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 3q08_1_O DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.674 176.600 0.123 0.000 0.988 8 K CA 0.000 56.331 56.287 0.074 0.000 0.838 8 K CB 0.000 32.529 32.500 0.049 0.000 1.064 9 I N 3.312 123.938 120.570 0.093 0.000 2.476 9 I HA 0.238 4.408 4.170 -0.000 0.000 0.281 9 I C -0.662 175.479 176.117 0.039 0.000 1.040 9 I CA -0.425 60.928 61.300 0.089 0.000 1.094 9 I CB 1.788 39.800 38.000 0.020 0.000 1.219 9 I HN 0.411 nan 8.210 nan 0.000 0.450 10 E N 5.721 125.951 120.200 0.051 0.000 2.134 10 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 10 E C 0.836 177.442 176.600 0.009 0.000 0.959 10 E CA -0.458 55.956 56.400 0.024 0.000 0.783 10 E CB 2.040 31.758 29.700 0.030 0.000 1.095 10 E HN 0.488 nan 8.360 nan 0.000 0.399 11 R N 2.943 123.436 120.500 -0.013 0.000 2.190 11 R HA -0.247 4.093 4.340 -0.000 0.000 0.255 11 R C 1.678 177.970 176.300 -0.014 0.000 1.143 11 R CA 2.396 58.480 56.100 -0.027 0.000 0.965 11 R CB -0.403 29.879 30.300 -0.031 0.000 0.889 11 R HN 0.645 nan 8.270 nan 0.000 0.448 12 G N -1.737 107.063 108.800 0.000 0.000 2.511 12 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 12 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 12 G C 1.128 176.040 174.900 0.020 0.000 1.133 12 G CA 0.893 45.998 45.100 0.007 0.000 0.792 12 G HN 0.394 nan 8.290 nan 0.000 0.539 13 T N 0.793 115.367 114.554 0.033 0.000 2.781 13 T HA 0.038 4.388 4.350 -0.000 0.000 0.252 13 T C 2.220 176.966 174.700 0.078 0.000 1.039 13 T CA 0.531 62.667 62.100 0.059 0.000 1.147 13 T CB -0.102 68.815 68.868 0.080 0.000 0.865 13 T HN 0.180 nan 8.240 nan 0.000 0.423 14 I N 0.843 121.451 120.570 0.064 0.000 2.614 14 I HA 0.006 4.176 4.170 -0.000 0.000 0.258 14 I C 1.545 177.651 176.117 -0.018 0.000 1.189 14 I CA 0.943 62.255 61.300 0.020 0.000 1.462 14 I CB 0.002 37.900 38.000 -0.169 0.000 1.092 14 I HN 0.219 nan 8.210 nan 0.000 0.442 15 L N -0.358 120.855 121.223 -0.017 0.000 2.492 15 L HA -0.065 4.275 4.340 -0.000 0.000 0.223 15 L C 1.935 178.793 176.870 -0.020 0.000 1.132 15 L CA 0.690 55.514 54.840 -0.028 0.000 0.850 15 L CB -0.302 41.737 42.059 -0.033 0.000 0.966 15 L HN 0.138 nan 8.230 nan 0.000 0.454 16 T N -1.477 113.081 114.554 0.007 0.000 3.001 16 T HA 0.119 4.469 4.350 -0.000 0.000 0.251 16 T C 0.683 175.394 174.700 0.020 0.000 1.040 16 T CA 0.173 62.280 62.100 0.012 0.000 0.985 16 T CB 0.319 69.201 68.868 0.024 0.000 1.011 16 T HN 0.233 nan 8.240 nan 0.000 0.509 17 Q N 1.694 121.518 119.800 0.041 0.000 2.248 17 Q HA 0.395 4.734 4.340 -0.000 0.000 0.263 17 Q C -2.581 173.441 176.000 0.038 0.000 1.007 17 Q CA -2.446 53.389 55.803 0.054 0.000 0.877 17 Q CB 1.716 30.522 28.738 0.113 0.000 1.315 17 Q HN 0.139 nan 8.270 nan 0.000 0.454 18 P HA 0.042 nan 4.420 nan 0.000 0.274 18 P C 0.178 177.477 177.300 -0.001 0.000 1.237 18 P CA 0.398 63.493 63.100 -0.009 0.000 0.793 18 P CB 0.650 32.335 31.700 -0.025 0.000 0.977 19 G N -0.002 108.761 108.800 -0.062 0.000 2.141 19 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.242 19 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.242 19 G C -0.129 174.678 174.900 -0.156 0.000 0.982 19 G CA -0.131 44.891 45.100 -0.129 0.000 0.662 19 G HN 0.527 nan 8.290 nan 0.000 0.527 20 V N 1.223 121.098 119.914 -0.065 0.000 2.498 20 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 20 V C 0.562 176.617 176.094 -0.065 0.000 1.048 20 V CA -0.548 61.751 62.300 -0.002 0.000 0.967 20 V CB 0.843 32.697 31.823 0.051 0.000 0.988 20 V HN 0.209 nan 8.190 nan 0.000 0.473 21 F N 2.640 122.651 119.950 0.102 0.000 2.412 21 F HA 0.597 5.124 4.527 -0.000 0.000 0.348 21 F C 1.013 176.801 175.800 -0.019 0.000 1.102 21 F CA -0.027 58.018 58.000 0.075 0.000 1.196 21 F CB 1.115 40.138 39.000 0.039 0.000 1.144 21 F HN 0.533 nan 8.300 nan 0.000 0.541 22 G N 1.893 110.731 108.800 0.064 0.000 2.417 22 G HA2 0.566 4.525 3.960 -0.000 0.000 0.320 22 G HA3 0.566 4.525 3.960 -0.000 0.000 0.320 22 G C -1.723 173.089 174.900 -0.147 0.000 1.204 22 G CA -0.598 44.298 45.100 -0.340 0.000 0.923 22 G HN 0.482 nan 8.290 nan 0.000 0.466 23 V N 3.134 122.910 119.914 -0.230 0.000 2.349 23 V HA 0.364 4.483 4.120 -0.000 0.000 0.284 23 V C -0.808 175.202 176.094 -0.141 0.000 1.014 23 V CA -0.708 61.550 62.300 -0.071 0.000 0.826 23 V CB 0.420 32.235 31.823 -0.013 0.000 1.009 23 V HN 0.608 nan 8.190 nan 0.000 0.431 24 F N 2.384 122.349 119.950 0.025 0.000 2.411 24 F HA 0.608 5.135 4.527 -0.000 0.000 0.350 24 F C 0.796 176.671 175.800 0.125 0.000 1.114 24 F CA -0.301 57.775 58.000 0.128 0.000 1.135 24 F CB 1.648 40.680 39.000 0.052 0.000 1.120 24 F HN 0.335 nan 8.300 nan 0.000 0.495 25 T N 3.896 118.680 114.554 0.383 0.000 2.985 25 T HA 0.354 4.704 4.350 -0.000 0.000 0.315 25 T C -0.436 174.419 174.700 0.257 0.000 1.001 25 T CA -0.691 61.544 62.100 0.226 0.000 1.016 25 T CB 0.796 69.827 68.868 0.271 0.000 0.993 25 T HN 0.227 nan 8.240 nan 0.000 0.454 26 M N 3.641 123.270 119.600 0.049 0.000 2.105 26 M HA 0.500 4.979 4.480 -0.000 0.000 0.350 26 M C -0.800 175.395 176.300 -0.176 0.000 1.308 26 M CA -0.630 54.700 55.300 0.050 0.000 1.108 26 M CB -0.397 32.196 32.600 -0.011 0.000 1.622 26 M HN 0.469 nan 8.290 nan 0.000 0.468 27 F N 2.334 122.117 119.950 -0.279 0.000 2.425 27 F HA 0.556 5.083 4.527 -0.000 0.000 0.331 27 F C 0.451 176.032 175.800 -0.365 0.000 1.085 27 F CA -0.564 57.192 58.000 -0.406 0.000 1.028 27 F CB 1.283 39.687 39.000 -0.993 0.000 1.177 27 F HN 0.325 nan 8.300 nan 0.000 0.487 28 K N 4.355 124.796 120.400 0.068 0.000 2.502 28 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 28 K C -1.222 175.450 176.600 0.120 0.000 0.947 28 K CA -0.570 55.716 56.287 -0.002 0.000 0.834 28 K CB 1.046 33.384 32.500 -0.270 0.000 1.112 28 K HN 0.638 nan 8.250 nan 0.000 0.427 29 L N 4.256 125.544 121.223 0.108 0.000 2.490 29 L HA 0.187 4.527 4.340 -0.000 0.000 0.274 29 L C 1.003 177.945 176.870 0.119 0.000 1.201 29 L CA 0.067 54.958 54.840 0.085 0.000 0.869 29 L CB 0.325 42.343 42.059 -0.069 0.000 1.123 29 L HN 0.524 nan 8.230 nan 0.000 0.484 30 R N 3.267 123.862 120.500 0.159 0.000 2.637 30 R HA 0.152 4.492 4.340 -0.000 0.000 0.269 30 R C -1.473 174.943 176.300 0.192 0.000 1.089 30 R CA -1.459 54.742 56.100 0.168 0.000 1.177 30 R CB 0.279 30.679 30.300 0.167 0.000 1.091 30 R HN 0.372 nan 8.270 nan 0.000 0.540 31 P HA -0.121 nan 4.420 nan 0.000 0.219 31 P C 0.083 177.477 177.300 0.157 0.000 1.150 31 P CA 1.060 64.248 63.100 0.146 0.000 0.814 31 P CB 0.091 31.851 31.700 0.100 0.000 0.787 32 D N -1.295 119.193 120.400 0.147 0.000 2.390 32 D HA -0.186 4.454 4.640 -0.000 0.000 0.235 32 D C 1.609 178.015 176.300 0.176 0.000 1.040 32 D CA 0.146 54.221 54.000 0.126 0.000 0.923 32 D CB -1.292 39.564 40.800 0.094 0.000 0.886 32 D HN 0.411 nan 8.370 nan 0.000 0.532 33 W N 2.305 123.630 121.300 0.042 0.000 2.381 33 W HA -0.110 4.549 4.660 -0.000 0.000 0.301 33 W C 0.727 177.260 176.519 0.024 0.000 1.205 33 W CA 0.689 58.056 57.345 0.037 0.000 1.285 33 W CB -0.149 29.345 29.460 0.056 0.000 1.133 33 W HN -0.080 nan 8.180 nan 0.000 0.521 34 N N 1.072 119.744 118.700 -0.047 0.000 2.571 34 N HA -0.087 4.653 4.740 -0.000 0.000 0.189 34 N C 0.912 176.315 175.510 -0.179 0.000 1.154 34 N CA 0.899 53.834 53.050 -0.192 0.000 0.907 34 N CB -0.157 38.311 38.487 -0.031 0.000 0.977 34 N HN 0.373 nan 8.380 nan 0.000 0.449 35 K N 0.307 120.626 120.400 -0.135 0.000 2.374 35 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 35 K C -0.062 176.465 176.600 -0.123 0.000 1.040 35 K CA -0.089 56.138 56.287 -0.099 0.000 1.085 35 K CB 1.187 33.666 32.500 -0.036 0.000 0.873 35 K HN -0.118 nan 8.250 nan 0.000 0.539 36 V N 4.108 123.904 119.914 -0.197 0.000 2.572 36 V HA 0.056 4.176 4.120 -0.000 0.000 0.291 36 V C -2.262 173.682 176.094 -0.250 0.000 1.039 36 V CA -1.565 60.608 62.300 -0.212 0.000 1.055 36 V CB 0.215 31.857 31.823 -0.302 0.000 0.969 36 V HN 0.069 nan 8.190 nan 0.000 0.482 37 P HA 0.010 nan 4.420 nan 0.000 0.262 37 P C -0.145 177.053 177.300 -0.171 0.000 1.199 37 P CA 0.145 63.161 63.100 -0.141 0.000 0.763 37 P CB 0.384 32.029 31.700 -0.091 0.000 0.790 38 V N 3.647 123.458 119.914 -0.172 0.000 2.555 38 V HA 0.154 4.274 4.120 -0.000 0.000 0.299 38 V C 0.997 177.031 176.094 -0.100 0.000 1.012 38 V CA 2.019 64.230 62.300 -0.149 0.000 1.180 38 V CB -0.835 30.916 31.823 -0.120 0.000 0.887 38 V HN 0.924 nan 8.190 nan 0.000 0.476 39 A N 4.305 127.072 122.820 -0.088 0.000 3.533 39 A HA -0.112 4.208 4.320 -0.000 0.000 0.196 39 A C 1.583 