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 3i8s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTTISSQT 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 0.000 176.439 176.300 0.231 0.000 1.140 1 M CA 0.000 55.384 55.300 0.140 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 K N 1.916 122.393 120.400 0.128 0.000 2.002 2 K HA 0.104 4.424 4.320 0.000 0.000 0.209 2 K C -0.003 176.727 176.600 0.216 0.000 1.048 2 K CA 1.514 57.873 56.287 0.119 0.000 0.930 2 K CB 0.269 32.784 32.500 0.025 0.000 0.714 2 K HN 0.673 nan 8.250 nan 0.000 0.438 3 K N 1.455 121.924 120.400 0.114 0.000 2.227 3 K HA 0.271 4.591 4.320 0.000 0.000 0.280 3 K C -0.787 175.826 176.600 0.021 0.000 1.041 3 K CA -0.241 56.076 56.287 0.049 0.000 0.905 3 K CB 1.300 33.807 32.500 0.013 0.000 1.068 3 K HN 0.106 nan 8.250 nan 0.000 0.470 4 L N 1.920 123.112 121.223 -0.052 0.000 2.362 4 L HA 0.405 4.745 4.340 0.000 0.000 0.271 4 L C -0.188 176.615 176.870 -0.112 0.000 1.002 4 L CA -0.867 53.904 54.840 -0.116 0.000 0.818 4 L CB 2.300 44.205 42.059 -0.258 0.000 1.298 4 L HN 0.546 nan 8.230 nan 0.000 0.420 5 T N 3.657 118.166 114.554 -0.076 0.000 2.771 5 T HA 0.628 4.978 4.350 0.000 0.000 0.281 5 T C -0.255 174.427 174.700 -0.030 0.000 0.982 5 T CA -0.204 61.878 62.100 -0.031 0.000 0.978 5 T CB 0.880 69.766 68.868 0.030 0.000 0.930 5 T HN 0.260 nan 8.240 nan 0.000 0.447 6 I N 2.330 122.896 120.570 -0.007 0.000 2.466 6 I HA 0.468 4.638 4.170 0.000 0.000 0.289 6 I C 0.779 176.956 176.117 0.100 0.000 1.026 6 I CA -1.047 60.260 61.300 0.011 0.000 1.078 6 I CB 1.920 39.906 38.000 -0.022 0.000 1.249 6 I HN 0.680 nan 8.210 nan 0.000 0.429 7 G N 5.944 114.826 108.800 0.137 0.000 2.353 7 G HA2 0.495 4.455 3.960 0.000 0.000 0.284 7 G HA3 0.495 4.455 3.960 0.000 0.000 0.284 7 G C -1.048 173.912 174.900 0.099 0.000 1.172 7 G CA -0.332 44.858 45.100 0.150 0.000 0.854 7 G HN 0.422 nan 8.290 nan 0.000 0.485 8 L N 3.524 124.801 121.223 0.090 0.000 2.265 8 L HA 0.729 5.069 4.340 0.000 0.000 0.289 8 L C -0.513 176.378 176.870 0.035 0.000 1.033 8 L CA -0.766 54.124 54.840 0.083 0.000 0.814 8 L CB 1.024 43.173 42.059 0.149 0.000 1.203 8 L HN 0.465 nan 8.230 nan 0.000 0.423 9 I N 4.317 124.899 120.570 0.021 0.000 2.619 9 I HA 0.870 5.040 4.170 0.000 0.000 0.292 9 I C -0.376 175.730 176.117 -0.017 0.000 1.100 9 I CA -0.122 61.174 61.300 -0.006 0.000 1.043 9 I CB 1.865 39.865 38.000 -0.001 0.000 1.239 9 I HN 0.705 nan 8.210 nan 0.000 0.420 10 G N 4.559 113.332 108.800 -0.046 0.000 2.559 10 G HA2 0.245 4.205 3.960 0.000 0.000 0.291 10 G HA3 0.245 4.205 3.960 0.000 0.000 0.291 10 G C -1.724 173.095 174.900 -0.135 0.000 1.424 10 G CA -0.860 44.203 45.100 -0.061 0.000 0.786 10 G HN 0.519 nan 8.290 nan 0.000 0.485 11 N N 0.565 119.153 118.700 -0.187 0.000 2.381 11 N HA 0.239 4.979 4.740 0.000 0.000 0.241 11 N C -1.521 173.766 175.510 -0.372 0.000 1.279 11 N CA -1.363 51.419 53.050 -0.448 0.000 0.896 11 N CB 0.873 39.098 38.487 -0.436 0.000 1.118 11 N HN 0.121 nan 8.380 nan 0.000 0.438 12 P HA -0.026 nan 4.420 nan 0.000 0.222 12 P C -0.322 176.912 177.300 -0.109 0.000 1.147 12 P CA 1.228 64.189 63.100 -0.231 0.000 0.790 12 P CB 0.285 31.877 31.700 -0.181 0.000 0.780 13 N N -0.952 117.703 118.700 -0.075 0.000 2.610 13 N HA 0.080 4.820 4.740 0.000 0.000 0.309 13 N C 0.410 175.921 175.510 0.001 0.000 1.536 13 N CA 0.186 53.235 53.050 -0.002 0.000 0.954 13 N CB 0.241 38.759 38.487 0.051 0.000 1.310 13 N HN 0.132 nan 8.380 nan 0.000 0.502 14 S N -1.735 113.951 115.700 -0.024 0.000 2.539 14 S HA 0.247 4.717 4.470 0.000 0.000 0.221 14 S C 1.324 175.922 174.600 -0.003 0.000 0.987 14 S CA 0.288 58.481 58.200 -0.011 0.000 0.929 14 S CB 0.416 63.597 63.200 -0.030 0.000 0.832 14 S HN 0.342 nan 8.310 nan 0.000 0.492 15 G N 2.307 111.105 108.800 -0.003 0.000 2.143 15 G HA2 -0.354 3.606 3.960 0.000 0.000 0.248 15 G HA3 -0.354 3.606 3.960 0.000 0.000 0.248 15 G C 0.645 175.552 174.900 0.012 0.000 0.991 15 G CA 0.611 45.715 45.100 0.006 0.000 0.689 15 G HN 0.614 nan 8.290 nan 0.000 0.522 16 K N -0.140 120.264 120.400 0.005 0.000 2.026 16 K HA -0.120 4.200 4.320 0.000 0.000 0.208 16 K C 2.665 179.300 176.600 0.058 0.000 1.048 16 K CA 2.293 58.593 56.287 0.021 0.000 0.929 16 K CB -0.449 32.046 32.500 -0.009 0.000 0.713 16 K HN 0.465 nan 8.250 nan 0.000 0.439 17 T N -0.628 113.946 114.554 0.034 0.000 2.746 17 T HA -0.122 4.228 4.350 0.000 0.000 0.267 17 T C 1.832 176.603 174.700 0.117 0.000 1.039 17 T CA 2.196 64.332 62.100 0.061 0.000 1.142 17 T CB -0.543 68.329 68.868 0.007 0.000 0.866 17 T HN 0.323 nan 8.240 nan 0.000 0.444 18 T N 2.130 116.724 114.554 0.067 0.000 2.684 18 T HA -0.053 4.297 4.350 0.000 0.000 0.267 18 T C 1.778 176.508 174.700 0.050 0.000 1.036 18 T CA 1.526 63.657 62.100 0.052 0.000 1.148 18 T CB -0.604 68.279 68.868 0.025 0.000 0.863 18 T HN 0.275 nan 8.240 nan 0.000 0.436 19 L N 0.672 121.924 121.223 0.049 0.000 2.012 19 L HA 0.014 4.354 4.340 0.000 0.000 0.210 19 L C 2.014 178.905 176.870 0.035 0.000 1.073 19 L CA 1.661 56.513 54.840 0.020 0.000 0.748 19 L CB -1.007 41.063 42.059 0.018 0.000 0.891 19 L HN 0.277 nan 8.230 nan 0.000 0.431 20 F N 0.609 120.539 119.950 -0.033 0.000 2.065 20 F HA -0.316 4.211 4.527 0.000 0.000 0.298 20 F C 2.321 178.108 175.800 -0.021 0.000 1.112 20 F CA 2.179 60.169 58.000 -0.017 0.000 1.212 20 F CB -0.477 38.522 39.000 -0.002 0.000 0.975 20 F HN 0.261 nan 8.300 nan 0.000 0.476 21 N N 0.389 119.147 118.700 0.096 0.000 2.120 21 N HA -0.190 4.550 4.740 0.000 0.000 0.188 21 N C 1.815 177.263 175.510 -0.103 0.000 1.024 21 N CA 1.693 54.739 53.050 -0.007 0.000 0.852 21 N CB -0.607 37.928 38.487 0.081 0.000 1.003 21 N HN 0.540 nan 8.380 nan 0.000 0.424 22 Q N 0.251 119.998 119.800 -0.089 0.000 2.079 22 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 22 Q C 2.172 178.058 176.000 -0.190 0.000 0.974 22 Q CA 0.798 56.533 55.803 -0.112 0.000 0.840 22 Q CB -0.083 28.601 28.738 -0.090 0.000 0.898 22 Q HN 0.334 nan 8.270 nan 0.000 0.430 23 L N 0.078 121.134 121.223 -0.278 0.000 2.093 23 L HA -0.133 4.207 4.340 0.000 0.000 0.208 23 L C 2.443 179.116 176.870 -0.327 0.000 1.085 23 L CA 1.555 56.128 54.840 -0.445 0.000 0.755 23 L CB -0.319 41.377 42.059 -0.604 0.000 0.904 23 L HN 0.408 nan 8.230 nan 0.000 0.435 24 T N -4.638 109.729 114.554 -0.313 0.000 3.015 24 T HA 0.320 4.670 4.350 0.000 0.000 0.250 24 T C 1.383 175.998 174.700 -0.142 0.000 1.057 24 T CA 0.350 62.312 62.100 -0.230 0.000 1.066 24 T CB 0.319 68.897 68.868 -0.484 0.000 0.959 24 T HN 0.416 nan 8.240 nan 0.000 0.488 25 G N 2.279 110.998 108.800 -0.136 0.000 2.651 25 G HA2 -0.380 3.580 3.960 0.000 0.000 0.315 25 G HA3 -0.380 3.580 3.960 0.000 0.000 0.315 25 G C 1.101 175.970 174.900 -0.051 0.000 1.258 25 G CA 1.438 46.494 45.100 -0.074 0.000 1.002 25 G HN 1.339 nan 8.290 nan 0.000 0.551 26 S N 0.046 115.729 115.700 -0.028 0.000 2.605 26 S HA 0.268 4.738 4.470 0.000 0.000 0.217 26 S C 1.083 175.677 174.600 -0.010 0.000 0.958 26 S CA 0.644 58.837 58.200 -0.011 0.000 0.919 26 S CB 0.240 63.437 63.200 -0.005 0.000 0.780 26 S HN 0.685 nan 8.310 nan 0.000 0.507 27 R N 2.802 123.289 120.500 -0.022 0.000 4.138 27 R HA 0.258 4.598 4.340 0.000 0.000 0.206 27 R C -0.027 176.262 176.300 -0.018 0.000 1.667 27 R CA -0.054 56.037 56.100 -0.015 0.000 1.481 27 R CB -0.357 29.936 30.300 -0.011 0.000 1.388 27 R HN 0.683 nan 8.270 nan 0.000 0.776 28 Q N 0.380 120.186 119.800 0.010 0.000 2.456 28 Q HA 0.510 4.850 4.340 0.000 0.000 0.284 28 Q C -1.061 174.974 176.000 0.059 0.000 1.061 28 Q CA -1.359 54.479 55.803 0.058 0.000 0.799 28 Q CB 2.224 31.036 28.738 0.123 0.000 1.445 28 Q HN 0.073 nan 8.270 nan 0.000 0.411 29 R N 0.820 121.363 120.500 0.072 0.000 2.725 29 R HA 0.635 4.975 4.340 0.000 0.000 0.277 29 R C -2.052 174.257 176.300 0.016 0.000 0.987 29 R CA -0.611 55.506 56.100 0.028 0.000 0.901 29 R CB 2.257 32.559 30.300 0.004 0.000 1.207 29 R HN 0.573 nan 8.270 nan 0.000 0.463 30 V N 2.952 122.860 119.914 -0.010 0.000 2.417 30 V HA 0.669 4.789 4.120 0.000 0.000 0.291 30 V C 0.652 176.704 176.094 -0.070 0.000 1.024 30 V CA -0.190 62.084 62.300 -0.044 0.000 0.861 30 V CB 1.302 33.109 31.823 -0.028 0.000 0.985 30 V HN 0.965 nan 8.190 nan 0.000 0.436 31 G N 4.087 112.813 108.800 -0.123 0.000 3.211 31 G HA2 0.660 4.620 3.960 0.000 0.000 0.167 31 G HA3 0.660 4.620 3.960 0.000 0.000 0.167 31 G C -0.828 173.976 174.900 -0.161 0.000 1.212 31 G CA -0.557 44.462 45.100 -0.136 0.000 0.928 31 G HN 0.874 nan 8.290 nan 0.000 0.607 32 N N -2.463 116.128 118.700 -0.181 0.000 2.416 32 N HA 0.433 5.173 4.740 0.000 0.000 0.276 32 N C -1.566 173.819 175.510 -0.209 0.000 1.261 32 N CA -0.917 52.043 53.050 -0.150 0.000 0.790 32 N CB 1.355 39.831 38.487 -0.018 0.000 1.554 32 N HN 0.534 nan 8.380 nan 0.000 0.481 33 W N 0.662 121.949 121.300 -0.021 0.000 2.170 33 W HA 0.498 5.158 4.660 0.000 0.000 0.336 33 W C 0.647 177.165 176.519 -0.001 0.000 1.283 33 W CA -0.421 56.919 57.345 -0.008 0.000 1.224 33 W CB 0.560 30.012 29.460 -0.013 0.000 1.132 33 W HN 0.668 nan 8.180 nan 0.000 0.571 34 A N 2.786 125.754 122.820 0.247 0.000 