0.202 188 R C 0.623 177.007 176.300 0.141 0.000 0.933 188 R CA 0.392 56.533 56.100 0.068 0.000 1.054 188 R CB -0.166 30.210 30.300 0.126 0.000 0.985 188 R HN 0.478 nan 8.270 nan 0.000 0.489 189 A N 2.056 124.942 122.820 0.110 0.000 2.451 189 A HA 0.188 4.450 4.320 -0.096 0.000 0.266 189 A C -0.075 177.595 177.584 0.143 0.000 1.119 189 A CA -0.147 51.965 52.037 0.125 0.000 0.786 189 A CB 0.169 19.146 19.000 -0.038 0.000 1.061 189 A HN 0.223 nan 8.150 nan 0.000 0.503 190 R N 1.136 121.634 120.500 -0.004 0.000 2.500 190 R HA 0.407 4.689 4.340 -0.096 0.000 0.275 190 R C 0.717 176.689 176.300 -0.547 0.000 1.051 190 R CA -0.314 55.685 56.100 -0.169 0.000 1.088 190 R CB 0.792 30.997 30.300 -0.159 0.000 1.063 190 R HN 0.738 nan 8.270 nan 0.000 0.511 191 T N 1.161 115.210 114.554 -0.842 0.000 2.802 191 T HA 0.311 4.603 4.350 -0.096 0.000 0.305 191 T C -0.677 173.842 174.700 -0.303 0.000 1.053 191 T CA -0.054 61.482 62.100 -0.941 0.000 1.058 191 T CB 0.216 68.840 68.868 -0.407 0.000 0.988 191 T HN 0.387 nan 8.240 nan 0.000 0.539 192 F N -0.717 119.050 119.950 -0.305 0.000 2.631 192 F HA 0.781 5.251 4.527 -0.095 0.000 0.308 192 F C -0.259 175.416 175.800 -0.209 0.000 1.097 192 F CA -1.221 56.641 58.000 -0.231 0.000 0.952 192 F CB 1.194 40.105 39.000 -0.149 0.000 1.307 192 F HN 0.741 nan 8.300 nan 0.000 0.450 193 G N 1.159 109.879 108.800 -0.132 0.000 2.638 193 G HA2 0.625 4.527 3.960 -0.096 0.000 0.302 193 G HA3 0.625 4.527 3.960 -0.096 0.000 0.302 193 G C -2.168 172.586 174.900 -0.245 0.000 1.365 193 G CA -0.861 44.145 45.100 -0.156 0.000 0.987 193 G HN 0.544 nan 8.290 nan 0.000 0.495 194 F N 2.106 122.040 119.950 -0.026 0.000 2.396 194 F HA 0.297 4.762 4.527 -0.102 0.000 0.343 194 F C 1.886 177.673 175.800 -0.023 0.000 1.104 194 F CA -1.034 56.931 58.000 -0.059 0.000 1.161 194 F CB 1.660 40.607 39.000 -0.089 0.000 1.146 194 F HN 0.205 nan 8.300 nan 0.000 0.522 195 M N 1.707 121.393 119.600 0.143 0.000 2.144 195 M HA -0.214 4.208 4.480 -0.096 0.000 0.260 195 M C 2.295 178.654 176.300 0.099 0.000 1.067 195 M CA 1.506 56.857 55.300 0.086 0.000 1.095 195 M CB -1.029 31.610 32.600 0.064 0.000 1.365 195 M HN 0.679 nan 8.290 nan 0.000 0.406 196 R N 0.306 120.875 120.500 0.116 0.000 2.091 196 R HA -0.185 4.097 4.340 -0.096 0.000 0.238 196 R C 1.517 177.885 176.300 0.113 0.000 1.136 196 R CA 1.926 58.080 56.100 0.089 0.000 0.959 196 R CB -0.058 30.272 30.300 0.050 0.000 0.856 196 R HN 0.325 nan 8.270 nan 0.000 0.437 197 D N 0.204 120.680 120.400 0.127 0.000 2.137 197 D HA -0.087 4.495 4.640 -0.096 0.000 0.202 197 D C 1.986 178.382 176.300 0.160 0.000 0.970 197 D CA 1.062 55.138 54.000 0.127 0.000 0.837 197 D CB -0.140 40.741 40.800 0.136 0.000 0.981 197 D HN 0.311 nan 8.370 nan 0.000 0.475 198 I N 1.220 121.862 120.570 0.120 0.000 2.208 198 I HA -0.259 3.853 4.170 -0.096 0.000 0.245 198 I C 2.230 178.401 176.117 0.089 0.000 1.097 198 I CA 1.260 62.610 61.300 0.083 0.000 1.363 198 I CB -0.176 37.838 38.000 0.024 0.000 1.051 198 I HN -0.017 nan 8.210 nan 0.000 0.413 199 E N -0.177 120.081 120.200 0.097 0.000 2.072 199 E HA -0.259 4.034 4.350 -0.096 0.000 0.191 199 E C 2.093 178.754 176.600 0.103 0.000 0.985 199 E CA 1.258 57.707 56.400 0.081 0.000 0.801 199 E CB -0.223 29.522 29.700 0.074 0.000 0.750 199 E HN 0.469 nan 8.360 nan 0.000 0.452 200 Y N 1.312 121.625 120.300 0.021 0.000 2.114 200 Y HA -0.257 4.236 4.550 -0.096 0.000 0.282 200 Y C 1.879 177.788 175.900 0.015 0.000 1.165 200 Y CA 1.580 59.690 58.100 0.018 0.000 1.148 200 Y CB -0.028 38.446 38.460 0.022 0.000 0.972 200 Y HN -0.032 nan 8.280 nan 0.000 0.504 201 L N -0.561 120.778 121.223 0.195 0.000 2.131 201 L HA -0.183 4.099 4.340 -0.096 0.000 0.206 201 L C 2.479 179.365 176.870 0.026 0.000 1.087 201 L CA 1.145 56.050 54.840 0.108 0.000 0.767 201 L CB -0.622 41.527 42.059 0.151 0.000 0.917 201 L HN 0.230 nan 8.230 nan 0.000 0.441 202 Q N -0.563 119.257 119.800 