179.136 177.584 -0.051 0.000 1.294 39 A CA 0.597 52.599 52.037 -0.058 0.000 1.180 39 A CB -1.433 17.536 19.000 -0.053 0.000 0.828 39 A HN 0.778 nan 8.150 nan 0.000 0.401 40 E N 0.196 120.356 120.200 -0.067 0.000 2.371 40 E HA 0.060 4.409 4.350 -0.000 0.000 0.194 40 E C 1.998 178.568 176.600 -0.049 0.000 1.012 40 E CA 0.561 56.932 56.400 -0.048 0.000 0.860 40 E CB 0.019 29.690 29.700 -0.049 0.000 0.811 40 E HN 0.620 nan 8.360 nan 0.000 0.502 41 R N 0.269 120.690 120.500 -0.132 0.000 2.062 41 R HA 0.006 4.345 4.340 -0.000 0.000 0.226 41 R C 2.199 178.509 176.300 0.016 0.000 1.125 41 R CA 0.921 56.929 56.100 -0.154 0.000 0.966 41 R CB 0.106 30.128 30.300 -0.462 0.000 0.861 41 R HN -0.067 nan 8.270 nan 0.000 0.433 42 K N -0.231 120.155 120.400 -0.023 0.000 2.283 42 K HA -0.020 4.299 4.320 -0.000 0.000 0.202 42 K C 1.806 178.415 176.600 0.014 0.000 1.048 42 K CA 1.148 57.437 56.287 0.004 0.000 0.948 42 K CB -0.121 32.369 32.500 -0.017 0.000 0.742 42 K HN 0.283 nan 8.250 nan 0.000 0.458 43 G N 0.663 109.469 108.800 0.010 0.000 2.744 43 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.211 43 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.211 43 G C 1.449 176.369 174.900 0.034 0.000 1.143 43 G CA 0.622 45.731 45.100 0.015 0.000 0.788 43 G HN 0.305 nan 8.290 nan 0.000 0.534 44 A N 0.691 123.552 122.820 0.069 0.000 2.021 44 A HA 0.530 4.850 4.320 -0.000 0.000 0.216 44 A C 2.650 180.262 177.584 0.048 0.000 1.163 44 A CA 1.493 53.581 52.037 0.086 0.000 0.676 44 A CB -0.339 18.780 19.000 0.199 0.000 0.818 44 A HN 0.486 nan 8.150 nan 0.000 0.453 45 A N 0.248 123.090 122.820 0.037 0.000 1.845 45 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 45 A C 1.964 179.557 177.584 0.015 0.000 1.195 45 A CA 2.128 54.170 52.037 0.008 0.000 0.616 45 A CB -0.591 18.407 19.000 -0.004 0.000 0.832 45 A HN 0.452 nan 8.150 nan 0.000 0.443 46 E N 0.003 120.212 120.200 0.016 0.000 2.070 46 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 46 E C 1.954 178.572 176.600 0.030 0.000 1.004 46 E CA 1.797 58.208 56.400 0.019 0.000 0.805 46 E CB -0.390 29.318 29.700 0.013 0.000 0.744 46 E HN 0.675 nan 8.360 nan 0.000 0.451 47 E N -0.589 119.629 120.200 0.030 0.000 2.114 47 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 47 E C 1.962 178.597 176.600 0.058 0.000 1.008 47 E CA 1.791 58.210 56.400 0.033 0.000 0.810 47 E CB -0.002 29.709 29.700 0.018 0.000 0.739 47 E HN 0.207 nan 8.360 nan 0.000 0.456 48 V N 1.043 121.003 119.914 0.077 0.000 2.453 48 V HA -0.213 3.906 4.120 -0.000 0.000 0.247 48 V C 2.472 178.649 176.094 0.138 0.000 1.048 48 V CA 1.928 64.313 62.300 0.142 0.000 1.049 48 V CB -0.497 31.429 31.823 0.171 0.000 0.672 48 V HN 0.255 nan 8.190 nan 0.000 0.457 49 K N 0.187 120.638 120.400 0.085 0.000 2.097 49 K HA -0.201 4.118 4.320 -0.000 0.000 0.206 49 K C 2.221 178.870 176.600 0.082 0.000 1.049 49 K CA 1.444 57.773 56.287 0.070 0.000 0.933 49 K CB -0.053 32.468 32.500 0.035 0.000 0.717 49 K HN 0.373 nan 8.250 nan 0.000 0.442 50 K N 0.377 120.824 120.400 0.077 0.000 2.116 50 K HA -0.103 4.216 4.320 -0.000 0.000 0.203 50 K C 2.111 178.780 176.600 0.115 0.000 1.052 50 K CA 0.688 57.020 56.287 0.075 0.000 0.952 50 K CB -0.097 32.434 32.500 0.051 0.000 0.729 50 K HN 0.082 nan 8.250 nan 0.000 0.446 51 L N 1.782 123.093 121.223 0.147 0.000 2.046 51 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 51 L C 1.909 179.011 176.870 0.386 0.000 1.077 51 L CA 1.495 56.475 54.840 0.233 0.000 0.747 51 L CB -0.224 41.926 42.059 0.151 0.000 0.896 51 L HN 0.120 nan 8.230 nan 0.000 0.432 52 I N -0.681 120.081 120.570 0.320 0.000 2.226 52 I HA -0.293 3.876 4.170 -0.000 0.000 0.245 52 I C 2.376 178.590 176.117 0.161 0.000 1.100 52 I CA 1.469 62.920 61.300 0.251 0.000 1.374 52 I CB -0.415 37.673 38.000 0.147 0.000 1.057 52 I HN 0.377 nan 8.210 nan 0.000 0.413 53 E N 0.855 121.130 120.200 0.124 0.000 2.047 53 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 53 E C 2.175 178.817 176.600 0.069 0.000 0.987 53 E CA 1.019 57.463 56.400 0.074 0.000 0.799 53 E CB -0.115 29.615 29.700 0.051 0.000 0.752 53 E HN 0.343 nan 8.360 nan 0.000 0.449 54 K N 0.649 121.103 120.400 0.089 0.000 2.074 54 K HA -0.206 4.113 4.320 -0.000 0.000 0.209 54 K C 0.999 177.554 176.600 -0.076 0.000 1.048 54 K CA 1.585 57.878 56.287 0.011 0.000 0.926 54 K CB -0.115 32.400 32.500 0.025 0.000 0.713 54 K HN 0.204 nan 8.250 nan 0.000 0.444 55 H N -0.084 119.043 119.070 0.095 0.000 2.537 55 H HA 0.170 4.726 4.556 -0.000 0.000 0.295 55 H C 1.024 176.345 175.328 -0.012 0.000 1.054 55 H CA -0.081 56.006 56.048 0.064 0.000 1.156 55 H CB 0.532 30.378 29.762 0.139 0.000 1.468 55 H HN 0.164 nan 8.280 nan 0.000 0.551 56 K N 0.384 120.821 120.400 0.063 0.000 2.097 56 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 56 K C 0.531 177.138 176.600 0.012 0.000 1.052 56 K CA 1.876 58.175 56.287 0.019 0.000 0.932 56 K CB 0.112 32.620 32.500 0.013 0.000 0.716 56 K HN 0.368 nan 8.250 nan 0.000 0.455 57 D N -0.946 119.467 120.400 0.021 0.000 2.369 57 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 57 D C 0.836 177.166 176.300 0.050 0.000 1.077 57 D CA 0.244 54.262 54.000 0.031 0.000 0.842 57 D CB 0.326 41.139 40.800 0.022 0.000 0.947 57 D HN 0.193 nan 8.370 nan 0.000 0.509 58 N N -0.282 118.452 118.700 0.057 0.000 2.564 58 N HA 0.033 4.772 4.740 -0.000 0.000 0.202 58 N C 0.600 176.121 175.510 0.018 0.000 1.052 58 N CA 0.414 53.514 53.050 0.084 0.000 0.872 58 N CB 1.612 40.206 38.487 0.179 0.000 1.303 58 N HN 0.070 nan 8.380 nan 0.000 0.440 59 V N -0.818 119.065 119.914 -0.051 0.000 3.007 59 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 59 V C -0.851 175.103 176.094 -0.232 0.000 1.120 59 V CA -1.221 60.963 62.300 -0.194 0.000 0.980 59 V CB 2.473 34.089 31.823 -0.345 0.000 1.033 59 V HN -0.084 nan 8.190 nan 0.000 0.429 60 L N 3.542 124.617 121.223 -0.248 0.000 2.276 60 L HA 0.698 5.038 4.340 -0.000 0.000 0.286 60 L C -0.182 176.517 176.870 -0.285 0.000 1.061 60 L CA 0.217 54.922 54.840 -0.225 0.000 0.807 60 L CB 1.289 43.239 42.059 -0.181 0.000 1.177 60 L HN 0.697 nan 8.230 nan 0.000 0.429 61 V N 4.446 124.197 119.914 -0.273 0.000 2.532 61 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 61 V C -0.504 175.512 176.094 -0.129 0.000 1.041 61 V CA -0.711 61.447 62.300 -0.236 0.000 0.926 61 V CB 1.731 33.405 31.823 -0.248 0.000 0.992 61 V HN 0.706 nan 8.190 nan 0.000 0.457 62 D N 2.658 123.011 120.400 -0.078 0.000 2.671 62 D HA 0.654 5.293 4.640 -0.000 0.000 0.232 62 D C -1.427 174.667 176.300 -0.344 0.000 1.114 62 D CA -0.339 53.534 54.000 -0.210 0.000 0.858 62 D CB 2.922 43.683 40.800 -0.065 0.000 1.544 62 D HN 0.317 nan 8.370 nan 0.000 0.471 63 L N 2.299 123.059 121.223 -0.773 0.000 2.464 63 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 63 L C -2.007 174.301 176.870 -0.936 0.000 0.965 63 L CA -0.484 53.863 54.840 -0.823 0.000 0.833 63 L CB 1.450 43.068 42.059 -0.736 0.000 1.296 63 L HN 0.330 nan 8.230 nan 0.000 0.405 64 Y N 4.175 124.147 120.300 -0.548 0.000 2.536 64 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 64 Y C -0.789 174.997 175.900 -0.190 0.000 1.000 64 Y CA -1.019 56.844 58.100 -0.395 0.000 1.051 64 Y CB 2.085 40.134 38.460 -0.685 0.000 1.259 64 Y HN 0.512 nan 8.280 nan 0.000 0.468 65 L N 2.153 123.466 121.223 0.149 0.000 2.276 65 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 65 L C 0.618 177.610 176.870 0.204 0.000 1.024 65 L CA 0.134 55.064 54.840 0.150 0.000 0.826 65 L CB 0.882 43.005 42.059 0.106 0.000 1.211 65 L HN 0.868 nan 8.230 nan 0.000 0.422 66 T N 0.746 115.433 114.554 0.222 0.000 2.990 66 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 66 T C 1.008 175.787 174.700 0.131 0.000 1.041 66 T CA -0.254 61.967 62.100 0.202 0.000 1.010 66 T CB -0.205 68.808 68.868 0.242 0.000 1.003 66 T HN 0.503 nan 8.240 nan 0.000 0.499 67 R N 1.443 122.017 120.500 0.124 0.000 2.481 67 R HA 0.285 4.625 4.340 -0.000 0.000 0.291 67 R C 1.512 177.855 176.300 0.073 0.000 0.934 67 R CA 1.695 57.847 56.100 0.087 0.000 1.116 67 R CB -0.635 29.718 30.300 0.088 0.000 0.895 67 R HN 0.568 nan 8.270 nan 0.000 0.410 68 G N 3.075 111.907 108.800 0.053 0.000 2.217 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 68 G C 0.420 175.348 174.900 0.046 0.000 0.990 68 G CA 0.283 45.411 45.100 0.047 0.000 0.627 68 G HN 0.554 nan 8.290 nan 0.000 0.522 69 L N -0.479 120.775 121.223 0.053 0.000 2.817 69 L HA 0.452 4.792 4.340 -0.000 0.000 0.248 69 L C 0.132 177.016 176.870 0.022 0.000 1.133 