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 3ofz_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.644 177.584 0.100 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 K N -3.023 117.425 120.400 0.079 0.000 10.669 2 K HA -0.226 4.094 4.320 -0.000 0.000 0.523 2 K C 1.014 177.715 176.600 0.168 0.000 0.380 2 K CA 2.479 58.833 56.287 0.111 0.000 1.946 2 K CB -1.770 30.795 32.500 0.108 0.000 0.755 2 K HN 1.090 nan 8.250 nan 0.000 1.190 3 L N 1.360 122.708 121.223 0.208 0.000 2.068 3 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 3 L C 2.458 179.419 176.870 0.152 0.000 1.076 3 L CA 2.535 57.581 54.840 0.343 0.000 0.753 3 L CB -1.425 40.930 42.059 0.493 0.000 0.910 3 L HN 0.609 nan 8.230 nan 0.000 0.439 4 H N 0.632 119.375 119.070 -0.545 0.000 2.265 4 H HA -0.202 4.354 4.556 -0.000 0.000 0.293 4 H C 1.759 176.872 175.328 -0.358 0.000 1.089 4 H CA 2.192 57.495 56.048 -1.242 0.000 1.244 4 H CB 0.002 29.027 29.762 -1.229 0.000 1.355 4 H HN 0.332 nan 8.280 nan 0.000 0.485 5 D N -0.224 120.217 120.400 0.068 0.000 2.106 5 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 5 D C 2.150 178.530 176.300 0.134 0.000 0.997 5 D CA 1.474 55.532 54.000 0.098 0.000 0.834 5 D CB -1.048 39.787 40.800 0.058 0.000 0.956 5 D HN 0.463 nan 8.370 nan 0.000 0.448 6 Y N 0.340 120.684 120.300 0.073 0.000 2.283 6 Y HA -0.340 4.210 4.550 -0.000 0.000 0.285 6 Y C 2.188 178.113 175.900 0.042 0.000 1.176 6 Y CA 1.426 59.569 58.100 0.073 0.000 1.229 6 Y CB -0.441 38.102 38.460 0.138 0.000 0.975 6 Y HN 0.083 nan 8.280 nan 0.000 0.537 7 Y N 0.773 121.070 120.300 -0.005 0.000 2.314 7 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 7 Y C 1.845 177.669 175.900 -0.128 0.000 1.129 7 Y CA 1.315 59.359 58.100 -0.094 0.000 1.201 7 Y CB -0.104 38.384 38.460 0.047 0.000 0.999 7 Y HN -0.042 nan 8.280 nan 0.000 0.541 8 K N 0.632 121.002 120.400 -0.049 0.000 2.027 8 K HA -0.054 4.265 4.320 -0.000 0.000 0.215 8 K C 0.094 176.580 176.600 -0.190 0.000 1.027 8 K CA 0.767 57.001 56.287 -0.088 0.000 0.967 8 K CB -1.296 31.243 32.500 0.065 0.000 0.867 8 K HN 0.333 nan 8.250 nan 0.000 0.449 9 D N 3.381 123.707 120.400 -0.122 0.000 2.433 9 D HA -0.022 4.618 4.640 -0.000 0.000 0.274 9 D C -0.429 175.709 176.300 -0.270 0.000 1.344 9 D CA 0.618 54.530 54.000 -0.145 0.000 0.989 9 D CB -0.222 40.530 40.800 -0.079 0.000 1.116 9 D HN 0.229 nan 8.370 nan 0.000 0.533 10 E N 0.080 120.094 120.200 -0.309 0.000 7.835 10 E HA -0.161 4.189 4.350 -0.000 0.000 0.463 10 E C 0.182 176.427 176.600 -0.591 0.000 0.612 10 E CA 0.216 56.349 56.400 -0.444 0.000 1.100 10 E CB -0.323 29.034 29.700 -0.571 0.000 0.976 10 E HN 0.337 nan 8.360 nan 0.000 0.262 11 V N -0.680 118.925 119.914 -0.515 0.000 0.553 11 V HA -0.393 3.727 4.120 -0.000 0.000 0.092 11 V C 1.498 177.338 176.094 -0.424 0.000 2.050 11 V CA 2.177 64.172 62.300 -0.508 0.000 3.489 11 V CB -1.752 29.655 31.823 -0.693 0.000 0.781 11 V HN 0.791 nan 8.190 nan 0.000 0.813 12 V N 1.175 120.752 119.914 -0.562 0.000 2.270 12 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 12 V C 2.429 178.406 176.094 -0.197 0.000 1.043 12 V CA 3.694 65.773 62.300 -0.369 0.000 1.014 12 V CB -0.469 31.122 31.823 -0.386 0.000 0.645 12 V HN 0.850 nan 8.190 nan 0.000 0.447 13 K N 0.933 121.206 120.400 -0.213 0.000 2.052 13 K HA -0.293 4.027 4.320 -0.000 0.000 0.215 13 K C 2.269 178.777 176.600 -0.153 0.000 1.053 13 K CA 2.610 58.803 56.287 -0.158 0.000 0.934 13 K CB -0.842 31.557 32.500 -0.168 0.000 0.717 13 K HN 0.423 nan 8.250 nan 0.000 0.450 14 K N 0.502 120.789 120.400 -0.189 0.000 2.032 14 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 14 K C 2.189 178.696 176.600 -0.155 0.000 1.048 14 K CA 1.990 58.176 56.287 -0.168 0.000 0.927 14 K CB -0.393 31.999 32.500 -0.180 0.000 0.712 14 K HN 0.376 nan 8.250 nan 0.000 0.441 15 L N 0.132 121.290 121.223 -0.108 0.000 2.209 15 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 15 L C 2.579 179.405 176.870 -0.073 0.000 1.094 15 L CA 0.307 55.123 54.840 -0.039 0.000 0.790 15 L CB -0.322 41.840 42.059 0.171 0.000 0.932 15 L HN 0.081 nan 8.230 nan 0.000 0.447 16 M N -0.034 119.545 119.600 -0.035 0.000 2.106 16 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 16 M C 2.569 178.778 176.300 -0.152 0.000 1.068 16 M CA 2.547 57.822 55.300 -0.042 0.000 1.100 16 M CB -1.340 31.257 32.600 -0.004 0.000 1.351 16 M HN 0.481 nan 8.290 nan 0.000 0.404 17 T N -2.463 111.991 114.554 -0.166 0.000 2.942 17 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 17 T C 1.670 176.202 174.700 -0.281 0.000 1.062 17 T CA 0.948 62.938 62.100 -0.182 0.000 1.139 17 T CB -0.194 68.584 68.868 -0.150 0.000 0.883 17 T HN 0.388 nan 8.240 nan 0.000 0.468 18 E N 0.129 120.083 120.200 -0.409 0.000 2.118 18 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 18 E C 0.913 176.968 176.600 -0.908 0.000 0.992 18 E CA 1.273 57.237 56.400 -0.727 0.000 0.804 18 E CB -0.131 28.951 29.700 -1.029 0.000 0.741 18 E HN 0.743 nan 8.360 nan 0.000 0.458 19 F N -0.023 119.701 119.950 -0.376 0.000 2.798 19 F HA 0.085 4.612 4.527 -0.000 0.000 0.328 19 F C -0.012 175.490 175.800 -0.497 0.000 1.098 19 F CA -0.388 57.309 58.000 -0.504 0.000 1.172 19 F CB 0.262 38.743 39.000 -0.866 0.000 1.072 19 F