0.033 0.000 2.096 202 Q HA -0.227 4.056 4.340 -0.096 0.000 0.204 202 Q C 2.434 178.418 176.000 -0.027 0.000 0.982 202 Q CA 1.839 57.646 55.803 0.008 0.000 0.850 202 Q CB -0.167 28.576 28.738 0.009 0.000 0.901 202 Q HN 0.295 nan 8.270 nan 0.000 0.422 203 S N -0.201 115.465 115.700 -0.058 0.000 2.442 203 S HA -0.078 4.335 4.470 -0.096 0.000 0.236 203 S C 1.290 175.821 174.600 -0.116 0.000 1.007 203 S CA 0.923 59.067 58.200 -0.093 0.000 0.965 203 S CB 0.045 63.164 63.200 -0.134 0.000 0.773 203 S HN 0.234 nan 8.310 nan 0.000 0.504 204 R N -0.459 119.966 120.500 -0.126 0.000 2.468 204 R HA 0.253 4.536 4.340 -0.096 0.000 0.280 204 R C 1.151 177.415 176.300 -0.060 0.000 0.963 204 R CA 0.477 56.507 56.100 -0.115 0.000 1.083 204 R CB 0.411 30.617 30.300 -0.157 0.000 1.200 204 R HN 0.343 nan 8.270 nan 0.000 0.541 205 G N 1.189 109.966 108.800 -0.038 0.000 2.147 205 G HA2 -0.269 3.634 3.960 -0.096 0.000 0.244 205 G HA3 -0.269 3.634 3.960 -0.096 0.000 0.244 205 G C -0.016 174.888 174.900 0.006 0.000 1.005 205 G CA 0.056 45.146 45.100 -0.016 0.000 0.713 205 G HN 0.169 nan 8.290 nan 0.000 0.515 206 L N -1.909 119.327 121.223 0.021 0.000 2.347 206 L HA 0.629 4.911 4.340 -0.096 0.000 0.268 206 L C 1.908 178.861 176.870 0.138 0.000 1.019 206 L CA -0.712 54.178 54.840 0.084 0.000 0.806 206 L CB 1.348 43.429 42.059 0.037 0.000 1.339 206 L HN 0.401 nan 8.230 nan 0.000 0.463 207 C N -0.136 119.338 119.300 0.291 0.000 4.397 207 C HA -0.143 4.259 4.460 -0.096 0.000 0.291 207 C C 1.881 176.872 174.990 0.002 0.000 1.408 207 C CA -0.044 59.033 59.018 0.097 0.000 1.971 207 C CB -2.987 24.792 27.740 0.066 0.000 1.258 207 C HN 0.654 nan 8.230 nan 0.000 0.795 208 L N 0.216 121.449 121.223 0.017 0.000 2.201 208 L HA -0.012 4.270 4.340 -0.096 0.000 0.212 208 L C 2.305 179.156 176.870 -0.031 0.000 1.105 208 L CA 2.082 56.919 54.840 -0.005 0.000 0.775 208 L CB -0.378 41.686 42.059 0.008 0.000 0.913 208 L HN 0.672 nan 8.230 nan 0.000 0.440 209 G N -0.418 108.349 108.800 -0.055 0.000 3.337 209 G HA2 0.209 4.111 3.960 -0.096 0.000 0.246 209 G HA3 0.209 4.111 3.960 -0.096 0.000 0.246 209 G C 0.708 175.552 174.900 -0.093 0.000 1.131 209 G CA 0.097 45.158 45.100 -0.065 0.000 0.773 209 G HN 0.331 nan 8.290 nan 0.000 0.544 210 G N 0.511 109.244 108.800 -0.112 0.000 2.441 210 G HA2 0.445 4.347 3.960 -0.096 0.000 0.243 210 G HA3 0.445 4.347 3.960 -0.096 0.000 0.243 210 G C 0.127 174.941 174.900 -0.144 0.000 1.281 210 G CA 0.804 45.819 45.100 -0.140 0.000 0.854 210 G HN 0.969 nan 8.290 nan 0.000 0.560 211 S N 0.614 116.214 115.700 -0.167 0.000 2.611 211 S HA 0.412 4.825 4.470 -0.096 0.000 0.268 211 S C 0.247 174.734 174.600 -0.188 0.000 1.156 211 S CA -0.735 57.362 58.200 -0.171 0.000 0.817 211 S CB 0.586 63.750 63.200 -0.061 0.000 1.122 211 S HN 0.257 nan 8.310 nan 0.000 0.466 212 F N 1.312 121.236 119.950 -0.042 0.000 2.333 212 F HA 0.045 4.512 4.527 -0.099 0.000 0.300 212 F C 1.775 177.540 175.800 -0.059 0.000 1.083 212 F CA 1.127 59.098 58.000 -0.049 0.000 1.395 212 F CB -0.276 38.699 39.000 -0.041 0.000 1.056 212 F HN 0.572 nan 8.300 nan 0.000 0.529 213 D N -1.311 119.146 120.400 0.094 0.000 2.347 213 D HA -0.060 4.523 4.640 -0.096 0.000 0.215 213 D C 1.949 178.239 176.300 -0.016 0.000 0.976 213 D CA 0.979 54.996 54.000 0.028 0.000 0.884 213 D CB -0.202 40.604 40.800 0.010 0.000 0.915 213 D HN 0.442 nan 8.370 nan 0.000 0.526 214 C N -1.403 117.877 119.300 -0.033 0.000 3.642 214 C HA 0.833 5.235 4.460 -0.096 0.000 0.305 214 C C 0.583 175.528 174.990 -0.075 0.000 1.492 214 C CA -0.359 58.627 59.018 -0.054 0.000 1.809 214 C CB -0.312 27.396 27.740 -0.053 0.000 2.639 214 C HN 0.073 nan 8.230 nan 0.000 0.672 215 A N 0.713 123.486 122.820 -0.078 0.000 2.589 215 A HA 0.701 4.964 4.320 -0.096 0.000 0.296 215 A C -1.014 176.531 177.584 -0.065 0.000 1.062 215 A CA -0.438 51.538 52.037 -0.102 0.000 0.686 215 A CB 0.504 19.423 19.000 -0.134 0.000 