69 L CA 0.110 54.976 54.840 0.044 0.000 0.935 69 L CB 0.551 42.652 42.059 0.070 0.000 1.266 69 L HN 0.036 nan 8.230 nan 0.000 0.535 70 E N -0.583 119.626 120.200 0.015 0.000 2.290 70 E HA 0.251 4.601 4.350 -0.000 0.000 0.274 70 E C 0.065 176.640 176.600 -0.042 0.000 0.889 70 E CA -0.097 56.297 56.400 -0.011 0.000 0.760 70 E CB 2.202 31.903 29.700 0.001 0.000 1.206 70 E HN -0.159 nan 8.360 nan 0.000 0.419 71 T N 1.247 115.765 114.554 -0.059 0.000 2.737 71 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 71 T C 0.850 175.444 174.700 -0.176 0.000 1.038 71 T CA 1.269 63.316 62.100 -0.088 0.000 1.144 71 T CB -0.038 68.790 68.868 -0.067 0.000 0.866 71 T HN 0.352 nan 8.240 nan 0.000 0.434 72 N N 1.380 119.967 118.700 -0.188 0.000 2.380 72 N HA 0.272 5.012 4.740 -0.000 0.000 0.255 72 N C -0.903 174.429 175.510 -0.297 0.000 1.158 72 N CA -0.391 52.446 53.050 -0.355 0.000 0.878 72 N CB 0.533 38.919 38.487 -0.168 0.000 1.138 72 N HN 0.306 nan 8.380 nan 0.000 0.509 73 S N -2.011 113.572 115.700 -0.195 0.000 2.567 73 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 73 S C -0.624 173.956 174.600 -0.034 0.000 1.152 73 S CA -0.892 57.238 58.200 -0.117 0.000 0.835 73 S CB 1.931 65.115 63.200 -0.025 0.000 1.115 73 S HN -0.121 nan 8.310 nan 0.000 0.459 74 D N -0.110 120.297 120.400 0.012 0.000 2.431 74 D HA 0.293 4.933 4.640 -0.000 0.000 0.227 74 D C 0.175 176.638 176.300 0.271 0.000 1.030 74 D CA 1.063 55.147 54.000 0.141 0.000 0.897 74 D CB 0.387 41.301 40.800 0.189 0.000 1.058 74 D HN 0.577 nan 8.370 nan 0.000 0.500 75 F N 0.296 120.317 119.950 0.118 0.000 2.645 75 F HA 0.634 5.161 4.527 -0.000 0.000 0.310 75 F C -1.502 174.452 175.800 0.257 0.000 1.102 75 F CA -1.890 56.158 58.000 0.080 0.000 0.952 75 F CB 1.031 39.967 39.000 -0.106 0.000 1.326 75 F HN -0.205 nan 8.300 nan 0.000 0.456 76 F N 0.066 120.107 119.950 0.152 0.000 2.619 76 F HA 0.816 5.343 4.527 -0.000 0.000 0.308 76 F C -2.374 173.553 175.800 0.213 0.000 1.097 76 F CA -1.848 56.256 58.000 0.174 0.000 0.953 76 F CB 1.448 40.548 39.000 0.166 0.000 1.287 76 F HN 0.457 nan 8.300 nan 0.000 0.446 77 F N 2.607 122.780 119.950 0.371 0.000 2.421 77 F HA 0.568 5.094 4.527 -0.000 0.000 0.337 77 F C 0.296 176.229 175.800 0.222 0.000 1.105 77 F CA -0.555 57.553 58.000 0.180 0.000 1.049 77 F CB 1.672 40.743 39.000 0.118 0.000 1.139 77 F HN 0.618 nan 8.300 nan 0.000 0.479 78 R N 5.074 125.744 120.500 0.282 0.000 2.265 78 R HA 0.526 4.866 4.340 -0.000 0.000 0.328 78 R C -1.462 174.727 176.300 -0.186 0.000 0.969 78 R CA -0.434 55.566 56.100 -0.167 0.000 0.832 78 R CB 0.447 30.630 30.300 -0.196 0.000 1.139 78 R HN 0.531 nan 8.270 nan 0.000 0.457 79 I N 3.458 123.845 120.570 -0.305 0.000 2.441 79 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 79 I C -0.639 175.310 176.117 -0.281 0.000 0.994 79 I CA -0.998 60.144 61.300 -0.263 0.000 1.144 79 I CB 1.821 39.698 38.000 -0.206 0.000 1.314 79 I HN 0.667 nan 8.210 nan 0.000 0.445 80 N N 3.516 122.078 118.700 -0.229 0.000 2.314 80 N HA 0.779 5.518 4.740 -0.000 0.000 0.294 80 N C -0.928 174.476 175.510 -0.177 0.000 1.029 80 N CA -0.373 52.578 53.050 -0.164 0.000 0.845 80 N CB 2.594 40.997 38.487 -0.139 0.000 1.321 80 N HN 0.816 nan 8.380 nan 0.000 0.481 81 A N 0.852 123.615 122.820 -0.094 0.000 2.566 81 A HA 0.470 4.790 4.320 -0.000 0.000 0.292 81 A C -1.031 176.542 177.584 -0.019 0.000 1.112 81 A CA -0.474 51.502 52.037 -0.102 0.000 0.707 81 A CB 0.528 19.529 19.000 0.002 0.000 1.302 81 A HN 0.704 nan 8.150 nan 0.000 0.409 82 Y N -0.228 120.171 120.300 0.164 0.000 2.517 82 Y HA 0.193 4.743 4.550 -0.000 0.000 0.281 82 Y C 0.371 176.451 175.900 0.301 0.000 1.125 82 Y CA 0.497 58.720 58.100 0.206 0.000 1.283 82 Y CB 0.495 39.023 38.460 0.113 0.000 1.042 82 Y HN 0.596 nan 8.280 nan 0.000 0.547 83 D N -0.482 120.101 120.400 0.304 0.000 2.505 83 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 83 D C 0.659 176.897 176.300 -0.104 0.000 1.164 83 D CA -0.292 53.774 54.000 0.110 0.000 0.870 83 D CB 1.453 42.307 40.800 0.090 0.000 1.160 83 D HN -0.028 nan 8.370 nan 0.000 0.549 84 L N 4.470 125.387 121.223 -0.510 0.000 2.079 84 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 84 L C 1.965 178.701 176.870 -0.222 0.000 1.081 84 L CA 2.365 56.888 54.840 -0.528 0.000 0.752 84 L CB -0.538 41.029 42.059 -0.820 0.000 0.896 84 L HN 0.516 nan 8.230 nan 0.000 0.433 85 A N -0.589 122.131 122.820 -0.167 0.000 1.917 85 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 85 A C 2.366 179.935 177.584 -0.026 0.000 1.182 85 A CA 2.267 54.259 52.037 -0.076 0.000 0.633 85 A CB -0.548 18.425 19.000 -0.046 0.000 0.819 85 A HN 0.555 nan 8.150 nan 0.000 0.448 86 K N -0.633 119.764 120.400 -0.006 0.000 2.155 86 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 86 K C 2.333 178.957 176.600 0.040 0.000 1.052 86 K CA 0.797 57.112 56.287 0.047 0.000 0.948 86 K CB -0.291 32.252 32.500 0.072 0.000 0.728 86 K HN 0.442 nan 8.250 nan 0.000 0.448 87 A N 1.688 124.504 122.820 -0.007 0.000 1.892 87 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 87 A C 2.178 179.780 177.584 0.029 0.000 1.188 87 A CA 1.847 53.878 52.037 -0.009 0.000 0.631 87 A CB -0.677 18.300 19.000 -0.038 0.000 0.822 87 A HN 0.390 nan 8.150 nan 0.000 0.447 88 Q N -1.033 118.769 119.800 0.002 0.000 2.030 88 Q HA -0.184 4.155 4.340 -0.000 0.000 0.204 88 Q C 2.121 178.131 176.000 0.016 0.000 0.986 88 Q CA 2.433 58.239 55.803 0.006 0.000 0.843 88 Q CB -0.393 28.336 28.738 -0.015 0.000 0.904 88 Q HN 0.604 nan 8.270 nan 0.000 0.420 89 T N 0.712 115.284 114.554 0.030 0.000 2.720 89 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 89 T C 1.295 175.984 174.700 -0.018 0.000 1.037 89 T CA 1.432 63.555 62.100 0.038 0.000 1.144 89 T CB -0.479 68.448 68.868 0.099 0.000 0.864 89 T HN 0.387 nan 8.240 nan 0.000 0.444 90 F N 1.589 121.412 119.950 -0.212 0.000 2.075 90 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 90 F C 2.165 177.814 175.800 -0.252 0.000 1.113 90 F CA 1.202 58.935 58.000 -0.444 0.000 1.218 90 F CB -0.307 38.384 39.000 -0.514 0.000 0.984 90 F HN -0.039 nan 8.300 nan 0.000 0.472 91 M N 0.253 119.826 119.600 -0.046 0.000 2.202 91 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 91 M C 2.286 178.549 176.300 -0.062 0.000 1.063 91 M CA 1.468 56.729 55.300 -0.065 0.000 1.097 91 M CB -1.376 31.267 32.600 0.072 0.000 1.382 91 M HN 0.201 nan 8.290 nan 0.000 0.413 92 R N -0.126 120.331 120.500 -0.073 0.000 2.090 92 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 92 R C 1.985 178.220 176.300 -0.109 0.000 1.110 92 R CA 1.192 57.264 56.100 -0.047 0.000 0.973 92 R CB 0.072 30.357 30.300 -0.025 0.000 0.869 92 R HN 0.425 nan 8.270 nan 0.000 0.440 93 E N -0.741 119.342 120.200 -0.195 0.000 2.216 93 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 93 E C 1.433 177.859 176.600 -0.289 0.000 0.988 93 E CA 0.647 56.926 56.400 -0.202 0.000 0.834 93 E CB -0.015 29.590 29.700 -0.158 0.000 0.772 93 E HN 0.266 nan 8.360 nan 0.000 0.479 94 F N 1.761 121.368 119.950 -0.571 0.000 2.171 94 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 94 F C 1.840 177.473 175.800 -0.279 0.000 1.090 94 F CA 1.292 58.961 58.000 -0.552 0.000 1.293 94 F CB 0.107 38.619 39.000 -0.813 0.000 1.013 94 F HN -0.227 nan 8.300 nan 0.000 0.486 95 R N -0.277 120.035 120.500 -0.313 0.000 2.357 95 R HA -0.024 4.316 4.340 -0.000 0.000 0.202 95 R C 1.821 177.976 176.300 -0.242 0.000 1.047 95 R CA 0.888 56.836 56.100 -0.254 0.000 1.034 95 R CB -0.366 29.963 30.300 0.048 0.000 0.875 95 R HN 0.239 nan 8.270 nan 0.000 0.473 96 S N -0.589 114.961 115.700 -0.251 0.000 2.503 96 S HA 0.015 4.485 4.470 -0.000 0.000 0.215 96 S C 0.847 175.328 174.600 -0.198 0.000 1.003 96 S CA 0.055 58.152 58.200 -0.172 0.000 0.910 96 S CB 0.530 63.659 63.200 -0.118 0.000 0.790 96 S HN 0.207 nan 8.310 nan 0.000 0.514 97 T N 1.736 116.095 114.554 -0.324 0.000 2.734 97 T HA 0.037 4.387 4.350 -0.000 0.000 0.314 97 T C 1.558 176.124 174.700 -0.224 0.000 1.057 97 T CA 0.491 62.416 62.100 -0.291 0.000 1.047 97 T CB 0.650 69.251 68.868 -0.445 0.000 0.991 97 T HN 0.172 nan 8.240 nan 0.000 0.540 98 T N 1.995 116.483 114.554 -0.111 0.000 2.746 98 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 98 T C 2.099 176.804 174.700 0.009 0.000 1.039 98 T CA 1.645 63.744 62.100 -0.002 0.000 1.142 98 T CB -0.261 68.654 68.868 0.079 0.000 0.866 98 T HN 0.526 nan 8.240 nan 0.000 0.444 99 V N 1.388 121.228 119.914 -0.123 0.000 2.358 99 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 