2.537 34 A HA 0.427 4.747 4.320 0.000 0.000 0.260 34 A C 1.275 178.925 177.584 0.110 0.000 1.082 34 A CA 1.019 53.137 52.037 0.135 0.000 0.765 34 A CB -0.800 18.278 19.000 0.129 0.000 1.019 34 A HN 1.562 nan 8.150 nan 0.000 0.507 35 G N 0.870 109.714 108.800 0.072 0.000 2.254 35 G HA2 -0.097 3.863 3.960 0.000 0.000 0.225 35 G HA3 -0.097 3.863 3.960 0.000 0.000 0.225 35 G C 0.469 175.397 174.900 0.048 0.000 1.003 35 G CA 0.545 45.673 45.100 0.047 0.000 0.622 35 G HN 2.249 nan 8.290 nan 0.000 0.507 36 V N -3.009 116.952 119.914 0.077 0.000 3.158 36 V HA 0.895 5.015 4.120 0.000 0.000 0.315 36 V C 1.194 177.335 176.094 0.077 0.000 1.148 36 V CA 0.510 62.852 62.300 0.070 0.000 1.042 36 V CB 1.207 33.074 31.823 0.073 0.000 1.101 36 V HN 0.124 nan 8.190 nan 0.000 0.448 37 T N 0.400 114.991 114.554 0.061 0.000 3.067 37 T HA 0.112 4.462 4.350 0.000 0.000 0.261 37 T C 0.717 175.462 174.700 0.075 0.000 1.110 37 T CA 0.591 62.723 62.100 0.052 0.000 1.113 37 T CB -0.167 68.721 68.868 0.034 0.000 0.917 37 T HN 0.518 nan 8.240 nan 0.000 0.499 38 V N 2.800 122.786 119.914 0.120 0.000 2.599 38 V HA 0.055 4.175 4.120 0.000 0.000 0.300 38 V C 0.631 176.865 176.094 0.233 0.000 1.034 38 V CA -0.536 61.865 62.300 0.169 0.000 1.115 38 V CB 0.445 32.371 31.823 0.173 0.000 0.934 38 V HN 0.409 nan 8.190 nan 0.000 0.485 39 E N 4.597 124.881 120.200 0.140 0.000 2.392 39 E HA 0.193 4.543 4.350 0.000 0.000 0.264 39 E C 0.093 176.709 176.600 0.027 0.000 1.024 39 E CA -0.419 56.007 56.400 0.044 0.000 0.903 39 E CB 0.543 30.250 29.700 0.011 0.000 0.963 39 E HN 0.602 nan 8.360 nan 0.000 0.432 40 R N 4.064 124.419 120.500 -0.241 0.000 2.422 40 R HA 0.232 4.572 4.340 0.000 0.000 0.307 40 R C -0.984 175.103 176.300 -0.355 0.000 1.004 40 R CA -0.628 55.149 56.100 -0.539 0.000 0.882 40 R CB 0.698 30.218 30.300 -1.301 0.000 1.164 40 R HN 0.384 nan 8.270 nan 0.000 0.489 41 K N 3.215 123.441 120.400 -0.289 0.000 2.156 41 K HA 0.266 4.586 4.320 0.000 0.000 0.271 41 K C -0.650 175.851 176.600 -0.165 0.000 0.995 41 K CA -0.450 55.697 56.287 -0.234 0.000 0.890 41 K CB 1.906 34.177 32.500 -0.382 0.000 1.073 41 K HN 0.570 nan 8.250 nan 0.000 0.454 42 E N 0.114 120.349 120.200 0.059 0.000 2.369 42 E HA 0.607 4.957 4.350 0.000 0.000 0.270 42 E C -0.571 176.219 176.600 0.318 0.000 0.909 42 E CA -0.956 55.566 56.400 0.204 0.000 0.775 42 E CB 2.308 32.025 29.700 0.027 0.000 1.270 42 E HN 0.713 nan 8.360 nan 0.000 0.445 43 G N 0.578 109.521 108.800 0.238 0.000 2.663 43 G HA2 0.411 4.371 3.960 0.000 0.000 0.299 43 G HA3 0.411 4.371 3.960 0.000 0.000 0.299 43 G C -1.532 173.366 174.900 -0.004 0.000 1.372 43 G CA -0.505 44.620 45.100 0.041 0.000 0.781 43 G HN 0.214 nan 8.290 nan 0.000 0.491 44 Q N -0.730 119.057 119.800 -0.022 0.000 2.394 44 Q HA 0.691 5.031 4.340 0.000 0.000 0.273 44 Q C -1.392 174.644 176.000 0.059 0.000 1.089 44 Q CA -0.616 55.161 55.803 -0.044 0.000 0.812 44 Q CB 2.833 31.545 28.738 -0.043 0.000 1.353 44 Q HN 0.727 nan 8.270 nan 0.000 0.438 45 F N -2.271 117.641 119.950 -0.063 0.000 2.713 45 F HA 0.725 5.252 4.527 0.000 0.000 0.311 45 F C -1.013 174.775 175.800 -0.020 0.000 1.141 45 F CA -0.911 57.056 58.000 -0.054 0.000 0.939 45 F CB 1.218 40.173 39.000 -0.075 0.000 1.325 45 F HN 0.226 nan 8.300 nan 0.000 0.453 46 S N 0.331 116.151 115.700 0.199 0.000 2.537 46 S HA 0.773 5.243 4.470 0.000 0.000 0.301 46 S C -0.286 174.450 174.600 0.228 0.000 1.092 46 S CA -0.252 58.008 58.200 0.099 0.000 1.048 46 S CB 1.875 65.113 63.200 0.064 0.000 1.053 46 S HN 0.986 nan 8.310 nan 0.000 0.501 47 T N -1.413 113.237 114.554 0.160 0.000 2.819 47 T HA 0.386 4.736 4.350 0.000 0.000 0.271 47 T C 1.214 175.964 174.700 0.083 0.000 0.986 47 T CA -0.467 61.735 62.100 0.171 0.000 0.989 47 T CB 0.131 69.135 68.868 0.227 0.000 1.396 47 T HN 0.327 nan 8.240 nan 0.000 0.597 48 T N 0.792 115.385 114.554 0.064 0.000 2.788 48 T HA -0.035 4.315 4.350 0.000 0.000 0.268 48 T C 0.793 175.467 174.700 -0.043 0.000 1.044 48 T CA 1.558 63.667 62.100 0.015 0.000 1.139 48 T CB -0.412 68.467 68.868 0.018 0.000 0.867 48 T HN 0.625 nan 8.240 nan 0.000 0.454 49 D N -0.728 119.609 120.400 -0.105 0.000 2.449 49 D HA 0.129 4.769 4.640 0.000 0.000 0.210 49 D C 0.315 176.312 176.300 -0.507 0.000 1.094 49 D CA 0.226 54.025 54.000 -0.334 0.000 0.846 49 D CB 0.429 40.929 40.800 -0.500 0.000 1.003 49 D HN 0.399 nan 8.370 nan 0.000 0.504 50 H N 0.133 119.208 119.070 0.008 0.000 2.895 50 H HA 0.408 4.964 4.556 0.000 0.000 0.373 50 H C -0.899 174.387 175.328 -0.070 0.000 1.174 50 H CA -0.607 55.427 56.048 -0.023 0.000 1.144 50 H CB 1.924 31.674 29.762 -0.021 0.000 1.793 50 H HN -0.173 nan 8.280 nan 0.000 0.551 51 Q N 1.898 121.721 119.800 0.038 0.000 2.347 51 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 51 Q C -1.531 174.373 176.000 -0.160 0.000 0.980 51 Q CA -0.680 55.080 55.803 -0.072 0.000 0.867 51 Q CB 1.063 29.773 28.738 -0.047 0.000 1.242 51 Q HN 0.406 nan 8.270 nan 0.000 0.453 52 V N 4.068 123.755 119.914 -0.378 0.000 2.427 52 V HA 0.491 4.611 4.120 0.000 0.000 0.286 52 V C -0.165 175.681 176.094 -0.413 0.000 1.034 52 V CA -0.564 61.416 62.300 -0.534 0.000 0.893 52 V CB 1.908 33.029 31.823 -1.170 0.000 0.982 52 V HN 0.843 nan 8.190 nan 0.000 0.452 53 T N 6.462 120.880 114.554 -0.227 0.000 2.743 53 T HA 0.473 4.823 4.350 0.000 0.000 0.292 53 T C -0.480 174.189 174.700 -0.052 0.000 0.972 53 T CA -0.131 61.903 62.100 -0.111 0.000 0.967 53 T CB 0.770 69.609 68.868 -0.048 0.000 0.926 53 T HN 0.369 nan 8.240 nan 0.000 0.459 54 L N 5.891 127.129 121.223 0.024 0.000 2.282 54 L HA 0.603 4.943 4.340 0.000 0.000 0.288 54 L C -0.789 176.236 176.870 0.258 0.000 1.033 54 L CA -0.379 54.562 54.840 0.168 0.000 0.807 54 L CB 1.105 43.331 42.059 0.279 0.000 1.209 54 L HN 0.379 nan 8.230 nan 0.000 0.423 55 V N 4.285 124.301 119.914 0.169 0.000 2.357 55 V HA 0.292 4.413 4.120 0.000 0.000 0.284 55 V C -0.556 175.545 176.094 0.011 0.000 1.018 55 V CA -0.717 61.608 62.300 0.041 0.000 0.841 55 V CB 1.409 33.164 31.823 -0.113 0.000 0.991 55 V HN 0.700 nan 8.190 nan 0.000 0.437 56 D N 5.029 125.358 120.400 -0.118 0.000 2.336 56 D HA 0.357 4.997 4.640 0.000 0.000 0.249 56 D C -0.251 176.016 176.300 -0.054 0.000 1.213 56 D CA 0.043 53.909 54.000 -0.224 0.000 0.870 56 D CB 0.634 40.973 40.800 -0.769 0.000 1.076 56 D HN 0.391 nan 8.370 nan 0.000 0.483 57 L N 4.890 126.096 121.223 -0.029 0.000 2.357 57 L HA 0.426 4.767 4.340 0.000 0.000 0.273 57 L C -1.831 175.001 176.870 -0.063 0.000 1.080 57 L CA -2.118 52.712 54.840 -0.017 0.000 0.803 57 L CB 0.994 43.009 42.059 -0.073 0.000 1.174 57 L HN 0.284 nan 8.230 nan 0.000 0.443 58 P HA -0.039 nan 4.420 nan 0.000 0.264 58 P C -0.030 177.199 177.300 -0.119 0.000 1.183 58 P CA -0.014 63.014 63.100 -0.121 0.000 0.763 58 P CB 0.386 31.966 31.700 -0.200 0.000 0.807 59 G N 1.820 110.552 108.800 -0.112 0.000 2.365 59 G HA2 0.406 4.366 3.960 0.000 0.000 0.249 59 G HA3 0.406 4.366 3.960 0.000 0.000 0.249 59 G C -0.444 174.353 174.900 -0.172 0.000 1.288 59 G CA 0.267 45.281 45.100 -0.144 0.000 0.887 59 G HN 0.525 nan 8.290 nan 0.000 0.524 60 T N 1.042 115.468 114.554 -0.212 0.000 2.942 60 T HA 0.322 4.672 4.350 0.000 0.000 0.327 60 T C 0.022 174.589 174.700 -0.222 0.000 1.360 60 T CA -0.529 61.467 62.100 -0.174 0.000 1.055 60 T CB 0.951 69.778 68.868 -0.069 0.000 1.261 60 T HN 0.352 nan 8.240 nan 0.000 0.485 61 Y N 1.834 122.158 120.300 0.040 0.000 2.519 61 Y HA 0.471 5.021 4.550 0.000 0.000 0.287 61 Y C 1.522 177.519 175.900 0.162 0.000 1.128 61 Y CA 0.227 58.369 58.100 0.071 0.000 1.282 61 Y CB 0.557 39.031 38.460 0.023 0.000 1.027 61 Y HN 0.492 nan 8.280 nan 0.000 0.551 62 S N -1.609 114.244 115.700 0.255 0.000 2.567 62 S HA 0.346 4.816 4.470 0.000 0.000 0.270 62 S C -0.059 174.643 174.600 0.170 0.000 1.152 62 S CA -0.675 57.700 58.200 0.292 0.000 0.835 62 S CB 0.281 63.722 63.200 0.403 0.000 1.115 62 S HN 0.086 nan 8.310 nan 0.000 0.459 63 L N 1.975 123.298 121.223 0.167 0.000 2.492 63 L HA 0.213 4.554 4.340 0.000 0.000 0.223 63 L C 1.005 177.973 176.870 0.163 0.000 1.132 63 L CA 0.672 55.586 54.840 0.124 0.000 0.850 63 L CB -0.307 41.807 42.059 0.093 0.000 0.966 63 L HN 0.816 nan 8.230 nan 0.000 0.454 64 T N -4.180 110.500 114.554 0.210 0.000 2.865 64 T HA 0.557 4.907 4.350 0.000 0.000 0.294 64 T C -0.317 174.487 174.700 0.174 0.000 1.119 64 T CA -0.625 61.594 62.100 0.197 0.000 1.007 64 T CB 2.485 71.489 68.868 0.227 0.000 1.225 64 T HN -0.204 nan 8.240 nan 0.000 0.515 65 T N 1.729 116.374 114.554 0.151 0.000 2.861 65 T HA 0.481 4.831 4.350 0.000 0.000 0.287 65 T C 0.692 175.495 174.700 0.171 0.000 1.003 65 T CA -0.764 61.425 62.100 0.148 0.000 0.977 65 T CB 1.311 70.238 68.868 0.099 0.000 0.996 65 T HN 0.516 nan 8.240 nan 0.000 0.448 66 I N 1.270 121.925 120.570 0.141 0.000 2.556 66 I HA 0.046 4.216 4.170 0.000 0.000 0.251 66 I C 2.041 178.213 176.117 0.092 0.000 1.105 66 I CA 0.924 62.290 61.300 0.110 0.000 1.436 66 I CB -0.873 37.186 38.000 0.098 0.000 1.139 66 I HN 0.494 nan 8.210 nan 0.000 0.438 67 S N 0.301 116.047 115.700 0.078 0.000 2.556 67 S HA 0.141 4.611 4.470 