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 1ek8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISDIRKDAE VRMDKCVEAF KTQISKIRTG RASPSLLDGI VVEYYGTPTP DATA SEQUENCE LRQLASVTVE DSRTLKINVF DRSMSPAVEK AIMASDLGLN PNSAGSDIRV DATA SEQUENCE PLPPLTEERR KDLTKIVRGE AEQARVAVRN VRRDANDKVK ALLKDKEISE DATA SEQUENCE DDDRRSQDDV QKLTDAAIKK IEAALADKEA ELMQF 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N 0.127 120.697 120.570 -0.000 0.000 2.676 2 I HA -0.154 4.026 4.170 0.016 0.000 0.259 2 I C 1.820 177.937 176.117 -0.000 0.000 1.194 2 I CA 1.014 62.313 61.300 -0.000 0.000 1.473 2 I CB -0.148 37.852 38.000 -0.000 0.000 1.096 2 I HN 0.612 nan 8.210 nan 0.000 0.443 3 S N 0.748 116.448 115.700 0.000 0.000 2.368 3 S HA -0.154 4.326 4.470 0.016 0.000 0.224 3 S C 1.427 176.027 174.600 0.001 0.000 1.029 3 S CA 1.352 59.553 58.200 0.000 0.000 0.988 3 S CB -0.231 62.969 63.200 0.000 0.000 0.838 3 S HN 0.460 nan 8.310 nan 0.000 0.462 4 D N 1.803 122.203 120.400 0.001 0.000 2.087 4 D HA 0.033 4.682 4.640 0.016 0.000 0.201 4 D C 1.969 178.270 176.300 0.001 0.000 0.980 4 D CA 0.669 54.670 54.000 0.001 0.000 0.849 4 D CB -0.813 39.988 40.800 0.001 0.000 1.001 4 D HN 0.253 nan 8.370 nan 0.000 0.452 5 I N 1.269 121.839 120.570 0.000 0.000 2.181 5 I HA -0.438 3.742 4.170 0.016 0.000 0.240 5 I C 2.580 178.697 176.117 -0.000 0.000 1.006 5 I CA 2.301 63.601 61.300 0.000 0.000 1.284 5 I CB -0.488 37.512 38.000 -0.000 0.000 0.990 5 I HN 0.137 nan 8.210 nan 0.000 0.408 6 R N 0.857 121.357 120.500 -0.000 0.000 2.090 6 R HA -0.092 4.258 4.340 0.016 0.000 0.228 6 R C 2.037 178.337 176.300 0.000 0.000 1.110 6 R CA 0.914 57.014 56.100 -0.000 0.000 0.973 6 R CB -0.388 29.912 30.300 -0.000 0.000 0.869 6 R HN 0.212 nan 8.270 nan 0.000 0.440 7 K N 0.895 121.296 120.400 0.001 0.000 2.288 7 K HA -0.084 4.246 4.320 0.016 0.000 0.201 7 K C 1.395 177.997 176.600 0.002 0.000 1.048 7 K CA 1.077 57.365 56.287 0.002 0.000 0.956 7 K CB -0.241 32.260 32.500 0.002 0.000 0.746 7 K HN 0.353 nan 8.250 nan 0.000 0.461 8 D N 0.851 121.252 120.400 0.002 0.000 2.162 8 D HA -0.032 4.618 4.640 0.016 0.000 0.203 8 D C 1.620 177.921 176.300 0.002 0.000 0.967 8 D CA 0.900 54.901 54.000 0.002 0.000 0.840 8 D CB 0.383 41.184 40.800 0.001 0.000 0.972 8 D HN 0.070 nan 8.370 nan 0.000 0.482 9 A N 1.342 124.162 122.820 0.001 0.000 1.898 9 A HA -0.178 4.152 4.320 0.016 0.000 0.216 9 A C 2.028 179.613 177.584 0.001 0.000 1.181 9 A CA 1.781 53.818 52.037 0.000 0.000 0.620 9 A CB -0.637 18.362 19.000 -0.001 0.000 0.819 9 A HN 0.501 nan 8.150 nan 0.000 0.442 10 E N -0.404 119.797 120.200 0.001 0.000 2.274 10 E HA -0.047 4.312 4.350 0.016 0.000 0.194 10 E C 1.462 178.065 176.600 0.005 0.000 0.996 10 E CA 1.156 57.558 56.400 0.003 0.000 0.840 10 E CB -0.338 29.363 29.700 0.003 0.000 0.772 10 E HN 0.263 nan 8.360 nan 0.000 0.491 11 V N 1.172 121.089 119.914 0.005 0.000 2.548 11 V HA -0.134 3.996 4.120 0.016 0.000 0.249 11 V C 2.391 178.489 176.094 0.007 0.000 1.055 11 V CA 1.713 64.017 62.300 0.006 0.000 1.065 11 V CB -0.474 31.352 31.823 0.005 0.000 0.681 11 V HN 0.230 nan 8.190 nan 0.000 0.462 12 R N -0.468 120.036 120.500 0.006 0.000 2.062 12 R HA -0.055 4.295 4.340 0.016 0.000 0.231 12 R C 2.361 178.665 176.300 0.007 0.000 1.136 12 R CA 1.598 57.701 56.100 0.006 0.000 0.948 12 R CB -0.343 29.959 30.300 0.003 0.000 0.845 12 R HN 0.398 nan 8.270 nan 0.000 0.430 13 M N 0.458 120.060 119.600 0.004 0.000 2.213 13 M HA -0.173 4.317 4.480 0.016 0.000 0.263 13 M C 1.339 177.646 176.300 0.011 0.000 1.062 13 M CA 1.318 56.620 55.300 0.003 0.000 1.105 13 M CB -0.212 32.387 32.600 -0.001 0.000 1.385 13 M HN 0.039 nan 8.290 nan 0.000 0.417 14 D N 0.490 120.898 120.400 0.014 0.000 2.117 14 D HA -0.137 4.513 4.640 0.016 0.000 0.198 14 D C 1.877 178.193 176.300 0.027 0.000 0.982 14 D CA 1.213 55.225 54.000 0.020 0.000 0.828 14 D CB -0.101 40.709 40.800 0.016 0.000 0.967 14 D HN 0.093 nan 8.370 nan 0.000 0.464 15 K N 0.423 120.837 120.400 0.023 0.000 2.063 15 K HA -0.105 4.224 4.320 0.016 0.000 0.208 15 K C 2.072 178.695 176.600 0.038 0.000 1.048 15 K CA 1.182 57.485 56.287 0.026 0.000 0.928 15 K CB -0.655 31.857 32.500 0.019 0.000 0.713 15 K HN 0.156 nan 8.250 nan 0.000 0.442 16 C N -0.650 118.671 119.300 0.035 0.000 2.413 16 C HA -0.090 4.380 4.460 0.016 0.000 0.277 16 C C 2.552 177.592 174.990 0.083 0.000 1.228 16 C CA 0.919 59.964 59.018 0.044 0.000 1.731 16 C CB -0.877 26.872 27.740 0.016 0.000 2.042 16 C HN 0.317 nan 8.230 nan 0.000 0.468 17 V N 1.080 121.038 119.914 0.074 0.000 2.332 17 V HA -0.242 3.888 4.120 0.016 0.000 0.248 17 V C 2.378 178.571 176.094 0.166 0.000 1.055 17 V CA 2.092 64.469 62.300 0.129 0.000 1.038 17 V CB -0.858 31.016 31.823 0.085 0.000 0.651 17 V HN 0.619 nan 8.190 nan 0.000 0.450 18 E N 0.374 120.631 120.200 0.096 0.000 2.106 18 E HA -0.164 4.196 4.350 0.016 0.000 0.192 18 E C 2.344 178.983 176.600 0.065 0.000 0.984 18 E CA 1.218 57.659 56.400 0.068 0.000 0.806 18 E CB -0.310 29.414 29.700 0.040 0.000 0.750 18 E HN 0.614 nan 8.360 nan 0.000 0.458 19 A N 1.187 124.056 122.820 0.081 0.000 1.933 19 A HA -0.182 4.147 4.320 0.016 0.000 0.218 19 A C 1.957 179.602 177.584 0.103 0.000 1.175 19 A CA 1.027 53.108 52.037 0.072 0.000 0.628 19 A CB -0.645 18.398 19.000 0.072 0.000 0.814 19 A HN 0.329 nan 8.150 nan 0.000 0.444 20 F N 0.836 120.786 119.950 0.000 0.000 2.113 20 F HA -0.103 4.434 4.527 0.017 0.000 0.297 20 F C 2.062 177.862 175.800 0.000 0.000 1.103 20 F CA 2.023 60.023 58.000 0.000 0.000 1.248 20 F CB -0.257 38.743 39.000 0.000 0.000 0.999 20 F HN 0.112 nan 8.300 nan 0.000 0.475 21 K N -0.420 119.926 120.400 -0.091 0.000 2.097 21 K HA -0.162 4.168 4.320 0.016 0.000 0.206 21 K C 2.110 178.603 176.600 -0.179 0.000 1.049 21 K CA 1.988 58.156 56.287 -0.198 0.000 0.933 21 K CB -0.562 31.917 32.500 -0.034 0.000 0.717 21 K HN 0.512 nan 8.250 nan 0.000 0.442 22 T N -1.561 112.934 114.554 -0.098 0.000 2.896 22 T HA -0.136 4.224 4.350 0.016 0.000 0.263 22 T C 2.003 176.645 174.700 -0.098 0.000 1.050 22 T CA 0.667 62.720 62.100 -0.078 0.000 1.140 22 T CB -0.023 68.825 68.868 -0.034 0.000 0.877 22 T HN 0.171 nan 8.240 nan 0.000 0.457 23 Q N 0.267 120.004 119.800 -0.104 0.000 2.124 23 Q HA -0.019 4.330 4.340 0.016 0.000 0.202 23 Q C 2.215 178.129 176.000 -0.143 0.000 0.977 23 Q CA 1.436 57.185 55.803 -0.090 0.000 0.850 23 Q CB -0.251 28.465 28.738 -0.038 0.000 0.901 