99 V C 2.908 178.812 176.094 -0.316 0.000 1.047 99 V CA 1.710 63.828 62.300 -0.305 0.000 1.035 99 V CB -1.726 29.852 31.823 -0.409 0.000 0.658 99 V HN 0.523 nan 8.190 nan 0.000 0.452 100 G N 0.152 108.578 108.800 -0.623 0.000 2.503 100 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.221 100 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.221 100 G C 1.626 176.401 174.900 -0.208 0.000 1.131 100 G CA 1.156 45.843 45.100 -0.689 0.000 0.756 100 G HN 0.530 nan 8.290 nan 0.000 0.572 101 K N -0.158 120.160 120.400 -0.138 0.000 2.486 101 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 101 K C 0.844 177.479 176.600 0.058 0.000 1.033 101 K CA 0.555 56.829 56.287 -0.021 0.000 1.004 101 K CB 0.109 32.603 32.500 -0.011 0.000 0.798 101 K HN 0.289 nan 8.250 nan 0.000 0.495 102 N N -0.260 118.484 118.700 0.073 0.000 2.238 102 N HA 0.137 4.877 4.740 -0.000 0.000 0.235 102 N C -1.195 174.394 175.510 0.131 0.000 1.209 102 N CA -0.206 52.931 53.050 0.145 0.000 0.879 102 N CB 1.708 40.377 38.487 0.303 0.000 1.136 102 N HN 0.006 nan 8.380 nan 0.000 0.517 103 A N 0.078 123.000 122.820 0.171 0.000 2.393 103 A HA 0.558 4.878 4.320 -0.000 0.000 0.306 103 A C -1.304 176.491 177.584 0.353 0.000 1.050 103 A CA -0.758 51.454 52.037 0.291 0.000 0.724 103 A CB 1.363 20.632 19.000 0.448 0.000 1.248 103 A HN -0.021 nan 8.150 nan 0.000 0.424 104 D N 0.950 121.538 120.400 0.314 0.000 2.229 104 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 104 D C -0.097 176.308 176.300 0.175 0.000 1.027 104 D CA -0.135 54.009 54.000 0.239 0.000 0.923 104 D CB 1.912 42.843 40.800 0.218 0.000 1.174 104 D HN 0.201 nan 8.370 nan 0.000 0.443 105 V N 2.015 121.886 119.914 -0.072 0.000 2.530 105 V HA 0.071 4.191 4.120 -0.000 0.000 0.282 105 V C 0.468 176.456 176.094 -0.176 0.000 1.048 105 V CA 0.156 62.263 62.300 -0.322 0.000 0.997 105 V CB 0.716 32.311 31.823 -0.381 0.000 0.987 105 V HN 0.523 nan 8.190 nan 0.000 0.477 106 F N 1.008 120.809 119.950 -0.247 0.000 2.752 106 F HA 0.396 4.923 4.527 -0.000 0.000 0.310 106 F C 1.040 176.763 175.800 -0.129 0.000 1.097 106 F CA 0.131 58.045 58.000 -0.144 0.000 1.238 106 F CB 0.886 39.821 39.000 -0.108 0.000 1.061 106 F HN 0.402 nan 8.300 nan 0.000 0.591 107 E N -0.225 119.968 120.200 -0.011 0.000 2.354 107 E HA 0.347 4.697 4.350 -0.000 0.000 0.283 107 E C -1.285 175.281 176.600 -0.056 0.000 0.938 107 E CA -0.178 56.199 56.400 -0.038 0.000 0.777 107 E CB 2.470 32.155 29.700 -0.025 0.000 1.222 107 E HN -0.196 nan 8.360 nan 0.000 0.423 108 T N 2.575 117.107 114.554 -0.036 0.000 2.881 108 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 108 T C -0.348 174.372 174.700 0.033 0.000 1.000 108 T CA -0.543 61.560 62.100 0.005 0.000 0.978 108 T CB 0.918 69.776 68.868 -0.017 0.000 0.997 108 T HN 0.211 nan 8.240 nan 0.000 0.443 109 L N 2.857 124.137 121.223 0.094 0.000 2.406 109 L HA 0.672 5.012 4.340 -0.000 0.000 0.272 109 L C -0.809 176.153 176.870 0.153 0.000 0.980 109 L CA -1.020 53.874 54.840 0.089 0.000 0.831 109 L CB 1.994 44.070 42.059 0.029 0.000 1.253 109 L HN 0.369 nan 8.230 nan 0.000 0.406 110 V N 2.033 122.012 119.914 0.108 0.000 2.513 110 V HA 0.933 5.053 4.120 -0.000 0.000 0.299 110 V C 0.365 176.553 176.094 0.157 0.000 1.035 110 V CA -0.268 62.109 62.300 0.128 0.000 0.889 110 V CB 1.684 33.566 31.823 0.098 0.000 0.988 110 V HN 0.894 nan 8.190 nan 0.000 0.440 111 G N 2.141 111.062 108.800 0.202 0.000 2.645 111 G HA2 0.654 4.614 3.960 -0.000 0.000 0.292 111 G HA3 0.654 4.614 3.960 -0.000 0.000 0.292 111 G C -2.047 173.038 174.900 0.309 0.000 1.415 111 G CA -0.555 44.699 45.100 0.256 0.000 0.785 111 G HN 0.749 nan 8.290 nan 0.000 0.483 112 V N -0.367 119.729 119.914 0.303 0.000 2.777 112 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 112 V C 0.062 176.287 176.094 0.218 0.000 1.112 112 V CA -0.445 61.916 62.300 0.101 0.000 0.917 112 V CB 1.998 33.683 31.823 -0.230 0.000 1.018 112 V HN 0.957 nan 8.190 nan 0.000 0.426 113 T N 6.905 121.554 114.554 0.158 0.000 2.928 113 T HA 0.299 4.648 4.350 -0.000 0.000 0.305 113 T C -0.230 174.457 174.700 -0.022 0.000 1.035 113 T CA 0.453 62.601 62.100 0.081 0.000 1.145 113 T CB 0.138 69.013 68.868 0.012 0.000 0.963 113 T HN 0.702 nan 8.240 nan 0.000 0.545 114 K N 2.832 123.199 120.400 -0.056 0.000 2.433 114 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 114 K C -2.435 174.109 176.600 -0.093 0.000 1.015 114 K CA -1.953 54.231 56.287 -0.171 0.000 0.860 114 K CB 1.110 33.340 32.500 -0.450 0.000 1.359 114 K HN 0.333 nan 8.250 nan 0.000 0.452 115 P HA 0.101 nan 4.420 nan 0.000 0.272 115 P C -0.442 176.835 177.300 -0.039 0.000 1.230 115 P CA -0.303 62.768 63.100 -0.048 0.000 0.788 115 P CB 0.411 32.083 31.700 -0.047 0.000 0.949 116 L N 2.273 123.492 121.223 -0.005 0.000 2.525 116 L HA -0.043 4.296 4.340 -0.000 0.000 0.278 116 L C 1.616 178.463 176.870 -0.039 0.000 1.218 116 L CA 0.279 55.129 54.840 0.016 0.000 0.878 116 L CB -0.245 41.835 42.059 0.034 0.000 1.127 116 L HN 0.366 nan 8.230 nan 0.000 0.492 117 N N 1.205 119.858 118.700 -0.078 0.000 2.414 117 N HA 0.006 4.746 4.740 -0.000 0.000 0.177 117 N C 0.711 175.951 175.510 -0.450 0.000 1.062 117 N CA 0.858 53.714 53.050 -0.324 0.000 0.890 117 N CB 0.413 38.607 38.487 -0.489 0.000 1.070 117 N HN 0.574 nan 8.380 nan 0.000 0.454 118 Y N -0.428 119.906 120.300 0.056 0.000 2.784 118 Y HA 0.365 4.915 4.550 -0.000 0.000 0.267 118 Y C 0.721 176.644 175.900 0.039 0.000 1.117 118 Y CA -0.331 57.795 58.100 0.043 0.000 1.231 118 Y CB 0.644 39.130 38.460 0.044 0.000 1.441 118 Y HN -0.169 nan 8.280 nan 0.000 0.469 119 I N 2.404 123.095 120.570 0.202 0.000 3.184 119 I HA 0.163 4.333 4.170 -0.000 0.000 0.311 119 I C 0.485 176.655 176.117 0.089 0.000 1.243 119 I CA -0.280 61.099 61.300 0.133 0.000 1.393 119 I CB -1.804 36.274 38.000 0.129 0.000 1.471 119 I HN 0.096 nan 8.210 nan 0.000 0.540 120 S N 0.603 116.346 115.700 0.071 0.000 2.672 120 S HA 0.312 4.782 4.470 -0.000 0.000 0.276 120 S C 1.272 175.896 174.600 0.041 0.000 1.207 120 S CA -0.654 57.572 58.200 0.044 0.000 1.002 120 S CB 2.270 65.484 63.200 0.024 0.000 0.998 120 S HN 0.455 nan 8.310 nan 0.000 0.542 121 K N 0.472 120.891 120.400 0.031 0.000 2.074 121 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 121 K C 0.931 177.546 176.600 0.025 0.000 1.048 121 K CA 2.158 58.461 56.287 0.027 0.000 0.926 121 K CB -0.411 32.102 32.500 0.022 0.000 0.713 121 K HN 0.665 nan 8.250 nan 0.000 0.444 122 D N 0.231 120.644 120.400 0.021 0.000 2.123 122 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 122 D C 1.683 177.997 176.300 0.023 0.000 0.976 122 D CA 1.213 55.223 54.000 0.017 0.000 0.831 122 D CB 0.134 40.940 40.800 0.010 0.000 0.974 122 D HN 0.279 nan 8.370 nan 0.000 0.469 123 K N -0.546 119.872 120.400 0.031 0.000 2.262 123 K HA 0.127 4.446 4.320 -0.000 0.000 0.200 123 K C 0.651 177.282 176.600 0.051 0.000 1.049 123 K CA 0.309 56.621 56.287 0.042 0.000 0.979 123 K CB 0.615 33.146 32.500 0.053 0.000 0.773 123 K HN -0.161 nan 8.250 nan 0.000 0.474 124 S N 0.834 116.566 115.700 0.053 0.000 2.512 124 S HA 0.197 4.666 4.470 -0.000 0.000 0.161 124 S C -2.235 172.393 174.600 0.047 0.000 1.383 124 S CA -1.201 57.032 58.200 0.055 0.000 1.248 124 S CB 0.532 63.777 63.200 0.075 0.000 1.488 124 S HN -0.066 nan 8.310 nan 0.000 0.382 125 P HA -0.063 nan 4.420 nan 0.000 0.216 125 P C 1.627 178.947 177.300 0.033 0.000 1.150 125 P CA 1.486 64.606 63.100 0.032 0.000 0.843 125 P CB -0.210 31.506 31.700 0.025 0.000 0.787 126 G N 0.059 108.879 108.800 0.033 0.000 2.404 126 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 126 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 126 G C 1.701 176.623 174.900 0.038 0.000 1.174 126 G CA 0.391 45.509 45.100 0.031 0.000 0.780 126 G HN 0.226 nan 8.290 nan 0.000 0.537 127 L N 0.488 121.738 121.223 0.045 0.000 2.131 127 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 127 L C 2.690 179.596 176.870 0.060 0.000 1.087 127 L CA 0.665 55.538 54.840 0.054 0.000 0.767 127 L CB -0.342 41.755 42.059 0.063 0.000 0.917 127 L HN 0.270 nan 8.230 nan 0.000 0.441 128 N N 0.703 119.438 118.700 0.059 0.000 2.061 128 N HA -0.261 4.479 4.740 -0.000 0.000 0.193 128 N C 1.839 177.379 175.510 0.051 0.000 1.030 128 N CA 1.749 54.833 53.050 0.057 0.000 0.856 128 N CB 0.110 38.627 38.487 0.051 0.000 1.023 128 N HN 0.340 nan 8.380 nan 0.000 0.424 129 A N 0.391 123.237 122.820 0.043 0.000 1.908 129 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 129 A C 2.371 179.980 