0.000 0.000 0.216 67 S C 0.752 175.388 174.600 0.060 0.000 0.970 67 S CA 0.092 58.324 58.200 0.053 0.000 0.912 67 S CB 0.064 63.283 63.200 0.032 0.000 0.790 67 S HN 0.596 nan 8.310 nan 0.000 0.504 68 S N 0.028 115.783 115.700 0.091 0.000 2.727 68 S HA 0.434 4.904 4.470 0.000 0.000 0.278 68 S C -1.319 173.383 174.600 0.169 0.000 1.186 68 S CA -0.927 57.332 58.200 0.098 0.000 0.836 68 S CB 0.978 64.214 63.200 0.059 0.000 1.186 68 S HN 0.117 nan 8.310 nan 0.000 0.499 69 Q N 0.411 120.301 119.800 0.150 0.000 2.364 69 Q HA 0.387 4.727 4.340 0.000 0.000 0.267 69 Q C -0.238 175.776 176.000 0.024 0.000 0.999 69 Q CA 0.136 56.053 55.803 0.189 0.000 0.886 69 Q CB 0.748 29.556 28.738 0.117 0.000 1.243 69 Q HN 0.715 nan 8.270 nan 0.000 0.415 70 T N 1.254 115.657 114.554 -0.252 0.000 2.899 70 T HA 0.362 4.712 4.350 0.000 0.000 0.284 70 T C -0.366 174.191 174.700 -0.238 0.000 1.004 70 T CA -0.419 61.447 62.100 -0.390 0.000 1.043 70 T CB 0.668 68.998 68.868 -0.898 0.000 1.013 70 T HN 0.727 nan 8.240 nan 0.000 0.518 71 S N 3.188 118.795 115.700 -0.154 0.000 2.687 71 S HA 0.379 4.849 4.470 0.000 0.000 0.283 71 S C 1.173 175.701 174.600 -0.120 0.000 1.170 71 S CA -0.901 57.238 58.200 -0.101 0.000 1.008 71 S CB 1.004 64.170 63.200 -0.058 0.000 1.026 71 S HN 0.552 nan 8.310 nan 0.000 0.541 72 L N 0.947 122.115 121.223 -0.093 0.000 2.042 72 L HA -0.058 4.282 4.340 0.000 0.000 0.210 72 L C 1.727 178.516 176.870 -0.135 0.000 1.076 72 L CA 2.019 56.799 54.840 -0.101 0.000 0.749 72 L CB -1.170 40.846 42.059 -0.072 0.000 0.893 72 L HN 0.770 nan 8.230 nan 0.000 0.432 73 D N -0.334 119.992 120.400 -0.122 0.000 2.104 73 D HA -0.212 4.428 4.640 0.000 0.000 0.194 73 D C 2.116 178.324 176.300 -0.153 0.000 0.994 73 D CA 1.516 55.425 54.000 -0.152 0.000 0.830 73 D CB -0.030 40.705 40.800 -0.108 0.000 0.959 73 D HN 0.501 nan 8.370 nan 0.000 0.452 74 E N 0.296 120.434 120.200 -0.104 0.000 2.077 74 E HA -0.192 4.158 4.350 0.000 0.000 0.193 74 E C 2.222 178.780 176.600 -0.071 0.000 0.989 74 E CA 0.809 57.166 56.400 -0.072 0.000 0.800 74 E CB -0.049 29.623 29.700 -0.047 0.000 0.746 74 E HN 0.396 nan 8.360 nan 0.000 0.452 75 Q N 0.269 120.012 119.800 -0.095 0.000 2.084 75 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 75 Q C 2.293 178.259 176.000 -0.057 0.000 0.978 75 Q CA 1.132 56.905 55.803 -0.050 0.000 0.844 75 Q CB -0.100 28.591 28.738 -0.078 0.000 0.898 75 Q HN 0.346 nan 8.270 nan 0.000 0.426 76 I N 0.494 120.947 120.570 -0.195 0.000 2.179 76 I HA -0.283 3.887 4.170 0.000 0.000 0.242 76 I C 2.429 178.348 176.117 -0.330 0.000 1.088 76 I CA 1.014 62.086 61.300 -0.379 0.000 1.357 76 I CB -0.414 37.122 38.000 -0.773 0.000 1.051 76 I HN 0.169 nan 8.210 nan 0.000 0.409 77 A N -0.364 122.299 122.820 -0.261 0.000 1.902 77 A HA -0.273 4.047 4.320 0.000 0.000 0.217 77 A C 2.521 180.098 177.584 -0.012 0.000 1.181 77 A CA 1.865 53.814 52.037 -0.146 0.000 0.623 77 A CB -1.329 17.601 19.000 -0.117 0.000 0.818 77 A HN 0.604 nan 8.150 nan 0.000 0.443 78 C N -1.233 118.073 119.300 0.011 0.000 2.429 78 C HA -0.123 4.337 4.460 0.000 0.000 0.277 78 C C 2.625 177.658 174.990 0.071 0.000 1.262 78 C CA 1.386 60.423 59.018 0.032 0.000 1.733 78 C CB -1.385 26.410 27.740 0.091 0.000 2.010 78 C HN 0.737 nan 8.230 nan 0.000 0.483 79 H N -1.870 117.256 119.070 0.092 0.000 2.387 79 H HA -0.171 4.385 4.556 0.000 0.000 0.299 79 H C 2.071 177.467 175.328 0.113 0.000 1.090 79 H CA 2.299 58.451 56.048 0.172 0.000 1.332 79 H CB -0.499 29.367 29.762 0.173 0.000 1.386 79 H HN 0.701 nan 8.280 nan 0.000 0.516 80 Y N 0.952 121.288 120.300 0.061 0.000 2.163 80 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 80 Y C 2.547 178.431 175.900 -0.026 0.000 1.136 80 Y CA 1.330 59.465 58.100 0.058 0.000 1.147 80 Y CB -0.322 38.191 38.460 0.088 0.000 0.987 80 Y HN 0.098 nan 8.280 nan 0.000 0.509 81 I N 0.229 120.796 120.570 -0.006 0.000 2.226 81 I HA -0.292 3.879 4.170 0.000 0.000 0.245 81 I C 2.258 178.234 176.117 -0.235 0.000 1.100 81 I CA 1.472 62.699 61.300 -0.121 0.000 1.374 81 I CB -1.273 36.676 38.000 -0.086 0.000 1.057 81 I HN 0.349 nan 8.210 nan 0.000 0.413 82 L N 0.683 121.759 121.223 -0.245 0.000 2.376 82 L HA -0.110 4.230 4.340 0.000 0.000 0.219 82 L C 2.617 179.340 176.870 -0.245 0.000 1.133 82 L CA 0.925 55.604 54.840 -0.268 0.000 0.816 82 L CB -0.430 41.415 42.059 -0.356 0.000 0.933 82 L HN 0.317 nan 8.230 nan 0.000 0.449 83 S N -0.323 115.191 115.700 -0.309 0.000 2.423 83 S HA -0.062 4.408 4.470 0.000 0.000 0.231 83 S C 1.765 176.222 174.600 -0.238 0.000 1.014 83 S CA 0.755 58.779 58.200 -0.292 0.000 0.965 83 S CB -0.214 62.790 63.200 -0.326 0.000 0.785 83 S HN 0.523 nan 8.310 nan 0.000 0.495 84 G N 1.255 109.890 108.800 -0.275 0.000 2.168 84 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 84 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 84 G C 0.393 175.167 174.900 -0.210 0.000 0.977 84 G CA 0.794 45.768 45.100 -0.211 0.000 0.659 84 G HN 0.627 nan 8.290 nan 0.000 0.533 85 D N 0.617 120.828 120.400 -0.314 0.000 2.133 85 D HA 0.143 4.783 4.640 0.000 0.000 0.195 85 D C 1.828 178.051 176.300 -0.129 0.000 0.997 85 D CA 1.942 55.806 54.000 -0.225 0.000 0.840 85 D CB -0.288 40.342 40.800 -0.284 0.000 0.947 85 D HN 1.150 nan 8.370 nan 0.000 0.452 86 A N 0.030 122.750 122.820 -0.167 0.000 2.401 86 A HA 0.152 4.472 4.320 0.000 0.000 0.259 86 A C 0.860 178.416 177.584 -0.047 0.000 1.103 86 A CA -0.242 51.789 52.037 -0.010 0.000 0.789 86 A CB 0.501 19.553 19.000 0.087 0.000 1.035 86 A HN 0.198 nan 8.150 nan 0.000 0.491 87 D N 0.347 120.719 120.400 -0.047 0.000 2.194 87 D HA 0.095 4.735 4.640 0.000 0.000 0.204 87 D C 0.581 176.824 176.300 -0.095 0.000 0.964 87 D CA 1.655 55.624 54.000 -0.052 0.000 0.846 87 D CB -0.103 40.662 40.800 -0.059 0.000 0.962 87 D HN 0.638 nan 8.370 nan 0.000 0.490 88 L N -3.128 118.004 121.223 -0.152 0.000 2.775 88 L HA 0.472 4.812 4.340 0.000 0.000 0.263 88 L C -1.766 175.049 176.870 -0.092 0.000 1.017 88 L CA -1.115 53.624 54.840 -0.168 0.000 0.891 88 L CB 1.707 43.528 42.059 -0.396 0.000 1.482 88 L HN -0.344 nan 8.230 nan 0.000 0.410 89 L N 1.781 122.969 121.223 -0.058 0.000 2.334 89 L HA 0.612 4.952 4.340 0.000 0.000 0.276 89 L C -0.719 176.142 176.870 -0.014 0.000 1.014 89 L CA -0.627 54.207 54.840 -0.010 0.000 0.815 89 L CB 2.193 44.252 42.059 0.001 0.000 1.268 89 L HN 0.499 nan 8.230 nan 0.000 0.428 90 I N 2.499 123.077 120.570 0.013 0.000 2.307 90 I HA 0.188 4.358 4.170 0.000 0.000 0.289 90 I C -0.280 175.849 176.117 0.020 0.000 1.021 90 I CA -0.281 61.030 61.300 0.019 0.000 1.224 90 I CB 1.289 39.312 38.000 0.039 0.000 1.376 90 I HN 0.532 nan 8.210 nan 0.000 0.470 91 N N 6.873 125.580 118.700 0.011 0.000 2.462 91 N HA 0.230 4.970 4.740 0.000 0.000 0.242 91 N C -0.940 174.576 175.510 0.010 0.000 1.010 91 N CA -0.340 52.715 53.050 0.008 0.000 0.939 91 N CB 1.165 39.654 38.487 0.004 0.000 1.127 91 N HN 0.238 nan 8.380 nan 0.000 0.509 92 V N 3.950 123.869 119.914 0.008 0.000 2.455 92 V HA 0.261 4.381 4.120 0.000 0.000 0.273 92 V C 0.071 176.170 176.094 0.008 0.000 1.045 92 V CA -0.532 61.772 62.300 0.008 0.000 0.976 92 V CB 0.937 32.764 31.823 0.007 0.000 0.993 92 V HN 0.368 nan 8.190 nan 0.000 0.475 93 V N 4.080 124.002 119.914 0.014 0.000 2.409 93 V HA 0.302 4.422 4.120 0.000 0.000 0.291 93 V C -0.163 175.945 176.094 0.024 0.000 1.020 93 V CA -0.723 61.591 62.300 0.023 0.000 0.848 93 V CB 1.996 33.835 31.823 0.027 0.000 0.990 93 V HN 0.913 nan 8.190 nan 0.000 0.430 94 D N 4.255 124.674 120.400 0.032 0.000 2.342 94 D HA 0.272 4.912 4.640 0.000 0.000 0.260 94 D C 1.150 177.470 176.300 0.034 0.000 1.278 94 D CA 0.357 54.377 54.000 0.033 0.000 0.910 94 D CB 1.664 42.490 40.800 0.044 0.000 1.079 94 D HN 0.628 nan 8.370 nan 0.000 0.496 95 A N 3.207 126.042 122.820 0.025 0.000 2.084 95 A HA -0.187 4.133 4.320 0.000 0.000 0.221 95 A C 2.043 179.641 177.584 0.023 0.000 1.161 95 A CA 1.846 53.896 52.037 0.021 0.000 0.653 95 A CB -0.451 18.559 19.000 0.015 0.000 0.802 95 A HN 0.600 nan 8.150 nan 0.000 0.457 96 S N -1.174 114.541 115.700 0.025 0.000 2.562 96 S HA 0.075 4.545 4.470 0.000 0.000 0.221 96 S C 0.551 175.169 174.600 0.031 0.000 0.975 96 S CA 0.289 58.504 58.200 0.025 0.000 0.918 96 S CB -0.089 63.124 63.200 0.022 0.000 0.772 96 S HN 0.496 nan 8.310 nan 0.000 0.531 97 N N 0.917 119.641 118.700 0.040 0.000 2.646 97 N HA 0.252 4.992 4.740 0.000 0.000 0.303 97 N C 0.156 175.700 175.510 0.056 0.000 1.921 97 N CA -0.115 52.964 53.050 0.049 0.000 0.872 97 N CB 1.212 39.739 38.487 0.067 0.000 1.327 97 N HN 0.194 nan 8.380 nan 0.000 0.492 98 L N 1.194 122.443 121.223 0.043 0.000 2.017 98 L HA -0.064 4.276 4.340 0.000 0.000 0.208 98 L C 2.282 179.184 176.870 0.053 0.000 1.073 98 L CA 2.061 56.927 54.840 0.043 0.000 0.745 98 L CB -0.183 41.892 42.059 0.027 0.000 0.894 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 E N -0.598 119.628 120.200 0.044 0.000 2.058 99 E HA -0.327 4.023 4.350 0.000 0.000 0.194 99 E C 2.437 179.087 176.600 0.083 0.000 0.997 99 E CA 1.516 57.945 56.400 0.048 0.000 0.801 99 E CB -0.187 29.533 29.700 0.033 0.000 0.746 