HN -0.133 nan 8.300 nan 0.000 0.555 20 N N 0.483 119.029 118.700 -0.255 0.000 2.725 20 N HA -0.328 4.412 4.740 -0.000 0.000 0.280 20 N C -0.932 174.536 175.510 -0.070 0.000 1.017 20 N CA 0.526 53.490 53.050 -0.142 0.000 0.813 20 N CB -2.389 36.053 38.487 -0.074 0.000 0.931 20 N HN 0.269 nan 8.380 nan 0.000 0.570 21 Y N 0.284 120.633 120.300 0.082 0.000 2.457 21 Y HA 0.106 4.656 4.550 -0.000 0.000 0.341 21 Y C 2.027 177.945 175.900 0.031 0.000 1.240 21 Y CA -0.476 57.656 58.100 0.054 0.000 1.437 21 Y CB 0.226 38.718 38.460 0.053 0.000 1.328 21 Y HN 0.355 nan 8.280 nan 0.000 0.588 22 N N -0.290 118.527 118.700 0.195 0.000 2.270 22 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 22 N C -0.073 175.494 175.510 0.095 0.000 1.016 22 N CA 0.839 53.952 53.050 0.106 0.000 0.870 22 N CB 0.135 38.664 38.487 0.072 0.000 0.979 22 N HN 0.331 nan 8.380 nan 0.000 0.431 23 S N -0.230 115.535 115.700 0.109 0.000 2.557 23 S HA 0.204 4.674 4.470 -0.000 0.000 0.291 23 S C 1.001 175.651 174.600 0.083 0.000 1.116 23 S CA -0.828 57.415 58.200 0.071 0.000 0.992 23 S CB 1.580 64.799 63.200 0.032 0.000 1.028 23 S HN 0.115 nan 8.310 nan 0.000 0.484 24 V N 5.894 125.855 119.914 0.079 0.000 2.313 24 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 24 V C 1.909 178.037 176.094 0.056 0.000 1.070 24 V CA 2.158 64.507 62.300 0.081 0.000 1.057 24 V CB -0.809 31.050 31.823 0.060 0.000 0.653 24 V HN 0.907 nan 8.190 nan 0.000 0.450 25 M N -0.334 119.284 119.600 0.030 0.000 2.426 25 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 25 M C 2.236 178.503 176.300 -0.055 0.000 1.068 25 M CA 2.118 57.423 55.300 0.008 0.000 1.066 25 M CB -1.261 31.341 32.600 0.003 0.000 1.399 25 M HN 0.684 nan 8.290 nan 0.000 0.449 26 Q N -0.243 119.484 119.800 -0.121 0.000 2.425 26 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 26 Q C 0.189 175.831 176.000 -0.596 0.000 0.933 26 Q CA -0.130 55.457 55.803 -0.360 0.000 0.939 26 Q CB 0.620 29.113 28.738 -0.409 0.000 1.044 26 Q HN 0.194 nan 8.270 nan 0.000 0.513 27 V N 3.079 122.878 119.914 -0.192 0.000 2.585 27 V HA 0.096 4.216 4.120 -0.000 0.000 0.296 27 V C -2.162 173.964 176.094 0.053 0.000 1.035 27 V CA -1.619 60.704 62.300 0.039 0.000 1.084 27 V CB 0.811 32.749 31.823 0.191 0.000 0.953 27 V HN 0.217 nan 8.190 nan 0.000 0.483 28 P HA 0.103 nan 4.420 nan 0.000 0.266 28 P C -1.061 176.384 177.300 0.242 0.000 1.186 28 P CA 0.386 63.553 63.100 0.112 0.000 0.767 28 P CB 0.225 32.015 31.700 0.149 0.000 0.820 29 R N 0.549 121.136 120.500 0.146 0.000 2.771 29 R HA 0.656 4.996 4.340 -0.000 0.000 0.274 29 R C -1.384 174.900 176.300 -0.027 0.000 0.987 29 R CA -1.230 54.926 56.100 0.093 0.000 0.908 29 R CB 1.009 31.314 30.300 0.009 0.000 1.213 29 R HN 0.191 nan 8.270 nan 0.000 0.468 30 V N 2.879 122.716 119.914 -0.127 0.000 2.387 30 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 30 V C 1.080 176.959 176.094 -0.358 0.000 1.054 30 V CA 0.336 62.462 62.300 -0.289 0.000 0.967 30 V CB 0.688 32.178 31.823 -0.554 0.000 1.036 30 V HN 1.031 nan 8.190 nan 0.000 0.481 31 E N 5.944 125.996 120.200 -0.248 0.000 2.014 31 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 31 E C 0.516 176.960 176.600 -0.259 0.000 0.980 31 E CA 0.925 57.204 56.400 -0.202 0.000 0.807 31 E CB 0.260 29.886 29.700 -0.125 0.000 0.770 31 E HN 0.811 nan 8.360 nan 0.000 0.451 32 K N -0.546 119.699 120.400 -0.259 0.000 2.532 32 K HA 0.458 4.778 4.320 -0.000 0.000 0.265 32 K C -1.292 175.144 176.600 -0.274 0.000 0.948 32 K CA -0.697 55.432 56.287 -0.264 0.000 0.842 32 K CB 1.485 33.878 32.500 -0.178 0.000 1.392 32 K HN -0.016 nan 8.250 nan 0.000 0.436 33 I N 2.570 122.964 120.570 -0.294 0.000 2.420 33 I HA 0.179 4.349 4.170 -0.000 0.000 0.282 33 I C -0.755 175.213 176.117 -0.249 0.000 1.019 33 I CA -0.697 60.444 61.300 -0.265 0.000 1.130 33 I CB 2.115 39.932 38.000 -0.306 0.000 1.262 33 I HN 0.709 nan 8.210 nan 0.000 0.454 34 T N 5.498 119.941 114.554 -0.186 0.000 2.738 34 T HA 0.603 4.953 4.350 -0.000 0.000 0.298 34 T C -0.392 174.210 174.700 -0.165 0.000 0.962 34 T CA -0.757 61.240 62.100 -0.171 0.000 0.972 34 T CB 0.498 69.290 68.868 -0.125 0.000 0.928 34 T HN 0.263 nan 8.240 nan 0.000 0.474 35 L N 1.626 122.725 121.223 -0.207 0.000 2.296 35 L HA 0.822 5.162 4.340 -0.000 0.000 0.286 35 L C -0.277 176.513 176.870 -0.132 0.000 1.023 35 L CA -1.074 53.663 54.840 -0.171 0.000 0.812 35 L CB 0.584 42.499 42.059 -0.239 0.000 1.223 35 L HN 0.690 nan 8.230 nan 0.000 0.421 36 N N 2.820 121.463 118.700 -0.094 0.000 2.262 36 N HA 0.682 5.422 4.740 -0.000 0.000 0.295 36 N C -0.153 175.319 175.510 -0.064 0.000 1.161 36 N CA -0.766 52.235 53.050 -0.082 0.000 0.767 36 N CB 1.861 40.300 38.487 -0.079 0.000 1.499 36 N HN 0.705 nan 8.380 nan 0.000 0.476 37 M N 0.791 120.352 119.600 -0.064 0.000 2.999 37 M HA 0.346 4.826 4.480 -0.000 0.000 0.246 37 M C 0.454 176.717 176.300 -0.062 0.000 1.478 37 M CA 0.496 55.765 55.300 -0.052 0.000 1.243 37 M CB -0.172 32.398 32.600 -0.049 0.000 1.213 37 M HN 0.800 nan 8.290 nan 0.000 0.564 38 G N 2.026 110.782 108.800 -0.074 0.000 2.487 38 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.243 38 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.243 38 G C 0.359 175.208 174.900 -0.085 