177.584 0.041 0.000 1.181 129 A CA 2.071 54.131 52.037 0.038 0.000 0.627 129 A CB -1.348 17.671 19.000 0.031 0.000 0.818 129 A HN 0.517 nan 8.150 nan 0.000 0.445 130 G N -0.642 108.184 108.800 0.044 0.000 2.421 130 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.217 130 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.217 130 G C 1.460 176.394 174.900 0.057 0.000 1.143 130 G CA 1.067 46.194 45.100 0.045 0.000 0.784 130 G HN 0.488 nan 8.290 nan 0.000 0.541 131 L N 1.932 123.194 121.223 0.065 0.000 2.027 131 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 131 L C 2.989 179.903 176.870 0.073 0.000 1.074 131 L CA 2.767 57.654 54.840 0.078 0.000 0.745 131 L CB -0.663 41.447 42.059 0.084 0.000 0.898 131 L HN 0.288 nan 8.230 nan 0.000 0.433 132 S N -1.774 113.962 115.700 0.060 0.000 2.461 132 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 132 S C 1.440 176.071 174.600 0.052 0.000 1.005 132 S CA 0.516 58.749 58.200 0.055 0.000 0.942 132 S CB -0.729 62.498 63.200 0.045 0.000 0.776 132 S HN 0.600 nan 8.310 nan 0.000 0.514 133 S N 0.636 116.366 115.700 0.050 0.000 2.562 133 S HA 0.748 5.218 4.470 -0.000 0.000 0.246 133 S C 0.162 174.791 174.600 0.049 0.000 1.056 133 S CA -0.349 57.877 58.200 0.045 0.000 1.042 133 S CB 0.148 63.369 63.200 0.036 0.000 0.822 133 S HN 0.667 nan 8.310 nan 0.000 0.465 134 A N 1.058 123.915 122.820 0.061 0.000 2.295 134 A HA 0.794 5.114 4.320 -0.000 0.000 0.318 134 A C 0.005 177.639 177.584 0.082 0.000 1.134 134 A CA -0.576 51.501 52.037 0.067 0.000 0.827 134 A CB 1.337 20.385 19.000 0.079 0.000 1.136 134 A HN 0.350 nan 8.150 nan 0.000 0.493 135 T N 0.644 115.246 114.554 0.080 0.000 2.937 135 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 135 T C -1.258 173.517 174.700 0.125 0.000 0.991 135 T CA -0.248 61.913 62.100 0.101 0.000 0.990 135 T CB 0.255 69.166 68.868 0.070 0.000 0.991 135 T HN 0.524 nan 8.240 nan 0.000 0.440 136 Y N 4.037 124.369 120.300 0.053 0.000 2.526 136 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 136 Y C 0.132 176.059 175.900 0.045 0.000 1.156 136 Y CA 0.566 58.701 58.100 0.059 0.000 1.419 136 Y CB 0.505 39.008 38.460 0.071 0.000 1.250 136 Y HN 0.569 nan 8.280 nan 0.000 0.540 137 S N 3.937 119.401 115.700 -0.395 0.000 2.536 137 S HA 0.773 5.243 4.470 -0.000 0.000 0.298 137 S C -0.133 174.278 174.600 -0.315 0.000 1.083 137 S CA -0.234 57.837 58.200 -0.214 0.000 0.995 137 S CB 1.425 64.538 63.200 -0.144 0.000 1.058 137 S HN 1.363 nan 8.310 nan 0.000 0.488 138 G N 3.019 111.773 108.800 -0.076 0.000 2.782 138 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.228 138 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.228 138 G C -3.067 171.902 174.900 0.115 0.000 1.372 138 G CA -1.046 44.040 45.100 -0.023 0.000 0.862 138 G HN 0.576 nan 8.290 nan 0.000 0.547 139 P HA 0.446 nan 4.420 nan 0.000 0.267 139 P C 0.408 177.825 177.300 0.195 0.000 1.200 139 P CA 0.711 63.887 63.100 0.127 0.000 0.772 139 P CB 0.316 32.065 31.700 0.080 0.000 0.855 140 A N 5.327 128.216 122.820 0.116 0.000 2.573 140 A HA 0.143 4.463 4.320 -0.000 0.000 0.250 140 A C -1.587 176.024 177.584 0.045 0.000 1.049 140 A CA -0.717 51.356 52.037 0.060 0.000 0.767 140 A CB -1.420 17.582 19.000 0.005 0.000 0.965 140 A HN 0.436 nan 8.150 nan 0.000 0.514 141 P HA 0.057 nan 4.420 nan 0.000 0.264 141 P C 0.178 177.433 177.300 -0.074 0.000 1.193 141 P CA 0.184 63.312 63.100 0.047 0.000 0.763 141 P CB 0.645 32.361 31.700 0.027 0.000 0.810 142 R N 1.728 122.127 120.500 -0.168 0.000 2.210 142 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 142 R C 0.215 176.191 176.300 -0.540 0.000 1.010 142 R CA 0.761 56.581 56.100 -0.466 0.000 1.008 142 R CB 0.003 29.846 30.300 -0.761 0.000 0.923 142 R HN 0.523 nan 8.270 nan 0.000 0.469 143 Y N -1.032 119.240 120.300 -0.046 0.000 2.468 143 Y HA 0.442 4.991 4.550 -0.000 0.000 0.342 143 Y C -0.254 175.589 175.900 -0.094 0.000 1.021 143 Y CA -1.158 56.903 58.100 -0.065 0.000 1.079 143 Y CB 1.839 40.241 38.460 -0.098 0.000 1.226 143 Y HN -0.357 nan 8.280 nan 0.000 0.460 144 V N 5.082 125.036 119.914 0.066 0.000 2.604 144 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 144 V C -1.227 174.773 176.094 -0.156 0.000 1.043 144 V CA -0.736 61.497 62.300 -0.112 0.000 0.888 144 V CB 1.176 32.906 31.823 -0.155 0.000 0.995 144 V HN 0.608 nan 8.190 nan 0.000 0.429 145 I N 6.606 127.003 120.570 -0.288 0.000 2.509 145 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 145 I C -0.632 175.394 176.117 -0.152 0.000 1.020 145 I CA -0.804 60.358 61.300 -0.229 0.000 1.088 145 I CB 1.617 39.379 38.000 -0.395 0.000 1.267 145 I HN 0.286 nan 8.210 nan 0.000 0.430 146 V N 6.995 126.804 119.914 -0.174 0.000 2.483 146 V HA 0.508 4.628 4.120 -0.000 0.000 0.297 146 V C -0.220 175.758 176.094 -0.193 0.000 1.027 146 V CA -0.352 61.816 62.300 -0.221 0.000 0.855 146 V CB 2.435 34.020 31.823 -0.396 0.000 0.995 146 V HN 0.524 nan 8.190 nan 0.000 0.424 147 I N 7.802 128.304 120.570 -0.113 0.000 2.476 147 I HA 0.395 4.565 4.170 -0.000 0.000 0.281 147 I C -2.528 173.538 176.117 -0.085 0.000 1.040 147 I CA -1.778 59.460 61.300 -0.103 0.000 1.094 147 I CB 2.816 40.770 38.000 -0.077 0.000 1.219 147 I HN 0.415 nan 8.210 nan 0.000 0.450 148 P HA 0.261 nan 4.420 nan 0.000 0.285 148 P C -0.808 176.521 177.300 0.048 0.000 1.259 148 P CA -0.307 62.773 63.100 -0.033 0.000 0.794 148 P CB 1.865 33.531 31.700 -0.055 0.000 0.940 149 V N 4.068 124.072 119.914 0.149 0.000 2.540 149 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 149 V C 0.190 176.441 176.094 0.261 0.000 1.035 149 V CA -0.512 61.931 62.300 0.238 0.000 0.873 149 V CB 1.905 33.923 31.823 0.325 0.000 0.992 149 V HN 0.504 nan 8.190 nan 0.000 0.428 150 K N 3.823 124.363 120.400 0.232 0.000 2.397 150 K HA 0.610 4.930 4.320 -0.000 0.000 0.253 150 K C -0.887 175.868 176.600 0.259 0.000 0.932 150 K CA -0.726 55.686 56.287 0.209 0.000 0.795 150 K CB 1.681 34.265 32.500 0.140 0.000 1.159 150 K HN 0.648 nan 8.250 nan 0.000 0.424 151 K N 2.111 122.667 120.400 0.260 0.000 2.118 151 K HA 0.225 4.544 4.320 -0.000 0.000 0.254 151 K C -0.125 176.652 176.600 0.295 0.000 0.961 151 K CA -1.091 55.266 56.287 0.116 0.000 0.876 151 K CB 0.887 33.128 32.500 -0.432 0.000 1.077 151 K HN 0.690 nan 8.250 nan 0.000 0.440 152 N N 0.478 119.335 118.700 0.262 0.000 2.347 152 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 152 N C 0.675 176.430 175.510 0.408 0.000 1.274 152 N CA -0.058 53.179 53.050 0.310 0.000 0.941 152 N CB 0.310 38.947 38.487 0.249 0.000 1.200 152 N HN 0.555 nan 8.380 nan 0.000 0.514 153 A N -0.333 122.687 122.820 0.333 0.000 1.986 153 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 153 A C 1.872 179.619 177.584 0.271 0.000 1.171 153 A CA 1.290 53.520 52.037 0.322 0.000 0.640 153 A CB -0.691 18.425 19.000 0.194 0.000 0.811 153 A HN 0.751 nan 8.150 nan 0.000 0.451 154 E N -0.890 119.448 120.200 0.229 0.000 2.051 154 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 154 E C 1.848 178.436 176.600 -0.021 0.000 0.991 154 E CA 1.011 57.504 56.400 0.154 0.000 0.799 154 E CB -0.474 29.392 29.700 0.277 0.000 0.748 154 E HN 0.915 nan 8.360 nan 0.000 0.449 155 W N 0.672 121.790 121.300 -0.305 0.000 2.315 155 W HA -0.250 4.410 4.660 -0.000 0.000 0.323 155 W C 1.538 177.775 176.519 -0.471 0.000 1.233 155 W CA 1.372 58.251 57.345 -0.775 0.000 1.267 155 W CB -0.909 28.055 29.460 -0.827 0.000 1.160 155 W HN 0.118 nan 8.180 nan 0.000 0.474 156 W N 0.730 121.999 121.300 -0.051 0.000 2.525 156 W HA -0.138 4.522 4.660 -0.000 0.000 0.259 156 W C 1.945 178.370 176.519 -0.156 0.000 1.253 156 W CA 1.022 58.315 57.345 -0.086 0.000 1.262 156 W CB -0.752 28.778 29.460 0.117 0.000 1.122 156 W HN -0.040 nan 8.180 nan 0.000 0.607 157 N N -0.542 118.178 118.700 0.034 0.000 2.422 157 N HA 0.061 4.801 4.740 -0.000 0.000 0.181 157 N C 0.670 176.115 175.510 -0.108 0.000 1.080 157 N CA 0.303 53.351 53.050 -0.003 0.000 0.893 157 N CB -0.054 38.452 38.487 0.031 0.000 0.973 157 N HN -0.064 nan 8.380 nan 0.000 0.456 158 M N 0.509 119.952 119.600 -0.263 0.000 2.240 158 M HA 0.031 4.511 4.480 -0.000 0.000 0.317 158 M C 0.732 176.886 176.300 -0.243 0.000 1.087 158 M CA -0.073 55.042 55.300 -0.307 0.000 1.176 158 M CB 0.480 32.754 32.600 -0.543 0.000 1.439 158 M HN 0.102 nan 8.290 nan 0.000 0.452 159 S N 1.281 116.873 115.700 -0.179 0.000 2.576 159 S HA 0.178 4.648 4.470 -0.000 0.000 0.276 159 S C -2.034 172.488 174.600 -0.130 0.000 1.339 159 S CA -1.228 56.902 58.200 -0.116 0.000 1.039 159 