99 E HN 0.457 nan 8.360 nan 0.000 0.450 100 R N 0.381 120.927 120.500 0.076 0.000 2.081 100 R HA -0.092 4.248 4.340 0.000 0.000 0.235 100 R C 2.062 178.467 176.300 0.175 0.000 1.131 100 R CA 1.830 57.983 56.100 0.088 0.000 0.960 100 R CB -0.146 30.177 30.300 0.038 0.000 0.856 100 R HN 0.241 nan 8.270 nan 0.000 0.436 101 N N 0.221 119.018 118.700 0.161 0.000 2.309 101 N HA -0.124 4.616 4.740 0.000 0.000 0.182 101 N C 1.546 177.148 175.510 0.154 0.000 1.018 101 N CA 0.994 54.144 53.050 0.165 0.000 0.876 101 N CB 0.034 38.586 38.487 0.108 0.000 0.972 101 N HN 0.292 nan 8.380 nan 0.000 0.434 102 L N -0.026 121.279 121.223 0.137 0.000 2.465 102 L HA -0.108 4.232 4.340 0.000 0.000 0.224 102 L C 2.085 179.052 176.870 0.162 0.000 1.145 102 L CA 0.315 55.224 54.840 0.114 0.000 0.834 102 L CB -0.346 41.757 42.059 0.072 0.000 0.944 102 L HN 0.173 nan 8.230 nan 0.000 0.451 103 Y N 0.575 120.925 120.300 0.083 0.000 2.128 103 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 103 Y C 2.320 178.285 175.900 0.107 0.000 1.154 103 Y CA 1.823 59.985 58.100 0.103 0.000 1.149 103 Y CB 0.017 38.550 38.460 0.120 0.000 0.976 103 Y HN 0.109 nan 8.280 nan 0.000 0.505 104 L N -0.433 120.938 121.223 0.245 0.000 2.027 104 L HA -0.159 4.181 4.340 0.000 0.000 0.206 104 L C 2.225 179.113 176.870 0.031 0.000 1.074 104 L CA 2.571 57.484 54.840 0.122 0.000 0.745 104 L CB -1.274 40.860 42.059 0.125 0.000 0.898 104 L HN 0.244 nan 8.230 nan 0.000 0.433 105 T N 0.271 114.850 114.554 0.041 0.000 2.653 105 T HA -0.279 4.071 4.350 0.000 0.000 0.268 105 T C 1.838 176.527 174.700 -0.018 0.000 1.035 105 T CA 2.003 64.108 62.100 0.009 0.000 1.154 105 T CB -0.661 68.221 68.868 0.024 0.000 0.862 105 T HN 0.335 nan 8.240 nan 0.000 0.441 106 L N 1.140 122.354 121.223 -0.016 0.000 2.043 106 L HA -0.172 4.168 4.340 0.000 0.000 0.212 106 L C 2.531 179.377 176.870 -0.040 0.000 1.075 106 L CA 1.786 56.610 54.840 -0.027 0.000 0.752 106 L CB -0.740 41.299 42.059 -0.033 0.000 0.891 106 L HN 0.308 nan 8.230 nan 0.000 0.432 107 Q N -0.820 118.941 119.800 -0.066 0.000 2.050 107 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 107 Q C 2.269 178.097 176.000 -0.286 0.000 0.980 107 Q CA 2.027 57.769 55.803 -0.102 0.000 0.840 107 Q CB -0.351 28.360 28.738 -0.044 0.000 0.898 107 Q HN 0.553 nan 8.270 nan 0.000 0.424 108 L N 0.262 121.369 121.223 -0.193 0.000 2.046 108 L HA -0.212 4.128 4.340 0.000 0.000 0.208 108 L C 2.339 179.106 176.870 -0.173 0.000 1.077 108 L CA 1.018 55.740 54.840 -0.197 0.000 0.747 108 L CB -0.521 41.472 42.059 -0.110 0.000 0.896 108 L HN 0.233 nan 8.230 nan 0.000 0.432 109 L N -0.697 120.460 121.223 -0.110 0.000 2.109 109 L HA -0.139 4.202 4.340 0.000 0.000 0.207 109 L C 2.580 179.408 176.870 -0.070 0.000 1.086 109 L CA 1.037 55.835 54.840 -0.070 0.000 0.760 109 L CB -0.483 41.557 42.059 -0.031 0.000 0.910 109 L HN 0.261 nan 8.230 nan 0.000 0.437 110 E N 0.316 120.471 120.200 -0.075 0.000 2.153 110 E HA -0.191 4.159 4.350 0.000 0.000 0.194 110 E C 2.217 178.734 176.600 -0.138 0.000 0.988 110 E CA 1.002 57.391 56.400 -0.019 0.000 0.811 110 E CB -0.077 29.712 29.700 0.147 0.000 0.746 110 E HN 0.489 nan 8.360 nan 0.000 0.466 111 L N -0.338 120.669 121.223 -0.361 0.000 2.465 111 L HA 0.012 4.352 4.340 0.000 0.000 0.224 111 L C 1.403 178.155 176.870 -0.196 0.000 1.145 111 L CA 0.523 55.131 54.840 -0.386 0.000 0.834 111 L CB -0.131 41.566 42.059 -0.603 0.000 0.944 111 L HN 0.269 nan 8.230 nan 0.000 0.451 112 G N 0.416 109.136 108.800 -0.134 0.000 2.147 112 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 112 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 112 G C 0.221 175.075 174.900 -0.076 0.000 1.005 112 G CA -0.283 44.770 45.100 -0.078 0.000 0.713 112 G HN 0.155 nan 8.290 nan 0.000 0.515 113 I N 0.812 121.320 120.570 -0.103 0.000 2.471 113 I HA 0.234 4.404 4.170 0.000 0.000 0.286 113 I C -1.769 174.324 176.117 -0.039 0.000 1.079 113 I CA -3.097 58.154 61.300 -0.082 0.000 1.398 113 I CB 0.306 38.240 38.000 -0.110 0.000 1.403 113 I HN -0.144 nan 8.210 nan 0.000 0.530 114 P HA 0.008 nan 4.420 nan 0.000 0.260 114 P C -0.648 176.654 177.300 0.003 0.000 1.185 114 P CA 0.305 63.430 63.100 0.042 0.000 0.763 114 P CB 0.352 32.118 31.700 0.109 0.000 0.776 115 C N 4.977 124.287 119.300 0.015 0.000 2.698 115 C HA 0.566 5.027 4.460 0.000 0.000 0.309 115 C C -0.222 174.776 174.990 0.013 0.000 1.186 115 C CA -0.376 58.641 59.018 -0.003 0.000 1.474 115 C CB 0.903 28.638 27.740 -0.009 0.000 2.020 115 C HN 0.477 nan 8.230 nan 0.000 0.474 116 I N 3.244 123.816 120.570 0.002 0.000 2.436 116 I HA 0.378 4.548 4.170 0.000 0.000 0.289 116 I C -0.430 175.694 176.117 0.011 0.000 1.010 116 I CA -0.503 60.806 61.300 0.014 0.000 1.098 116 I CB 1.702 39.711 38.000 0.014 0.000 1.266 116 I HN 0.235 nan 8.210 nan 0.000 0.434 117 V N 5.784 125.705 119.914 0.013 0.000 2.432 117 V HA 0.429 4.549 4.120 0.000 0.000 0.271 117 V C 0.539 176.639 176.094 0.011 0.000 1.046 117 V CA -0.387 61.920 62.300 0.012 0.000 0.945 117 V CB 1.235 33.066 31.823 0.013 0.000 0.992 117 V HN 0.812 nan 8.190 nan 0.000 0.471 118 A N 6.722 129.547 122.820 0.009 0.000 2.280 118 A HA 0.598 4.918 4.320 0.000 0.000 0.320 118 A C -0.412 177.176 177.584 0.006 0.000 1.366 118 A CA -0.419 51.621 52.037 0.005 0.000 0.938 118 A CB 0.188 19.188 19.000 0.001 0.000 1.157 118 A HN 0.826 nan 8.150 nan 0.000 0.536 119 L N 4.506 125.733 121.223 0.007 0.000 2.283 119 L HA 0.222 4.562 4.340 0.000 0.000 0.287 119 L C -0.090 176.783 176.870 0.006 0.000 1.073 119 L CA -0.444 54.401 54.840 0.009 0.000 0.822 119 L CB 0.240 42.305 42.059 0.009 0.000 1.186 119 L HN 0.982 nan 8.230 nan 0.000 0.436 120 N N 5.082 123.787 118.700 0.008 0.000 2.906 120 N HA 0.467 5.207 4.740 0.000 0.000 0.327 120 N C 0.125 175.640 175.510 0.009 0.000 1.344 120 N CA -0.760 52.294 53.050 0.005 0.000 0.823 120 N CB 0.988 39.477 38.487 0.003 0.000 1.351 120 N HN 0.504 nan 8.380 nan 0.000 0.604 121 M N -1.055 118.549 119.600 0.008 0.000 2.653 121 M HA -0.179 4.301 4.480 0.000 0.000 0.203 121 M C 0.140 176.446 176.300 0.009 0.000 0.502 121 M CA 0.349 55.655 55.300 0.010 0.000 0.601 121 M CB -2.388 30.221 32.600 0.015 0.000 2.228 121 M HN 0.565 nan 8.290 nan 0.000 0.711 122 L N -0.252 120.975 121.223 0.006 0.000 2.083 122 L HA -0.196 4.144 4.340 0.000 0.000 0.209 122 L C 1.863 178.736 176.870 0.005 0.000 1.083 122 L CA 2.167 57.011 54.840 0.006 0.000 0.752 122 L CB -0.451 41.610 42.059 0.003 0.000 0.899 122 L HN 0.367 nan 8.230 nan 0.000 0.433 123 D N 0.463 120.866 120.400 0.004 0.000 2.123 123 D HA -0.191 4.449 4.640 0.000 0.000 0.196 123 D C 2.214 178.517 176.300 0.005 0.000 0.992 123 D CA 1.286 55.288 54.000 0.004 0.000 0.833 123 D CB -0.117 40.684 40.800 0.003 0.000 0.954 123 D HN 0.260 nan 8.370 nan 0.000 0.455 124 I N 0.817 121.392 120.570 0.007 0.000 2.252 124 I HA -0.239 3.931 4.170 0.000 0.000 0.245 124 I C 2.404 178.527 176.117 0.010 0.000 1.102 124 I CA 0.869 62.175 61.300 0.009 0.000 1.385 124 I CB -0.203 37.804 38.000 0.011 0.000 1.064 124 I HN -0.005 nan 8.210 nan 0.000 0.414 125 A N 0.317 123.144 122.820 0.010 0.000 1.883 125 A HA -0.297 4.023 4.320 0.000 0.000 0.217 125 A C 2.290 179.879 177.584 0.008 0.000 1.186 125 A CA 2.106 54.149 52.037 0.011 0.000 0.624 125 A CB -0.735 18.271 19.000 0.011 0.000 0.822 125 A HN 0.499 nan 8.150 nan 0.000 0.444 126 E N -0.025 120.179 120.200 0.007 0.000 2.118 126 E HA -0.239 4.111 4.350 0.000 0.000 0.195 126 E C 1.911 178.514 176.600 0.005 0.000 0.992 126 E CA 1.644 58.047 56.400 0.005 0.000 0.804 126 E CB -0.111 29.591 29.700 0.004 0.000 0.741 126 E HN 0.640 nan 8.360 nan 0.000 0.458 127 K N -0.136 120.267 120.400 0.006 0.000 2.148 127 K HA -0.109 4.211 4.320 0.000 0.000 0.204 127 K C 1.786 178.389 176.600 0.006 0.000 1.050 127 K CA 1.119 57.409 56.287 0.005 0.000 0.942 127 K CB 0.035 32.538 32.500 0.005 0.000 0.724 127 K HN 0.246 nan 8.250 nan 0.000 0.446 128 Q N 0.875 120.680 119.800 0.007 0.000 2.282 128 Q HA 0.059 4.399 4.340 0.000 0.000 0.205 128 Q C -0.590 175.414 176.000 0.007 0.000 0.915 128 Q CA -0.214 55.593 55.803 0.007 0.000 0.949 128 Q CB 0.166 28.909 28.738 0.009 0.000 1.035 128 Q HN 0.230 nan 8.270 nan 0.000 0.484 129 N N 0.278 118.982 118.700 0.006 0.000 2.725 129 N HA -0.198 4.542 4.740 0.000 0.000 0.249 129 N C -0.956 174.557 175.510 0.006 0.000 1.103 129 N CA 0.998 54.051 53.050 0.005 0.000 0.707 129 N CB -1.632 36.858 38.487 0.004 0.000 1.043 129 N HN 0.365 nan 8.380 nan 0.000 0.553 130 I N 1.251 121.824 120.570 0.007 0.000 2.304 130 I HA 0.206 4.376 4.170 0.000 0.000 0.291 130 I C 0.882 177.003 176.117 0.006 0.000 1.018 130 I CA -0.533 60.771 61.300 0.007 0.000 1.260 130 I CB 0.864 38.870 38.000 0.009 0.000 1.390 130 I HN 0.013 nan 8.210 nan 0.000 0.475 131 R N 7.166 127.669 120.500 0.005 0.000 2.534 131 R HA 0.730 5.070 4.340 0.000 0.000 0.301 131 R C -1.487 174.815 176.300 0.004 0.000 0.961 131 R CA -0.704 55.399 56.100 0.005 0.000 0.871 131 R CB 1.870 32.173 30.300 0.003 0.000 1.170 131 R HN 0.492 nan 8.270 nan 0.000 0.446 132 I N 1.919 122.492 120.570 0.005 0.000 2.378 132 I