0.000 0.918 38 G CA 0.286 45.334 45.100 -0.088 0.000 1.260 38 G HN 0.305 nan 8.290 nan 0.000 0.408 39 V N 3.166 123.027 119.914 -0.088 0.000 2.332 39 V HA 0.119 4.239 4.120 -0.000 0.000 0.248 39 V C 2.832 178.877 176.094 -0.082 0.000 1.055 39 V CA 3.882 66.134 62.300 -0.079 0.000 1.038 39 V CB -0.725 31.046 31.823 -0.087 0.000 0.651 39 V HN 2.757 nan 8.190 nan 0.000 0.450 40 G N -0.799 107.938 108.800 -0.106 0.000 2.451 40 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.253 40 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.253 40 G C 0.815 175.674 174.900 -0.068 0.000 1.033 40 G CA 0.771 45.811 45.100 -0.100 0.000 0.633 40 G HN 0.566 nan 8.290 nan 0.000 0.537 41 E N 0.045 120.209 120.200 -0.060 0.000 2.498 41 E HA 0.456 4.806 4.350 -0.000 0.000 0.203 41 E C 2.329 178.904 176.600 -0.042 0.000 1.013 41 E CA 0.694 57.075 56.400 -0.031 0.000 0.927 41 E CB 0.094 29.782 29.700 -0.018 0.000 1.012 41 E HN 0.736 nan 8.360 nan 0.000 0.482 42 A N 1.666 124.430 122.820 -0.094 0.000 2.216 42 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 42 A C 2.119 179.632 177.584 -0.118 0.000 1.160 42 A CA 0.466 52.434 52.037 -0.115 0.000 0.725 42 A CB -0.962 17.936 19.000 -0.171 0.000 0.784 42 A HN 0.358 nan 8.150 nan 0.000 0.472 43 I N -3.457 117.061 120.570 -0.088 0.000 2.454 43 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 43 I C 2.024 178.264 176.117 0.205 0.000 1.156 43 I CA 1.462 62.851 61.300 0.148 0.000 1.433 43 I CB -0.467 37.670 38.000 0.228 0.000 1.082 43 I HN 0.231 nan 8.210 nan 0.000 0.432 44 A N 0.295 123.171 122.820 0.093 0.000 1.988 44 A HA 0.152 4.472 4.320 -0.000 0.000 0.198 44 A C 0.471 178.083 177.584 0.047 0.000 1.507 44 A CA 0.042 52.123 52.037 0.074 0.000 0.901 44 A CB -0.003 19.029 19.000 0.052 0.000 1.007 44 A HN 0.262 nan 8.150 nan 0.000 0.502 45 D N 1.554 121.968 120.400 0.022 0.000 2.522 45 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 45 D C 1.149 177.446 176.300 -0.005 0.000 1.149 45 D CA -0.155 53.849 54.000 0.007 0.000 0.981 45 D CB 1.014 41.811 40.800 -0.004 0.000 1.041 45 D HN 0.364 nan 8.370 nan 0.000 0.518 46 K N 2.059 122.465 120.400 0.011 0.000 2.280 46 K HA -0.209 4.111 4.320 -0.000 0.000 0.202 46 K C 1.357 177.950 176.600 -0.013 0.000 1.047 46 K CA 1.025 57.313 56.287 0.002 0.000 0.942 46 K CB 0.098 32.618 32.500 0.033 0.000 0.739 46 K HN 0.237 nan 8.250 nan 0.000 0.457 47 K N 0.456 120.851 120.400 -0.009 0.000 2.243 47 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 47 K C 2.087 178.674 176.600 -0.021 0.000 1.051 47 K CA 0.134 56.413 56.287 -0.013 0.000 0.970 47 K CB -0.013 32.482 32.500 -0.008 0.000 0.755 47 K HN 0.054 nan 8.250 nan 0.000 0.465 48 L N 1.761 122.970 121.223 -0.024 0.000 1.971 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 48 L C 2.109 178.957 176.870 -0.038 0.000 1.072 48 L CA 1.495 56.318 54.840 -0.029 0.000 0.758 48 L CB -0.847 41.194 42.059 -0.029 0.000 0.889 48 L HN 0.263 nan 8.230 nan 0.000 0.433 49 L N -0.115 121.078 121.223 -0.050 0.000 1.997 49 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 49 L C 2.084 178.926 176.870 -0.048 0.000 1.074 49 L CA 2.254 57.058 54.840 -0.060 0.000 0.763 49 L CB -1.245 40.767 42.059 -0.080 0.000 0.890 49 L HN 0.382 nan 8.230 nan 0.000 0.434 50 D N -0.569 119.808 120.400 -0.039 0.000 2.203 50 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 50 D C 1.929 178.210 176.300 -0.031 0.000 0.997 50 D CA 1.166 55.147 54.000 -0.032 0.000 0.863 50 D CB -0.231 40.555 40.800 -0.024 0.000 0.928 50 D HN 0.449 nan 8.370 nan 0.000 0.458 51 N N 0.049 118.730 118.700 -0.030 0.000 2.132 51 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 51 N C 1.833 177.325 175.510 -0.030 0.000 1.038 51 N CA 1.204 54.237 53.050 -0.028 0.000 0.846 51 N CB -0.536 37.934 38.487 -0.027 0.000 1.012 51 N HN 0.128 nan 8.380 nan 0.000 0.429 52 A N 1.549 124.349 122.820 -0.034 0.000 1.915 52 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 52 A C 2.371 179.929 177.584 -0.042 0.000 1.198 52 A CA 2.561 54.576 52.037 -0.036 0.000 0.647 52 A CB -1.131 17.844 19.000 -0.042 0.000 0.825 52 A HN 0.374 nan 8.150 nan 0.000 0.456 53 A N -0.245 122.548 122.820 -0.045 0.000 1.837 53 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 53 A C 2.593 180.150 177.584 -0.044 0.000 1.210 53 A CA 2.978 54.986 52.037 -0.048 0.000 0.632 53 A CB -1.484 17.489 19.000 -0.045 0.000 0.843 53 A HN 1.458 nan 8.150 nan 0.000 0.448 54 A N -0.806 121.992 122.820 -0.036 0.000 2.042 54 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 54 A C 1.746 179.311 177.584 -0.032 0.000 1.167 54 A CA 2.368 54.386 52.037 -0.031 0.000 0.649 54 A CB -0.771 18.214 19.000 -0.024 0.000 0.809 54 A HN 0.565 nan 8.150 nan 0.000 0.457 55 D N -0.190 120.189 120.400 -0.034 0.000 2.077 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 55 D C 1.971 178.234 176.300 -0.062 0.000 0.986 55 D CA 0.917 54.897 54.000 -0.034 0.000 0.829 55 D CB -0.391 40.397 40.800 -0.021 0.000 0.983 55 D HN 0.385 nan 8.370 nan 0.000 0.453 56 L N 0.699 121.878 121.223 -0.074 0.000 2.129 56 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 56 L C 2.415 179.229 176.870 -0.094 0.000 1.087 56 L CA 1.083 55.860 54.840 -0.105 0.000 0.757 56 L CB -0.486 41.513 