S CB 0.533 63.686 63.200 -0.079 0.000 0.902 159 S HN 0.437 nan 8.310 nan 0.000 0.516 160 P HA -0.174 nan 4.420 nan 0.000 0.218 160 P C 1.000 178.304 177.300 0.007 0.000 1.152 160 P CA 1.574 64.681 63.100 0.010 0.000 0.857 160 P CB 0.007 31.722 31.700 0.025 0.000 0.787 161 E N -0.521 119.662 120.200 -0.029 0.000 2.047 161 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 161 E C 1.994 178.549 176.600 -0.075 0.000 0.987 161 E CA 1.118 57.500 56.400 -0.029 0.000 0.799 161 E CB -0.661 29.023 29.700 -0.026 0.000 0.752 161 E HN 0.401 nan 8.360 nan 0.000 0.449 162 E N 0.337 120.459 120.200 -0.129 0.000 2.077 162 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 162 E C 2.135 178.573 176.600 -0.269 0.000 0.989 162 E CA 0.929 57.222 56.400 -0.178 0.000 0.800 162 E CB -0.033 29.541 29.700 -0.210 0.000 0.746 162 E HN 0.143 nan 8.360 nan 0.000 0.452 163 R N 0.242 120.511 120.500 -0.384 0.000 2.073 163 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 163 R C 2.557 178.583 176.300 -0.456 0.000 1.120 163 R CA 0.778 56.499 56.100 -0.632 0.000 0.967 163 R CB -0.444 29.393 30.300 -0.771 0.000 0.862 163 R HN 0.136 nan 8.270 nan 0.000 0.436 164 L N 2.054 123.154 121.223 -0.204 0.000 2.012 164 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 164 L C 2.307 179.128 176.870 -0.082 0.000 1.073 164 L CA 1.920 56.719 54.840 -0.068 0.000 0.748 164 L CB -0.482 41.679 42.059 0.171 0.000 0.891 164 L HN 0.016 nan 8.230 nan 0.000 0.431 165 K N -0.919 119.442 120.400 -0.065 0.000 2.103 165 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 165 K C 1.874 178.456 176.600 -0.030 0.000 1.048 165 K CA 1.609 57.875 56.287 -0.034 0.000 0.930 165 K CB -0.099 32.383 32.500 -0.030 0.000 0.716 165 K HN 0.391 nan 8.250 nan 0.000 0.444 166 E N 0.393 120.560 120.200 -0.055 0.000 2.106 166 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 166 E C 1.959 178.570 176.600 0.018 0.000 0.984 166 E CA 0.958 57.370 56.400 0.021 0.000 0.806 166 E CB -0.109 29.666 29.700 0.125 0.000 0.750 166 E HN 0.371 nan 8.360 nan 0.000 0.458 167 M N 0.427 119.970 119.600 -0.096 0.000 2.394 167 M HA -0.045 4.434 4.480 -0.000 0.000 0.264 167 M C 1.751 178.068 176.300 0.029 0.000 1.073 167 M CA 0.994 56.230 55.300 -0.107 0.000 1.111 167 M CB -0.731 31.645 32.600 -0.374 0.000 1.401 167 M HN 0.106 nan 8.290 nan 0.000 0.448 168 E N -0.227 119.986 120.200 0.022 0.000 2.150 168 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 168 E C 2.146 178.783 176.600 0.061 0.000 0.985 168 E CA 0.879 57.311 56.400 0.054 0.000 0.814 168 E CB 0.093 29.817 29.700 0.040 0.000 0.752 168 E HN 0.238 nan 8.360 nan 0.000 0.466 169 V N 0.585 120.532 119.914 0.054 0.000 2.358 169 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 169 V C 2.197 178.332 176.094 0.069 0.000 1.047 169 V CA 2.198 64.528 62.300 0.050 0.000 1.035 169 V CB -0.600 31.246 31.823 0.038 0.000 0.658 169 V HN 0.353 nan 8.190 nan 0.000 0.452 170 H N 0.721 119.785 119.070 -0.009 0.000 2.321 170 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 170 H C 2.245 177.582 175.328 0.015 0.000 1.102 170 H CA 2.491 58.535 56.048 -0.008 0.000 1.266 170 H CB -0.103 29.642 29.762 -0.028 0.000 1.363 170 H HN 0.403 nan 8.280 nan 0.000 0.492 171 T N -0.780 113.877 114.554 0.171 0.000 2.985 171 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 171 T C 1.848 176.588 174.700 0.066 0.000 1.076 171 T CA 1.225 63.405 62.100 0.134 0.000 1.135 171 T CB -0.213 68.748 68.868 0.155 0.000 0.890 171 T HN 0.485 nan 8.240 nan 0.000 0.480 172 T N 2.753 117.336 114.554 0.048 0.000 2.643 172 T HA -0.070 4.279 4.350 -0.000 0.000 0.264 172 T C -0.289 174.431 174.700 0.032 0.000 1.045 172 T CA 1.187 63.309 62.100 0.037 0.000 1.155 172 T CB -1.319 67.567 68.868 0.028 0.000 0.863 172 T HN 0.411 nan 8.240 nan 0.000 0.420 173 P HA 0.079 nan 4.420 nan 0.000 0.245 173 P C 1.271 178.636 177.300 0.108 0.000 1.206 173 P CA 0.932 64.060 63.100 0.046 0.000 0.781 173 P CB -0.284 31.431 31.700 0.025 0.000 0.994 174 T N -2.981 111.610 114.554 0.062 0.000 3.035 174 T HA 0.096 4.446 4.350 -0.000 0.000 0.259 174 T C 1.976 176.783 174.700 0.178 0.000 1.078 174 T CA 0.101 62.265 62.100 0.107 0.000 1.132 174 T CB -1.060 67.764 68.868 -0.072 0.000 0.900 174 T HN -0.033 nan 8.240 nan 0.000 0.480 175 L N 1.287 122.579 121.223 0.114 0.000 2.081 175 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 175 L C 3.219 180.139 176.870 0.082 0.000 1.080 175 L CA 1.415 56.316 54.840 0.101 0.000 0.754 175 L CB -0.720 41.382 42.059 0.071 0.000 0.893 175 L HN 0.393 nan 8.230 nan 0.000 0.433 176 A N -1.132 121.709 122.820 0.036 0.000 2.070 176 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 176 A C 1.823 179.304 177.584 -0.171 0.000 1.159 176 A CA 1.233 53.218 52.037 -0.087 0.000 0.656 176 A CB -0.732 18.166 19.000 -0.170 0.000 0.800 176 A HN 0.465 nan 8.150 nan 0.000 0.453 177 Y N -0.509 119.794 120.300 0.004 0.000 2.546 177 Y HA 0.152 4.702 4.550 -0.000 0.000 0.287 177 Y C 1.604 177.541 175.900 0.061 0.000 1.158 177 Y CA 0.301 58.410 58.100 0.016 0.000 1.307 177 Y CB -0.189 38.270 38.460 -0.003 0.000 1.036 177 Y HN 0.197 nan 8.280 nan 0.000 0.532 178 L N -0.147 121.179 121.223 0.172 0.000 2.622 178 L HA -0.095 4.245 4.340 -0.000 0.000 0.233 178 L C 1.955 178.901 176.870 0.126 0.000 1.156 178 L CA 0.411 55.361 54.840 0.185 0.000 0.866 178 L CB -0.359 41.796 42.059 0.159 0.000 0.980 178 L HN 0.255 nan 8.230 nan 0.000 0.448 179 V N -4.866 115.053 119.914 0.008 0.000 3.354 179 V HA 0.120 4.240 4.120 -0.000 0.000 0.258 179 V C 1.667 177.553 176.094 -0.347 0.000 1.159 179 V CA 0.980 63.194 62.300 -0.143 0.000 1.125 179 V CB -0.107 31.634 31.823 -0.136 0.000 0.774 179 V HN 0.331 nan 8.190 nan 0.000 0.464 180 N N -0.015 118.618 118.700 -0.112 0.000 2.516 180 N HA 0.265 5.004 4.740 -0.000 0.000 0.197 180 N C 0.167 175.816 175.510 0.232 0.000 1.064 180 N CA 0.738 53.764 53.050 -0.039 0.000 0.866 180 N CB 1.315 39.869 38.487 0.111 0.000 1.255 180 N HN 0.412 nan 8.380 nan 0.000 0.447 181 V N 1.120 121.251 119.914 0.361 0.000 2.735 181 V HA 0.422 4.541 4.120 -0.000 0.000 0.310 181 V C -0.343 176.032 176.094 0.470 0.000 1.061 181 V CA -0.860 61.702 62.300 0.437 0.000 0.913 181 V CB 2.517 34.584 31.823 0.406 0.000 1.005 181 V HN -0.092 nan 8.190 nan 0.000 0.428 182 K N 3.225 123.866 120.400 0.402 0.000 2.207 182 K HA 0.775 5.095 4.320 -0.000 0.000 0.255 182 K C -0.578 176.220 176.600 0.329 0.000 0.941 182 K CA -0.825 55.641 56.287 0.298 0.000 0.825 182 K CB 2.048 34.621 32.500 0.122 0.000 1.119 182 K HN 0.828 nan 8.250 nan 0.000 0.430 183 R N 1.147 121.795 120.500 0.248 0.000 2.621 183 R HA 0.483 4.823 4.340 -0.000 0.000 0.284 183 R C -1.389 174.923 176.300 0.020 0.000 0.998 183 R CA -1.109 55.060 56.100 0.115 0.000 0.895 183 R CB 1.746 32.216 30.300 0.283 0.000 1.195 183 R HN 0.344 nan 8.270 nan 0.000 0.450 184 K N 2.827 123.174 120.400 -0.088 0.000 2.427 184 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 184 K C -1.731 174.745 176.600 -0.207 0.000 0.931 184 K CA -1.029 55.186 56.287 -0.119 0.000 0.793 184 K CB 1.847 34.274 32.500 -0.123 0.000 1.211 184 K HN 0.560 nan 8.250 nan 0.000 0.426 185 L N 5.016 126.093 121.223 -0.244 0.000 2.298 185 L HA 0.468 4.807 4.340 -0.000 0.000 0.284 185 L C -1.781 174.969 176.870 -0.201 0.000 1.013 185 L CA -0.154 54.586 54.840 -0.166 0.000 0.824 185 L CB 0.523 42.525 42.059 -0.095 0.000 1.221 185 L HN 0.591 nan 8.230 nan 0.000 0.418 186 Y N 2.977 123.338 120.300 0.100 0.000 2.488 186 Y HA 0.595 5.145 4.550 -0.000 0.000 0.325 186 Y C -0.279 175.721 175.900 0.167 0.000 1.204 186 Y CA -0.447 57.770 58.100 0.194 0.000 1.229 186 Y CB 1.275 39.864 38.460 0.216 0.000 1.274 186 Y HN 0.543 nan 8.280 nan 0.000 0.493 187 H N -1.003 118.296 119.070 0.383 0.000 2.529 187 H HA 0.472 5.027 4.556 -0.000 0.000 0.348 187 H C -0.333 175.089 175.328 0.156 0.000 1.079 187 H CA -0.614 55.618 56.048 0.306 0.000 1.198 187 H CB 1.994 31.914 29.762 0.263 0.000 1.521 187 H HN 0.615 nan 8.280 nan 0.000 0.514 188 S N 0.384 116.147 115.700 0.103 0.000 2.684 188 S HA 0.031 4.501 4.470 -0.000 0.000 0.268 188 S C 0.041 174.625 174.600 -0.026 0.000 1.075 188 S CA -0.276 57.954 58.200 0.050 0.000 1.184 188 S CB 0.533 63.749 63.200 0.028 0.000 1.129 188 S HN 0.668 nan 8.310 nan 0.000 0.630 189 T N 2.648 117.132 114.554 -0.117 0.000 2.709 189 T HA 0.332 4.682 4.350 -0.000 0.000 0.269 189 T C 1.433 176.079 174.700 -0.089 0.000 1.008 189 T CA 1.196 63.205 62.100 -0.151 0.000 1.194 189 T CB -0.035 68.670 