1.282 215 A HN 0.383 nan 8.150 nan 0.000 0.404 216 I N 1.786 122.316 120.570 -0.067 0.000 2.517 216 I HA 0.241 4.354 4.170 -0.096 0.000 0.285 216 I C -0.393 175.712 176.117 -0.021 0.000 1.106 216 I CA -0.130 61.149 61.300 -0.034 0.000 1.402 216 I CB 1.014 38.952 38.000 -0.104 0.000 1.399 216 I HN 0.289 nan 8.210 nan 0.000 0.535 217 V N 7.882 127.806 119.914 0.016 0.000 2.370 217 V HA 0.290 4.352 4.120 -0.096 0.000 0.283 217 V C 0.021 176.113 176.094 -0.002 0.000 1.023 217 V CA -0.612 61.667 62.300 -0.034 0.000 0.857 217 V CB 1.637 33.407 31.823 -0.089 0.000 0.985 217 V HN 0.400 nan 8.190 nan 0.000 0.443 218 V N 5.128 124.964 119.914 -0.130 0.000 2.357 218 V HA 0.392 4.455 4.120 -0.096 0.000 0.284 218 V C 0.082 176.178 176.094 0.003 0.000 1.018 218 V CA -0.730 61.481 62.300 -0.148 0.000 0.841 218 V CB 1.509 32.993 31.823 -0.565 0.000 0.991 218 V HN 0.978 nan 8.190 nan 0.000 0.437 219 D N 2.707 123.164 120.400 0.094 0.000 2.469 219 D HA 0.075 4.658 4.640 -0.096 0.000 0.278 219 D C 0.648 177.038 176.300 0.150 0.000 1.231 219 D CA -0.392 53.670 54.000 0.104 0.000 1.075 219 D CB 0.733 41.582 40.800 0.081 0.000 1.121 219 D HN 0.318 nan 8.370 nan 0.000 0.571 220 D N -1.343 118.995 120.400 -0.104 0.000 2.190 220 D HA -0.177 4.405 4.640 -0.096 0.000 0.200 220 D C 1.032 177.039 176.300 -0.488 0.000 0.992 220 D CA 1.541 55.288 54.000 -0.422 0.000 0.854 220 D CB -0.192 40.013 40.800 -0.991 0.000 0.936 220 D HN 0.433 nan 8.370 nan 0.000 0.462 221 Y N -0.721 119.651 120.300 0.120 0.000 2.426 221 Y HA 0.288 4.833 4.550 -0.008 0.000 0.249 221 Y C 0.672 176.659 175.900 0.145 0.000 1.103 221 Y CA -0.303 57.834 58.100 0.062 0.000 1.256 221 Y CB 0.625 39.105 38.460 0.034 0.000 1.208 221 Y HN -0.133 nan 8.280 nan 0.000 0.519 222 R N -2.011 118.679 120.500 0.317 0.000 2.753 222 R HA 0.468 4.751 4.340 -0.096 0.000 0.272 222 R C -1.764 174.633 176.300 0.162 0.000 1.034 222 R CA -0.898 55.339 56.100 0.228 0.000 0.869 222 R CB 0.803 31.209 30.300 0.177 0.000 1.264 222 R HN -0.231 nan 8.270 nan 0.000 0.481 223 V N 2.792 122.779 119.914 0.121 0.000 2.599 223 V HA 0.014 4.077 4.120 -0.096 0.000 0.300 223 V C 1.490 177.642 176.094 0.096 0.000 1.034 223 V CA 0.204 62.562 62.300 0.097 0.000 1.115 223 V CB 0.734 32.614 31.823 0.096 0.000 0.934 223 V HN 0.618 nan 8.190 nan 0.000 0.485 224 L N 3.208 124.510 121.223 0.132 0.000 2.446 224 L HA 0.124 4.406 4.340 -0.096 0.000 0.219 224 L C 0.706 177.574 176.870 -0.003 0.000 1.116 224 L CA 0.068 54.981 54.840 0.122 0.000 0.844 224 L CB -0.227 41.994 42.059 0.269 0.000 0.970 224 L HN 0.654 nan 8.230 nan 0.000 0.457 225 N N 1.268 120.002 118.700 0.058 0.000 2.447 225 N HA -0.096 4.586 4.740 -0.096 0.000 0.263 225 N C 1.075 176.514 175.510 -0.118 0.000 1.226 225 N CA 0.166 53.179 53.050 -0.060 0.000 0.906 225 N CB 0.525 39.038 38.487 0.044 0.000 1.060 225 N HN 0.129 nan 8.380 nan 0.000 0.468 226 E N 1.652 121.732 120.200 -0.199 0.000 2.048 226 E HA -0.325 3.968 4.350 -0.096 0.000 0.202 226 E C 0.272 176.816 176.600 -0.094 0.000 1.021 226 E CA 1.475 57.787 56.400 -0.146 0.000 0.825 226 E CB 0.070 29.674 29.700 -0.160 0.000 0.756 226 E HN 0.561 nan 8.360 nan 0.000 0.454 227 D N -0.503 119.842 120.400 -0.092 0.000 2.325 227 D HA 0.132 4.715 4.640 -0.096 0.000 0.234 227 D C 0.506 176.760 176.300 -0.077 0.000 1.122 227 D CA 0.856 54.808 54.000 -0.080 0.000 0.850 227 D CB -0.005 40.745 40.800 -0.084 0.000 0.921 227 D HN 0.463 nan 8.370 nan 0.000 0.513 228 G N -0.095 108.666 108.800 -0.066 0.000 2.547 228 G HA2 -0.280 3.623 3.960 -0.096 0.000 0.271 228 G HA3 -0.280 3.623 3.960 -0.096 0.000 0.271 228 G C -0.216 174.627 174.900 -0.095 0.000 1.209 228 G CA 0.128 45.193 45.100 -0.059 0.000 0.959 228 G HN 0.304 nan 8.290 nan 0.000 0.563 229 L N -0.010 121.147 121.223 -0.111 0.000 2.332 229 L HA 0.618 4.900 4.340 -0.096 0.000 0.269 229 L C 1.843 178.587 176.870 -0.211 0.000 1.016 229 L CA -0.945 53.793 54.840 -0.169 0.000 0.809 229 L CB 1.756 43.716 42.059 -0.164 0.000 1.280 229 L HN 0.656 nan 8.230 nan 0.000 0.447 230 R N 0.319 120.644 120.500 -0.292 0.000 2.173 230 R HA 0.223 4.505 4.340 -0.096 0.000 0.208 230 R C -0.740 175.062 176.300 -0.829 0.000 1.035 230 R CA 0.783 56.554 56.100 -0.548 0.000 1.004 230 R CB 0.240 30.160 30.300 -0.633 0.000 0.917 230 R HN 0.299 nan 8.270 nan 0.000 0.462 231 F N -1.039 118.830 119.950 -0.135 0.000 2.601 231 F HA 0.221 4.690 4.527 -0.098 0.000 0.309 231 F C 1.140 176.886 175.800 -0.090 0.000 1.089 231 F CA -1.126 56.812 58.000 -0.102 0.000 0.940 231 F CB 1.603 40.530 39.000 -0.121 0.000 1.273 231 F HN -0.251 nan 8.300 nan 0.000 0.450 232 E N 0.621 120.912 120.200 0.150 0.000 2.160 232 E HA -0.220 4.073 4.350 -0.096 0.000 0.195 232 E C 0.110 176.785 176.600 0.124 0.000 0.991 232 E CA 1.713 58.177 56.400 0.106 0.000 0.810 232 E CB 0.054 29.817 29.700 0.105 0.000 0.742 232 E HN 0.700 nan 8.360 nan 0.000 0.466 233 D N -0.615 119.864 120.400 0.132 0.000 2.894 233 D HA 0.011 4.594 4.640 -0.096 0.000 0.273 233 D C 0.702 176.997 176.300 -0.008 0.000 1.328 233 D CA -0.194 53.872 54.000 0.110 0.000 0.845 233 D CB 0.223 41.108 40.800 0.142 0.000 1.072 233 D HN 0.197 nan 8.370 nan 0.000 0.484 234 E N -0.150 120.007 120.200 -0.071 0.000 2.110 234 E HA -0.203 4.089 4.350 -0.096 0.000 0.193 234 E C 0.719 177.147 176.600 -0.286 0.000 0.988 234 E CA 0.982 57.275 56.400 -0.178 0.000 0.804 234 E CB -0.059 29.495 29.700 -0.244 0.000 0.745 234 E HN 0.281 nan 8.360 nan 0.000 0.458 235 F N 0.067 119.897 119.950 -0.200 0.000 2.069 235 F HA -0.220 4.252 4.527 -0.092 0.000 0.298 235 F C 2.453 178.200 175.800 -0.089 0.000 1.113 235 F CA 1.183 58.950 58.000 -0.388 0.000 1.214 235 F CB -1.015 37.612 39.000 -0.622 0.000 0.978 235 F HN -0.001 nan 8.300 nan 0.000 0.474 236 V N 0.559 120.554 119.914 0.135 0.000 2.515 236 V HA -0.206 3.857 4.120 -0.096 0.000 0.250 236 V C 2.398 178.431 176.094 -0.102 0.000 1.058 236 V CA 1.617 63.963 62.300 0.077 0.000 1.064 236 V CB -0.325 31.599 31.823 0.169 0.000 0.675 236 V HN 0.264 nan 8.190 nan 0.000 0.461 237 R N -0.860 119.503 120.500 -0.228 0.000 2.081 237 R HA -0.205 4.077 4.340 -0.096 0.000 0.235 237 R C 2.267 178.421 176.300 -0.245 0.000 1.131 237 R CA 1.958 57.806 56.100 -0.421 0.000 0.960 237 R CB -0.576 29.324 30.300 -0.666 0.000 0.856 237 R HN 0.693 nan 8.270 nan 0.000 0.436 238 H N 1.102 120.083 119.070 -0.148 0.000 2.389 238 H HA -0.013 4.486 4.556 -0.096 0.000 0.299 238 H C 1.745 177.043 175.328 -0.050 0.000 1.081 238 H CA 1.383 57.404 56.048 -0.046 0.000 1.345 238 H CB 0.281 30.111 29.762 0.112 0.000 1.393 238 H HN -0.116 nan 8.280 nan 0.000 0.520 239 K N 0.141 120.492 120.400 -0.082 0.000 2.097 239 K HA -0.171 4.091 4.320 -0.096 0.000 0.206 239 K C 2.298 178.496 176.600 -0.670 0.000 1.049 239 K CA 1.410 57.437 56.287 -0.433 0.000 0.933 239 K CB -0.447 31.608 32.500 -0.741 0.000 0.717 239 K HN 0.459 nan 8.250 nan 0.000 0.442 240 M N 0.690 119.977 119.600 -0.522 0.000 2.132 240 M HA -0.133 4.290 4.480 -0.096 0.000 0.263 240 M C 2.162 178.406 176.300 -0.093 0.000 1.065 240 M CA 1.157 56.334 55.300 -0.206 0.000 1.122 240 M CB -0.082 32.498 32.600 -0.033 0.000 1.365 240 M HN 0.124 nan 8.290 nan 0.000 0.411 241 L N 0.268 121.397 121.223 -0.157 0.000 2.012 241 L HA -0.304 3.979 4.340 -0.096 0.000 0.210 241 L C 1.735 178.581 176.870 -0.041 0.000 1.073 241 L CA 1.899 56.701 54.840 -0.063 0.000 0.748 241 L CB -0.613 41.291 42.059 -0.259 0.000 0.891 241 L HN 0.309 nan 8.230 nan 0.000 0.431 242 D N 0.104 120.408 120.400 -0.160 0.000 2.104 242 D HA -0.198 4.384 4.640 -0.096 0.000 0.194 242 D C 2.197 178.522 176.300 0.042 0.000 0.994 242 D CA 1.588 55.597 54.000 0.016 0.000 0.830 242 D CB -0.156 40.650 40.800 0.010 0.000 0.959 242 D HN 0.539 nan 8.370 nan 0.000 0.452 243 A N 0.564 123.372 122.820 -0.021 0.000 1.933 243 A HA -0.139 4.123 4.320 -0.096 0.000 0.218 