42.059 -0.100 0.000 0.896 56 L HN 0.001 nan 8.230 nan 0.000 0.434 57 A N 0.290 123.070 122.820 -0.067 0.000 1.859 57 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 57 A C 2.401 179.958 177.584 -0.045 0.000 1.209 57 A CA 2.410 54.416 52.037 -0.051 0.000 0.639 57 A CB -0.867 18.111 19.000 -0.037 0.000 0.835 57 A HN 0.451 nan 8.150 nan 0.000 0.450 58 A N -1.107 121.688 122.820 -0.040 0.000 2.119 58 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 58 A C 1.967 179.528 177.584 -0.039 0.000 1.152 58 A CA 1.086 53.107 52.037 -0.026 0.000 0.708 58 A CB -0.506 18.488 19.000 -0.011 0.000 0.805 58 A HN 0.533 nan 8.150 nan 0.000 0.460 59 I N -0.089 120.425 120.570 -0.093 0.000 2.584 59 I HA -0.031 4.139 4.170 -0.000 0.000 0.255 59 I C 1.235 177.334 176.117 -0.029 0.000 1.145 59 I CA 0.797 61.994 61.300 -0.171 0.000 1.462 59 I CB -0.083 37.658 38.000 -0.432 0.000 1.102 59 I HN 0.387 nan 8.210 nan 0.000 0.433 60 S N 0.365 116.034 115.700 -0.052 0.000 2.537 60 S HA 0.490 4.960 4.470 -0.000 0.000 0.301 60 S C 1.125 175.716 174.600 -0.016 0.000 1.092 60 S CA -0.164 58.016 58.200 -0.035 0.000 1.048 60 S CB 1.798 64.897 63.200 -0.167 0.000 1.053 60 S HN 0.314 nan 8.310 nan 0.000 0.501 61 G N 1.715 110.522 108.800 0.012 0.000 2.759 61 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 61 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 61 G C 0.630 175.525 174.900 -0.008 0.000 1.173 61 G CA 1.395 46.502 45.100 0.013 0.000 0.770 61 G HN 0.745 nan 8.290 nan 0.000 0.626 62 Q N -1.799 117.983 119.800 -0.029 0.000 3.232 62 Q HA 0.312 4.652 4.340 -0.000 0.000 0.348 62 Q C -0.619 175.355 176.000 -0.044 0.000 0.877 62 Q CA -0.810 54.975 55.803 -0.030 0.000 0.835 62 Q CB 0.953 29.676 28.738 -0.024 0.000 1.450 62 Q HN 0.260 nan 8.270 nan 0.000 0.471 63 K N 2.493 122.869 120.400 -0.039 0.000 2.349 63 K HA 0.258 4.578 4.320 -0.000 0.000 0.289 63 K C -2.232 174.338 176.600 -0.050 0.000 1.064 63 K CA -1.143 55.120 56.287 -0.040 0.000 0.947 63 K CB 0.204 32.686 32.500 -0.031 0.000 1.007 63 K HN 0.138 nan 8.250 nan 0.000 0.478 64 P HA -0.069 nan 4.420 nan 0.000 0.267 64 P C -0.873 176.394 177.300 -0.055 0.000 1.200 64 P CA -0.218 62.843 63.100 -0.064 0.000 0.772 64 P CB 0.412 32.073 31.700 -0.065 0.000 0.855 65 L N 4.147 125.335 121.223 -0.059 0.000 2.287 65 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 65 L C -0.121 176.717 176.870 -0.053 0.000 1.022 65 L CA -0.769 54.041 54.840 -0.051 0.000 0.814 65 L CB 0.268 42.297 42.059 -0.050 0.000 1.217 65 L HN 0.278 nan 8.230 nan 0.000 0.420 66 I N 2.543 123.084 120.570 -0.047 0.000 2.517 66 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 66 I C 0.267 176.354 176.117 -0.050 0.000 1.106 66 I CA -0.081 61.188 61.300 -0.052 0.000 1.402 66 I CB 0.828 38.799 38.000 -0.049 0.000 1.399 66 I HN 0.797 nan 8.210 nan 0.000 0.535 67 T N 3.310 117.829 114.554 -0.058 0.000 2.738 67 T HA 0.451 4.801 4.350 -0.000 0.000 0.298 67 T C 0.145 174.813 174.700 -0.053 0.000 0.962 67 T CA -0.938 61.131 62.100 -0.052 0.000 0.972 67 T CB 0.946 69.780 68.868 -0.057 0.000 0.928 67 T HN 0.633 nan 8.240 nan 0.000 0.474 68 K N 2.428 122.809 120.400 -0.032 0.000 2.181 68 K HA 0.556 4.876 4.320 -0.000 0.000 0.239 68 K C 0.514 177.107 176.600 -0.012 0.000 1.073 68 K CA -0.280 55.998 56.287 -0.016 0.000 0.839 68 K CB -0.002 32.506 32.500 0.014 0.000 1.116 68 K HN 0.861 nan 8.250 nan 0.000 0.518 69 A N 1.053 123.887 122.820 0.022 0.000 2.310 69 A HA 0.163 4.483 4.320 -0.000 0.000 0.300 69 A C 1.211 178.814 177.584 0.031 0.000 1.269 69 A CA -0.217 51.838 52.037 0.030 0.000 0.909 69 A CB -0.157 18.892 19.000 0.080 0.000 1.144 69 A HN 0.747 nan 8.150 nan 0.000 0.540 70 R N 0.844 121.352 120.500 0.014 0.000 2.133 70 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 70 R C 0.259 176.573 176.300 0.023 0.000 1.151 70 R CA 2.160 58.268 56.100 0.013 0.000 0.971 70 R CB -0.021 30.282 30.300 0.004 0.000 0.866 70 R HN 0.533 nan 8.270 nan 0.000 0.447 71 K N -1.320 119.101 120.400 0.035 0.000 2.587 71 K HA 0.200 4.520 4.320 -0.000 0.000 0.276 71 K C -1.900 174.734 176.600 0.056 0.000 0.956 71 K CA -0.523 55.787 56.287 0.039 0.000 0.857 71 K CB 2.102 34.622 32.500 0.033 0.000 1.431 71 K HN -0.053 nan 8.250 nan 0.000 0.420 72 S N 1.596 117.326 115.700 0.051 0.000 2.489 72 S HA 0.668 5.138 4.470 -0.000 0.000 0.277 72 S C -0.812 173.824 174.600 0.060 0.000 1.230 72 S CA -0.255 57.981 58.200 0.060 0.000 1.053 72 S CB -0.107 63.117 63.200 0.040 0.000 0.955 72 S HN 0.502 nan 8.310 nan 0.000 0.488 73 V N 2.385 122.348 119.914 0.083 0.000 2.971 73 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 73 V C 0.703 176.833 176.094 0.059 0.000 1.130 73 V CA -0.488 61.854 62.300 0.070 0.000 0.964 73 V CB 0.970 32.849 31.823 0.093 0.000 1.029 73 V HN 0.804 nan 8.190 nan 0.000 0.427 74 A N 2.600 125.425 122.820 0.009 0.000 1.929 74 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 74 A C 2.169 179.711 177.584 -0.070 0.000 1.176 74 A CA 1.911 53.938 52.037 -0.017 0.000 0.628 74 A CB -1.187 17.794 19.000 -0.031 0.000 0.816 74 A HN 1.785 nan 8.150 nan 0.000 0.444 75 G N -0.472 108.228 108.800 -0.168 0.000 2.624 75 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 75 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 