23 Q HN 0.715 nan 8.270 nan 0.000 0.429 24 I N 0.063 120.468 120.570 -0.275 0.000 2.500 24 I HA -0.178 4.002 4.170 0.016 0.000 0.252 24 I C 2.043 178.052 176.117 -0.180 0.000 1.142 24 I CA 1.154 62.282 61.300 -0.287 0.000 1.451 24 I CB -0.089 37.574 38.000 -0.561 0.000 1.093 24 I HN 0.256 nan 8.210 nan 0.000 0.430 25 S N 0.479 116.084 115.700 -0.158 0.000 2.469 25 S HA -0.175 4.305 4.470 0.016 0.000 0.238 25 S C 1.810 176.367 174.600 -0.071 0.000 0.998 25 S CA 0.774 58.913 58.200 -0.101 0.000 0.957 25 S CB -0.482 62.668 63.200 -0.082 0.000 0.764 25 S HN 0.484 nan 8.310 nan 0.000 0.514 26 K N 0.166 120.524 120.400 -0.070 0.000 2.148 26 K HA 0.088 4.417 4.320 0.016 0.000 0.204 26 K C -0.099 176.476 176.600 -0.041 0.000 1.050 26 K CA 0.466 56.724 56.287 -0.048 0.000 0.942 26 K CB -0.415 32.060 32.500 -0.042 0.000 0.724 26 K HN 0.365 nan 8.250 nan 0.000 0.446 27 I N 2.562 123.102 120.570 -0.050 0.000 2.662 27 I HA -0.063 4.117 4.170 0.016 0.000 0.285 27 I C 0.340 176.438 176.117 -0.032 0.000 1.161 27 I CA 0.651 61.928 61.300 -0.038 0.000 1.415 27 I CB 0.225 38.200 38.000 -0.042 0.000 1.385 27 I HN -0.039 nan 8.210 nan 0.000 0.552 28 R N 4.049 124.535 120.500 -0.023 0.000 2.357 28 R HA 0.341 4.690 4.340 0.016 0.000 0.296 28 R C 0.925 177.215 176.300 -0.016 0.000 1.052 28 R CA -0.009 56.079 56.100 -0.019 0.000 0.988 28 R CB 0.717 31.007 30.300 -0.015 0.000 1.025 28 R HN 0.751 nan 8.270 nan 0.000 0.469 29 T N -1.964 112.581 114.554 -0.015 0.000 3.010 29 T HA 0.239 4.599 4.350 0.016 0.000 0.257 29 T C 0.745 175.439 174.700 -0.009 0.000 1.020 29 T CA -0.170 61.923 62.100 -0.011 0.000 0.938 29 T CB 0.773 69.634 68.868 -0.012 0.000 1.049 29 T HN 0.608 nan 8.240 nan 0.000 0.522 30 G N 0.123 108.917 108.800 -0.010 0.000 2.733 30 G HA2 0.529 4.498 3.960 0.016 0.000 0.288 30 G HA3 0.529 4.498 3.960 0.016 0.000 0.288 30 G C 0.070 174.965 174.900 -0.009 0.000 1.373 30 G CA -1.045 44.050 45.100 -0.008 0.000 0.895 30 G HN 0.048 nan 8.290 nan 0.000 0.479 31 R N -0.146 120.349 120.500 -0.008 0.000 2.193 31 R HA 0.196 4.546 4.340 0.016 0.000 0.213 31 R C 1.500 177.794 176.300 -0.009 0.000 1.055 31 R CA 0.584 56.679 56.100 -0.008 0.000 0.995 31 R CB -0.029 30.267 30.300 -0.008 0.000 0.893 31 R HN 0.545 nan 8.270 nan 0.000 0.459 32 A N 1.876 124.690 122.820 -0.010 0.000 2.573 32 A HA 0.106 4.436 4.320 0.016 0.000 0.250 32 A C 0.194 177.772 177.584 -0.010 0.000 1.049 32 A CA 0.765 52.796 52.037 -0.010 0.000 0.767 32 A CB 0.106 19.100 19.000 -0.010 0.000 0.965 32 A HN 0.218 nan 8.150 nan 0.000 0.514 33 S N 3.331 119.025 115.700 -0.011 0.000 2.543 33 S HA 0.649 5.129 4.470 0.016 0.000 0.274 33 S C -2.222 172.372 174.600 -0.010 0.000 1.149 33 S CA -0.460 57.734 58.200 -0.010 0.000 0.866 33 S CB 1.710 64.905 63.200 -0.009 0.000 1.111 33 S HN 0.399 nan 8.310 nan 0.000 0.457 34 P HA -0.034 nan 4.420 nan 0.000 0.222 34 P C 0.974 178.269 177.300 -0.009 0.000 1.147 34 P CA 1.214 64.309 63.100 -0.008 0.000 0.790 34 P CB -0.087 31.612 31.700 -0.003 0.000 0.780 35 S N -1.795 113.900 115.700 -0.007 0.000 2.557 35 S HA 0.075 4.554 4.470 0.016 0.000 0.223 35 S C 1.695 176.289 174.600 -0.010 0.000 0.969 35 S CA -0.404 57.792 58.200 -0.007 0.000 0.927 35 S CB -1.000 62.197 63.200 -0.004 0.000 0.806 35 S HN -0.093 nan 8.310 nan 0.000 0.489 36 L N 1.383 122.599 121.223 -0.012 0.000 2.043 36 L HA 0.096 4.445 4.340 0.016 0.000 0.212 36 L C 1.615 178.477 176.870 -0.013 0.000 1.075 36 L CA 1.893 56.725 54.840 -0.012 0.000 0.752 36 L CB -0.379 41.672 42.059 -0.013 0.000 0.891 36 L HN 0.484 nan 8.230 nan 0.000 0.432 37 L N -1.318 119.895 121.223 -0.018 0.000 2.700 37 L HA 0.114 4.464 4.340 0.016 0.000 0.234 37 L C 1.330 178.188 176.870 -0.021 0.000 1.156 37 L CA -0.325 54.503 54.840 -0.020 0.000 0.946 37 L CB -0.383 41.660 42.059 -0.027 0.000 1.216 37 L HN 0.087 nan 8.230 nan 0.000 0.493 38 D N 1.388 121.778 120.400 -0.017 0.000 2.158 38 D HA -0.172 4.478 4.640 0.016 0.000 0.197 38 D C 2.154 178.447 176.300 -0.013 0.000 0.995 38 D CA 1.627 55.618 54.000 -0.015 0.000 0.846 38 D CB -0.031 40.764 40.800 -0.008 0.000 0.941 38 D HN 0.355 nan 8.370 nan 0.000 0.456 39 G N 0.025 108.820 108.800 -0.010 0.000 2.572 39 G HA2 -0.038 3.932 3.960 0.016 0.000 0.216 39 G HA3 -0.038 3.932 3.960 0.016 0.000 0.216 39 G C 0.780 175.676 174.900 -0.007 0.000 1.133 39 G CA -0.287 44.809 45.100 -0.007 0.000 0.791 39 G HN 0.239 nan 8.290 nan 0.000 0.538 40 I N 2.108 122.671 120.570 -0.010 0.000 2.741 40 I HA 0.006 4.186 4.170 0.016 0.000 0.288 40 I C 0.712 176.825 176.117 -0.006 0.000 1.192 40 I CA -0.209 61.086 61.300 -0.009 0.000 1.426 40 I CB 0.823 38.815 38.000 -0.015 0.000 1.367 40 I HN -0.069 nan 8.210 nan 0.000 0.563 41 V N 6.268 126.183 119.914 0.001 0.000 2.461 41 V HA 0.474 4.603 4.120 0.016 0.000 0.275 41 V C -0.084 176.019 176.094 0.015 0.000 1.047 41 V CA -0.433 61.873 62.300 0.010 0.000 0.955 41 V CB 1.312 33.145 31.823 0.016 0.000 0.988 41 V HN 0.407 nan 8.190 nan 0.000 0.471 42 V N 4.026 123.955 119.914 0.025 0.000 2.628 42 V HA 0.459 4.589 4.120 0.016 0.000 0.306 42 V C 0.071 176.216 176.094 0.085 0.000 1.045 42 V CA -0.655 61.670 62.300 0.041 0.000 0.905 42 V CB 1.808 33.649 31.823 0.030 0.000 0.997 42 V HN 0.921 nan 8.190 nan 0.000 0.436 43 E N 3.117 123.365 120.200 0.079 0.000 2.104 43 E HA 0.121 4.481 4.350 0.016 0.000 0.278 43 E C -1.362 175.338 176.600 0.167 0.000 1.127 43 E CA 0.082 56.538 56.400 0.093 0.000 0.897 43 E CB 0.619 30.343 29.700 0.039 0.000 1.043 43 E HN 0.569 nan 8.360 nan 0.000 0.410 44 Y N 4.127 124.467 120.300 0.066 0.000 2.464 44 Y HA 0.108 4.673 4.550 0.025 0.000 0.326 44 Y C -0.728 175.336 175.900 0.274 0.000 0.969 44 Y CA -1.238 56.959 58.100 0.161 0.000 1.270 44 Y CB 0.051 38.621 38.460 0.183 0.000 1.103 44 Y HN 0.396 nan 8.280 nan 0.000 0.491 45 Y N 4.275 124.451 120.300 -0.205 0.000 2.981 45 Y HA -0.227 4.319 4.550 -0.006 0.000 0.204 45 Y C 1.483 177.331 175.900 -0.087 0.000 1.265 45 Y CA 1.321 59.300 58.100 -0.201 0.000 0.941 45 Y CB -1.314 36.939 38.460 -0.345 0.000 1.254 45 Y HN 0.963 nan 8.280 nan 0.000 0.469 46 G N -1.454 107.376 108.800 0.051 0.000 2.498 46 G HA2 -0.324 3.646 3.960 0.016 0.000 0.229 46 G HA3 -0.324 3.646 3.960 0.016 0.000 0.229 46 G C 0.325 175.268 174.900 0.071 0.000 1.156 46 G CA 0.382 45.512 45.100 0.051 0.000 0.680 46 G HN 1.293 nan 8.290 nan 0.000 0.512 47 T N 1.171 115.791 114.554 0.110 0.000 2.743 47 T HA 