243 A C 2.405 179.915 177.584 -0.123 0.000 1.175 243 A CA 0.892 52.882 52.037 -0.079 0.000 0.628 243 A CB -0.688 18.245 19.000 -0.111 0.000 0.814 243 A HN 0.206 nan 8.150 nan 0.000 0.444 244 I N -0.370 120.185 120.570 -0.024 0.000 2.179 244 I HA -0.214 3.898 4.170 -0.096 0.000 0.242 244 I C 2.708 178.850 176.117 0.041 0.000 1.088 244 I CA 1.256 62.576 61.300 0.034 0.000 1.357 244 I CB -0.584 37.502 38.000 0.144 0.000 1.051 244 I HN 0.396 nan 8.210 nan 0.000 0.409 245 G N 0.182 109.029 108.800 0.078 0.000 2.402 245 G HA2 -0.221 3.681 3.960 -0.096 0.000 0.216 245 G HA3 -0.221 3.681 3.960 -0.096 0.000 0.216 245 G C 1.259 176.231 174.900 0.120 0.000 1.162 245 G CA 0.832 45.997 45.100 0.109 0.000 0.777 245 G HN 0.278 nan 8.290 nan 0.000 0.539 246 D N 0.626 121.082 120.400 0.094 0.000 2.117 246 D HA -0.049 4.533 4.640 -0.096 0.000 0.198 246 D C 2.614 178.945 176.300 0.053 0.000 0.982 246 D CA 0.468 54.519 54.000 0.084 0.000 0.828 246 D CB -0.289 40.581 40.800 0.116 0.000 0.967 246 D HN 0.288 nan 8.370 nan 0.000 0.464 247 L N -0.396 120.840 121.223 0.022 0.000 2.201 247 L HA -0.096 4.186 4.340 -0.096 0.000 0.212 247 L C 1.985 178.883 176.870 0.048 0.000 1.105 247 L CA 0.327 55.169 54.840 0.003 0.000 0.775 247 L CB -0.252 41.776 42.059 -0.052 0.000 0.913 247 L HN -0.060 nan 8.230 nan 0.000 0.440 248 F N -0.038 119.868 119.950 -0.073 0.000 2.802 248 F HA -0.041 4.428 4.527 -0.096 0.000 0.300 248 F C 2.158 177.940 175.800 -0.031 0.000 1.168 248 F CA 0.469 58.428 58.000 -0.069 0.000 1.433 248 F CB -0.022 38.935 39.000 -0.072 0.000 1.115 248 F HN 0.035 nan 8.300 nan 0.000 0.582 249 M N -0.410 119.172 119.600 -0.030 0.000 2.539 249 M HA -0.157 4.266 4.480 -0.096 0.000 0.261 249 M C 2.466 178.685 176.300 -0.135 0.000 1.069 249 M CA 0.805 56.064 55.300 -0.068 0.000 1.081 249 M CB -1.974 30.607 32.600 -0.032 0.000 1.412 249 M HN 0.474 nan 8.290 nan 0.000 0.482 250 C N -1.537 117.658 119.300 -0.174 0.000 2.562 250 C HA 0.447 4.849 4.460 -0.096 0.000 0.266 250 C C 1.787 176.641 174.990 -0.227 0.000 1.382 250 C CA 0.199 59.130 59.018 -0.144 0.000 1.742 250 C CB -1.374 26.300 27.740 -0.110 0.000 1.812 250 C HN 0.718 nan 8.230 nan 0.000 0.559 251 G N 0.098 108.527 108.800 -0.617 0.000 2.162 251 G HA2 -0.174 3.728 3.960 -0.096 0.000 0.260 251 G HA3 -0.174 3.728 3.960 -0.096 0.000 0.260 251 G C -0.128 174.152 174.900 -1.034 0.000 0.976 251 G CA 0.666 45.178 45.100 -0.981 0.000 0.655 251 G HN 0.837 nan 8.290 nan 0.000 0.533 252 H N -0.294 118.481 119.070 -0.492 0.000 2.690 252 H HA 0.367 4.866 4.556 -0.096 0.000 0.368 252 H C -0.009 175.346 175.328 0.046 0.000 1.150 252 H CA -0.826 55.126 56.048 -0.159 0.000 1.174 252 H CB 1.239 31.004 29.762 0.004 0.000 1.684 252 H HN 0.216 nan 8.280 nan 0.000 0.538 253 N N 1.128 119.981 118.700 0.256 0.000 2.518 253 N HA 0.157 4.839 4.740 -0.096 0.000 0.266 253 N C -0.176 175.446 175.510 0.187 0.000 1.196 253 N CA -0.028 53.162 53.050 0.233 0.000 0.947 253 N CB 0.970 39.692 38.487 0.393 0.000 1.098 253 N HN 0.302 nan 8.380 nan 0.000 0.450 254 I N 2.230 122.712 120.570 -0.146 0.000 2.428 254 I HA 0.292 4.405 4.170 -0.096 0.000 0.296 254 I C -0.135 175.921 176.117 -0.101 0.000 0.985 254 I CA -0.531 60.669 61.300 -0.165 0.000 1.260 254 I CB 1.090 38.872 38.000 -0.364 0.000 1.389 254 I HN 0.322 nan 8.210 nan 0.000 0.484 255 I N 5.151 125.802 120.570 0.135 0.000 2.359 255 I HA 0.624 4.736 4.170 -0.096 0.000 0.284 255 I C 0.389 176.676 176.117 0.282 0.000 1.018 255 I CA 0.050 61.477 61.300 0.213 0.000 1.173 255 I CB 1.059 39.172 38.000 0.190 0.000 1.326 255 I HN 0.801 nan 8.210 nan 0.000 0.462 256 G N 4.387 113.463 108.800 0.460 0.000 2.325 256 G HA2 0.630 4.532 3.960 -0.096 0.000 0.295 256 G HA3 0.630 4.532 3.960 -0.096 0.000 0.295 256 G C -2.150 173.100 174.900 0.582 0.000 1.274 256 G CA -0.234 45.153 45.100 0.479 0.000 0.857 256 G HN 0.644 nan 8.290 nan 0.000 0.499 257 A N -0.572 122.481 