75 G C 1.108 175.714 174.900 -0.490 0.000 1.169 75 G CA 1.511 46.350 45.100 -0.434 0.000 0.771 75 G HN 0.549 nan 8.290 nan 0.000 0.598 76 F N -0.006 119.956 119.950 0.020 0.000 2.653 76 F HA 0.365 4.892 4.527 -0.000 0.000 0.304 76 F C 0.988 176.811 175.800 0.039 0.000 1.092 76 F CA -0.042 57.973 58.000 0.025 0.000 1.279 76 F CB 0.521 39.534 39.000 0.021 0.000 1.044 76 F HN -0.005 nan 8.300 nan 0.000 0.564 77 K N 1.126 121.616 120.400 0.151 0.000 3.263 77 K HA -0.170 4.150 4.320 -0.000 0.000 0.277 77 K C -0.557 176.143 176.600 0.167 0.000 1.207 77 K CA 0.533 56.893 56.287 0.122 0.000 0.818 77 K CB -2.445 30.123 32.500 0.113 0.000 1.313 77 K HN 0.474 nan 8.250 nan 0.000 0.512 78 I N -2.195 118.486 120.570 0.185 0.000 2.436 78 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 78 I C 0.225 176.437 176.117 0.158 0.000 1.010 78 I CA -1.092 60.354 61.300 0.243 0.000 1.098 78 I CB 1.756 39.898 38.000 0.237 0.000 1.266 78 I HN 0.030 nan 8.210 nan 0.000 0.434 79 R N 3.743 124.309 120.500 0.110 0.000 2.560 79 R HA 0.213 4.553 4.340 -0.000 0.000 0.270 79 R C -0.042 176.311 176.300 0.088 0.000 1.074 79 R CA -0.567 55.546 56.100 0.022 0.000 1.140 79 R CB 1.044 31.270 30.300 -0.123 0.000 1.073 79 R HN 0.718 nan 8.270 nan 0.000 0.527 80 Q N 1.261 121.092 119.800 0.052 0.000 2.311 80 Q HA 0.076 4.416 4.340 -0.000 0.000 0.272 80 Q C 0.047 176.086 176.000 0.066 0.000 1.012 80 Q CA 1.326 57.164 55.803 0.059 0.000 0.891 80 Q CB 0.924 29.682 28.738 0.034 0.000 1.201 80 Q HN 0.951 nan 8.270 nan 0.000 0.391 81 G N 4.182 113.031 108.800 0.083 0.000 2.142 81 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.225 81 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.225 81 G C -0.522 174.473 174.900 0.158 0.000 1.015 81 G CA 0.158 45.309 45.100 0.083 0.000 0.716 81 G HN 0.692 nan 8.290 nan 0.000 0.508 82 Y N 1.641 121.940 120.300 -0.001 0.000 2.331 82 Y HA 0.494 5.044 4.550 -0.000 0.000 0.338 82 Y C -1.836 174.060 175.900 -0.007 0.000 0.976 82 Y CA -2.853 55.246 58.100 -0.002 0.000 1.137 82 Y CB 1.884 40.347 38.460 0.005 0.000 1.172 82 Y HN 0.072 nan 8.280 nan 0.000 0.478 83 P HA -0.085 nan 4.420 nan 0.000 0.252 83 P C -0.258 176.819 177.300 -0.372 0.000 1.183 83 P CA 0.575 63.556 63.100 -0.197 0.000 0.973 83 P CB 0.388 32.009 31.700 -0.131 0.000 0.990 84 I N 2.661 123.076 120.570 -0.257 0.000 3.326 84 I HA 0.549 4.719 4.170 -0.000 0.000 0.336 84 I C 0.231 176.252 176.117 -0.160 0.000 1.543 84 I CA -0.489 60.660 61.300 -0.251 0.000 1.013 84 I CB 0.136 38.004 38.000 -0.220 0.000 1.468 84 I HN 0.480 nan 8.210 nan 0.000 0.515 85 G N 0.733 109.452 108.800 -0.136 0.000 2.353 85 G HA2 0.412 4.372 3.960 -0.000 0.000 0.308 85 G HA3 0.412 4.372 3.960 -0.000 0.000 0.308 85 G C -1.357 173.491 174.900 -0.088 0.000 1.418 85 G CA -0.282 44.755 45.100 -0.104 0.000 0.966 85 G HN 0.674 nan 8.290 nan 0.000 0.638 86 C N -0.265 118.988 119.300 -0.079 0.000 2.985 86 C HA 1.004 5.464 4.460 -0.000 0.000 0.314 86 C C -0.501 174.443 174.990 -0.076 0.000 1.215 86 C CA -0.877 58.098 59.018 -0.073 0.000 1.414 86 C CB 1.225 28.924 27.740 -0.068 0.000 1.842 86 C HN 1.420 nan 8.230 nan 0.000 0.477 87 K N 1.061 121.415 120.400 -0.078 0.000 2.439 87 K HA 0.939 5.259 4.320 -0.000 0.000 0.260 87 K C -1.996 174.546 176.600 -0.098 0.000 1.032 87 K CA -0.734 55.500 56.287 -0.089 0.000 0.882 87 K CB 2.321 34.770 32.500 -0.084 0.000 1.420 87 K HN 0.677 nan 8.250 nan 0.000 0.455 88 V N 1.336 121.178 119.914 -0.121 0.000 2.653 88 V HA 0.248 4.368 4.120 -0.000 0.000 0.298 88 V C -1.265 174.733 176.094 -0.160 0.000 1.097 88 V CA -0.661 61.557 62.300 -0.136 0.000 0.908 88 V CB 2.198 33.926 31.823 -0.158 0.000 1.024 88 V HN 0.946 nan 8.190 nan 0.000 0.435 89 T N 6.614 121.087 114.554 -0.136 0.000 2.771 89 T HA 0.588 4.938 4.350 -0.000 0.000 0.291 89 T C -0.565 174.040 174.700 -0.158 0.000 0.954 89 T CA -0.344 61.670 62.100 -0.142 0.000 1.045 89 T CB 0.930 69.733 68.868 -0.108 0.000 0.917 89 T HN 0.172 nan 8.240 nan 0.000 0.484 90 L N 4.480 125.582 121.223 -0.201 0.000 2.313 90 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 90 L C 0.485 177.229 176.870 -0.209 0.000 1.013 90 L CA -0.112 54.600 54.840 -0.213 0.000 0.816 90 L CB 1.150 43.029 42.059 -0.301 0.000 1.236 90 L HN 0.629 nan 8.230 nan 0.000 0.419 91 R N 0.864 121.273 120.500 -0.151 0.000 3.176 91 R HA 0.717 5.057 4.340 -0.000 0.000 0.247 91 R C 0.470 176.735 176.300 -0.059 0.000 1.382 91 R CA -0.608 55.410 56.100 -0.136 0.000 1.040 91 R CB 0.041 30.292 30.300 -0.082 0.000 1.426 91 R HN 0.648 nan 8.270 nan 0.000 0.485 92 G N 1.134 109.951 108.800 0.028 0.000 2.648 92 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.357 92 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.357 92 G C 0.865 175.946 174.900 0.302 0.000 1.342 92 G CA 1.393 46.597 45.100 0.173 0.000 0.978 92 G HN 0.686 nan 8.290 nan 0.000 0.532 93 E N 0.199 120.556 120.200 0.263 0.000 2.047 93 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 93 E C 2.801 179.551 176.600 0.250 0.000 0.987 93 E CA 1.514 58.097 56.400 0.305 0.000 0.799 93 E CB -0.176 29.636 29.700 0.186 0.000 0.752 93 E HN 0.534 nan 8.360 nan 0.000 0.449 94 R N -0.010 120.575 120.500 0.141 0.000 2.170 94 