0.605 4.965 4.350 0.016 0.000 0.293 47 T C -2.647 172.139 174.700 0.142 0.000 0.945 47 T CA -1.493 60.678 62.100 0.118 0.000 1.030 47 T CB 2.190 71.136 68.868 0.130 0.000 0.912 47 T HN 0.206 nan 8.240 nan 0.000 0.483 48 P HA 0.272 nan 4.420 nan 0.000 0.271 48 P C -0.183 177.168 177.300 0.084 0.000 1.226 48 P CA -0.078 63.072 63.100 0.084 0.000 0.765 48 P CB 0.509 32.240 31.700 0.052 0.000 0.835 49 T N 1.004 115.607 114.554 0.081 0.000 2.912 49 T HA 0.584 4.944 4.350 0.016 0.000 0.299 49 T C -3.074 171.628 174.700 0.003 0.000 1.052 49 T CA -3.028 59.097 62.100 0.042 0.000 0.996 49 T CB 1.516 70.403 68.868 0.032 0.000 1.070 49 T HN -0.065 nan 8.240 nan 0.000 0.465 50 P HA 0.111 nan 4.420 nan 0.000 0.268 50 P C 0.990 178.267 177.300 -0.037 0.000 1.205 50 P CA -0.656 62.435 63.100 -0.015 0.000 0.771 50 P CB 0.466 32.161 31.700 -0.009 0.000 0.858 51 L N 4.672 125.872 121.223 -0.038 0.000 2.129 51 L HA -0.180 4.169 4.340 0.016 0.000 0.212 51 L C 2.264 179.098 176.870 -0.060 0.000 1.087 51 L CA 1.805 56.610 54.840 -0.058 0.000 0.757 51 L CB -0.964 41.065 42.059 -0.051 0.000 0.896 51 L HN 0.332 nan 8.230 nan 0.000 0.434 52 R N -0.585 119.895 120.500 -0.033 0.000 2.117 52 R HA -0.212 4.137 4.340 0.016 0.000 0.243 52 R C 1.910 178.223 176.300 0.022 0.000 1.143 52 R CA 2.061 58.156 56.100 -0.009 0.000 0.968 52 R CB -0.187 30.112 30.300 -0.001 0.000 0.863 52 R HN 0.617 nan 8.270 nan 0.000 0.444 53 Q N -0.439 119.361 119.800 0.000 0.000 2.403 53 Q HA 0.074 4.424 4.340 0.016 0.000 0.203 53 Q C 1.252 177.269 176.000 0.028 0.000 0.932 53 Q CA 0.309 56.124 55.803 0.019 0.000 0.945 53 Q CB 0.582 29.300 28.738 -0.033 0.000 1.045 53 Q HN 0.399 nan 8.270 nan 0.000 0.511 54 L N -1.137 120.066 121.223 -0.032 0.000 2.817 54 L HA 0.477 4.826 4.340 0.016 0.000 0.248 54 L C 0.358 177.088 176.870 -0.233 0.000 1.133 54 L CA -0.340 54.450 54.840 -0.084 0.000 0.935 54 L CB 0.798 42.720 42.059 -0.229 0.000 1.266 54 L HN -0.032 nan 8.230 nan 0.000 0.535 55 A N -0.648 121.947 122.820 -0.375 0.000 2.610 55 A HA 0.590 4.919 4.320 0.016 0.000 0.291 55 A C -1.080 176.157 177.584 -0.578 0.000 1.086 55 A CA -0.349 51.161 52.037 -0.877 0.000 0.677 55 A CB 1.564 20.282 19.000 -0.470 0.000 1.278 55 A HN -0.154 nan 8.150 nan 0.000 0.414 56 S N 0.134 115.455 115.700 -0.630 0.000 2.475 56 S HA 0.577 5.057 4.470 0.016 0.000 0.281 56 S C -0.803 173.716 174.600 -0.134 0.000 1.198 56 S CA -0.333 57.770 58.200 -0.161 0.000 1.063 56 S CB 0.363 63.554 63.200 -0.014 0.000 0.972 56 S HN 1.120 nan 8.310 nan 0.000 0.486 57 V N 5.817 125.692 119.914 -0.065 0.000 2.350 57 V HA 0.414 4.543 4.120 0.016 0.000 0.285 57 V C 0.197 176.274 176.094 -0.028 0.000 1.014 57 V CA -0.568 61.699 62.300 -0.055 0.000 0.831 57 V CB 1.335 33.129 31.823 -0.049 0.000 1.000 57 V HN 0.927 nan 8.190 nan 0.000 0.433 58 T N 3.900 118.439 114.554 -0.026 0.000 2.895 58 T HA 0.451 4.811 4.350 0.016 0.000 0.283 58 T C -0.061 174.630 174.700 -0.014 0.000 1.014 58 T CA -0.387 61.705 62.100 -0.013 0.000 1.037 58 T CB 1.906 70.769 68.868 -0.008 0.000 1.006 58 T HN 0.302 nan 8.240 nan 0.000 0.468 59 V N 3.588 123.495 119.914 -0.010 0.000 2.370 59 V HA 0.116 4.246 4.120 0.016 0.000 0.257 59 V C 1.610 177.698 176.094 -0.009 0.000 1.064 59 V CA 0.058 62.352 62.300 -0.010 0.000 0.975 59 V CB 0.322 32.140 31.823 -0.009 0.000 1.067 59 V HN 0.974 nan 8.190 nan 0.000 0.485 60 E N 3.806 124.000 120.200 -0.011 0.000 2.072 60 E HA -0.100 4.260 4.350 0.016 0.000 0.191 60 E C 0.463 177.059 176.600 -0.008 0.000 0.985 60 E CA 1.355 57.750 56.400 -0.009 0.000 0.801 60 E CB 0.412 30.106 29.700 -0.010 0.000 0.750 60 E HN 0.948 nan 8.360 nan 0.000 0.452 61 D N -1.854 118.541 120.400 -0.008 0.000 2.639 61 D HA -0.056 4.594 4.640 0.016 0.000 0.271 61 D C 0.628 176.923 176.300 -0.008 0.000 1.254 61 D CA 0.231 54.227 54.000 -0.008 0.000 0.810 61 D CB 0.702 41.498 40.800 -0.007 0.000 1.351 61 D HN 0.041 nan 8.370 nan 0.000 0.427 62 S N 0.229 115.924 115.700 -0.008 0.000 2.434 62 S HA -0.315 4.164 4.470 0.016 0.000 0.243 62 S C 1.247 175.842 174.600 -0.008 0.000 1.045 62 S CA 1.651 59.846 58.200 -0.008 0.000 1.019 62 S CB -0.665 62.531 63.200 -0.008 0.000 0.811 62 S HN 0.736 nan 8.310 nan 0.000 0.485 63 R N -0.193 120.302 120.500 -0.008 0.000 2.642 63 R HA 0.353 4.703 4.340 0.016 0.000 0.435 63 R C -1.016 175.279 176.300 -0.009 0.000 1.046 63 R CA -0.408 55.687 56.100 -0.008 0.000 1.103 63 R CB 0.257 30.553 30.300 -0.007 0.000 1.425 63 R HN 0.210 nan 8.270 nan 0.000 0.586 64 T N 1.599 116.147 114.554 -0.010 0.000 3.032 64 T HA 0.437 4.797 4.350 0.016 0.000 0.312 64 T C -0.754 173.938 174.700 -0.013 0.000 1.078 64 T CA -0.554 61.539 62.100 -0.011 0.000 1.028 64 T CB 2.242 71.104 68.868 -0.010 0.000 1.091 64 T HN 0.078 nan 8.240 nan 0.000 0.457 65 L N 2.460 123.673 121.223 -0.016 0.000 2.334 65 L HA 0.644 4.994 4.340 0.016 0.000 0.273 65 L C 0.085 176.941 176.870 -0.024 0.000 1.013 65 L CA -1.043 53.785 54.840 -0.020 0.000 0.816 65 L CB 1.859 43.904 42.059 -0.023 0.000 1.278 65 L HN 0.474 nan 8.230 nan 0.000 0.431 66 K N 3.786 124.170 120.400 -0.027 0.000 2.394 66 K HA 0.540 4.870 4.320 0.016 0.000 0.260 66 K C -1.263 175.309 176.600 -0.046 0.000 0.967 66 K CA -0.453 55.816 56.287 -0.031 0.000 0.855 66 K CB 1.170 33.656 32.500 -0.024 0.000 1.101 66 K HN 0.554 nan 8.250 nan 0.000 0.433 67 I N 3.532 124.067 120.570 -0.058 0.000 2.321 67 I HA 0.132 4.312 4.170 0.016 0.000 0.291 67 I C -0.335 175.714 176.117 -0.113 0.000 0.998 67 I CA -0.872 60.374 61.300 -0.089 0.000 1.227 67 I CB 1.271 39.219 38.000 -0.086 0.000 1.368 67 I HN 0.593 nan 8.210 nan 0.000 0.466 68 N N 6.512 125.113 118.700 -0.165 0.000 2.699 68 N HA 0.255 5.005 4.740 0.016 0.000 0.232 68 N C -0.861 174.421 175.510 -0.380 0.000 1.027 68 N CA -0.357 52.579 53.050 -0.190 0.000 0.920 68 N CB 0.885 39.296 38.487 -0.126 0.000 1.148 68 N HN 0.263 nan 8.380 nan 0.000 0.509 69 V N 4.573 124.321 119.914 -0.277 0.000 2.572 69 V HA 0.062 4.192 4.120 0.016 0.000 0.291 69 V C 1.044 177.010 176.094 -0.213 0.000 1.039 69 V CA 0.003 62.118 62.300 -0.308 0.000 1.055 69 V CB -0.012 31.736 31.823 -0.124 0.000 0.969 69 V HN 0.517 nan 8.190 nan 0.000 0.482 70 F N 0.810 120.770 119.950 0.017 0.000 2.259 70 F HA 0.048 4.583 4.527 0.013 0.000 0.298 70 F C 1.294 177.124 175.800 0.051 0.000 1.088 70 F CA 0.549 58.564 58.000 0.026 0.000 1.358 70 F CB -0.065 38.943 39.000 0.015 0.000 1.040 70 