122.820 0.389 0.000 2.330 257 A HA 0.764 5.027 4.320 -0.096 0.000 0.313 257 A C -1.417 176.308 177.584 0.234 0.000 1.124 257 A CA -0.520 51.627 52.037 0.183 0.000 0.774 257 A CB 1.127 20.127 19.000 0.000 0.000 1.198 257 A HN 1.680 nan 8.150 nan 0.000 0.465 258 F N 2.747 122.702 119.950 0.008 0.000 2.411 258 F HA 0.649 5.118 4.527 -0.097 0.000 0.352 258 F C -0.199 175.603 175.800 0.005 0.000 1.123 258 F CA 0.162 58.196 58.000 0.056 0.000 1.044 258 F CB 1.646 40.697 39.000 0.085 0.000 1.135 258 F HN 0.451 nan 8.300 nan 0.000 0.461 259 T N 5.460 119.677 114.554 -0.561 0.000 2.848 259 T HA 0.842 5.134 4.350 -0.096 0.000 0.285 259 T C -1.002 173.255 174.700 -0.738 0.000 0.995 259 T CA -0.682 61.153 62.100 -0.441 0.000 0.970 259 T CB 1.473 70.312 68.868 -0.048 0.000 0.976 259 T HN 0.835 nan 8.240 nan 0.000 0.441 260 A N 2.457 124.710 122.820 -0.946 0.000 2.594 260 A HA 0.746 5.008 4.320 -0.096 0.000 0.295 260 A C -2.238 174.454 177.584 -1.486 0.000 1.071 260 A CA -0.813 50.445 52.037 -1.297 0.000 0.685 260 A CB 1.505 19.769 19.000 -1.226 0.000 1.285 260 A HN 0.849 nan 8.150 nan 0.000 0.405 261 Y N 1.584 120.825 120.300 -1.764 0.000 2.327 261 Y HA 0.475 4.967 4.550 -0.097 0.000 0.325 261 Y C 0.512 175.925 175.900 -0.811 0.000 0.999 261 Y CA -0.508 56.820 58.100 -1.287 0.000 1.195 261 Y CB 1.138 38.735 38.460 -1.439 0.000 1.132 261 Y HN 0.875 nan 8.280 nan 0.000 0.455 262 K N 2.152 121.985 120.400 -0.946 0.000 3.130 262 K HA -0.214 4.048 4.320 -0.096 0.000 0.282 262 K C -0.045 176.418 176.600 -0.229 0.000 1.145 262 K CA 1.085 57.042 56.287 -0.551 0.000 0.831 262 K CB -1.406 30.661 32.500 -0.722 0.000 1.226 262 K HN 0.499 nan 8.250 nan 0.000 0.478 263 S N 0.159 115.746 115.700 -0.189 0.000 2.505 263 S HA 0.464 4.877 4.470 -0.096 0.000 0.276 263 S C 0.673 175.389 174.600 0.193 0.000 1.274 263 S CA 0.040 58.252 58.200 0.019 0.000 1.053 263 S CB 0.951 64.162 63.200 0.018 0.000 0.919 263 S HN 0.434 nan 8.310 nan 0.000 0.490 264 G N 2.608 111.450 108.800 0.069 0.000 2.971 264 G HA2 0.324 4.226 3.960 -0.096 0.000 0.235 264 G HA3 0.324 4.226 3.960 -0.096 0.000 0.235 264 G C 0.560 175.422 174.900 -0.062 0.000 1.351 264 G CA -0.396 44.670 45.100 -0.058 0.000 1.039 264 G HN 0.815 nan 8.290 nan 0.000 0.563 265 H N -0.251 118.871 119.070 0.088 0.000 2.353 265 H HA -0.106 4.392 4.556 -0.096 0.000 0.300 265 H C 2.850 178.210 175.328 0.054 0.000 1.090 265 H CA 1.635 57.719 56.048 0.060 0.000 1.327 265 H CB -0.586 29.192 29.762 0.027 0.000 1.383 265 H HN 0.416 nan 8.280 nan 0.000 0.508 266 A N 1.198 124.110 122.820 0.154 0.000 1.877 266 A HA -0.118 4.144 4.320 -0.096 0.000 0.216 266 A C 2.550 180.190 177.584 0.093 0.000 1.186 266 A CA 1.386 53.484 52.037 0.103 0.000 0.620 266 A CB -0.782 18.265 19.000 0.078 0.000 0.822 266 A HN 0.277 nan 8.150 nan 0.000 0.443 267 L N 0.264 121.543 121.223 0.093 0.000 2.093 267 L HA -0.110 4.173 4.340 -0.096 0.000 0.208 267 L C 1.837 178.789 176.870 0.136 0.000 1.085 267 L CA 1.869 56.770 54.840 0.101 0.000 0.755 267 L CB -0.679 41.432 42.059 0.087 0.000 0.904 267 L HN 0.315 nan 8.230 nan 0.000 0.435 268 N N 0.032 118.827 118.700 0.159 0.000 2.104 268 N HA -0.238 4.444 4.740 -0.096 0.000 0.190 268 N C 1.709 177.298 175.510 0.132 0.000 1.024 268 N CA 1.555 54.717 53.050 0.187 0.000 0.853 268 N CB -0.734 37.853 38.487 0.166 0.000 1.008 268 N HN 0.513 nan 8.380 nan 0.000 0.424 269 N N 1.248 120.011 118.700 0.105 0.000 2.188 269 N HA -0.138 4.545 4.740 -0.096 0.000 0.184 269 N C 1.592 177.141 175.510 0.064 0.000 1.018 269 N CA 0.811 53.903 53.050 0.070 0.000 0.858 269 N CB 0.091 38.611 38.487 0.055 0.000 0.989 269 N HN 0.247 nan 8.380 nan 0.000 0.426 270 K N 0.569 121.014 120.400 0.076 0.000 2.063 270 K HA -0.159 4.103 4.320 -0.096 0.000 0.208 270 K C 2.221 178.868 176.600 0.078 0.000 1.048 270 K CA 0.907 57.236 56.287 0.070 0.000 0.928 270 K CB -0.182 32.362 32.500 0.074 0.000 0.713 270 K HN 0.104 