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 94 R C 2.455 178.816 176.300 0.103 0.000 1.145 94 R CA 1.599 57.762 56.100 0.106 0.000 0.984 94 R CB -0.453 29.871 30.300 0.039 0.000 0.869 94 R HN 0.378 nan 8.270 nan 0.000 0.455 95 M N -0.241 119.371 119.600 0.022 0.000 2.134 95 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 95 M C 1.407 177.715 176.300 0.014 0.000 1.076 95 M CA 1.673 56.903 55.300 -0.117 0.000 1.143 95 M CB -0.151 32.212 32.600 -0.396 0.000 1.346 95 M HN 0.100 nan 8.290 nan 0.000 0.421 96 W N 1.461 122.859 121.300 0.163 0.000 2.335 96 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 96 W C 2.215 178.889 176.519 0.259 0.000 1.213 96 W CA 1.545 59.034 57.345 0.240 0.000 1.274 96 W CB -0.613 28.988 29.460 0.235 0.000 1.148 96 W HN 0.327 nan 8.180 nan 0.000 0.498 97 E N -0.330 120.126 120.200 0.426 0.000 2.065 97 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 97 E C 1.896 178.654 176.600 0.264 0.000 1.016 97 E CA 1.944 58.517 56.400 0.289 0.000 0.818 97 E CB -0.765 29.067 29.700 0.220 0.000 0.749 97 E HN 0.369 nan 8.360 nan 0.000 0.453 98 F N 0.715 120.745 119.950 0.134 0.000 2.113 98 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 98 F C 2.159 178.067 175.800 0.179 0.000 1.103 98 F CA 1.084 59.151 58.000 0.112 0.000 1.248 98 F CB -0.238 38.794 39.000 0.053 0.000 0.999 98 F HN -0.045 nan 8.300 nan 0.000 0.475 99 F N 1.855 122.030 119.950 0.376 0.000 2.115 99 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 99 F C 2.388 178.227 175.800 0.065 0.000 1.092 99 F CA 2.212 60.343 58.000 0.218 0.000 1.245 99 F CB -1.064 37.986 39.000 0.083 0.000 0.995 99 F HN 0.289 nan 8.300 nan 0.000 0.481 100 E N 0.419 120.663 120.200 0.073 0.000 1.998 100 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 100 E C 2.328 178.830 176.600 -0.163 0.000 1.003 100 E CA 1.725 58.079 56.400 -0.076 0.000 0.829 100 E CB -0.363 29.366 29.700 0.049 0.000 0.777 100 E HN 0.514 nan 8.360 nan 0.000 0.460 101 R N 0.949 121.373 120.500 -0.127 0.000 2.316 101 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 101 R C 2.351 178.481 176.300 -0.283 0.000 1.137 101 R CA 0.984 56.980 56.100 -0.173 0.000 1.012 101 R CB -0.541 29.686 30.300 -0.122 0.000 0.859 101 R HN 0.274 nan 8.270 nan 0.000 0.474 102 L N 2.125 123.119 121.223 -0.381 0.000 2.049 102 L HA -0.011 4.329 4.340 -0.000 0.000 0.203 102 L C 2.150 178.805 176.870 -0.359 0.000 1.074 102 L CA 1.760 56.357 54.840 -0.405 0.000 0.749 102 L CB -0.378 41.481 42.059 -0.333 0.000 0.907 102 L HN 0.385 nan 8.230 nan 0.000 0.439 103 I N -4.228 116.109 120.570 -0.389 0.000 3.226 103 I HA -0.025 4.145 4.170 -0.000 0.000 0.277 103 I C 1.947 177.875 176.117 -0.314 0.000 1.243 103 I CA 0.436 61.480 61.300 -0.425 0.000 1.459 103 I CB -0.684 37.018 38.000 -0.496 0.000 1.093 103 I HN 0.053 nan 8.210 nan 0.000 0.453 104 T N 2.872 117.267 114.554 -0.264 0.000 2.781 104 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 104 T C 1.797 176.385 174.700 -0.187 0.000 1.039 104 T CA 1.857 63.844 62.100 -0.190 0.000 1.147 104 T CB 0.017 68.799 68.868 -0.144 0.000 0.865 104 T HN 0.601 nan 8.240 nan 0.000 0.423 105 I N -2.413 118.035 120.570 -0.204 0.000 4.338 105 I HA 0.646 4.816 4.170 -0.000 0.000 0.329 105 I C 1.585 177.556 176.117 -0.243 0.000 1.378 105 I CA -0.174 61.014 61.300 -0.187 0.000 1.170 105 I CB 0.181 38.105 38.000 -0.127 0.000 1.206 105 I HN 0.127 nan 8.210 nan 0.000 0.432 106 A N 1.330 123.954 122.820 -0.327 0.000 1.983 106 A HA 0.253 4.573 4.320 -0.000 0.000 0.207 106 A C 1.976 179.224 177.584 -0.559 0.000 1.412 106 A CA 0.847 52.607 52.037 -0.462 0.000 0.750 106 A CB -0.621 18.035 19.000 -0.574 0.000 1.047 106 A HN 0.098 nan 8.150 nan 0.000 0.504 107 V N 1.447 121.016 119.914 -0.575 0.000 2.527 107 V HA -0.185 3.935 4.120 -0.000 0.000 0.255 107 V C -0.583 174.890 176.094 -1.036 0.000 1.081 107 V CA 2.683 64.532 62.300 -0.753 0.000 1.092 107 V CB -1.228 30.179 31.823 -0.692 0.000 0.673 107 V HN 0.390 nan 8.190 nan 0.000 0.470 108 P HA -0.138 nan 4.420 nan 0.000 0.214 108 P C 1.623 178.690 177.300 -0.388 0.000 1.162 108 P CA 1.273 64.085 63.100 -0.481 0.000 0.879 108 P CB -0.105 31.433 31.700 -0.268 0.000 0.786 109 R N -0.867 119.425 120.500 -0.348 0.000 2.357 109 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 109 R C 0.588 176.746 176.300 -0.238 0.000 1.047 109 R CA 0.114 56.063 56.100 -0.252 0.000 1.034 109 R CB -1.123 29.035 30.300 -0.236 0.000 0.875 109 R HN 0.234 nan 8.270 nan 0.000 0.473 110 I N 1.799 122.174 120.570 -0.326 0.000 2.662 110 I HA -0.159 4.011 4.170 -0.000 0.000 0.285 110 I C 0.964 177.048 176.117 -0.054 0.000 1.161 110 I CA -0.003 61.170 61.300 -0.212 0.000 1.415 110 I CB 0.302 38.142 38.000 -0.267 0.000 1.385 110 I HN 0.280 nan 8.210 nan 0.000 0.552 111 R N 4.678 125.158 120.500 -0.033 0.000 3.420 111 R HA -0.310 4.030 4.340 -0.000 0.000 0.609 111 R C 1.471 177.786 176.300 0.025 0.000 0.241 111 R CA 2.300 58.403 56.100 0.004 0.000 1.874 111 R CB -1.260 29.057 30.300 0.029 0.000 0.810 111 R HN 0.904 nan 8.270 nan 0.000 0.638 112 D N 0.108 120.539 120.400 0.052 0.000 2.183 112 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 112 D C 0.716 177.104 176.300 0.147 0.000 0.962 112 D CA 0.368 54.404 54.000 0.059 