HA 0.174 4.344 4.170 0.000 0.000 0.291 132 I C 0.107 176.227 176.117 0.004 0.000 0.992 132 I CA -0.793 60.510 61.300 0.004 0.000 1.154 132 I CB 2.079 40.083 38.000 0.007 0.000 1.315 132 I HN 0.706 nan 8.210 nan 0.000 0.448 133 E N 6.207 126.409 120.200 0.002 0.000 1.985 133 E HA 0.104 4.454 4.350 0.000 0.000 0.268 133 E C 0.956 177.558 176.600 0.003 0.000 1.219 133 E CA -0.051 56.350 56.400 0.002 0.000 0.942 133 E CB 0.423 30.123 29.700 0.000 0.000 1.045 133 E HN 0.569 nan 8.360 nan 0.000 0.413 134 I N 3.667 124.240 120.570 0.004 0.000 2.151 134 I HA -0.342 3.828 4.170 0.000 0.000 0.243 134 I C 1.342 177.463 176.117 0.006 0.000 1.080 134 I CA 1.170 62.473 61.300 0.006 0.000 1.339 134 I CB -0.086 37.917 38.000 0.006 0.000 1.039 134 I HN 0.532 nan 8.210 nan 0.000 0.409 135 D N 0.700 121.103 120.400 0.005 0.000 2.224 135 D HA -0.052 4.588 4.640 0.000 0.000 0.205 135 D C 2.210 178.512 176.300 0.003 0.000 0.965 135 D CA 1.233 55.236 54.000 0.005 0.000 0.852 135 D CB -0.123 40.680 40.800 0.005 0.000 0.947 135 D HN 0.337 nan 8.370 nan 0.000 0.494 136 A N 0.753 123.574 122.820 0.002 0.000 1.902 136 A HA -0.134 4.186 4.320 0.000 0.000 0.217 136 A C 2.099 179.682 177.584 -0.001 0.000 1.181 136 A CA 0.897 52.934 52.037 -0.001 0.000 0.623 136 A CB -0.615 18.383 19.000 -0.002 0.000 0.818 136 A HN 0.229 nan 8.150 nan 0.000 0.443 137 L N -0.227 120.997 121.223 0.001 0.000 2.027 137 L HA -0.084 4.256 4.340 0.000 0.000 0.206 137 L C 2.631 179.503 176.870 0.004 0.000 1.074 137 L CA 2.558 57.399 54.840 0.002 0.000 0.745 137 L CB -0.900 41.162 42.059 0.004 0.000 0.898 137 L HN 0.355 nan 8.230 nan 0.000 0.433 138 S N -0.772 114.932 115.700 0.006 0.000 2.370 138 S HA -0.217 4.253 4.470 0.000 0.000 0.226 138 S C 2.168 176.772 174.600 0.007 0.000 1.033 138 S CA 1.376 59.581 58.200 0.009 0.000 1.011 138 S CB -0.503 62.703 63.200 0.011 0.000 0.852 138 S HN 0.642 nan 8.310 nan 0.000 0.457 139 A N 1.556 124.379 122.820 0.005 0.000 1.908 139 A HA -0.082 4.238 4.320 0.000 0.000 0.218 139 A C 2.288 179.874 177.584 0.002 0.000 1.181 139 A CA 1.445 53.484 52.037 0.004 0.000 0.627 139 A CB -0.551 18.450 19.000 0.002 0.000 0.818 139 A HN 0.631 nan 8.150 nan 0.000 0.445 140 R N -0.871 119.629 120.500 0.000 0.000 2.119 140 R HA 0.134 4.474 4.340 0.000 0.000 0.222 140 R C 1.830 178.130 176.300 0.000 0.000 1.088 140 R CA 1.027 57.125 56.100 -0.002 0.000 0.984 140 R CB -0.289 30.007 30.300 -0.007 0.000 0.884 140 R HN 0.491 nan 8.270 nan 0.000 0.447 141 L N -0.805 120.420 121.223 0.002 0.000 2.307 141 L HA 0.159 4.499 4.340 0.000 0.000 0.211 141 L C 1.196 178.070 176.870 0.006 0.000 1.099 141 L CA 0.601 55.444 54.840 0.003 0.000 0.816 141 L CB -0.099 41.963 42.059 0.005 0.000 0.952 141 L HN 0.419 nan 8.230 nan 0.000 0.455 142 G N 0.664 109.469 108.800 0.008 0.000 2.176 142 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 142 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 142 G C 0.103 175.011 174.900 0.014 0.000 1.024 142 G CA 0.209 45.315 45.100 0.010 0.000 0.755 142 G HN 0.502 nan 8.290 nan 0.000 0.507 143 C N -3.191 116.118 119.300 0.016 0.000 3.171 143 C HA 0.927 5.387 4.460 0.000 0.000 0.308 143 C C -2.515 172.490 174.990 0.025 0.000 1.334 143 C CA -2.385 56.647 59.018 0.023 0.000 1.473 143 C CB 1.576 29.328 27.740 0.021 0.000 1.866 143 C HN 0.170 nan 8.230 nan 0.000 0.465 144 P HA 0.342 nan 4.420 nan 0.000 0.269 144 P C -0.865 176.450 177.300 0.024 0.000 1.209 144 P CA 0.049 63.168 63.100 0.032 0.000 0.776 144 P CB 0.491 32.218 31.700 0.045 0.000 0.876 145 V N 4.873 124.799 119.914 0.020 0.000 2.409 145 V HA 0.311 4.431 4.120 0.000 0.000 0.290 145 V C -0.245 175.858 176.094 0.014 0.000 1.017 145 V CA -0.451 61.859 62.300 0.015 0.000 0.841 145 V CB 1.454 33.285 31.823 0.013 0.000 1.003 145 V HN 0.354 nan 8.190 nan 0.000 0.426 146 I N 7.311 127.889 120.570 0.013 0.000 2.355 146 I HA 0.406 4.576 4.170 0.000 0.000 0.288 146 I C -2.357 173.763 176.117 0.005 0.000 0.999 146 I CA -2.804 58.502 61.300 0.010 0.000 1.163 146 I CB 1.975 39.981 38.000 0.010 0.000 1.316 146 I HN 0.369 nan 8.210 nan 0.000 0.454 147 P HA 0.164 nan 4.420 nan 0.000 0.276 147 P C -0.140 177.158 177.300 -0.003 0.000 1.253 147 P CA -0.248 62.853 63.100 0.002 0.000 0.766 147 P CB 0.841 32.543 31.700 0.002 0.000 0.845 148 L N 4.376 125.595 121.223 -0.005 0.000 2.376 148 L HA 0.084 4.424 4.340 0.000 0.000 0.250 148 L C 0.490 177.354 176.870 -0.011 0.000 1.335 148 L CA -0.597 54.236 54.840 -0.012 0.000 1.214 148 L CB -0.224 41.826 42.059 -0.014 0.000 1.395 148 L HN 0.144 nan 8.230 nan 0.000 0.424 149 V N 1.520 121.428 119.914 -0.010 0.000 2.509 149 V HA -0.118 4.002 4.120 0.000 0.000 0.297 149 V C 1.610 177.696 176.094 -0.013 0.000 1.014 149 V CA 0.870 63.165 62.300 -0.009 0.000 1.127 149 V CB 1.241 33.059 31.823 -0.008 0.000 0.925 149 V HN 0.871 nan 8.190 nan 0.000 0.480 150 S N 3.226 118.920 115.700 -0.011 0.000 2.383 150 S HA -0.096 4.374 4.470 0.000 0.000 0.227 150 S C 0.975 175.567 174.600 -0.013 0.000 1.026 150 S CA 0.695 58.887 58.200 -0.013 0.000 0.981 150 S CB -0.485 62.710 63.200 -0.009 0.000 0.818 150 S HN 0.724 nan 8.310 nan 0.000 0.472 151 T N 3.261 117.808 114.554 -0.011 0.000 2.829 151 T HA 0.282 4.632 4.350 0.000 0.000 0.293 151 T C 0.422 175.115 174.700 -0.012 0.000 0.970 151 T CA -0.001 62.093 62.100 -0.010 0.000 1.168 151 T CB 0.058 68.922 68.868 -0.007 0.000 0.911 151 T HN 0.457 nan 8.240 nan 0.000 0.535 152 R N 1.792 122.284 120.500 -0.013 0.000 3.847 152 R HA -0.231 4.109 4.340 0.000 0.000 0.304 152 R C 1.233 177.520 176.300 -0.020 0.000 1.203 152 R CA 0.630 56.721 56.100 -0.015 0.000 0.835 152 R CB -2.000 28.293 30.300 -0.012 0.000 1.253 152 R HN 1.236 nan 8.270 nan 0.000 0.516 153 G N -0.090 108.695 108.800 -0.025 0.000 2.225 153 G HA2 -0.390 3.570 3.960 0.000 0.000 0.267 153 G HA3 -0.390 3.570 3.960 0.000 0.000 0.267 153 G C 0.846 175.726 174.900 -0.033 0.000 1.024 153 G CA 0.768 45.847 45.100 -0.034 0.000 0.784 153 G HN 0.514 nan 8.290 nan 0.000 0.507 154 R N -0.275 120.211 120.500 -0.024 0.000 2.096 154 R HA -0.012 4.328 4.340 0.000 0.000 0.235 154 R C 3.003 179.290 176.300 -0.022 0.000 1.127 154 R CA 1.567 57.655 56.100 -0.019 0.000 0.968 154 R CB -0.427 29.865 30.300 -0.012 0.000 0.861 154 R HN 0.442 nan 8.270 nan 0.000 0.440 155 G N 0.946 109.731 108.800 -0.025 0.000 2.422 155 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 155 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 155 G C 1.418 176.294 174.900 -0.040 0.000 1.146 155 G CA 0.548 45.633 45.100 -0.026 0.000 0.769 155 G HN 0.165 nan 8.290 nan 0.000 0.547 156 I N 0.521 121.055 120.570 -0.060 0.000 2.179 156 I HA -0.130 4.040 4.170 0.000 0.000 0.242 156 I C 2.717 178.786 176.117 -0.080 0.000 1.088 156 I CA 1.001 62.242 61.300 -0.097 0.000 1.357 156 I CB -0.058 37.865 38.000 -0.128 0.000 1.051 156 I HN 0.071 nan 8.210 nan 0.000 0.409 157 E N 0.791 120.960 120.200 -0.051 0.000 2.085 157 E HA -0.220 4.130 4.350 0.000 0.000 0.194 157 E C 2.295 178.891 176.600 -0.007 0.000 0.994 157 E CA 1.551 57.935 56.400 -0.026 0.000 0.801 157 E CB -0.393 29.297 29.700 -0.016 0.000 0.743 157 E HN 0.532 nan 8.360 nan 0.000 0.453 158 A N 0.908 123.723 122.820 -0.008 0.000 1.968 158 A HA -0.097 4.223 4.320 0.000 0.000 0.217 158 A C 2.193 179.784 177.584 0.011 0.000 1.169 158 A CA 0.873 52.913 52.037 0.005 0.000 0.638 158 A CB -0.413 18.589 19.000 0.002 0.000 0.812 158 A HN 0.230 nan 8.150 nan 0.000 0.446 159 L N -0.016 121.203 121.223 -0.006 0.000 2.046 159 L HA -0.104 4.236 4.340 0.000 0.000 0.208 159 L C 2.113 179.002 176.870 0.033 0.000 1.077 159 L CA 2.087 56.927 54.840 -0.001 0.000 0.747 159 L CB -0.525 41.511 42.059 -0.039 0.000 0.896 159 L HN 0.324 nan 8.230 nan 0.000 0.432 160 K N -0.975 119.443 120.400 0.030 0.000 2.057 160 K HA -0.163 4.157 4.320 0.000 0.000 0.206 160 K C 2.011 178.679 176.600 0.113 0.000 1.050 160 K CA 1.396 57.745 56.287 0.102 0.000 0.935 160 K CB -0.431 32.121 32.500 0.087 0.000 0.715 160 K HN 0.229 nan 8.250 nan 0.000 0.439 161 L N 1.347 122.614 121.223 0.075 0.000 2.042 161 L HA -0.173 4.167 4.340 0.000 0.000 0.210 161 L C 2.207 179.132 176.870 0.091 0.000 1.076 161 L CA 1.867 56.752 54.840 0.075 0.000 0.749 161 L CB -0.691 41.398 42.059 0.049 0.000 0.893 161 L HN 0.131 nan 8.230 nan 0.000 0.432 162 A N -0.503 122.366 122.820 0.081 0.000 1.933 162 A HA -0.179 4.141 4.320 0.000 0.000 0.218 162 A C 2.267 179.931 177.584 0.133 0.000 1.175 162 A CA 2.021 54.112 52.037 0.090 0.000 0.628 162 A CB -0.843 18.196 19.000 0.065 0.000 0.814 162 A HN 0.531 nan 8.150 nan 0.000 0.444 163 I N -0.213 120.436 120.570 0.132 0.000 2.179 163 I HA -0.231 3.939 4.170 0.000 0.000 0.242 163 I C 1.827 178.104 176.117 0.266 0.000 1.088 163 I CA 1.466 62.849 61.300 0.139 0.000 1.357 163 I CB -0.445 37.622 38.000 0.112 0.000 1.051 163 I HN 0.221 nan 8.210 nan 0.000 0.409 164 D N 0.796 121.357 120.400 0.268 0.000 2.182 164 D HA -0.155 4.485 4.640 0.000 0.000 0.201 164 D C 2.153 178.588 176.300 0.226 0.000 0.986 164 D CA 1.206 55.385 54.000 0.298 0.000 0.847 164 D CB -0.152 40.757 40.800 0.181 0.000 