F HN 0.493 nan 8.300 nan 0.000 0.505 71 D N 0.066 120.613 120.400 0.244 0.000 2.441 71 D HA 0.131 4.781 4.640 0.016 0.000 0.231 71 D C 1.328 177.713 176.300 0.142 0.000 1.073 71 D CA -0.300 53.825 54.000 0.208 0.000 0.850 71 D CB 0.931 41.906 40.800 0.292 0.000 1.062 71 D HN 0.027 nan 8.370 nan 0.000 0.524 72 R N 2.226 122.788 120.500 0.103 0.000 2.117 72 R HA -0.183 4.167 4.340 0.016 0.000 0.243 72 R C 1.670 178.005 176.300 0.059 0.000 1.143 72 R CA 2.023 58.162 56.100 0.065 0.000 0.968 72 R CB 0.041 30.372 30.300 0.053 0.000 0.863 72 R HN 0.469 nan 8.270 nan 0.000 0.444 73 S N -0.491 115.256 115.700 0.077 0.000 2.442 73 S HA -0.096 4.384 4.470 0.016 0.000 0.236 73 S C 1.762 176.388 174.600 0.044 0.000 1.007 73 S CA 0.845 59.077 58.200 0.053 0.000 0.965 73 S CB 0.027 63.264 63.200 0.061 0.000 0.773 73 S HN 0.249 nan 8.310 nan 0.000 0.504 74 M N 1.506 121.161 119.600 0.092 0.000 2.541 74 M HA 0.246 4.736 4.480 0.016 0.000 0.252 74 M C 2.274 178.601 176.300 0.046 0.000 1.125 74 M CA 0.393 55.752 55.300 0.097 0.000 1.091 74 M CB -1.274 31.456 32.600 0.216 0.000 1.420 74 M HN 0.519 nan 8.290 nan 0.000 0.486 75 S N 1.604 117.319 115.700 0.026 0.000 2.359 75 S HA -0.103 4.376 4.470 0.016 0.000 0.223 75 S C -0.701 173.897 174.600 -0.003 0.000 1.039 75 S CA 1.560 59.761 58.200 0.001 0.000 1.042 75 S CB -0.893 62.305 63.200 -0.003 0.000 0.915 75 S HN 0.182 nan 8.310 nan 0.000 0.439 76 P HA -0.040 nan 4.420 nan 0.000 0.215 76 P C 1.516 178.811 177.300 -0.008 0.000 1.157 76 P CA 1.684 64.778 63.100 -0.009 0.000 0.874 76 P CB -0.229 31.463 31.700 -0.013 0.000 0.790 77 A N -0.828 121.989 122.820 -0.005 0.000 1.933 77 A HA -0.151 4.179 4.320 0.016 0.000 0.218 77 A C 2.327 179.915 177.584 0.006 0.000 1.175 77 A CA 1.664 53.702 52.037 0.000 0.000 0.628 77 A CB -1.681 17.324 19.000 0.008 0.000 0.814 77 A HN 0.034 nan 8.150 nan 0.000 0.444 78 V N -0.080 119.837 119.914 0.005 0.000 2.358 78 V HA -0.257 3.873 4.120 0.016 0.000 0.246 78 V C 2.515 178.601 176.094 -0.014 0.000 1.047 78 V CA 2.311 64.606 62.300 -0.008 0.000 1.035 78 V CB -0.616 31.191 31.823 -0.026 0.000 0.658 78 V HN 0.813 nan 8.190 nan 0.000 0.452 79 E N -0.065 120.127 120.200 -0.014 0.000 2.077 79 E HA -0.239 4.121 4.350 0.016 0.000 0.193 79 E C 2.220 178.813 176.600 -0.011 0.000 0.989 79 E CA 1.103 57.494 56.400 -0.015 0.000 0.800 79 E CB 0.036 29.727 29.700 -0.014 0.000 0.746 79 E HN 0.335 nan 8.360 nan 0.000 0.452 80 K N 0.252 120.647 120.400 -0.009 0.000 2.097 80 K HA -0.044 4.286 4.320 0.016 0.000 0.205 80 K C 2.015 178.612 176.600 -0.005 0.000 1.050 80 K CA 1.070 57.353 56.287 -0.007 0.000 0.938 80 K CB -0.505 31.991 32.500 -0.007 0.000 0.718 80 K HN 0.227 nan 8.250 nan 0.000 0.442 81 A N 1.255 124.073 122.820 -0.003 0.000 1.933 81 A HA -0.115 4.214 4.320 0.016 0.000 0.218 81 A C 2.266 179.847 177.584 -0.006 0.000 1.175 81 A CA 1.200 53.236 52.037 -0.002 0.000 0.628 81 A CB -0.520 18.481 19.000 0.001 0.000 0.814 81 A HN 0.202 nan 8.150 nan 0.000 0.444 82 I N -0.819 119.745 120.570 -0.010 0.000 2.233 82 I HA -0.273 3.907 4.170 0.016 0.000 0.243 82 I C 2.687 178.799 176.117 -0.010 0.000 1.093 82 I CA 1.399 62.692 61.300 -0.012 0.000 1.380 82 I CB -0.353 37.637 38.000 -0.017 0.000 1.067 82 I HN 0.336 nan 8.210 nan 0.000 0.413 83 M N 0.440 120.035 119.600 -0.009 0.000 2.117 83 M HA -0.175 4.314 4.480 0.016 0.000 0.262 83 M C 2.528 178.824 176.300 -0.006 0.000 1.065 83 M CA 1.938 57.234 55.300 -0.007 0.000 1.114 83 M CB -0.587 32.009 32.600 -0.007 0.000 1.361 83 M HN 0.285 nan 8.290 nan 0.000 0.408 84 A N 0.544 123.361 122.820 -0.005 0.000 2.019 84 A HA -0.131 4.199 4.320 0.016 0.000 0.219 84 A C 2.255 179.838 177.584 -0.002 0.000 1.164 84 A CA 1.855 53.890 52.037 -0.003 0.000 0.644 84 A CB -0.854 18.145 19.000 -0.001 0.000 0.805 84 A HN 0.609 nan 8.150 nan 0.000 0.449 85 S N -0.688 115.010 115.700 -0.003 0.000 2.469 85 S HA -0.101 4.379 4.470 0.016 0.000 0.238 85 S C 0.686 175.284 174.600 -0.003 0.000 0.998 85 S CA 1.071 59.269 58.200 -0.003 0.000 0.957 85 S CB -0.477 62.720 63.200 -0.005 0.000 0.764 85 S HN 0.683 nan 8.310 nan 0.000 0.514 86 D N -0.062 120.336 120.400 -0.004 0.000 2.705 86 D HA -0.140 4.510 4.640 0.016 0.000 0.240 86 D C -0.018 176.280 176.300 -0.004 0.000 1.137 86 D CA 0.651 54.649 54.000 -0.003 0.000 0.677 86 D CB -1.676 39.123 40.800 -0.002 0.000 1.049 86 D HN 0.582 nan 8.370 nan 0.000 0.427 87 L N -0.352 120.868 121.223 -0.005 0.000 2.728 87 L HA 0.406 4.755 4.340 0.016 0.000 0.238 87 L C 2.136 179.002 176.870 -0.005 0.000 1.143 87 L CA 0.191 55.028 54.840 -0.005 0.000 0.937 87 L CB 0.079 42.134 42.059 -0.006 0.000 1.225 87 L HN 0.449 nan 8.230 nan 0.000 0.507 88 G N 0.797 109.593 108.800 -0.005 0.000 2.162 88 G HA2 -0.284 3.686 3.960 0.016 0.000 0.260 88 G HA3 -0.284 3.686 3.960 0.016 0.000 0.260 88 G C 0.268 175.165 174.900 -0.006 0.000 0.976 88 G CA -0.115 44.982 45.100 -0.005 0.000 0.655 88 G HN 0.251 nan 8.290 nan 0.000 0.533 89 L N 1.128 122.347 121.223 -0.007 0.000 2.361 89 L HA 0.304 4.654 4.340 0.016 0.000 0.278 89 L C -0.054 176.810 176.870 -0.009 0.000 1.113 89 L CA -0.544 54.290 54.840 -0.009 0.000 0.849 89 L CB 0.538 42.591 42.059 -0.011 0.000 1.155 89 L HN 0.050 nan 8.230 nan 0.000 0.452 90 N N 5.552 124.246 118.700 -0.009 0.000 2.678 90 N HA 0.236 4.986 4.740 0.016 0.000 0.231 90 N C -2.356 173.148 175.510 -0.010 0.000 1.038 90 N CA -1.174 51.870 53.050 -0.009 0.000 0.932 90 N CB 0.913 39.396 38.487 -0.008 0.000 1.176 90 N HN 0.386 nan 8.380 nan 0.000 0.511 91 P HA 0.072 nan 4.420 nan 0.000 0.267 91 P C -0.739 176.553 177.300 -0.013 0.000 1.205 91 P CA 0.009 63.100 63.100 -0.014 0.000 0.765 91 P CB 0.914 32.605 31.700 -0.016 0.000 0.828 92 N N 1.138 119.830 118.700 -0.014 0.000 2.558 92 N HA 0.185 4.934 4.740 0.016 0.000 0.242 92 N C -0.358 175.144 175.510 -0.013 0.000 0.979 92 N CA -0.364 52.679 53.050 -0.012 0.000 0.931 92 N CB 0.770 39.251 38.487 -0.011 0.000 1.122 92 N HN 0.294 nan 8.380 nan 0.000 0.508 93 S N 2.005 117.697 115.700 -0.012 0.000 2.537 93 S HA 0.727 5.206 4.470 0.016 0.000 0.275 93 S C -0.582 174.012 174.600 -0.010 0.000 1.272 93 S CA -0.376 57.817 58.200 -0.013 0.000 1.050 93 S CB 0.564 63.757 63.200 -0.012 0.000 0.961 93 S HN 0.621 nan 8.310 nan 0.000 0.496 94 A N 3.220 126.035 122.820 -0.010 0.000 2.508 94 A HA 0.583 4.912 4.320 0.016 0.000 0.297 94 A C 0.222 177.802 177.584 -0.006 0.000 1.036 94 A CA -0.145 51.888 52.037 -0.007 0.000 0.957 94 A CB -0.058 18.938 19.000 -0.007 0.000 1.428 94 A HN 2.094 nan 8.150 nan 0.000 0.393 95 G N 2.203 111.001 108.800 -0.004 0.000 2.402 95 G HA2 0.168 4.137 3.960 0.016 0.000 0.241 95 G HA3 0.168 4.137 3.960 0.016 0.000 0.241 95 G C 0.920 175.819 174.900 -0.002 0.000 0.871 95 G CA 0.946 46.045 45.100 -0.001 0.000 1.232 95 G HN 2.256 nan 8.290 nan 0.000 0.369 96 S N -0.712 114.987 115.700 -0.001 0.000 2.879 96 S HA -0.297 4.183 4.470 0.016 0.000 0.280 96 S C 0.719 175.312 174.600 -0.011 0.000 1.317 96 S CA 2.305 60.504 58.200 -0.001 0.000 1.310 96 S CB -0.551 62.653 63.200 0.007 0.000 1.616 96 S HN 1.700 nan 8.310 nan 0.000 0.717 97 D N -0.148 120.243 120.400 -0.015 0.000 2.619 97 D HA 0.595 5.245 4.640 0.016 0.000 0.241 97 D C -0.650 175.635 176.300 -0.025 0.000 1.087 97 D CA -0.585 53.400 54.000 -0.024 0.000 0.851 97 D CB 1.118 41.906 40.800 -0.019 0.000 1.474 97 D HN 0.280 nan 8.370 nan 0.000 0.478 98 I N 2.526 123.076 120.570 -0.034 0.000 2.404 98 I HA 0.403 4.583 4.170 0.016 0.000 0.293 98 I C 0.511 176.609 176.117 -0.031 0.000 0.992 98 I CA -0.783 60.498 61.300 -0.031 0.000 1.149 98 I CB 1.683 39.660 38.000 -0.038 0.000 1.315 98 I HN 0.126 nan 8.210 nan 0.000 0.446 99 R N 4.511 124.996 120.500 -0.023 0.000 2.664 99 R HA 0.731 5.081 4.340 0.016 0.000 0.286 99 R C -1.256 175.032 176.300 -0.020 0.000 0.967 99 R CA -0.874 55.213 56.100 -0.022 0.000 0.933 99 R CB 2.575 32.865 30.300 -0.017 0.000 1.146 99 R HN 0.315 nan 8.270 nan 0.000 0.468 100 V N 4.257 124.159 119.914 -0.020 0.000 2.327 100 V HA 0.245 4.375 4.120 0.016 0.000 0.272 100 V C -2.106 173.979 176.094 -0.015 0.000 1.019 100 V CA -1.737 60.552 62.300 -0.018 0.000 0.814 100 V CB 1.320 33.130 31.823 -0.021 0.000 1.040 100 V HN 0.695 nan 8.190 nan 0.000 0.440 101 P HA 0.292 nan 4.420 nan 0.000 0.271 101 P C -0.896 176.398 177.300 -0.010 0.000 1.218 101 P CA -0.063 63.031 63.100 -0.010 0.000 0.780 101 P CB 1.611 33.305 31.700 -0.009 0.000 0.901 102 L N 4.295 125.512 121.223 -0.009 0.000 2.346 102 L HA 0.492 4.842 4.340 0.016 0.000 0.274 102 L C -1.802 175.064 176.870 -0.007 0.000 1.007 102 L CA -2.511 52.324 54.840 -0.009 0.000 0.818 102 L CB 1.911 43.964 42.059 -0.009 0.000 1.284 102 L HN 0.267 nan 8.230 nan 0.000 0.424 103 P HA 0.172 nan 4.420 nan 0.000 0.271 103 P C -2.667 174.630 177.300 -0.005 0.000 1.218 103 P CA -1.048 62.049 63.100 -0.005 0.000 0.780 103 P CB 0.144 31.841 31.700 -0.005 0.000 0.901 104 P HA 0.134 nan 4.420 nan 0.000 0.272 104 P C 0.221 177.518 177.300 -0.004 0.000 1.240 104 P CA -0.232 62.866 63.100 -0.004 0.000 0.791 104 P CB 0.755 32.453 31.700 -0.003 0.000 0.978 105 L N 0.626 121.847 121.223 -0.004 0.000 2.483 105 L HA 0.069 4.419 4.340 0.016 0.000 0.275 105 L C 1.626 178.494 176.870 -0.002 0.000 1.220 105 L CA -0.007 54.831 54.840 -0.003 0.000 0.833 105 L CB -0.412 41.645 42.059 -0.003 0.000 1.102 105 L HN 0.514 nan 8.230 nan 0.000 0.490 106 T N -1.899 112.654 114.554 -0.002 0.000 2.856 106 T HA 0.004 4.364 4.350 0.016 0.000 0.306 106 T C 0.896 175.595 174.700 -0.000 0.000 1.062 106 T CA -0.549 61.550 62.100 -0.001 0.000 1.083 106 T CB 1.107 69.975 68.868 -0.001 0.000 0.984 106 T HN 0.645 nan 8.240 nan 0.000 0.542 107 E N 0.372 120.572 120.200 0.000 0.000 2.058 107 E HA -0.166 4.194 4.350 0.016 0.000 0.194 107 E C 2.059 178.660 176.600 0.002 0.000 0.997 107 E CA 1.581 57.981 56.400 0.001 0.000 0.801 107 E CB -0.273 29.427 29.700 0.001 0.000 0.746 107 E HN 0.864 nan 8.360 nan 0.000 0.450 108 E N -0.044 120.156 120.200 0.001 0.000 2.118 108 E HA -0.217 4.143 4.350 0.016 0.000 0.195 108 E C 1.955 178.557 176.600 0.002 0.000 0.992 108 E CA 1.352 57.753 56.400 0.002 0.000 0.804 108 E CB -0.128 29.573 29.700 0.001 0.000 0.741 108 E HN 0.013 nan 8.360 nan 0.000 0.458 109 R N 0.524 121.024 120.500 0.001 0.000 2.066 109 R HA 0.012 4.362 4.340 0.016 0.000 0.232 109 R C 2.372 178.673 176.300 0.002 0.000 1.131 109 R CA 2.052 58.153 56.100 0.001 0.000 0.955 109 R CB -0.577 29.722 30.300 -0.001 0.000 0.851 109 R HN 0.172 nan 8.270 nan 0.000 0.432 110 R N 0.512 121.013 120.500 0.002 0.000 2.103 110 R HA -0.147 4.202 4.340 0.016 0.000 0.242 110 R C 1.888 178.191 176.300 0.005 0.000 1.142 110 R CA 2.123 58.224 56.100 0.003 0.000 0.960 110 R CB -0.117 30.185 30.300 0.002 0.000 0.858 110 R HN 0.197 nan 8.270 nan 0.000 0.439 111 K N 0.009 120.412 120.400 0.005 0.000 2.057 111 K HA -0.121 4.209 4.320 0.016 0.000 0.206 111 K C 1.701 178.306 176.600 0.008 0.000 1.050 111 K CA 1.613 57.904 56.287 0.007 0.000 0.935 111 K CB -0.097 32.407 32.500 0.006 0.000 0.715 111 K HN 0.332 nan 8.250 nan 0.000 0.439 112 D N 1.131 121.535 120.400 0.006 0.000 2.144 112 D HA -0.154 4.496 4.640 0.016 0.000 0.199 112 D C 1.982 178.287 176.300 0.009 0.000 0.984 112 D CA 1.102 55.106 54.000 0.007 0.000 0.834 112 D CB -0.078 40.725 40.800 0.005 0.000 0.955 112 D HN 0.187 nan 8.370 nan 0.000 0.465 113 L N 0.568 121.795 121.223 0.007 0.000 2.131 113 L HA -0.069 4.281 4.340 0.016 0.000 0.206 113 L C 2.552 179.430 176.870 0.014 0.000 1.087 113 L CA 0.838 55.682 54.840 0.007 0.000 0.767 113 L CB -0.470 41.591 42.059 0.002 0.000 0.917 113 L HN -0.048 nan 8.230 nan 0.000 0.441 114 T N -0.354 114.209 114.554 0.015 0.000 2.788 114 T HA -0.238 4.122 4.350 0.016 0.000 0.268 114 T C 1.904 176.620 174.700 0.027 0.000 1.044 114 T CA 1.476 63.588 62.100 0.021 0.000 1.139 114 T CB -0.082 68.797 68.868 0.017 0.000 0.867 114 T HN 0.237 nan 8.240 nan 0.000 0.454 115 K N 0.579 120.992 120.400 0.021 0.000 2.097 115 K HA -0.069 4.261 4.320 0.016 0.000 0.206 115 K C 2.031 178.650 176.600 0.030 0.000 1.049 115 K CA 1.039 57.339 56.287 0.023 0.000 0.933 115 K CB -0.115 32.395 32.500 0.016 0.000 0.717 115 K HN 0.178 nan 8.250 nan 0.000 0.442 116 I N 1.490 122.077 120.570 0.029 0.000 2.252 116 I HA -0.200 3.980 4.170 0.016 0.000 0.245 116 I C 2.505 178.658 176.117 0.059 0.000 1.102 116 I CA 1.105 62.426 61.300 0.035 0.000 1.385 116 I CB -1.352 36.661 38.000 0.023 0.000 1.064 116 I HN 0.168 nan 8.210 nan 0.000 0.414 117 V N -0.320 119.632 119.914 0.062 0.000 2.427 117 V HA -0.178 3.952 4.120 0.016 0.000 0.248 117 V C 2.577 178.770 176.094 0.165 0.000 1.051 117 V CA 1.300 63.666 62.300 0.111 0.000 1.048 117 V CB -1.015 30.855 31.823 0.078 0.000 0.666 117 V HN 0.235 nan 8.190 nan 0.000 0.456 118 R N 1.159 121.718 120.500 0.099 0.000 2.091 118 R HA -0.035 4.315 