68.868 -0.273 0.000 0.986 189 T HN 0.642 nan 8.240 nan 0.000 0.508 190 G N 2.455 111.213 108.800 -0.070 0.000 2.253 190 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 190 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 190 G C 0.772 175.668 174.900 -0.006 0.000 0.998 190 G CA 0.358 45.433 45.100 -0.042 0.000 0.621 190 G HN 0.646 nan 8.290 nan 0.000 0.524 191 L N -0.774 120.458 121.223 0.015 0.000 2.316 191 L HA 0.446 4.786 4.340 -0.000 0.000 0.207 191 L C 1.006 177.895 176.870 0.031 0.000 1.070 191 L CA 0.866 55.733 54.840 0.045 0.000 0.820 191 L CB 0.138 42.257 42.059 0.100 0.000 0.992 191 L HN 0.219 nan 8.230 nan 0.000 0.466 192 D N -2.112 118.300 120.400 0.019 0.000 2.677 192 D HA 0.152 4.791 4.640 -0.000 0.000 0.298 192 D C -1.021 175.276 176.300 -0.005 0.000 1.250 192 D CA -0.568 53.438 54.000 0.010 0.000 0.888 192 D CB 1.357 42.172 40.800 0.024 0.000 1.397 192 D HN -0.169 nan 8.370 nan 0.000 0.461 193 D N 0.691 121.089 120.400 -0.004 0.000 2.885 193 D HA 0.186 4.826 4.640 -0.000 0.000 0.234 193 D C -0.385 175.914 176.300 -0.002 0.000 1.129 193 D CA 0.716 54.713 54.000 -0.004 0.000 0.991 193 D CB -0.084 40.715 40.800 -0.002 0.000 1.137 193 D HN 0.136 nan 8.370 nan 0.000 0.459 194 T N -1.031 113.514 114.554 -0.015 0.000 3.033 194 T HA 0.009 4.359 4.350 -0.000 0.000 0.362 194 T C -0.129 174.512 174.700 -0.098 0.000 1.723 194 T CA -0.646 61.442 62.100 -0.019 0.000 1.110 194 T CB 1.533 70.400 68.868 -0.002 0.000 1.515 194 T HN -0.217 nan 8.240 nan 0.000 0.484 195 D N 1.138 121.429 120.400 -0.182 0.000 2.194 195 D HA 0.221 4.861 4.640 -0.000 0.000 0.204 195 D C 0.067 175.735 176.300 -1.053 0.000 0.964 195 D CA 1.350 54.993 54.000 -0.596 0.000 0.846 195 D CB 0.160 40.618 40.800 -0.570 0.000 0.962 195 D HN 0.426 nan 8.370 nan 0.000 0.490 196 F N -0.544 119.460 119.950 0.089 0.000 2.619 196 F HA 0.438 4.965 4.527 -0.000 0.000 0.308 196 F C -0.462 175.344 175.800 0.011 0.000 1.097 196 F CA -0.987 57.026 58.000 0.022 0.000 0.953 196 F CB 1.457 40.445 39.000 -0.020 0.000 1.287 196 F HN -0.393 nan 8.300 nan 0.000 0.446 197 I N 1.934 122.627 120.570 0.205 0.000 2.362 197 I HA 0.478 4.647 4.170 -0.000 0.000 0.289 197 I C -0.248 175.917 176.117 0.080 0.000 0.994 197 I CA -0.462 60.857 61.300 0.032 0.000 1.158 197 I CB 1.943 39.861 38.000 -0.137 0.000 1.315 197 I HN 0.687 nan 8.210 nan 0.000 0.451 198 T N 2.624 117.172 114.554 -0.010 0.000 2.855 198 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 198 T C -0.996 173.587 174.700 -0.196 0.000 1.007 198 T CA -0.731 61.328 62.100 -0.068 0.000 1.009 198 T CB 1.660 70.561 68.868 0.055 0.000 0.983 198 T HN 0.426 nan 8.240 nan 0.000 0.455 199 Y N 2.258 122.209 120.300 -0.582 0.000 2.406 199 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 199 Y C -2.156 173.254 175.900 -0.816 0.000 0.975 199 Y CA -1.728 56.125 58.100 -0.412 0.000 1.056 199 Y CB 1.393 39.878 38.460 0.041 0.000 1.210 199 Y HN 0.732 nan 8.280 nan 0.000 0.448 200 F N 3.363 123.011 119.950 -0.503 0.000 2.565 200 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 200 F C -0.648 174.846 175.800 -0.510 0.000 1.091 200 F CA -0.941 56.856 58.000 -0.338 0.000 0.915 200 F CB 2.246 41.157 39.000 -0.149 0.000 1.208 200 F HN 0.391 nan 8.300 nan 0.000 0.453 201 E N 1.038 121.213 120.200 -0.042 0.000 2.210 201 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 201 E C -0.893 175.757 176.600 0.083 0.000 0.883 201 E CA -0.706 55.674 56.400 -0.033 0.000 0.761 201 E CB 2.648 32.362 29.700 0.023 0.000 1.156 201 E HN 0.584 nan 8.360 nan 0.000 0.412 202 T N 0.793 115.392 114.554 0.075 0.000 2.792 202 T HA 0.185 4.534 4.350 -0.000 0.000 0.303 202 T C -0.865 173.978 174.700 0.238 0.000 1.310 202 T CA -0.440 61.773 62.100 0.187 0.000 1.007 202 T CB 1.666 70.623 68.868 0.149 0.000 1.335 202 T HN 0.415 nan 8.240 nan 0.000 0.504 203 D N 0.169 120.728 120.400 0.264 0.000 2.449 203 D HA 0.233 4.872 4.640 -0.000 0.000 0.210 203 D C -0.405 176.049 176.300 0.257 0.000 1.094 203 D CA -0.014 54.157 54.000 0.284 0.000 0.846 203 D CB 0.487 41.403 40.800 0.193 0.000 1.003 203 D HN 0.370 nan 8.370 nan 0.000 0.504 204 D N 0.678 121.182 120.400 0.174 0.000 2.462 204 D HA 0.130 4.769 4.640 -0.000 0.000 0.249 204 D C 1.306 177.652 176.300 0.076 0.000 1.117 204 D CA -0.256 53.809 54.000 0.109 0.000 0.900 204 D CB 0.635 41.495 40.800 0.102 0.000 1.039 204 D HN 0.107 nan 8.370 nan 0.000 0.516 205 L N 1.406 122.608 121.223 -0.035 0.000 2.083 205 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 205 L C 2.168 179.045 176.870 0.013 0.000 1.083 205 L CA 1.083 55.875 54.840 -0.079 0.000 0.752 205 L CB -0.346 41.543 42.059 -0.284 0.000 0.899 205 L HN 0.315 nan 8.230 nan 0.000 0.433 206 T N -0.064 114.492 114.554 0.003 0.000 2.788 206 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 206 T C 2.056 176.784 174.700 0.045 0.000 1.044 206 T CA 1.274 63.381 62.100 0.012 0.000 1.139 206 T CB -0.257 68.616 68.868 0.009 0.000 0.867 206 T HN 0.459 nan 8.240 nan 0.000 0.454 207 A N 1.175 124.053 122.820 0.097 0.000 1.877 207 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 207 A C 2.013 179.647 177.584 0.083 0.000 1.186 207 A CA 1.372 53.520 52.037 0.185 0.000 0.620 207 A CB -1.064 18.086 19.000 0.251 0.000 0.822 207 A HN 0.445 nan 8.150 nan 0.000 0.443 208 F N 1.498 121.393 119.950 -0.091 0.000 2.126 208 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 208 F C 2.184 177.815 175.800 -0.281 0.000 1.096 208 F CA 1.845 59.710 58.000 -0.225 0.000 1.255 208 F CB -0.364 38.511 39.000 -0.209 0.000 0.997 208 F HN 0.435 nan 8.300 nan 0.000 0.479 209 N N 0.168 118.797 118.700 -0.118 0.000 2.069 209 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 209 N C 1.585 176.945 175.510 -0.250 0.000 1.031 209 N CA 1.660 54.599 53.050 -0.184 0.000 0.852 209 N CB -0.314 38.126 38.487 -0.079 0.000 1.018 209 N HN 0.293 nan 8.380 nan 0.000 0.423 210 N N 1.297 119.889 118.700 -0.181 0.000 2.120 210 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 210 N C 1.864 177.152 175.510 -0.369 0.000 1.024 210 N CA 0.482 53.444 53.050 -0.147 0.000 0.852 210 N CB -0.649 37.864 38.487 0.044 0.000 1.003 210 N HN 0.287 nan 8.380 nan 0.000 0.424 211 L N 1.211 121.953 121.223 -0.802 0.000 1.971 211 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 211 L C 2.101 178.528 176.870 -0.739 0.000 1.072 211 L CA 1.741 55.864 54.840 -1.194 0.000 0.758 211 L CB -0.732 40.499 42.059 -1.380 0.000 0.889 211 L HN 0.077 nan 8.230 nan 0.000 0.433 212 M N -1.105 118.051 119.600 -0.740 0.000 2.149 212 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 212 M C 2.401 178.588 176.300 -0.187 0.000 1.064 212 M CA 1.702 56.707 55.300 -0.491 0.000 1.102 212 M CB -1.044 31.205 32.600 -0.586 0.000 1.369 212 M HN 0.370 nan 8.290 nan 0.000 0.408 213 L N -0.869 120.239 121.223 -0.192 0.000 2.046 213 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 213 L C 2.567 179.391 176.870 -0.077 0.000 1.077 213 L CA 0.887 55.676 54.840 -0.084 0.000 0.747 213 L CB -0.634 41.376 42.059 -0.083 0.000 0.896 213 L HN 0.242 nan 8.230 nan 0.000 0.432 214 S N -0.038 115.584 115.700 -0.129 0.000 2.372 214 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 214 S C 1.833 176.376 174.600 -0.095 0.000 1.044 214 S CA 1.412 59.550 58.200 -0.103 0.000 1.050 214 S CB -0.296 62.825 63.200 -0.131 0.000 0.901 214 S HN 0.181 nan 8.310 nan 0.000 0.447 215 L N 1.139 122.295 121.223 -0.111 0.000 2.156 215 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 215 L C 2.430 179.294 176.870 -0.010 0.000 1.095 215 L CA 1.272 56.078 54.840 -0.056 0.000 0.770 215 L CB -1.413 40.632 42.059 -0.023 0.000 0.914 215 L HN 0.303 nan 8.230 nan 0.000 0.439 216 A N -1.532 121.310 122.820 0.037 0.000 2.067 216 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 216 A C 2.028 179.547 177.584 -0.107 0.000 1.158 216 A CA 0.970 52.966 52.037 -0.068 0.000 0.661 216 A CB -0.330 18.724 19.000 0.091 0.000 0.801 216 A HN 0.547 nan 8.150 nan 0.000 0.452 217 Q N -0.366 119.392 119.800 -0.071 0.000 2.360 217 Q HA 0.171 4.511 4.340 -0.000 0.000 0.202 217 Q C 0.231 176.188 176.000 -0.071 0.000 0.915 217 Q CA 0.249 56.011 55.803 -0.068 0.000 0.943 217 Q CB 0.326 29.035 28.738 -0.048 0.000 1.064 217 Q HN 0.641 nan 8.270 nan 0.000 0.511 218 V N -2.982 116.884 119.914 -0.079 0.000 2.881 218 V HA 0.307 4.427 4.120 -0.000 0.000 0.316 218 V C 0.946 176.989 176.094 -0.084 0.000 1.070 218 V CA -0.947 61.316 62.300 -0.061 0.000 0.976 218 V CB 1.919 33.722 31.823 -0.033 0.000 1.038 