0.000 0.849 112 D CB -0.115 40.703 40.800 0.029 0.000 0.978 112 D HN 0.387 nan 8.370 nan 0.000 0.488 113 F N 1.263 121.182 119.950 -0.052 0.000 2.117 113 F HA -0.185 4.342 4.527 -0.000 0.000 0.474 113 F C -0.485 175.290 175.800 -0.041 0.000 1.237 113 F CA -0.227 57.738 58.000 -0.058 0.000 1.530 113 F CB -0.275 38.675 39.000 -0.083 0.000 2.435 113 F HN 0.123 nan 8.300 nan 0.000 0.727 114 R N 3.554 123.731 120.500 -0.539 0.000 2.592 114 R HA 0.637 4.977 4.340 -0.000 0.000 0.439 114 R C 0.387 176.327 176.300 -0.600 0.000 0.995 114 R CA -0.480 55.336 56.100 -0.474 0.000 1.141 114 R CB 0.465 30.647 30.300 -0.197 0.000 1.495 114 R HN 1.927 nan 8.270 nan 0.000 0.579 115 G N 1.065 109.142 108.800 -1.204 0.000 2.907 115 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 115 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 115 G C -0.879 173.913 174.900 -0.180 0.000 1.115 115 G CA -1.044 43.623 45.100 -0.722 0.000 0.760 115 G HN 0.051 nan 8.290 nan 0.000 0.620 116 L N 0.872 122.117 121.223 0.036 0.000 2.473 116 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 116 L C 1.545 178.536 176.870 0.202 0.000 1.243 116 L CA 0.450 55.371 54.840 0.134 0.000 0.822 116 L CB 1.144 43.271 42.059 0.114 0.000 1.101 116 L HN 0.927 nan 8.230 nan 0.000 0.507 117 S N 0.040 115.906 115.700 0.277 0.000 2.554 117 S HA 0.524 4.994 4.470 -0.000 0.000 0.278 117 S C 0.455 175.393 174.600 0.563 0.000 1.242 117 S CA -0.185 58.215 58.200 0.335 0.000 1.051 117 S CB 1.258 64.584 63.200 0.209 0.000 0.986 117 S HN 0.665 nan 8.310 nan 0.000 0.502 118 A N 4.090 127.246 122.820 0.560 0.000 2.462 118 A HA 0.380 4.700 4.320 -0.000 0.000 0.261 118 A C 1.117 178.931 177.584 0.383 0.000 1.323 118 A CA -0.217 52.137 52.037 0.528 0.000 0.913 118 A CB -0.188 18.905 19.000 0.154 0.000 1.028 118 A HN 0.861 nan 8.150 nan 0.000 0.511 119 K N -0.349 120.235 120.400 0.306 0.000 2.373 119 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 119 K C 0.245 176.966 176.600 0.203 0.000 1.054 119 K CA 0.123 56.565 56.287 0.257 0.000 1.065 119 K CB 0.723 33.327 32.500 0.174 0.000 0.886 119 K HN 0.256 nan 8.250 nan 0.000 0.546 120 S N 1.928 117.703 115.700 0.125 0.000 4.117 120 S HA 0.163 4.633 4.470 -0.000 0.000 0.191 120 S C -0.850 173.659 174.600 -0.151 0.000 1.308 120 S CA 0.251 58.424 58.200 -0.045 0.000 0.906 120 S CB -0.551 62.499 63.200 -0.249 0.000 1.565 120 S HN 0.061 nan 8.310 nan 0.000 0.439 121 F N 1.697 121.766 119.950 0.198 0.000 2.561 121 F HA 0.264 4.791 4.527 -0.000 0.000 0.313 121 F C 0.847 176.702 175.800 0.091 0.000 1.126 121 F CA -1.913 56.191 58.000 0.173 0.000 0.918 121 F CB 1.448 40.543 39.000 0.157 0.000 1.199 121 F HN 0.219 nan 8.300 nan 0.000 0.444 122 D N 0.616 121.182 120.400 0.276 0.000 2.392 122 D HA 0.042 4.682 4.640 -0.000 0.000 0.228 122 D C 1.553 177.927 176.300 0.124 0.000 1.003 122 D CA 1.056 55.145 54.000 0.148 0.000 0.917 122 D CB -0.023 40.837 40.800 0.100 0.000 0.890 122 D HN 0.863 nan 8.370 nan 0.000 0.532 123 G N 0.614 109.505 108.800 0.152 0.000 2.157 123 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 123 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 123 G C 0.757 175.675 174.900 0.029 0.000 0.982 123 G CA 0.039 45.186 45.100 0.077 0.000 0.650 123 G HN 0.463 nan 8.290 nan 0.000 0.527 124 R N -0.601 119.922 120.500 0.037 0.000 2.582 124 R HA 0.441 4.781 4.340 -0.000 0.000 0.453 124 R C 1.241 177.533 176.300 -0.013 0.000 0.969 124 R CA 0.270 56.368 56.100 -0.003 0.000 1.113 124 R CB 0.617 30.920 30.300 0.005 0.000 1.507 124 R HN 1.341 nan 8.270 nan 0.000 0.587 125 G N 1.691 110.469 108.800 -0.036 0.000 2.256 125 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.272 125 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.272 125 G C -0.717 174.261 174.900 0.131 0.000 1.076 125 G CA -0.272 44.767 45.100 -0.101 0.000 0.882 125 G HN 0.347 nan 8.290 nan 0.000 0.497 126 N N -0.705 118.198 118.700 0.339 0.000 2.352 126 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 126 N C 0.279 176.062 175.510 0.455 0.000 1.040 126 N CA -0.711 52.533 53.050 0.323 0.000 0.864 126 N CB 1.926 40.503 38.487 0.149 0.000 1.440 126 N HN 0.062 nan 8.380 nan 0.000 0.483 127 Y N 2.578 122.967 120.300 0.148 0.000 2.716 127 Y HA 0.053 4.603 4.550 -0.000 0.000 0.230 127 Y C 0.320 176.158 175.900 -0.104 0.000 0.969 127 Y CA 0.540 58.566 58.100 -0.123 0.000 0.989 127 Y CB -0.214 38.165 38.460 -0.136 0.000 1.059 127 Y HN 0.635 nan 8.280 nan 0.000 0.474 128 S N -0.580 114.915 115.700 -0.341 0.000 2.753 128 S HA 0.059 4.529 4.470 -0.000 0.000 0.856 128 S C -0.865 173.341 174.600 -0.657 0.000 0.814 128 S CA 0.267 58.242 58.200 -0.376 0.000 1.543 128 S CB -1.697 61.382 63.200 -0.202 0.000 1.109 128 S HN 0.660 nan 8.310 nan 0.000 0.287 129 M N 1.146 120.500 119.600 -0.409 0.000 2.644 129 M HA 0.887 5.367 4.480 -0.000 0.000 0.273 129 M C 0.008 176.239 176.300 -0.115 0.000 1.253 129 M CA -0.882 54.237 55.300 -0.302 0.000 0.852 129 M CB 1.497 33.921 32.600 -0.294 0.000 1.708 129 M HN 0.639 nan 8.290 nan 0.000 0.471 130 G N -0.024 108.735 108.800 -0.068 0.000 2.461 130 G HA2 0.579 4.539 3.960 -0.000 0.000 0.329 130 G HA3 0.579 4.539 3.960 -0.000 0.000 0.329 130 G C 0.282 175.187 174.900 0.007 0.000 1.170 130 