nan 8.250 nan 0.000 0.442 271 L N 1.362 122.649 121.223 0.108 0.000 2.017 271 L HA -0.167 4.115 4.340 -0.096 0.000 0.208 271 L C 2.126 179.050 176.870 0.090 0.000 1.073 271 L CA 1.427 56.342 54.840 0.125 0.000 0.745 271 L CB -0.763 41.418 42.059 0.203 0.000 0.894 271 L HN 0.241 nan 8.230 nan 0.000 0.432 272 L N -0.326 120.939 121.223 0.071 0.000 2.012 272 L HA -0.268 4.014 4.340 -0.096 0.000 0.210 272 L C 2.556 179.410 176.870 -0.027 0.000 1.073 272 L CA 1.959 56.804 54.840 0.009 0.000 0.748 272 L CB -0.863 41.193 42.059 -0.004 0.000 0.891 272 L HN 0.478 nan 8.230 nan 0.000 0.431 273 Q N -1.057 118.743 119.800 0.001 0.000 2.119 273 Q HA -0.147 4.136 4.340 -0.096 0.000 0.201 273 Q C 2.200 178.212 176.000 0.019 0.000 0.972 273 Q CA 1.436 57.239 55.803 0.000 0.000 0.847 273 Q CB -0.326 28.422 28.738 0.017 0.000 0.903 273 Q HN 0.685 nan 8.270 nan 0.000 0.433 274 A N 0.522 123.365 122.820 0.038 0.000 1.930 274 A HA -0.114 4.148 4.320 -0.096 0.000 0.217 274 A C 2.353 179.977 177.584 0.067 0.000 1.175 274 A CA 1.149 53.219 52.037 0.057 0.000 0.627 274 A CB -0.576 18.463 19.000 0.066 0.000 0.815 274 A HN 0.184 nan 8.150 nan 0.000 0.443 275 V N 0.193 120.133 119.914 0.042 0.000 2.261 275 V HA -0.255 3.807 4.120 -0.096 0.000 0.246 275 V C 2.567 178.667 176.094 0.011 0.000 1.047 275 V CA 1.993 64.316 62.300 0.037 0.000 1.015 275 V CB -0.811 30.992 31.823 -0.032 0.000 0.642 275 V HN 0.579 nan 8.190 nan 0.000 0.446 276 L N 0.201 121.335 121.223 -0.148 0.000 2.079 276 L HA -0.184 4.099 4.340 -0.096 0.000 0.210 276 L C 2.604 179.614 176.870 0.233 0.000 1.081 276 L CA 1.592 56.325 54.840 -0.177 0.000 0.752 276 L CB -0.746 41.179 42.059 -0.224 0.000 0.896 276 L HN 0.388 nan 8.230 nan 0.000 0.433 277 A N -0.433 122.476 122.820 0.149 0.000 2.066 277 A HA -0.085 4.178 4.320 -0.096 0.000 0.218 277 A C 1.120 178.804 177.584 0.166 0.000 1.157 277 A CA 0.780 52.905 52.037 0.148 0.000 0.670 277 A CB -0.190 18.862 19.000 0.087 0.000 0.804 277 A HN 0.261 nan 8.150 nan 0.000 0.453 278 K N 0.693 121.219 120.400 0.210 0.000 2.244 278 K HA 0.260 4.522 4.320 -0.096 0.000 0.263 278 K C 0.214 176.904 176.600 0.151 0.000 1.103 278 K CA -0.286 56.094 56.287 0.155 0.000 0.966 278 K CB 0.801 33.379 32.500 0.130 0.000 1.429 278 K HN 0.297 nan 8.250 nan 0.000 0.434 279 Q N 1.332 121.143 119.800 0.019 0.000 2.152 279 Q HA -0.249 4.033 4.340 -0.096 0.000 0.206 279 Q C 1.759 177.519 176.000 -0.399 0.000 0.985 279 Q CA 1.650 57.294 55.803 -0.266 0.000 0.863 279 Q CB 0.046 28.658 28.738 -0.211 0.000 0.904 279 Q HN 0.572 nan 8.270 nan 0.000 0.422 280 E N 0.103 120.198 120.200 -0.175 0.000 2.338 280 E HA -0.094 4.199 4.350 -0.096 0.000 0.197 280 E C 1.249 177.794 176.600 -0.092 0.000 1.007 280 E CA 1.177 57.493 56.400 -0.140 0.000 0.849 280 E CB -0.077 29.583 29.700 -0.067 0.000 0.774 280 E HN 0.334 nan 8.360 nan 0.000 0.506 281 A N 0.915 123.727 122.820 -0.013 0.000 2.218 281 A HA 0.157 4.419 4.320 -0.096 0.000 0.209 281 A C 0.718 178.422 177.584 0.200 0.000 1.168 281 A CA 0.229 52.334 52.037 0.112 0.000 0.804 281 A CB -0.390 18.724 19.000 0.190 0.000 0.834 281 A HN 0.525 nan 8.150 nan 0.000 0.482 282 W N -0.621 120.645 121.300 -0.057 0.000 2.988 282 W HA 0.657 5.259 4.660 -0.096 0.000 0.355 282 W C -1.314 175.124 176.519 -0.136 0.000 1.233 282 W CA -0.403 56.886 57.345 -0.094 0.000 1.176 282 W CB 0.194 29.571 29.460 -0.139 0.000 1.477 282 W HN 0.250 nan 8.180 nan 0.000 0.582 283 E N 0.342 120.600 120.200 0.098 0.000 2.390 283 E HA 0.527 4.820 4.350 -0.096 0.000 0.280 283 E C -2.122 174.530 176.600 0.086 0.000 0.992 283 E CA -0.848 55.493 56.400 -0.099 0.000 0.790 283 E CB 2.187 31.831 29.700 -0.093 0.000 1.248 283 E HN 0.093 nan 8.360 nan 0.000 0.447 284 F N 1.198 121.262 119.950 0.190 0.000 2.396 284 F HA 0.428 4.897 4.527 -0.096 0.000 0.343 284 F C 0.414 176.247 175.800 0.054 0.000 1.104 284 F CA -0.384 57.694 58.000 0.131 0.000 1.161 284 