218 V HN -0.053 nan 8.190 nan 0.000 0.446 219 K N 0.640 121.013 120.400 -0.046 0.000 2.113 219 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 219 K C 1.938 178.527 176.600 -0.019 0.000 1.047 219 K CA 2.315 58.578 56.287 -0.042 0.000 0.928 219 K CB -0.172 32.360 32.500 0.054 0.000 0.716 219 K HN 0.971 nan 8.250 nan 0.000 0.446 220 E N 0.693 120.922 120.200 0.049 0.000 2.147 220 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 220 E C 1.743 178.117 176.600 -0.377 0.000 1.005 220 E CA 1.533 57.930 56.400 -0.006 0.000 0.810 220 E CB -0.252 29.374 29.700 -0.123 0.000 0.736 220 E HN 0.462 nan 8.360 nan 0.000 0.460 221 N N 0.176 118.628 118.700 -0.414 0.000 2.364 221 N HA -0.159 4.580 4.740 -0.000 0.000 0.183 221 N C 1.496 176.674 175.510 -0.553 0.000 1.022 221 N CA 0.667 53.383 53.050 -0.556 0.000 0.883 221 N CB 0.038 38.259 38.487 -0.444 0.000 0.965 221 N HN 0.116 nan 8.380 nan 0.000 0.438 222 K N -0.586 119.471 120.400 -0.571 0.000 2.442 222 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 222 K C 0.489 176.629 176.600 -0.768 0.000 1.044 222 K CA 0.830 56.708 56.287 -0.682 0.000 0.948 222 K CB 0.064 32.042 32.500 -0.871 0.000 0.762 222 K HN 0.261 nan 8.250 nan 0.000 0.472 223 F N -0.826 118.909 119.950 -0.358 0.000 2.678 223 F HA 0.107 4.634 4.527 -0.000 0.000 0.305 223 F C 0.476 176.104 175.800 -0.286 0.000 1.090 223 F CA -0.572 57.261 58.000 -0.278 0.000 1.272 223 F CB 0.350 39.194 39.000 -0.260 0.000 1.060 223 F HN -0.057 nan 8.300 nan 0.000 0.576 224 H N 1.062 120.052 119.070 -0.134 0.000 2.767 224 H HA 0.184 4.740 4.556 -0.000 0.000 0.316 224 H C 1.203 176.509 175.328 -0.036 0.000 1.059 224 H CA 0.098 56.068 56.048 -0.131 0.000 1.461 224 H CB 1.820 31.384 29.762 -0.329 0.000 1.475 224 H HN 0.095 nan 8.280 nan 0.000 0.531 225 V N 1.251 121.266 119.914 0.169 0.000 3.621 225 V HA 0.311 4.431 4.120 -0.000 0.000 0.263 225 V C 0.891 177.063 176.094 0.131 0.000 1.272 225 V CA 0.289 62.665 62.300 0.127 0.000 1.080 225 V CB 0.375 32.269 31.823 0.118 0.000 0.816 225 V HN 0.446 nan 8.190 nan 0.000 0.451 226 R N -0.707 119.891 120.500 0.163 0.000 2.574 226 R HA 0.428 4.768 4.340 -0.000 0.000 0.288 226 R C -2.266 174.162 176.300 0.214 0.000 1.004 226 R CA -0.540 55.651 56.100 0.151 0.000 0.895 226 R CB 2.145 32.510 30.300 0.109 0.000 1.191 226 R HN 0.360 nan 8.270 nan 0.000 0.444 227 W N 5.038 126.289 121.300 -0.082 0.000 0.969 227 W HA 0.383 5.043 4.660 -0.000 0.000 0.317 227 W C -0.465 175.986 176.519 -0.113 0.000 0.875 227 W CA 0.607 57.846 57.345 -0.177 0.000 1.411 227 W CB 0.513 29.797 29.460 -0.295 0.000 1.457 227 W HN 0.992 nan 8.180 nan 0.000 0.491 228 G N 0.415 109.165 108.800 -0.084 0.000 2.295 228 G HA2 0.188 4.148 3.960 -0.000 0.000 0.195 228 G HA3 0.188 4.148 3.960 -0.000 0.000 0.195 228 G C 0.172 175.040 174.900 -0.053 0.000 1.269 228 G CA -0.127 44.899 45.100 -0.124 0.000 1.170 228 G HN 0.799 nan 8.290 nan 0.000 0.511 229 S N 0.684 116.356 115.700 -0.047 0.000 3.527 229 S HA -0.089 4.381 4.470 -0.000 0.000 0.409 229 S C -2.070 172.511 174.600 -0.031 0.000 0.900 229 S CA 1.290 59.476 58.200 -0.024 0.000 1.320 229 S CB -1.383 61.820 63.200 0.005 0.000 0.915 229 S HN 0.964 nan 8.310 nan 0.000 0.575 230 P HA 0.476 nan 4.420 nan 0.000 0.296 230 P C -0.353 176.879 177.300 -0.113 0.000 1.301 230 P CA -0.472 62.584 63.100 -0.074 0.000 0.862 230 P CB 0.900 32.553 31.700 -0.079 0.000 1.046 231 T N 1.859 116.344 114.554 -0.116 0.000 2.814 231 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 231 T C 0.063 174.679 174.700 -0.139 0.000 0.956 231 T CA 0.269 62.284 62.100 -0.143 0.000 1.123 231 T CB -0.337 68.441 68.868 -0.150 0.000 0.902 231 T HN 0.298 nan 8.240 nan 0.000 0.528 232 T N 4.817 119.267 114.554 -0.174 0.000 2.912 232 T HA 0.441 4.791 4.350 -0.000 0.000 0.326 232 T C -0.742 173.877 174.700 -0.136 0.000 1.080 232 T CA -0.686 61.299 62.100 -0.193 0.000 1.000 232 T CB 0.474 69.117 68.868 -0.375 0.000 1.008 232 T HN 0.348 nan 8.240 nan 0.000 0.473 233 L N 3.360 124.545 121.223 -0.063 0.000 2.319 233 L HA 0.907 5.247 4.340 -0.000 0.000 0.281 233 L C -0.046 176.873 176.870 0.083 0.000 1.005 233 L CA -0.043 54.782 54.840 -0.025 0.000 0.828 233 L CB 0.773 42.783 42.059 -0.081 0.000 1.227 233 L HN 0.669 nan 8.230 nan 0.000 0.415 234 G N 2.039 110.944 108.800 0.175 0.000 3.135 234 G HA2 0.591 4.551 3.960 -0.000 0.000 0.278 234 G HA3 0.591 4.551 3.960 -0.000 0.000 0.278 234 G C -1.309 173.740 174.900 0.248 0.000 1.302 234 G CA -0.465 44.780 45.100 0.243 0.000 0.880 234 G HN 0.541 nan 8.290 nan 0.000 0.574 235 T N 0.153 114.840 114.554 0.222 0.000 2.861 235 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 235 T C -0.458 174.272 174.700 0.050 0.000 1.003 235 T CA -0.323 61.835 62.100 0.097 0.000 0.977 235 T CB 0.863 69.803 68.868 0.121 0.000 0.996 235 T HN 0.324 nan 8.240 nan 0.000 0.448 236 I N 6.008 126.481 120.570 -0.161 0.000 2.396 236 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 236 I C 0.445 176.226 176.117 -0.561 0.000 1.056 236 I CA -0.212 60.977 61.300 -0.186 0.000 1.365 236 I CB 0.284 38.222 38.000 -0.105 0.000 1.407 236 I HN 0.563 nan 8.210 nan 0.000 0.509 237 H N 2.881 121.847 119.070 -0.174 0.000 2.966 237 H HA 0.268 4.824 4.556 -0.000 0.000 0.330 237 H C -0.529 174.672 175.328 -0.211 0.000 1.292 237 H CA -0.895 55.054 56.048 -0.165 0.000 1.127 237 H CB 1.863 31.541 29.762 -0.141 0.000 1.863 237 H HN 0.519 nan 8.280 nan 0.000 0.543 238 S N 1.561 117.258 115.700 -0.005 0.000 2.562 238 S HA 0.045 4.515 4.470 -0.000 0.000 0.281 238 S C -1.722 172.816 174.600 -0.104 0.000 1.333 238 S CA -0.912 57.245 58.200 -0.072 0.000 1.052 238 S CB 1.295 64.469 63.200 -0.044 0.000 0.884 238 S HN 0.367 nan 8.310 nan 0.000 0.506 239 P HA -0.247 nan 4.420 nan 0.000 0.216 239 P C 1.443 178.668 177.300 -0.126 0.000 1.157 239 P CA 2.050 65.057 63.100 -0.156 0.000 0.880 239 P CB -0.160 31.488 31.700 -0.086 0.000 0.791 240 E N -0.008 120.147 120.200 -0.076 0.000 2.070 240 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 240 E C 1.591 178.137 176.600 -0.090 0.000 1.004 240 E CA 1.494 57.856 56.400 -0.063 0.000 0.805 240 E CB -1.162 28.517 29.700 -0.035 0.000 0.744 240 E HN 0.140 nan 8.360 nan 0.000 0.451 241 D N 0.878 121.221 120.400 -0.096 0.000 2.104 241 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 241 D C 2.192 178.361 176.300 -0.219 0.000 0.994 241 D CA 1.422 55.341 54.000 -0.135 0.000 0.830 241 D CB -0.361 40.376 40.800 -0.104 0.000 0.959 241 D HN 0.121 nan 8.370 nan 0.000 0.452 242 V N 1.575 121.354 119.914 -0.225 0.000 2.231 242 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 242 V C 2.457 178.407 176.094 -0.240 0.000 1.054 242 V CA 1.276 63.423 62.300 -0.254 0.000 1.015 242 V CB -0.426 31.237 31.823 -0.266 0.000 0.638 242 V HN 0.208 nan 8.190 nan 0.000 0.444 243 I N -0.362 120.068 120.570 -0.233 0.000 2.286 243 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 243 I C 2.440 178.498 176.117 -0.098 0.000 1.115 243 I CA 1.594 62.770 61.300 -0.208 0.000 1.392 243 I CB -1.284 36.614 38.000 -0.169 0.000 1.065 243 I HN 0.384 nan 8.210 nan 0.000 0.418 244 K N 0.869 121.218 120.400 -0.085 0.000 2.113 244 K HA -0.161 4.158 4.320 -0.000 0.000 0.208 244 K C 2.100 178.676 176.600 -0.039 0.000 1.047 244 K CA 1.709 57.968 56.287 -0.047 0.000 0.928 244 K CB -0.074 32.390 32.500 -0.061 0.000 0.716 244 K HN 0.339 nan 8.250 nan 0.000 0.446 245 A N 0.549 123.316 122.820 -0.087 0.000 2.072 245 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 245 A C 1.882 179.461 177.584 -0.009 0.000 1.156 245 A CA 0.617 52.612 52.037 -0.070 0.000 0.701 245 A CB -0.205 18.709 19.000 -0.143 0.000 0.816 245 A HN 0.151 nan 8.150 nan 0.000 0.458 246 L N -0.921 120.292 121.223 -0.015 0.000 2.291 246 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 246 L C 2.945 179.990 176.870 0.292 0.000 1.120 246 L CA 0.657 55.529 54.840 0.052 0.000 0.799 246 L CB -0.542 41.431 42.059 -0.142 0.000 0.925 246 L HN 0.420 nan 8.230 nan 0.000 0.446 247 A N 0.711 123.679 122.820 0.248 0.000 1.835 247 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 247 A C 1.043 178.728 177.584 0.169 0.000 1.199 247 A CA 1.707 53.926 52.037 0.303 0.000 0.615 247 A CB -0.604 18.481 19.000 0.142 0.000 0.838 247 A HN 0.511 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.455 120.400 0.091 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.023 54.000 0.039 0.000 0.868 248 D CB 0.000 40.808 40.800 0.013 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683