4.340 0.016 0.000 0.238 118 R C 2.550 178.885 176.300 0.059 0.000 1.136 118 R CA 1.702 57.846 56.100 0.073 0.000 0.959 118 R CB -0.975 29.351 30.300 0.042 0.000 0.856 118 R HN 0.652 nan 8.270 nan 0.000 0.437 119 G N 0.722 109.558 108.800 0.060 0.000 2.408 119 G HA2 -0.247 3.723 3.960 0.016 0.000 0.217 119 G HA3 -0.247 3.723 3.960 0.016 0.000 0.217 119 G C 1.073 176.012 174.900 0.065 0.000 1.150 119 G CA 0.525 45.652 45.100 0.046 0.000 0.776 119 G HN 0.339 nan 8.290 nan 0.000 0.542 120 E N 0.564 120.842 120.200 0.131 0.000 2.072 120 E HA 0.018 4.377 4.350 0.016 0.000 0.191 120 E C 2.957 179.659 176.600 0.169 0.000 0.985 120 E CA 0.667 57.194 56.400 0.213 0.000 0.801 120 E CB -0.178 29.706 29.700 0.308 0.000 0.750 120 E HN 0.382 nan 8.360 nan 0.000 0.452 121 A N 1.823 124.723 122.820 0.134 0.000 1.865 121 A HA -0.261 4.069 4.320 0.016 0.000 0.217 121 A C 2.160 179.566 177.584 -0.298 0.000 1.191 121 A CA 1.492 53.258 52.037 -0.451 0.000 0.623 121 A CB -0.481 18.389 19.000 -0.216 0.000 0.826 121 A HN 0.107 nan 8.150 nan 0.000 0.444 122 E N -0.316 119.815 120.200 -0.115 0.000 2.065 122 E HA -0.265 4.095 4.350 0.016 0.000 0.201 122 E C 2.222 178.774 176.600 -0.079 0.000 1.016 122 E CA 1.690 58.041 56.400 -0.082 0.000 0.818 122 E CB -0.393 29.287 29.700 -0.032 0.000 0.749 122 E HN 0.682 nan 8.360 nan 0.000 0.453 123 Q N 0.282 120.053 119.800 -0.047 0.000 2.096 123 Q HA -0.166 4.184 4.340 0.016 0.000 0.204 123 Q C 1.984 177.950 176.000 -0.058 0.000 0.982 123 Q CA 1.952 57.739 55.803 -0.028 0.000 0.850 123 Q CB -0.301 28.446 28.738 0.015 0.000 0.901 123 Q HN 0.232 nan 8.270 nan 0.000 0.422 124 A N 1.173 123.921 122.820 -0.118 0.000 1.908 124 A HA -0.180 4.150 4.320 0.016 0.000 0.218 124 A C 2.212 179.707 177.584 -0.149 0.000 1.181 124 A CA 1.494 53.436 52.037 -0.158 0.000 0.627 124 A CB -0.514 18.253 19.000 -0.388 0.000 0.818 124 A HN 0.402 nan 8.150 nan 0.000 0.445 125 R N -0.801 119.597 120.500 -0.170 0.000 2.092 125 R HA -0.052 4.298 4.340 0.016 0.000 0.231 125 R C 2.021 178.277 176.300 -0.074 0.000 1.119 125 R CA 1.344 57.371 56.100 -0.122 0.000 0.970 125 R CB -0.396 29.833 30.300 -0.120 0.000 0.864 125 R HN 0.426 nan 8.270 nan 0.000 0.440 126 V N 0.796 120.673 119.914 -0.061 0.000 2.307 126 V HA -0.201 3.929 4.120 0.016 0.000 0.245 126 V C 2.445 178.520 176.094 -0.031 0.000 1.045 126 V CA 1.888 64.165 62.300 -0.038 0.000 1.024 126 V CB -0.676 31.130 31.823 -0.028 0.000 0.651 126 V HN 0.367 nan 8.190 nan 0.000 0.449 127 A N -0.059 122.742 122.820 -0.032 0.000 1.908 127 A HA -0.180 4.149 4.320 0.016 0.000 0.218 127 A C 2.393 179.964 177.584 -0.022 0.000 1.181 127 A CA 2.196 54.220 52.037 -0.021 0.000 0.627 127 A CB -0.740 18.252 19.000 -0.013 0.000 0.818 127 A HN 0.341 nan 8.150 nan 0.000 0.445 128 V N 0.020 119.915 119.914 -0.033 0.000 2.407 128 V HA -0.260 3.870 4.120 0.016 0.000 0.248 128 V C 2.558 178.638 176.094 -0.024 0.000 1.055 128 V CA 2.253 64.535 62.300 -0.030 0.000 1.049 128 V CB -0.819 30.979 31.823 -0.043 0.000 0.662 128 V HN 0.569 nan 8.190 nan 0.000 0.455 129 R N 0.084 120.568 120.500 -0.027 0.000 2.189 129 R HA -0.029 4.320 4.340 0.016 0.000 0.218 129 R C 1.947 178.238 176.300 -0.016 0.000 1.074 129 R CA 1.290 57.377 56.100 -0.022 0.000 0.991 129 R CB -0.372 29.914 30.300 -0.024 0.000 0.883 129 R HN 0.637 nan 8.270 nan 0.000 0.457 130 N N -0.075 118.616 118.700 -0.015 0.000 2.250 130 N HA -0.079 4.671 4.740 0.016 0.000 0.181 130 N C 1.534 177.039 175.510 -0.008 0.000 1.017 130 N CA 0.596 53.640 53.050 -0.011 0.000 0.866 130 N CB 0.251 38.733 38.487 -0.009 0.000 0.985 130 N HN -0.056 nan 8.380 nan 0.000 0.429 131 V N 1.507 121.415 119.914 -0.009 0.000 2.358 131 V HA -0.196 3.934 4.120 0.016 0.000 0.246 131 V C 2.372 178.462 176.094 -0.007 0.000 1.047 131 V CA 1.410 63.706 62.300 -0.006 0.000 1.035 131 V CB -0.544 31.275 31.823 -0.006 0.000 0.658 131 V HN 0.302 nan 8.190 nan 0.000 0.452 132 R N 0.357 120.852 120.500 -0.009 0.000 2.094 132 R HA -0.251 4.099 4.340 0.016 0.000 0.239 132 R C 2.533 178.829 176.300 -0.007 0.000 1.137 132 R CA 2.342 58.437 56.100 -0.008 0.000 0.943 132 R CB -0.387 29.907 30.300 -0.011 0.000 0.850 132 R HN 0.420 nan 8.270 nan 0.000 0.433 133 R N 0.325 120.820 120.500 -0.008 0.000 2.094 133 R HA -0.214 4.136 4.340 0.016 0.000 0.239 133 R C 1.955 178.252 176.300 -0.005 0.000 1.137 133 R CA 2.398 58.495 56.100 -0.006 0.000 0.943 133 R CB -0.639 29.657 30.300 -0.007 0.000 0.850 133 R HN 0.305 nan 8.270 nan 0.000 0.433 134 D N -0.474 119.924 120.400 -0.005 0.000 2.190 134 D HA -0.153 4.497 4.640 0.016 0.000 0.200 134 D C 1.588 177.886 176.300 -0.003 0.000 0.992 134 D CA 1.549 55.547 54.000 -0.003 0.000 0.854 134 D CB 0.019 40.818 40.800 -0.003 0.000 0.936 134 D HN 0.433 nan 8.370 nan 0.000 0.462 135 A N 0.382 123.200 122.820 -0.003 0.000 1.840 135 A HA -0.166 4.164 4.320 0.016 0.000 0.214 135 A C 2.089 179.671 177.584 -0.003 0.000 1.198 135 A CA 1.338 53.373 52.037 -0.003 0.000 0.608 135 A CB -0.681 18.318 19.000 -0.003 0.000 0.839 135 A HN 0.239 nan 8.150 nan 0.000 0.443 136 N N 1.003 119.701 118.700 -0.004 0.000 2.096 136 N HA -0.203 4.547 4.740 0.016 0.000 0.195 136 N C 1.186 176.694 175.510 -0.003 0.000 1.017 136 N CA 1.792 54.840 53.050 -0.003 0.000 0.870 136 N CB -0.629 37.856 38.487 -0.004 0.000 1.024 136 N HN 0.501 nan 8.380 nan 0.000 0.434 137 D N 1.342 121.740 120.400 -0.003 0.000 2.088 137 D HA -0.135 4.514 4.640 0.016 0.000 0.191 137 D C 1.907 178.206 176.300 -0.002 0.000 0.992 137 D CA 1.179 55.177 54.000 -0.002 0.000 0.831 137 D CB -0.226 40.572 40.800 -0.002 0.000 0.973 137 D HN 0.346 nan 8.370 nan 0.000 0.447 138 K N 0.563 120.962 120.400 -0.002 0.000 2.034 138 K HA -0.152 4.178 4.320 0.016 0.000 0.214 138 K C 2.317 178.916 176.600 -0.001 0.000 1.051 138 K CA 1.085 57.371 56.287 -0.001 0.000 0.931 138 K CB -0.425 32.074 32.500 -0.001 0.000 0.715 138 K HN 0.009 nan 8.250 nan 0.000 0.446 139 V N 1.624 121.537 119.914 -0.002 0.000 2.233 139 V HA -0.281 3.849 4.120 0.016 0.000 0.247 139 V C 2.315 178.408 176.094 -0.002 0.000 1.050 139 V CA 2.001 64.300 62.300 -0.002 0.000 1.010 139 V CB -0.463 31.358 31.823 -0.002 0.000 0.637 139 V HN 0.253 nan 8.190 nan 0.000 0.444 140 K N 0.581 120.980 120.400 -0.002 0.000 2.097 140 K HA -0.083 4.247 4.320 0.016 0.000 0.206 140 K C 2.021 178.620 176.600 -0.002 0.000 1.049 140 K CA 1.641 57.927 56.287 -0.002 0.000 0.933 140 K CB -0.711 31.788 32.500 -0.002 0.000 0.717 140 K HN 0.447 nan 8.250 nan 0.000 0.442 141 A N 0.104 122.923 122.820 -0.001 0.000 1.872 141 A HA -0.070 4.260 4.320 0.016 0.000 0.214 141 A C 2.014 179.597 177.584 -0.001 0.000 1.187 141 A CA 1.220 53.256 52.037 -0.001 0.000 0.614 141 A CB -0.673 18.326 19.000 -0.001 0.000 0.826 141 A HN 0.294 nan 8.150 nan 0.000 0.442 142 L N -0.626 120.596 121.223 -0.001 0.000 2.187 142 L HA -0.133 4.217 4.340 0.016 0.000 0.213 142 L C 2.162 179.032 176.870 -0.001 0.000 1.100 142 L CA 1.434 56.273 54.840 -0.001 0.000 0.765 142 L CB -0.568 41.490 42.059 -0.001 0.000 0.904 142 L HN 0.427 nan 8.230 nan 0.000 0.437 143 L N -0.432 120.791 121.223 -0.001 0.000 2.201 143 L HA -0.187 4.163 4.340 0.016 0.000 0.212 143 L C 2.484 179.354 176.870 -0.001 0.000 1.105 143 L CA 1.777 56.616 54.840 -0.001 0.000 0.775 143 L CB -0.719 41.339 42.059 -0.001 0.000 0.913 143 L HN 0.474 nan 8.230 nan 0.000 0.440 144 K N -1.386 119.014 120.400 -0.001 0.000 1.973 144 K HA -0.150 4.180 4.320 0.016 0.000 0.212 144 K C 1.227 177.827 176.600 -0.001 0.000 1.047 144 K CA 1.980 58.266 56.287 -0.001 0.000 0.937 144 K CB -0.545 31.954 32.500 -0.001 0.000 0.721 144 K HN 0.292 nan 8.250 nan 0.000 0.440 145 D N 0.281 120.681 120.400 -0.001 0.000 2.525 145 D HA 0.087 4.737 4.640 0.016 0.000 0.248 145 D C 0.340 176.639 176.300 -0.000 0.000 1.000 145 D CA 0.359 54.358 54.000 -0.001 0.000 0.923 145 D CB 0.438 41.238 40.800 -0.000 0.000 1.101 145 D HN 0.186 nan 8.370 nan 0.000 0.493 146 K N 1.363 121.763 120.400 -0.000 0.000 2.127 146 K HA 0.101 4.431 4.320 0.016 0.000 0.240 146 K C 1.381 177.980 176.600 -0.000 0.000 1.024 146 K CA -0.276 56.011 56.287 -0.000 0.000 0.918 146 K CB 0.951 33.451 32.500 -0.000 0.000 1.108 146 K HN -0.006 nan 8.250 nan 0.000 0.485 147 E N 0.283 120.483 120.200 -0.000 0.000 2.396 147 E HA -0.244 4.116 4.350 0.016 0.000 0.209 147 E C 0.013 176.613 176.600 -0.000 0.000 1.056 147 E CA 1.146 57.546 56.400 -0.000 0.000 0.851 147 E CB -0.576 29.124 29.700 -0.000 0.000 0.754 147 E HN 0.242 nan 8.360 nan 0.000 0.504 148 I N 1.527 122.097 120.570 -0.001 0.000 2.764 148 I HA 0.110 4.290 4.170 0.016 0.000 0.294 148 I C 0.497 176.613 176.117 -0.001 0.000 1.045 148 I CA -0.287 61.013 61.300 -0.001 0.000 1.340 148 I CB 1.580 39.580 38.000 -0.001 0.000 1.436 148 I HN 0.134 nan 8.210 nan 0.000 0.567 149 S N 1.605 117.304 115.700 -0.001 0.000 2.667 149 S HA 0.494 4.974 4.470 0.016 0.000 0.292 149 S C 0.620 175.220 174.600 -0.001 0.000 1.126 149 S CA -0.797 57.403 58.200 -0.001 0.000 0.881 149 S CB 1.328 64.528 63.200 -0.001 0.000 1.132 149 S HN 0.617 nan 8.310 nan 0.000 0.492 150 E N 0.892 121.091 120.200 -0.001 0.000 2.149 150 E HA -0.279 4.081 4.350 0.016 0.000 0.215 150 E C 0.902 177.501 176.600 -0.001 0.000 1.055 150 E CA 2.293 58.692 56.400 -0.001 0.000 0.870 150 E CB -0.322 29.377 29.700 -0.001 0.000 0.764 150 E HN 0.648 nan 8.360 nan 0.000 0.463 151 D N -0.101 120.299 120.400 -0.001 0.000 2.312 151 D HA -0.110 4.539 4.640 0.016 0.000 0.211 151 D C 1.474 177.773 176.300 -0.001 0.000 0.964 151 D CA 0.712 54.711 54.000 -0.001 0.000 0.877 151 D CB -0.085 40.714 40.800 -0.001 0.000 0.924 151 D HN 0.166 nan 8.370 nan 0.000 0.515 152 D N 0.490 120.889 120.400 -0.001 0.000 2.305 152 D HA -0.115 4.535 4.640 0.016 0.000 0.206 152 D C 1.502 177.801 176.300 -0.001 0.000 0.974 152 D CA 0.349 54.348 54.000 -0.001 0.000 0.871 152 D CB 0.427 41.227 40.800 -0.001 0.000 0.947 152 D HN -0.053 nan 8.370 nan 0.000 0.516 153 D N 0.659 121.058 120.400 -0.001 0.000 2.091 153 D HA -0.073 4.577 4.640 0.016 0.000 0.199 153 D C 2.158 178.457 176.300 -0.002 0.000 0.980 153 D CA 0.832 54.831 54.000 -0.001 0.000 0.831 153 D CB 0.101 40.901 40.800 -0.001 0.000 0.987 153 D HN 0.072 nan 8.370 nan 0.000 0.460 154 R N 0.095 120.594 120.500 -0.002 0.000 2.122 154 R HA -0.121 4.229 4.340 0.016 0.000 0.236 154 R C 2.675 178.974 176.300 -0.002 0.000 1.129 154 R CA 1.612 57.711 56.100 -0.002 0.000 0.925 154 R CB -0.338 29.961 30.300 -0.002 0.000 0.850 154 R HN 0.183 nan 8.270 nan 0.000 0.431 155 R N 0.055 120.554 120.500 -0.002 0.000 2.094 155 R HA -0.158 4.191 4.340 0.016 0.000 0.239 155 R C 2.628 178.927 176.300 -0.002 0.000 1.137 155 R CA 1.845 57.944 56.100 -0.001 0.000 0.943 155 R CB -0.547 29.752 30.300 -0.001 0.000 0.850 155 R HN 0.204 nan 8.270 nan 0.000 0.433 156 S N 0.218 115.917 115.700 -0.001 0.000 2.370 156 S HA -0.172 4.307 4.470 0.016 0.000 0.226 156 S C 1.929 176.528 174.600 -0.002 0.000 1.033 156 S CA 1.191 59.390 58.200 -0.002 0.000 1.011 156 S CB -0.008 63.191 63.200 -0.001 0.000 0.852 156 S HN 0.251 nan 8.310 nan 0.000 0.457 157 Q N 0.788 120.586 119.800 -0.002 0.000 2.119 157 Q HA -0.064 4.286 4.340 0.016 0.000 0.201 157 Q C 1.745 177.743 176.000 -0.003 0.000 0.972 157 Q CA 1.420 57.221 55.803 -0.003 0.000 0.847 157 Q CB -0.710 28.026 28.738 -0.003 0.000 0.903 157 Q HN 0.584 nan 8.270 nan 0.000 0.433 158 D N 0.799 121.197 120.400 -0.003 0.000 2.123 158 D HA -0.106 4.544 4.640 0.016 0.000 0.200 158 D C 1.402 177.700 176.300 -0.003 0.000 0.976 158 D CA 0.792 54.791 54.000 -0.003 0.000 0.831 158 D CB -0.121 40.678 40.800 -0.003 0.000 0.974 158 D HN 0.194 nan 8.370 nan 0.000 0.469 159 D N 0.222 120.621 120.400 -0.002 0.000 2.144 159 D HA -0.097 4.553 4.640 0.016 0.000 0.199 159 D C 2.235 178.533 176.300 -0.002 0.000 0.984 159 D CA 0.493 54.492 54.000 -0.002 0.000 0.834 159 D CB -0.089 40.710 40.800 -0.001 0.000 0.955 159 D HN 0.085 nan 8.370 nan 0.000 0.465 160 V N 1.003 120.915 119.914 -0.003 0.000 2.358 160 V HA -0.242 3.888 4.120 0.016 0.000 0.246 160 V C 2.535 178.626 176.094 -0.005 0.000 1.047 160 V CA 1.465 63.763 62.300 -0.004 0.000 1.035 160 V CB -0.465 31.355 31.823 -0.004 0.000 0.658 160 V HN 0.100 nan 8.190 nan 0.000 0.452 161 Q N 0.821 120.618 119.800 -0.005 0.000 2.135 161 Q HA -0.218 4.132 4.340 0.016 0.000 0.204 161 Q C 2.068 178.064 176.000 -0.007 0.000 0.981 161 Q CA 1.879 57.678 55.803 -0.007 0.000 0.856 161 Q CB -0.322 28.412 28.738 -0.006 0.000 0.902 161 Q HN 0.608 nan 8.270 nan 0.000 0.425 162 K N -0.432 119.965 120.400 -0.005 0.000 2.103 162 K HA -0.023 4.307 4.320 0.016 0.000 0.204 162 K C 2.126 178.723 176.600 -0.004 0.000 1.052 162 K CA 1.069 57.353 56.287 -0.004 0.000 0.945 162 K CB -0.119 32.379 32.500 -0.003 0.000 0.722 162 K HN 0.225 nan 8.250 nan 0.000 0.443 163 L N 0.901 122.122 121.223 -0.004 0.000 