F CB 1.700 40.742 39.000 0.069 0.000 1.146 284 F HN 0.427 nan 8.300 nan 0.000 0.522 285 V N -0.327 119.752 119.914 0.275 0.000 2.962 285 V HA 0.943 5.006 4.120 -0.096 0.000 0.313 285 V C -0.512 175.575 176.094 -0.012 0.000 1.099 285 V CA -0.751 61.564 62.300 0.025 0.000 0.971 285 V CB 1.551 33.298 31.823 -0.126 0.000 1.028 285 V HN 0.822 nan 8.190 nan 0.000 0.430 286 T N -0.274 114.129 114.554 -0.251 0.000 2.907 286 T HA 0.874 5.166 4.350 -0.096 0.000 0.290 286 T C -1.014 173.333 174.700 -0.589 0.000 1.066 286 T CA -0.591 61.409 62.100 -0.167 0.000 1.012 286 T CB 1.963 70.831 68.868 0.001 0.000 1.184 286 T HN 0.666 nan 8.240 nan 0.000 0.522 287 F N -0.491 119.564 119.950 0.175 0.000 2.620 287 F HA 0.572 5.041 4.527 -0.096 0.000 0.320 287 F C 1.297 177.153 175.800 0.093 0.000 1.069 287 F CA -0.917 57.143 58.000 0.100 0.000 0.953 287 F CB 2.556 41.590 39.000 0.057 0.000 1.322 287 F HN 0.605 nan 8.300 nan 0.000 0.479 288 Q N -0.712 119.248 119.800 0.266 0.000 2.459 288 Q HA 0.066 4.349 4.340 -0.096 0.000 0.260 288 Q C -0.712 175.370 176.000 0.136 0.000 0.828 288 Q CA 0.022 55.923 55.803 0.163 0.000 0.987 288 Q CB 0.846 29.647 28.738 0.106 0.000 1.216 288 Q HN 0.491 nan 8.270 nan 0.000 0.558 289 D N 1.229 121.710 120.400 0.135 0.000 2.393 289 D HA 0.066 4.649 4.640 -0.096 0.000 0.232 289 D C 0.186 176.522 176.300 0.059 0.000 1.192 289 D CA 0.125 54.174 54.000 0.082 0.000 0.882 289 D CB 1.171 42.010 40.800 0.064 0.000 1.038 289 D HN -0.014 nan 8.370 nan 0.000 0.499 290 E N 2.228 122.462 120.200 0.057 0.000 2.160 290 E HA -0.154 4.139 4.350 -0.096 0.000 0.195 290 E C 1.787 178.388 176.600 0.001 0.000 0.991 290 E CA 1.322 57.746 56.400 0.040 0.000 0.810 290 E CB -0.008 29.723 29.700 0.052 0.000 0.742 290 E HN 0.560 nan 8.360 nan 0.000 0.466 291 A N 0.469 123.290 122.820 0.002 0.000 2.119 291 A HA -0.106 4.156 4.320 -0.096 0.000 0.217 291 A C 1.354 178.917 177.584 -0.035 0.000 1.153 291 A CA 0.979 53.010 52.037 -0.011 0.000 0.692 291 A CB 0.028 19.028 19.000 -0.000 0.000 0.799 291 A HN 0.150 nan 8.150 nan 0.000 0.458 292 E N -0.396 119.772 120.200 -0.052 0.000 2.714 292 E HA 0.155 4.447 4.350 -0.096 0.000 0.219 292 E C 0.028 176.513 176.600 -0.193 0.000 0.979 292 E CA -0.397 55.950 56.400 -0.089 0.000 1.092 292 E CB 0.118 29.787 29.700 -0.050 0.000 1.049 292 E HN 0.824 nan 8.360 nan 0.000 0.487 293 M N 0.013 119.471 119.600 -0.236 0.000 2.248 293 M HA 0.181 4.604 4.480 -0.096 0.000 0.345 293 M C -1.920 174.096 176.300 -0.473 0.000 1.243 293 M CA -0.986 54.017 55.300 -0.495 0.000 1.090 293 M CB 0.136 32.526 32.600 -0.350 0.000 1.683 293 M HN -0.310 nan 8.290 nan 0.000 0.450 294 P HA 0.042 nan 4.420 nan 0.000 0.218 294 P C -0.160 176.976 177.300 -0.274 0.000 1.149 294 P CA 1.162 64.007 63.100 -0.424 0.000 0.817 294 P CB 0.156 31.580 31.700 -0.460 0.000 0.785 295 L N -0.915 120.115 121.223 -0.322 0.000 2.341 295 L HA 0.628 4.911 4.340 -0.096 0.000 0.278 295 L C -0.239 176.402 176.870 -0.381 0.000 1.005 295 L CA -1.245 53.436 54.840 -0.264 0.000 0.818 295 L CB 2.000 43.977 42.059 -0.138 0.000 1.259 295 L HN -0.206 nan 8.230 nan 0.000 0.418 296 A N 2.449 125.002 122.820 -0.445 0.000 2.271 296 A HA 0.669 4.931 4.320 -0.096 0.000 0.317 296 A C -0.481 176.820 177.584 -0.471 0.000 1.245 296 A CA -0.231 51.615 52.037 -0.318 0.000 0.857 296 A CB 0.238 19.136 19.000 -0.170 0.000 1.175 296 A HN 0.680 nan 8.150 nan 0.000 0.512 297 F N 1.465 121.453 119.950 0.063 0.000 2.706 297 F HA 0.284 4.753 4.527 -0.096 0.000 0.313 297 F C 0.449 176.266 175.800 0.028 0.000 1.096 297 F CA 0.046 58.076 58.000 0.051 0.000 1.219 297 F CB 0.360 39.412 39.000 0.086 0.000 1.051 297 F HN 0.514 nan 8.300 nan 0.000 0.568 298 K N 0.000 120.489 120.400 0.148 0.000 2.780 298 K HA 0.000 4.262 4.320 -0.096 0.000 0.191 298 K CA 0.000 56.346 56.287 0.098 0.000 0.838 298 K CB 0.000 32.552 32.500 0.087 0.000 1.064 298 K HN 0.000 nan 8.250 nan 0.000 0.543