0.942 164 D HN 0.317 nan 8.370 nan 0.000 0.467 165 R N -0.285 120.319 120.500 0.172 0.000 2.317 165 R HA 0.032 4.372 4.340 0.000 0.000 0.208 165 R C 0.304 176.664 176.300 0.100 0.000 0.914 165 R CA -0.345 55.821 56.100 0.110 0.000 1.060 165 R CB -0.014 30.334 30.300 0.080 0.000 1.015 165 R HN 0.274 nan 8.270 nan 0.000 0.498 166 Y N 0.651 120.976 120.300 0.041 0.000 2.610 166 Y HA 0.024 4.574 4.550 0.000 0.000 0.332 166 Y C 0.472 176.380 175.900 0.012 0.000 1.201 166 Y CA -0.343 57.766 58.100 0.016 0.000 1.465 166 Y CB 0.698 39.154 38.460 -0.007 0.000 1.283 166 Y HN -0.324 nan 8.280 nan 0.000 0.563 167 K N 4.052 124.355 120.400 -0.163 0.000 4.259 167 K HA 0.733 5.053 4.320 0.000 0.000 0.182 167 K C -0.619 175.863 176.600 -0.195 0.000 1.151 167 K CA -0.047 56.105 56.287 -0.225 0.000 1.809 167 K CB -0.145 32.309 32.500 -0.077 0.000 2.506 167 K HN 0.773 nan 8.250 nan 0.000 0.516 168 A N 1.087 123.880 122.820 -0.045 0.000 2.556 168 A HA 0.536 4.856 4.320 0.000 0.000 0.294 168 A C -1.005 176.595 177.584 0.026 0.000 1.091 168 A CA -0.750 51.295 52.037 0.013 0.000 0.704 168 A CB 0.859 19.854 19.000 -0.009 0.000 1.300 168 A HN 0.362 nan 8.150 nan 0.000 0.406 169 N N 1.702 120.423 118.700 0.034 0.000 2.416 169 N HA 0.155 4.895 4.740 0.000 0.000 0.246 169 N C -0.366 175.152 175.510 0.012 0.000 1.260 169 N CA 0.038 53.103 53.050 0.024 0.000 0.897 169 N CB 0.372 38.868 38.487 0.015 0.000 1.110 169 N HN 0.570 nan 8.380 nan 0.000 0.439 170 E N 0.659 120.866 120.200 0.012 0.000 2.360 170 E HA -0.027 4.323 4.350 0.000 0.000 0.269 170 E C -0.036 176.570 176.600 0.009 0.000 1.022 170 E CA -0.206 56.199 56.400 0.008 0.000 0.887 170 E CB 0.240 29.946 29.700 0.009 0.000 0.990 170 E HN 0.329 nan 8.360 nan 0.000 0.426 171 N N 2.768 121.473 118.700 0.009 0.000 2.739 171 N HA 0.044 4.784 4.740 0.000 0.000 0.266 171 N C -0.989 174.531 175.510 0.016 0.000 1.168 171 N CA -0.212 52.845 53.050 0.012 0.000 1.055 171 N CB -0.219 38.275 38.487 0.010 0.000 1.393 171 N HN 0.261 nan 8.380 nan 0.000 0.514 172 V N -0.229 119.696 119.914 0.017 0.000 2.630 172 V HA 0.494 4.614 4.120 0.000 0.000 0.305 172 V C 0.409 176.520 176.094 0.028 0.000 1.046 172 V CA -1.192 61.120 62.300 0.020 0.000 0.934 172 V CB 1.526 33.358 31.823 0.015 0.000 1.003 172 V HN 0.419 nan 8.190 nan 0.000 0.451 173 E N 2.138 122.359 120.200 0.036 0.000 2.351 173 E HA 0.226 4.576 4.350 0.000 0.000 0.266 173 E C 0.069 176.690 176.600 0.035 0.000 1.031 173 E CA -0.096 56.333 56.400 0.049 0.000 0.911 173 E CB 0.977 30.721 29.700 0.075 0.000 0.986 173 E HN 0.788 nan 8.360 nan 0.000 0.446 174 L N 3.875 125.117 121.223 0.032 0.000 2.194 174 L HA 0.129 4.469 4.340 0.000 0.000 0.197 174 L C 0.355 177.209 176.870 -0.025 0.000 1.106 174 L CA 0.187 55.033 54.840 0.010 0.000 0.785 174 L CB 0.010 42.083 42.059 0.022 0.000 0.960 174 L HN 0.333 nan 8.230 nan 0.000 0.465 175 V N -0.783 119.087 119.914 -0.073 0.000 2.481 175 V HA 0.135 4.255 4.120 0.000 0.000 0.286 175 V C -0.746 175.174 176.094 -0.291 0.000 1.042 175 V CA -0.530 61.611 62.300 -0.265 0.000 0.928 175 V CB 1.173 32.670 31.823 -0.543 0.000 0.986 175 V HN 0.223 nan 8.190 nan 0.000 0.462 176 H N 4.082 122.957 119.070 -0.324 0.000 2.746 176 H HA 0.440 4.996 4.556 0.000 0.000 0.269 176 H C -0.849 174.355 175.328 -0.208 0.000 1.248 176 H CA -0.295 55.641 56.048 -0.185 0.000 1.258 176 H CB -0.173 29.540 29.762 -0.082 0.000 1.441 176 H HN 0.568 nan 8.280 nan 0.000 0.508 177 Y N 2.060 122.285 120.300 -0.125 0.000 2.304 177 Y HA 0.352 4.902 4.550 0.000 0.000 0.327 177 Y C 1.003 176.825 175.900 -0.130 0.000 1.209 177 Y CA -0.586 57.474 58.100 -0.067 0.000 1.299 177 Y CB 0.792 39.222 38.460 -0.051 0.000 1.249 177 Y HN 0.644 nan 8.280 nan 0.000 0.519 178 A N 2.201 125.098 122.820 0.128 0.000 2.561 178 A HA -0.069 4.251 4.320 0.000 0.000 0.234 178 A C 1.418 179.010 177.584 0.014 0.000 1.055 178 A CA -0.352 51.720 52.037 0.057 0.000 0.756 178 A CB 0.262 19.285 19.000 0.038 0.000 0.986 178 A HN 0.927 nan 8.150 nan 0.000 0.505 179 Q N 2.252 122.046 119.800 -0.009 0.000 2.135 179 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 179 Q C -0.932 175.054 176.000 -0.023 0.000 0.981 179 Q CA 2.794 58.586 55.803 -0.019 0.000 0.856 179 Q CB -1.021 27.711 28.738 -0.010 0.000 0.902 179 Q HN 0.661 nan 8.270 nan 0.000 0.425 180 P HA -0.140 nan 4.420 nan 0.000 0.218 180 P C 0.873 178.143 177.300 -0.050 0.000 1.148 180 P CA 1.118 64.194 63.100 -0.040 0.000 0.822 180 P CB -0.101 31.569 31.700 -0.051 0.000 0.784 181 L N -1.524 119.668 121.223 -0.051 0.000 2.017 181 L HA -0.163 4.177 4.340 0.000 0.000 0.208 181 L C 2.522 179.329 176.870 -0.105 0.000 1.073 181 L CA 1.361 56.154 54.840 -0.077 0.000 0.745 181 L CB -1.075 40.951 42.059 -0.056 0.000 0.894 181 L HN -0.058 nan 8.230 nan 0.000 0.432 182 L N -0.327 120.852 121.223 -0.074 0.000 2.046 182 L HA -0.221 4.119 4.340 0.000 0.000 0.208 182 L C 2.432 179.266 176.870 -0.060 0.000 1.077 182 L CA 1.052 55.849 54.840 -0.072 0.000 0.747 182 L CB -0.691 41.351 42.059 -0.029 0.000 0.896 182 L HN 0.359 nan 8.230 nan 0.000 0.432 183 N N -0.181 118.491 118.700 -0.047 0.000 2.084 183 N HA -0.175 4.565 4.740 0.000 0.000 0.190 183 N C 1.795 177.277 175.510 -0.047 0.000 1.030 183 N CA 1.194 54.220 53.050 -0.040 0.000 0.849 183 N CB -0.235 38.233 38.487 -0.032 0.000 1.012 183 N HN 0.305 nan 8.380 nan 0.000 0.423 184 E N 0.901 121.068 120.200 -0.055 0.000 2.072 184 E HA -0.032 4.318 4.350 0.000 0.000 0.191 184 E C 1.938 178.499 176.600 -0.066 0.000 0.985 184 E CA 0.777 57.144 56.400 -0.055 0.000 0.801 184 E CB -0.333 29.335 29.700 -0.054 0.000 0.750 184 E HN 0.326 nan 8.360 nan 0.000 0.452 185 A N 1.599 124.365 122.820 -0.089 0.000 1.908 185 A HA -0.249 4.071 4.320 0.000 0.000 0.218 185 A C 2.022 179.565 177.584 -0.068 0.000 1.181 185 A CA 2.114 54.091 52.037 -0.100 0.000 0.627 185 A CB -0.604 18.306 19.000 -0.149 0.000 0.818 185 A HN 0.237 nan 8.150 nan 0.000 0.445 186 D N -0.919 119.447 120.400 -0.058 0.000 2.117 186 D HA -0.078 4.562 4.640 0.000 0.000 0.198 186 D C 2.120 178.392 176.300 -0.045 0.000 0.982 186 D CA 1.521 55.496 54.000 -0.042 0.000 0.828 186 D CB -0.059 40.721 40.800 -0.033 0.000 0.967 186 D HN 0.304 nan 8.370 nan 0.000 0.464 187 S N -0.473 115.196 115.700 -0.051 0.000 2.374 187 S HA -0.148 4.322 4.470 0.000 0.000 0.227 187 S C 2.018 176.568 174.600 -0.083 0.000 1.037 187 S CA 0.863 59.025 58.200 -0.063 0.000 1.024 187 S CB -0.331 62.835 63.200 -0.056 0.000 0.861 187 S HN 0.312 nan 8.310 nan 0.000 0.456 188 L N 0.927 122.110 121.223 -0.068 0.000 2.027 188 L HA -0.102 4.238 4.340 0.000 0.000 0.206 188 L C 2.802 179.641 176.870 -0.052 0.000 1.074 188 L CA 1.155 55.957 54.840 -0.063 0.000 0.745 188 L CB -0.739 41.297 42.059 -0.039 0.000 0.898 188 L HN 0.316 nan 8.230 nan 0.000 0.433 189 A N 0.164 122.961 122.820 -0.039 0.000 1.948 189 A HA -0.262 4.058 4.320 0.000 0.000 0.220 189 A C 2.261 179.830 177.584 -0.024 0.000 1.177 189 A CA 1.853 53.879 52.037 -0.019 0.000 0.636 189 A CB -0.463 18.530 19.000 -0.011 0.000 0.815 189 A HN 0.344 nan 8.150 nan 0.000 0.449 190 K N -0.573 119.801 120.400 -0.043 0.000 2.360 190 K HA -0.067 4.253 4.320 0.000 0.000 0.201 190 K C 1.230 177.797 176.600 -0.055 0.000 1.046 190 K CA 1.391 57.651 56.287 -0.046 0.000 0.945 190 K CB -0.157 32.309 32.500 -0.056 0.000 0.750 190 K HN 0.597 nan 8.250 nan 0.000 0.464 191 V N -2.543 117.328 119.914 -0.071 0.000 3.380 191 V HA 0.269 4.389 4.120 0.000 0.000 0.307 191 V C 0.398 176.482 176.094 -0.016 0.000 1.434 191 V CA -0.434 61.826 62.300 -0.067 0.000 1.075 191 V CB -0.329 31.398 31.823 -0.160 0.000 0.954 191 V HN 0.026 nan 8.190 nan 0.000 0.444 192 M N 1.488 121.087 119.600 -0.001 0.000 2.227 192 M HA 0.457 4.937 4.480 0.000 0.000 0.316 192 M C -2.259 174.059 176.300 0.031 0.000 1.144 192 M CA -1.538 53.779 55.300 0.028 0.000 1.121 192 M CB 0.393 33.016 32.600 0.038 0.000 1.440 192 M HN -0.055 nan 8.290 nan 0.000 0.473 193 P HA -0.035 nan 4.420 nan 0.000 0.258 193 P C 0.047 177.367 177.300 0.033 0.000 1.172 193 P CA 0.322 63.446 63.100 0.041 0.000 0.762 193 P CB 0.258 31.992 31.700 0.057 0.000 0.764 194 S N 1.698 117.411 115.700 0.023 0.000 2.474 194 S HA -0.150 4.320 4.470 0.000 0.000 0.235 194 S C 1.217 175.826 174.600 0.015 0.000 0.997 194 S CA 0.817 59.026 58.200 0.015 0.000 0.949 194 S CB -0.570 62.636 63.200 0.010 0.000 0.766 194 S HN 0.567 nan 8.310 nan 0.000 0.517 195 D N 1.395 121.807 120.400 0.019 0.000 2.352 195 D HA 0.022 4.662 4.640 0.000 0.000 0.232 195 D C 0.217 176.524 176.300 0.013 0.000 1.055 195 D CA -0.058 53.950 54.000 0.015 0.000 0.891 195 D CB -0.344 40.467 40.800 0.017 0.000 0.897 195 D HN 0.439 nan 8.370 nan 0.000 0.529 196 I N 1.109 121.690 120.570 0.019 0.000 2.336 196 I HA 0.251 4.421 4.170 0.000 0.000 0.292 196 I C -2.245 173.875 176.117 0.006 0.000 0.991 196 I CA -2.507 58.802 61.300 0.015 0.000 1.227 196 I CB 1.618 39.641 38.000 0.038 0.000 1.366 196 I HN -0.353 nan 8.210 nan 0.000 0.466 197 P HA -0.054 nan 4.420 nan 0.000 0.265 197 P C 0.652 177.954 177.300 0.003 0.000 1.187 197 P CA -0.262 62.833 63.100 -0.008 