2.083 163 L HA -0.190 4.159 4.340 0.016 0.000 0.209 163 L C 2.300 179.166 176.870 -0.006 0.000 1.083 163 L CA 1.305 56.143 54.840 -0.004 0.000 0.752 163 L CB -0.683 41.374 42.059 -0.003 0.000 0.899 163 L HN 0.249 nan 8.230 nan 0.000 0.433 164 T N -1.096 113.453 114.554 -0.009 0.000 2.708 164 T HA -0.172 4.187 4.350 0.016 0.000 0.266 164 T C 1.408 176.099 174.700 -0.016 0.000 1.037 164 T CA 1.436 63.528 62.100 -0.013 0.000 1.146 164 T CB -0.255 68.605 68.868 -0.014 0.000 0.865 164 T HN 0.311 nan 8.240 nan 0.000 0.435 165 D N 1.576 121.969 120.400 -0.012 0.000 2.104 165 D HA -0.054 4.596 4.640 0.016 0.000 0.194 165 D C 2.366 178.660 176.300 -0.010 0.000 0.994 165 D CA 1.430 55.423 54.000 -0.012 0.000 0.830 165 D CB -0.576 40.219 40.800 -0.008 0.000 0.959 165 D HN 0.417 nan 8.370 nan 0.000 0.452 166 A N 0.748 123.564 122.820 -0.006 0.000 1.930 166 A HA 0.027 4.356 4.320 0.016 0.000 0.217 166 A C 2.268 179.850 177.584 -0.003 0.000 1.175 166 A CA 2.060 54.095 52.037 -0.003 0.000 0.627 166 A CB -0.581 18.419 19.000 0.001 0.000 0.815 166 A HN 0.240 nan 8.150 nan 0.000 0.443 167 A N -0.435 122.381 122.820 -0.008 0.000 1.897 167 A HA 0.002 4.332 4.320 0.016 0.000 0.215 167 A C 1.985 179.553 177.584 -0.026 0.000 1.181 167 A CA 1.542 53.573 52.037 -0.010 0.000 0.620 167 A CB -0.505 18.488 19.000 -0.013 0.000 0.821 167 A HN 0.383 nan 8.150 nan 0.000 0.443 168 I N 0.084 120.634 120.570 -0.034 0.000 2.286 168 I HA -0.206 3.974 4.170 0.016 0.000 0.248 168 I C 2.336 178.429 176.117 -0.040 0.000 1.115 168 I CA 1.754 63.023 61.300 -0.052 0.000 1.392 168 I CB -0.218 37.755 38.000 -0.046 0.000 1.065 168 I HN 0.400 nan 8.210 nan 0.000 0.418 169 K N 0.564 120.952 120.400 -0.020 0.000 2.097 169 K HA -0.223 4.107 4.320 0.016 0.000 0.206 169 K C 2.081 178.685 176.600 0.007 0.000 1.049 169 K CA 1.470 57.753 56.287 -0.007 0.000 0.933 169 K CB 0.005 32.504 32.500 -0.001 0.000 0.717 169 K HN 0.215 nan 8.250 nan 0.000 0.442 170 K N 0.450 120.858 120.400 0.013 0.000 2.057 170 K HA -0.082 4.248 4.320 0.016 0.000 0.206 170 K C 2.101 178.745 176.600 0.073 0.000 1.050 170 K CA 1.546 57.859 56.287 0.043 0.000 0.935 170 K CB -0.131 32.398 32.500 0.048 0.000 0.715 170 K HN 0.151 nan 8.250 nan 0.000 0.439 171 I N 1.494 122.074 120.570 0.017 0.000 2.163 171 I HA -0.280 3.900 4.170 0.016 0.000 0.243 171 I C 2.252 178.372 176.117 0.005 0.000 1.085 171 I CA 1.217 62.479 61.300 -0.062 0.000 1.347 171 I CB -0.205 37.588 38.000 -0.345 0.000 1.044 171 I HN 0.169 nan 8.210 nan 0.000 0.408 172 E N 0.941 121.131 120.200 -0.017 0.000 2.077 172 E HA -0.218 4.142 4.350 0.016 0.000 0.193 172 E C 2.343 178.978 176.600 0.059 0.000 0.989 172 E CA 1.546 57.953 56.400 0.010 0.000 0.800 172 E CB -0.384 29.313 29.700 -0.006 0.000 0.746 172 E HN 0.538 nan 8.360 nan 0.000 0.452 173 A N 1.566 124.423 122.820 0.063 0.000 1.898 173 A HA -0.021 4.309 4.320 0.016 0.000 0.216 173 A C 2.437 180.077 177.584 0.094 0.000 1.181 173 A CA 1.880 53.955 52.037 0.064 0.000 0.620 173 A CB -0.512 18.517 19.000 0.049 0.000 0.819 173 A HN 0.265 nan 8.150 nan 0.000 0.442 174 A N -0.471 122.443 122.820 0.157 0.000 1.933 174 A HA -0.005 4.325 4.320 0.016 0.000 0.218 174 A C 2.111 179.801 177.584 0.176 0.000 1.175 174 A CA 1.698 53.837 52.037 0.170 0.000 0.628 174 A CB -0.576 18.590 19.000 0.277 0.000 0.814 174 A HN 0.661 nan 8.150 nan 0.000 0.444 175 L N -0.100 121.286 121.223 0.272 0.000 1.994 175 L HA -0.054 4.296 4.340 0.016 0.000 0.208 175 L C 2.666 179.601 176.870 0.108 0.000 1.071 175 L CA 2.315 57.291 54.840 0.226 0.000 0.745 175 L CB -1.046 41.135 42.059 0.203 0.000 0.892 175 L HN 0.336 nan 8.230 nan 0.000 0.431 176 A N -0.658 122.209 122.820 0.079 0.000 1.883 176 A HA -0.247 4.083 4.320 0.016 0.000 0.217 176 A C 2.032 179.638 177.584 0.037 0.000 1.186 176 A CA 2.002 54.068 52.037 0.048 0.000 0.624 176 A CB -1.000 18.023 19.000 0.037 0.000 0.822 176 A HN 0.587 nan 8.150 nan 0.000 0.444 177 D N -0.516 119.905 120.400 0.036 0.000 2.149 177 D HA -0.162 4.488 4.640 0.016 0.000 0.198 177 D C 1.915 178.223 176.300 0.012 0.000 0.990 177 D CA 1.766 55.778 54.000 0.020 0.000 0.839 177 D CB -0.161 40.648 40.800 0.016 0.000 0.948 177 D HN 0.425 nan 8.370 nan 0.000 0.460 178 K N 1.456 121.865 120.400 0.015 0.000 2.025 178 K HA -0.112 4.218 4.320 0.016 0.000 0.207 178 K C 1.831 178.437 176.600 0.010 0.000 1.049 178 K CA 1.193 57.481 56.287 0.001 0.000 0.933 178 K CB -0.141 32.354 32.500 -0.009 0.000 0.714 178 K HN 0.105 nan 8.250 nan 0.000 0.438 179 E N -0.369 119.845 120.200 0.023 0.000 2.150 179 E HA -0.129 4.231 4.350 0.016 0.000 0.193 179 E C 1.904 178.511 176.600 0.013 0.000 0.985 179 E CA 0.920 57.332 56.400 0.020 0.000 0.814 179 E CB -0.150 29.566 29.700 0.026 0.000 0.752 179 E HN 0.436 nan 8.360 nan 0.000 0.466 180 A N 1.452 124.280 122.820 0.013 0.000 1.933 180 A HA -0.239 4.091 4.320 0.016 0.000 0.218 180 A C 2.026 179.613 177.584 0.004 0.000 1.175 180 A CA 1.422 53.464 52.037 0.009 0.000 0.628 180 A CB -0.332 18.673 19.000 0.009 0.000 0.814 180 A HN 0.206 nan 8.150 nan 0.000 0.444 181 E N -0.429 119.772 120.200 0.002 0.000 2.028 181 E HA -0.137 4.223 4.350 0.016 0.000 0.191 181 E C 1.864 178.463 176.600 -0.002 0.000 0.988 181 E CA 0.874 57.272 56.400 -0.002 0.000 0.799 181 E CB -0.115 29.580 29.700 -0.008 0.000 0.755 181 E HN 0.405 nan 8.360 nan 0.000 0.447 182 L N 0.568 121.790 121.223 -0.001 0.000 2.079 182 L HA -0.179 4.170 4.340 0.016 0.000 0.210 182 L C 2.459 179.329 176.870 0.001 0.000 1.081 182 L CA 1.606 56.446 54.840 -0.000 0.000 0.752 182 L CB -0.827 41.234 42.059 0.003 0.000 0.896 182 L HN 0.394 nan 8.230 nan 0.000 0.433 183 M N -1.498 118.104 119.600 0.003 0.000 2.556 183 M HA -0.092 4.398 4.480 0.016 0.000 0.245 183 M C 1.991 178.292 176.300 0.002 0.000 1.128 183 M CA 0.486 55.788 55.300 0.003 0.000 1.069 183 M CB 0.092 32.696 32.600 0.005 0.000 1.469 183 M HN 0.207 nan 8.290 nan 0.000 0.494 184 Q N 1.019 120.819 119.800 0.001 0.000 1.891 184 Q HA -0.120 4.230 4.340 0.016 0.000 0.214 184 Q C 0.586 176.585 176.000 -0.001 0.000 0.995 184 Q CA 2.070 57.873 55.803 -0.000 0.000 0.866 184 Q CB -0.464 28.273 28.738 -0.002 0.000 0.931 184 Q HN 0.394 nan 8.270 nan 0.000 0.422 185 F N 0.000 119.949 119.950 -0.002 0.000 2.286 185 F HA 0.000 4.537 4.527 0.016 0.000 0.279 185 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 185 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574