0.000 0.766 197 P CB 0.644 32.331 31.700 -0.022 0.000 0.820 198 L N 4.415 125.641 121.223 0.005 0.000 2.051 198 L HA -0.240 4.100 4.340 0.000 0.000 0.214 198 L C 2.144 179.027 176.870 0.022 0.000 1.076 198 L CA 2.077 56.923 54.840 0.011 0.000 0.758 198 L CB -0.920 41.143 42.059 0.006 0.000 0.890 198 L HN 0.337 nan 8.230 nan 0.000 0.433 199 K N -1.169 119.241 120.400 0.017 0.000 2.057 199 K HA -0.210 4.110 4.320 0.000 0.000 0.207 199 K C 2.079 178.712 176.600 0.055 0.000 1.049 199 K CA 1.842 58.146 56.287 0.029 0.000 0.931 199 K CB -0.124 32.380 32.500 0.005 0.000 0.714 199 K HN 0.574 nan 8.250 nan 0.000 0.440 200 Q N -0.328 119.489 119.800 0.029 0.000 2.172 200 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 200 Q C 2.134 178.218 176.000 0.141 0.000 0.964 200 Q CA 0.958 56.795 55.803 0.057 0.000 0.855 200 Q CB 0.070 28.794 28.738 -0.024 0.000 0.918 200 Q HN 0.270 nan 8.270 nan 0.000 0.444 201 R N 0.480 121.030 120.500 0.084 0.000 2.092 201 R HA -0.047 4.293 4.340 0.000 0.000 0.231 201 R C 2.226 178.566 176.300 0.068 0.000 1.119 201 R CA 0.998 57.143 56.100 0.075 0.000 0.970 201 R CB -0.035 30.290 30.300 0.041 0.000 0.864 201 R HN 0.146 nan 8.270 nan 0.000 0.440 202 R N -0.786 119.753 120.500 0.065 0.000 2.092 202 R HA -0.166 4.174 4.340 0.000 0.000 0.231 202 R C 1.872 178.207 176.300 0.058 0.000 1.119 202 R CA 1.409 57.531 56.100 0.036 0.000 0.970 202 R CB -0.259 30.059 30.300 0.030 0.000 0.864 202 R HN 0.322 nan 8.270 nan 0.000 0.440 203 W N 1.527 122.791 121.300 -0.061 0.000 2.355 203 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 203 W C 1.530 178.011 176.519 -0.064 0.000 1.206 203 W CA 1.288 58.594 57.345 -0.065 0.000 1.284 203 W CB -0.340 29.088 29.460 -0.055 0.000 1.145 203 W HN -0.064 nan 8.180 nan 0.000 0.502 204 L N 0.565 121.871 121.223 0.139 0.000 2.013 204 L HA -0.198 4.142 4.340 0.000 0.000 0.212 204 L C 2.722 179.496 176.870 -0.160 0.000 1.073 204 L CA 1.677 56.478 54.840 -0.065 0.000 0.753 204 L CB -1.672 40.446 42.059 0.098 0.000 0.890 204 L HN 0.259 nan 8.230 nan 0.000 0.432 205 G N 0.221 108.962 108.800 -0.099 0.000 2.491 205 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 205 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 205 G C 1.608 176.394 174.900 -0.190 0.000 1.180 205 G CA 0.919 45.950 45.100 -0.116 0.000 0.774 205 G HN 0.252 nan 8.290 nan 0.000 0.562 206 L N -0.049 121.013 121.223 -0.268 0.000 2.046 206 L HA -0.136 4.204 4.340 0.000 0.000 0.208 206 L C 3.248 179.906 176.870 -0.353 0.000 1.077 206 L CA 1.086 55.717 54.840 -0.349 0.000 0.747 206 L CB -0.416 41.361 42.059 -0.469 0.000 0.896 206 L HN 0.168 nan 8.230 nan 0.000 0.432 207 Q N -0.438 119.058 119.800 -0.506 0.000 2.112 207 Q HA -0.232 4.109 4.340 0.000 0.000 0.206 207 Q C 2.239 178.094 176.000 -0.242 0.000 0.987 207 Q CA 1.796 57.317 55.803 -0.470 0.000 0.858 207 Q CB -0.363 27.937 28.738 -0.730 0.000 0.905 207 Q HN 0.582 nan 8.270 nan 0.000 0.420 208 M N -0.097 119.388 119.600 -0.191 0.000 2.132 208 M HA -0.137 4.343 4.480 0.000 0.000 0.263 208 M C 2.286 178.533 176.300 -0.088 0.000 1.065 208 M CA 1.196 56.434 55.300 -0.105 0.000 1.122 208 M CB -0.353 32.204 32.600 -0.072 0.000 1.365 208 M HN 0.144 nan 8.290 nan 0.000 0.411 209 L N -0.349 120.810 121.223 -0.107 0.000 2.131 209 L HA -0.191 4.149 4.340 0.000 0.000 0.210 209 L C 2.331 179.163 176.870 -0.063 0.000 1.092 209 L CA 1.181 55.972 54.840 -0.082 0.000 0.759 209 L CB -0.598 41.400 42.059 -0.102 0.000 0.903 209 L HN 0.382 nan 8.230 nan 0.000 0.435 210 E N -0.038 120.114 120.200 -0.081 0.000 2.418 210 E HA -0.082 4.268 4.350 0.000 0.000 0.197 210 E C 1.214 177.801 176.600 -0.021 0.000 1.026 210 E CA 0.568 56.944 56.400 -0.041 0.000 0.862 210 E CB 0.176 29.846 29.700 -0.051 0.000 0.799 210 E HN 0.515 nan 8.360 nan 0.000 0.518 211 G N 1.951 110.730 108.800 -0.035 0.000 2.138 211 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 211 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 211 G C -0.223 174.671 174.900 -0.009 0.000 0.998 211 G CA 0.070 45.159 45.100 -0.018 0.000 0.668 211 G HN 0.328 nan 8.290 nan 0.000 0.516 212 D N 0.479 120.866 120.400 -0.022 0.000 2.349 212 D HA 0.331 4.971 4.640 0.000 0.000 0.266 212 D C 1.629 177.934 176.300 0.009 0.000 1.293 212 D CA -0.232 53.774 54.000 0.010 0.000 0.926 212 D CB 0.302 41.078 40.800 -0.040 0.000 1.090 212 D HN 0.166 nan 8.370 nan 0.000 0.502 213 I N 3.819 124.389 120.570 0.001 0.000 2.480 213 I HA -0.173 3.997 4.170 0.000 0.000 0.251 213 I C 1.645 177.699 176.117 -0.106 0.000 1.124 213 I CA 0.652 61.887 61.300 -0.108 0.000 1.444 213 I CB -0.432 37.417 38.000 -0.251 0.000 1.098 213 I HN 0.465 nan 8.210 nan 0.000 0.428 214 Y N 0.803 121.136 120.300 0.055 0.000 2.293 214 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 214 Y C 2.838 178.835 175.900 0.161 0.000 1.137 214 Y CA 1.419 59.574 58.100 0.091 0.000 1.202 214 Y CB -0.603 37.921 38.460 0.106 0.000 0.990 214 Y HN 0.235 nan 8.280 nan 0.000 0.537 215 S N 0.212 116.079 115.700 0.278 0.000 2.474 215 S HA -0.148 4.322 4.470 0.000 0.000 0.235 215 S C 1.767 176.501 174.600 0.223 0.000 0.997 215 S CA 0.575 58.945 58.200 0.283 0.000 0.949 215 S CB -0.340 62.901 63.200 0.070 0.000 0.766 215 S HN 0.424 nan 8.310 nan 0.000 0.517 216 R N 1.242 121.811 120.500 0.114 0.000 2.152 216 R HA 0.117 4.457 4.340 0.000 0.000 0.232 216 R C 2.575 178.916 176.300 0.069 0.000 1.117 216 R CA 1.054 57.192 56.100 0.064 0.000 0.981 216 R CB -0.683 29.620 30.300 0.004 0.000 0.870 216 R HN 0.583 nan 8.270 nan 0.000 0.451 217 A N 0.125 122.985 122.820 0.067 0.000 2.019 217 A HA -0.158 4.162 4.320 0.000 0.000 0.219 217 A C 1.321 178.841 177.584 -0.105 0.000 1.164 217 A CA 1.126 53.133 52.037 -0.050 0.000 0.644 217 A CB -0.350 18.575 19.000 -0.124 0.000 0.805 217 A HN 0.352 nan 8.150 nan 0.000 0.449 218 Y N -1.572 118.778 120.300 0.084 0.000 2.497 218 Y HA 0.351 4.901 4.550 0.000 0.000 0.265 218 Y C 2.348 178.286 175.900 0.063 0.000 1.111 218 Y CA 0.403 58.553 58.100 0.084 0.000 1.288 218 Y CB 0.170 38.697 38.460 0.111 0.000 1.082 218 Y HN 0.276 nan 8.280 nan 0.000 0.536 219 A N -0.083 122.851 122.820 0.189 0.000 2.275 219 A HA 0.457 4.777 4.320 0.000 0.000 0.212 219 A C 1.939 179.573 177.584 0.083 0.000 1.201 219 A CA 0.761 52.871 52.037 0.123 0.000 0.843 219 A CB -1.073 17.981 19.000 0.090 0.000 0.873 219 A HN 0.499 nan 8.150 nan 0.000 0.492 220 G N 0.489 109.332 108.800 0.071 0.000 2.629 220 G HA2 -0.429 3.531 3.960 0.000 0.000 0.313 220 G HA3 -0.429 3.531 3.960 0.000 0.000 0.313 220 G C 0.777 175.710 174.900 0.055 0.000 1.217 220 G CA 0.838 45.970 45.100 0.053 0.000 0.994 220 G HN 0.485 nan 8.290 nan 0.000 0.549 221 E N 1.102 121.341 120.200 0.066 0.000 2.274 221 E HA 0.213 4.563 4.350 0.000 0.000 0.194 221 E C 2.922 179.624 176.600 0.170 0.000 0.996 221 E CA 1.075 57.535 56.400 0.100 0.000 0.840 221 E CB -0.252 29.515 29.700 0.113 0.000 0.772 221 E HN 0.712 nan 8.360 nan 0.000 0.491 222 A N 1.061 123.957 122.820 0.127 0.000 1.940 222 A HA -0.247 4.073 4.320 0.000 0.000 0.219 222 A C 2.277 179.947 177.584 0.142 0.000 1.176 222 A CA 1.684 53.804 52.037 0.138 0.000 0.631 222 A CB -0.572 18.460 19.000 0.053 0.000 0.814 222 A HN 0.155 nan 8.150 nan 0.000 0.446 223 S N 0.350 116.098 115.700 0.080 0.000 2.392 223 S HA -0.281 4.189 4.470 0.000 0.000 0.232 223 S C 1.905 176.513 174.600 0.014 0.000 1.041 223 S CA 1.861 60.083 58.200 0.037 0.000 1.026 223 S CB -0.467 62.744 63.200 0.018 0.000 0.845 223 S HN 0.921 nan 8.310 nan 0.000 0.465 224 Q N -0.284 119.514 119.800 -0.002 0.000 2.444 224 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 224 Q C 0.653 176.511 176.000 -0.236 0.000 0.948 224 Q CA 0.675 56.411 55.803 -0.113 0.000 0.946 224 Q CB -0.227 28.419 28.738 -0.154 0.000 1.027 224 Q HN 0.644 nan 8.270 nan 0.000 0.513 225 H N -0.353 118.708 119.070 -0.015 0.000 2.586 225 H HA 0.109 4.665 4.556 0.000 0.000 0.273 225 H C 1.349 176.664 175.328 -0.022 0.000 0.997 225 H CA -0.172 55.866 56.048 -0.017 0.000 1.177 225 H CB 0.836 30.589 29.762 -0.015 0.000 1.471 225 H HN 0.186 nan 8.280 nan 0.000 0.538 226 L N 1.319 122.575 121.223 0.055 0.000 2.056 226 L HA -0.098 4.242 4.340 0.000 0.000 0.207 226 L C 1.814 178.686 176.870 0.003 0.000 1.078 226 L CA 1.620 56.472 54.840 0.021 0.000 0.749 226 L CB -0.410 41.649 42.059 0.000 0.000 0.901 226 L HN 0.012 nan 8.230 nan 0.000 0.433 227 D N -0.315 120.079 120.400 -0.009 0.000 2.104 227 D HA -0.177 4.463 4.640 0.000 0.000 0.194 227 D C 2.121 178.416 176.300 -0.008 0.000 0.994 227 D CA 1.640 55.631 54.000 -0.015 0.000 0.830 227 D CB 0.010 40.794 40.800 -0.027 0.000 0.959 227 D HN 0.454 nan 8.370 nan 0.000 0.452 228 A N 0.558 123.378 122.820 -0.000 0.000 1.930 228 A HA 0.029 4.349 4.320 0.000 0.000 0.217 228 A C 2.288 179.877 177.584 0.008 0.000 1.175 228 A CA 2.042 54.082 52.037 0.006 0.000 0.627 228 A CB -0.611 18.399 19.000 0.018 0.000 0.815 228 A HN 0.249 nan 8.150 nan 0.000 0.443 229 A N -0.013 122.815 122.820 0.014 0.000 1.877 229 A HA -0.069 4.251 4.320 0.000 0.000 0.216 229 A C 2.161 179.737 177.584 -0.012 0.000 1.186 229 A CA 1.524 53.561 52.037 -0.000 0.000 0.620 229 A CB -0.642 18.357 19.000 -0.001 0.000 0.822 229 A HN 0.466 nan 8.150 nan 0.000 0.443 230 L N -0.808 120.408 121.223 -0.012 0.000 2.046 230 L HA -0.211 4.129 4.340 0.000 0.000 0.208 230 L C 3.122 179.984 176.870 -0.013 0.000 1.077 230 L CA 1.064 55.895 54.840 -0.015 0.000 0.747 230 L CB -0.580 41.471 42.059 -0.014 0.000 0.896 230 L HN 0.456 nan 8.230 nan 0.000 0.432 231 A N 0.045 122.859 122.820 -0.010 0.000 1.883 231 A HA -0.221 4.099 4.320 0.000 0.000 0.217 231 A C 2.396 179.973 177.584 -0.011 0.000 1.186 231 A CA 1.563 53.594 52.037 -0.009 0.000 0.624 231 A CB -0.496 18.499 19.000 -0.008 0.000 0.822 231 A HN 0.308 nan 8.150 nan 0.000 0.444 232 R N -0.732 119.762 120.500 -0.011 0.000 2.083 232 R HA -0.077 4.263 4.340 0.000 0.000 0.237 232 R C 2.100 178.388 176.300 -0.021 0.000 1.137 232 R CA 1.586 57.678 56.100 -0.014 0.000 0.951 232 R CB -0.558 29.734 30.300 -0.013 0.000 0.851 232 R HN 0.521 nan 8.270 nan 0.000 0.434 233 L N 0.078 121.285 121.223 -0.027 0.000 2.131 233 L HA -0.154 4.186 4.340 0.000 0.000 0.210 233 L C 2.445 179.292 176.870 -0.038 0.000 1.092 233 L CA 1.278 56.094 54.840 -0.040 0.000 0.759 233 L CB -0.261 41.772 42.059 -0.043 0.000 0.903 233 L HN 0.150 nan 8.230 nan 0.000 0.435 234 R N -0.353 120.134 120.500 -0.022 0.000 2.189 234 R HA -0.055 4.285 4.340 0.000 0.000 0.218 234 R C 1.581 177.875 176.300 -0.012 0.000 1.074 234 R CA 0.650 56.743 56.100 -0.012 0.000 0.991 234 R CB -0.155 30.142 30.300 -0.004 0.000 0.883 234 R HN 0.380 nan 8.270 nan 0.000 0.457 235 N N 0.479 119.170 118.700 -0.015 0.000 2.422 235 N HA -0.056 4.684 4.740 0.000 0.000 0.181 235 N C 0.745 176.244 175.510 -0.018 0.000 1.080 235 N CA 0.792 53.835 53.050 -0.012 0.000 0.893 235 N CB 0.473 38.954 38.487 -0.010 0.000 0.973 235 N HN 0.395 nan 8.380 nan 0.000 0.456 236 E N -0.240 119.943 120.200 -0.030 0.000 2.340 236 E HA 0.168 4.518 4.350 0.000 0.000 0.198 236 E C 0.712 177.276 176.600 -0.060 0.000 0.961 236 E CA 0.412 56.788 56.400 -0.040 0.000 0.905 236 E CB 0.546 30.217 29.700 -0.048 0.000 0.884 236 E HN 0.297 nan 8.360 nan 0.000 0.491 237 M N 0.045 119.598 119.600 -0.078 0.000 2.622 237 M HA 0.409 4.889 4.480 0.000 0.000 0.276 237 M C -2.062 174.226 176.300 -0.021 0.000 1.265 237 M CA -1.171 54.066 55.300 -0.106 0.000 0.850 237 M CB 2.064 34.449 32.600 -0.359 0.000 1.720 237 M HN -0.323 nan 8.290 nan 0.000 0.465 238 D N 0.997 121.446 120.400 0.082 0.000 2.295 238 D HA 0.256 4.896 4.640 0.000 0.000 0.248 238 D C -0.405 176.022 176.300 0.212 0.000 1.154 238 D CA 0.517 54.592 54.000 0.124 0.000 0.857 238 D CB 0.771 41.635 40.800 0.106 0.000 1.117 238 D HN 0.730 nan 8.370 nan 0.000 0.468 239 D N 2.191 122.668 120.400 0.129 0.000 3.082 239 D HA -0.129 4.511 4.640 0.000 0.000 0.234 239 D C -1.352 175.075 176.300 0.212 0.000 1.159 239 D CA -0.271 53.806 54.000 0.128 0.000 0.875 239 D CB 0.019 40.874 40.800 0.092 0.000 0.946 239 D HN 0.237 nan 8.370 nan 0.000 0.411 240 P HA -0.245 nan 4.420 nan 0.000 0.216 240 P C 1.330 178.701 177.300 0.119 0.000 1.154 240 P CA 2.192 65.344 63.100 0.088 0.000 0.865 240 P CB -0.040 31.661 31.700 0.003 0.000 0.789 241 A N -0.433 122.433 122.820 0.078 0.000 1.933 241 A HA -0.172 4.148 4.320 0.000 0.000 0.218 241 A C 2.243 179.880 177.584 0.088 0.000 1.175 241 A CA 1.560 53.634 52.037 0.061 0.000 0.628 241 A CB -1.575 17.444 19.000 0.033 0.000 0.814 241 A HN 0.178 nan 8.150 nan 0.000 0.444 242 L N -1.002 120.276 121.223 0.092 0.000 2.156 242 L HA -0.071 4.269 4.340 0.000 0.000 0.208 242 L C 2.159 179.064 176.870 0.058 0.000 1.095 242 L CA 2.149 57.021 54.840 0.054 0.000 0.770 242 L CB -0.805 41.260 42.059 0.011 0.000 0.914 242 L HN 0.526 nan 8.230 nan 0.000 0.439 243 H N -0.917 118.190 119.070 0.061 0.000 2.387 243 H HA -0.111 4.445 4.556 0.000 0.000 0.299 243 H C 2.191 177.601 175.328 0.137 0.000 1.090 243 H CA 2.333 58.433 56.048 0.087 0.000 1.332 243 H CB -0.134 29.674 29.762 0.078 0.000 1.386 243 H HN 0.329 nan 8.280 nan 0.000 0.516 244 I N -0.159 120.564 120.570 0.256 0.000 2.163 244 I HA -0.253 3.917 4.170 0.000 0.000 0.240 244 I C 2.653 178.918 176.117 0.248 0.000 1.081 244 I CA 0.972 62.441 61.300 0.281 0.000 1.353 244 I CB -0.387 37.695 38.000 0.137 0.000 1.054 244 I HN 0.304 nan 8.210 nan 0.000 0.407 245 A N 0.490 123.413 122.820 0.170 0.000 1.908 245 A HA -0.261 4.059 4.320 0.000 0.000 0.218 245 A C 1.953 179.643 177.584 0.176 0.000 1.181 245 A CA 2.243 54.380 52.037 0.168 0.000 0.627 245 A CB -0.631 18.439 19.000 0.117 0.000 0.818 245 A HN 0.359 nan 8.150 nan 0.000 0.445 246 D N -0.195 120.280 120.400 0.126 0.000 2.117 246 D HA 0.002 4.642 4.640 0.000 0.000 0.198 246 D C 2.259 178.657 176.300 0.162 0.000 0.982 246 D CA 1.457 55.529 54.000 0.119 0.000 0.828 246 D CB -0.426 40.380 40.800 0.010 0.000 0.967 246 D HN 0.410 nan 8.370 nan 0.000 0.464 247 A N 0.842 123.736 122.820 0.123 0.000 1.933 247 A HA -0.178 4.142 4.320 0.000 0.000 0.218 247 A C 2.181 179.758 177.584 -0.012 0.000 1.175 247 A CA 1.243 53.298 52.037 0.030 0.000 0.628 247 A CB -0.366 18.592 19.000 -0.070 0.000 0.814 247 A HN 0.116 nan 8.150 nan 0.000 0.444 248 R N -2.226 118.313 120.500 0.066 0.000 2.075 248 R HA -0.111 4.229 4.340 0.000 0.000 0.232 248 R C 2.166 178.532 176.300 0.110 0.000 1.126 248 R CA 1.543 57.686 56.100 0.071 0.000 0.963 248 R CB -0.573 29.813 30.300 0.144 0.000 0.858 248 R HN 0.674 nan 8.270 nan 0.000 0.435 249 Y N 2.059 122.407 120.300 0.081 0.000 2.114 249 Y HA -0.361 4.189 4.550 0.000 0.000 0.282 249 Y C 2.588 178.511 175.900 0.038 0.000 1.165 249 Y CA 2.109 60.253 58.100 0.073 0.000 1.148 249 Y CB -0.369 38.126 38.460 0.057 0.000 0.972 249 Y HN 0.101 nan 8.280 nan 0.000 0.504 250 Q N -0.448 119.350 119.800 -0.003 0.000 2.045 250 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 250 Q C 2.579 178.490 176.000 -0.148 0.000 0.991 250 Q CA 2.412 58.166 55.803 -0.082 0.000 0.851 250 Q CB -0.858 27.896 28.738 0.027 0.000 0.911 250 Q HN 0.697 nan 8.270 nan 0.000 0.418 251 C N 0.133 119.372 119.300 -0.101 0.000 2.413 251 C HA -0.166 4.294 4.460 0.000 0.000 0.277 251 C C 2.590 177.517 174.990 -0.105 0.000 1.228 251 C CA 1.152 60.117 59.018 -0.088 0.000 1.731 251 C CB -1.163 26.532 27.740 -0.074 0.000 2.042 251 C HN 0.676 nan 8.230 nan 0.000 0.468 252 I N 1.594 122.092 120.570 -0.121 0.000 2.226 252 I HA -0.139 4.031 4.170 0.000 0.000 0.245 252 I C 2.935 178.944 176.117 -0.179 0.000 1.100 252 I CA 1.662 62.895 61.300 -0.112 0.000 1.374 252 I CB -0.635 37.335 38.000 -0.049 0.000 1.057 252 I HN 0.460 nan 8.210 nan 0.000 0.413 253 A N 0.785 123.394 122.820 -0.352 0.000 1.908 253 A HA -0.199 4.121 4.320 0.000 0.000 0.218 253 A C 2.545 180.026 177.584 -0.173 0.000 1.181 253 A CA 2.009 53.838 52.037 -0.346 0.000 0.627 253 A CB -0.896 17.748 19.000 -0.593 0.000 0.818 253 A HN 0.440 nan 8.150 nan 0.000 0.445 254 A N -0.199 122.532 122.820 -0.148 0.000 1.902 254 A HA -0.069 4.251 4.320 0.000 0.000 0.217 254 A C 2.136 179.682 177.584 -0.063 0.000 1.181 254 A CA 1.505 53.490 52.037 -0.086 0.000 0.623 254 A CB -0.586 18.370 19.000 -0.074 0.000 0.818 254 A HN 0.500 nan 8.150 nan 0.000 0.443 255 I N -0.593 119.940 120.570 -0.063 0.000 2.179 255 I HA -0.334 3.837 4.170 0.000 0.000 0.242 255 I C 2.526 178.622 176.117 -0.035 0.000 1.088 255 I CA 1.261 62.537 61.300 -0.041 0.000 1.357 255 I CB -0.455 37.525 38.000 -0.033 0.000 1.051 255 I HN 0.386 nan 8.210 nan 0.000 0.409 256 C N 0.386 119.659 119.300 -0.045 0.000 2.429 256 C HA -0.208 4.252 4.460 0.000 0.000 0.277 256 C C 2.557 177.531 174.990 -0.027 0.000 1.262 256 C CA 1.198 60.197 59.018 -0.032 0.000 1.733 256 C CB -1.087 26.631 27.740 -0.037 0.000 2.010 256 C HN 0.570 nan 8.230 nan 0.000 0.483 257 D N 0.473 120.852 120.400 -0.036 0.000 2.116 257 D HA -0.143 4.497 4.640 0.000 0.000 0.193 257 D C 1.922 178.211 176.300 -0.019 0.000 0.998 257 D CA 1.635 55.620 54.000 -0.026 0.000 0.836 257 D CB 0.062 40.842 40.800 -0.033 0.000 0.951 257 D HN 0.262 nan 8.370 nan 0.000 0.449 258 V N -0.256 119.645 119.914 -0.022 0.000 2.599 258 V HA -0.073 4.047 4.120 0.000 0.000 0.245 258 V C 2.302 178.389 176.094 -0.012 0.000 1.046 258 V CA 1.354 63.644 62.300 -0.016 0.000 1.065 258 V CB 0.410 32.222 31.823 -0.019 0.000 0.703 258 V HN 0.388 nan 8.190 nan 0.000 0.464 259 V N -3.296 116.612 119.914 -0.012 0.000 3.590 259 V HA 0.356 4.476 4.120 0.000 0.000 0.265 259 V C 0.676 176.768 176.094 -0.004 0.000 1.239 259 V CA 0.620 62.916 62.300 -0.007 0.000 1.117 259 V CB 0.672 32.492 31.823 -0.005 0.000 0.818 259 V HN 0.310 nan 8.190 nan 0.000 0.451 260 S N 0.362 116.059 115.700 -0.005 0.000 2.542 260 S HA 0.788 5.258 4.470 0.000 0.000 0.293 260 S C -0.792 173.808 174.600 -0.000 0.000 1.089 260 S CA -0.478 57.722 58.200 -0.001 0.000 0.961 260 S CB 1.738 64.938 63.200 0.000 0.000 1.062 260 S HN 0.704 nan 8.310 nan 0.000 0.483 261 N N 0.000 118.701 118.700 0.002 0.000 1.763 261 N HA 0.000 4.740 4.740 0.000 0.000 0.220 261 N CA 0.000 53.051 53.050 0.002 0.000 0.885 261 N CB 0.000 38.488 38.487 0.001 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667