G CA -0.350 44.738 45.100 -0.021 0.000 0.935 130 G HN 1.199 nan 8.290 nan 0.000 0.492 131 V N -2.211 117.721 119.914 0.030 0.000 3.612 131 V HA 0.264 4.384 4.120 -0.000 0.000 0.268 131 V C 1.105 177.205 176.094 0.010 0.000 1.365 131 V CA 0.564 62.880 62.300 0.026 0.000 1.044 131 V CB -0.613 31.270 31.823 0.100 0.000 0.820 131 V HN 0.887 nan 8.190 nan 0.000 0.444 132 R N 1.547 122.059 120.500 0.019 0.000 3.502 132 R HA -0.230 4.109 4.340 -0.000 0.000 0.266 132 R C 0.152 176.460 176.300 0.014 0.000 1.077 132 R CA 1.310 57.417 56.100 0.012 0.000 0.718 132 R CB -2.663 27.640 30.300 0.006 0.000 1.120 132 R HN 1.045 nan 8.270 nan 0.000 0.457 133 E N -0.778 119.440 120.200 0.030 0.000 6.570 133 E HA -0.100 4.250 4.350 -0.000 0.000 0.284 133 E C 0.050 176.676 176.600 0.045 0.000 0.956 133 E CA 0.128 56.550 56.400 0.035 0.000 1.375 133 E CB 0.115 29.825 29.700 0.018 0.000 0.943 133 E HN 0.270 nan 8.360 nan 0.000 0.491 134 Q N 4.699 124.569 119.800 0.117 0.000 2.388 134 Q HA 0.121 4.461 4.340 -0.000 0.000 0.607 134 Q C 1.783 177.833 176.000 0.083 0.000 1.050 134 Q CA 1.208 57.138 55.803 0.211 0.000 0.662 134 Q CB -0.124 28.830 28.738 0.359 0.000 4.101 134 Q HN 0.949 nan 8.270 nan 0.000 0.292 135 I N -0.564 120.094 120.570 0.147 0.000 4.300 135 I HA -0.429 3.741 4.170 -0.000 0.000 0.079 135 I C 1.907 178.014 176.117 -0.017 0.000 0.562 135 I CA 1.621 62.984 61.300 0.106 0.000 1.126 135 I CB -1.458 36.617 38.000 0.125 0.000 1.002 135 I HN 0.748 nan 8.210 nan 0.000 0.174 136 I N -0.584 119.884 120.570 -0.170 0.000 2.479 136 I HA -0.208 3.962 4.170 -0.000 0.000 0.258 136 I C 0.789 176.643 176.117 -0.438 0.000 1.165 136 I CA 1.523 62.602 61.300 -0.369 0.000 1.422 136 I CB -0.747 36.916 38.000 -0.561 0.000 1.087 136 I HN 0.049 nan 8.210 nan 0.000 0.441 137 F N 2.817 122.731 119.950 -0.059 0.000 2.404 137 F HA 0.375 4.902 4.527 -0.000 0.000 0.358 137 F C -1.365 174.414 175.800 -0.036 0.000 1.120 137 F CA -2.563 55.401 58.000 -0.061 0.000 1.144 137 F CB 0.232 39.215 39.000 -0.027 0.000 1.133 137 F HN -0.232 nan 8.300 nan 0.000 0.495 138 P HA -0.179 nan 4.420 nan 0.000 0.218 138 P C 1.144 178.490 177.300 0.076 0.000 1.148 138 P CA 1.306 64.440 63.100 0.056 0.000 0.822 138 P CB 0.283 31.995 31.700 0.020 0.000 0.784 139 E N -0.744 119.515 120.200 0.098 0.000 2.160 139 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 139 E C 0.536 177.177 176.600 0.069 0.000 0.991 139 E CA 0.649 57.090 56.400 0.068 0.000 0.810 139 E CB -0.853 28.878 29.700 0.051 0.000 0.742 139 E HN 0.203 nan 8.360 nan 0.000 0.466 140 I N 2.211 122.843 120.570 0.102 0.000 2.494 140 I HA -0.046 4.124 4.170 -0.000 0.000 0.289 140 I C -0.049 176.123 176.117 0.092 0.000 1.106 140 I CA -0.449 60.907 61.300 0.092 0.000 1.369 140 I CB 0.163 38.239 38.000 0.127 0.000 1.410 140 I HN -0.127 nan 8.210 nan 0.000 0.523 141 D N 5.467 125.906 120.400 0.064 0.000 2.348 141 D HA -0.105 4.535 4.640 -0.000 0.000 0.259 141 D C 1.038 177.388 176.300 0.083 0.000 1.296 141 D CA 0.196 54.238 54.000 0.070 0.000 0.931 141 D CB 0.159 40.983 40.800 0.040 0.000 1.067 141 D HN 0.448 nan 8.370 nan 0.000 0.503 142 Y N 3.524 123.829 120.300 0.008 0.000 2.139 142 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 142 Y C 1.446 177.348 175.900 0.003 0.000 1.179 142 Y CA 1.852 59.955 58.100 0.005 0.000 1.161 142 Y CB 0.208 38.667 38.460 -0.001 0.000 0.970 142 Y HN 0.428 nan 8.280 nan 0.000 0.511 143 D N -0.324 120.113 120.400 0.062 0.000 2.378 143 D HA -0.101 4.539 4.640 -0.000 0.000 0.222 143 D C 1.365 177.621 176.300 -0.074 0.000 0.980 143 D CA 0.807 54.800 54.000 -0.011 0.000 0.907 143 D CB 0.082 40.916 40.800 0.058 0.000 0.899 143 D HN 0.391 nan 8.370 nan 0.000 0.527 144 K N 0.608 120.963 120.400 -0.075 0.000 2.374 144 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 144 K C 0.905 177.451 176.600 -0.090 0.000 1.040 144 K CA -0.037 56.212 56.287 -0.064 0.000 1.085 144 K CB 0.963 33.447 32.500 -0.027 0.000 0.873 144 K HN 0.086 nan 8.250 nan 0.000 0.539 145 V N 0.533 120.357 119.914 -0.150 0.000 3.524 145 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 145 V C -0.041 175.977 176.094 -0.126 0.000 1.130 145 V CA 0.502 62.714 62.300 -0.147 0.000 1.225 145 V CB 0.342 32.022 31.823 -0.239 0.000 1.056 145 V HN 0.157 nan 8.190 nan 0.000 0.495 146 D N -0.020 120.326 120.400 -0.090 0.000 2.563 146 D HA 0.420 5.060 4.640 -0.000 0.000 0.256 146 D C 0.054 176.322 176.300 -0.054 0.000 1.400 146 D CA -0.004 53.956 54.000 -0.068 0.000 0.800 146 D CB 0.429 41.201 40.800 -0.047 0.000 1.145 146 D HN 0.813 nan 8.370 nan 0.000 0.501 147 R N -0.341 120.125 120.500 -0.056 0.000 3.854 147 R HA 0.057 4.397 4.340 -0.000 0.000 0.268 147 R C -0.056 176.232 176.300 -0.020 0.000 0.968 147 R CA -0.061 56.019 56.100 -0.033 0.000 0.976 147 R CB -0.084 30.202 30.300 -0.023 0.000 1.286 147 R HN -0.144 nan 8.270 nan 0.000 0.567 148 V N 1.259 121.171 119.914 -0.003 0.000 2.358 148 V HA 0.055 4.175 4.120 -0.000 0.000 0.246 148 V C 1.879 177.986 176.094 0.022 0.000 1.047 148 V CA 1.957 64.267 62.300 0.017 0.000 1.035 148 V CB -0.844 30.993 31.823 0.024 0.000 0.658 148 V HN 1.031 nan 8.190 nan 0.000 0.452 149 R N 0.813 121.319 120.500 0.011 0.000 1.247 149 R HA -0.214 4.126 4.340 -0.000 0.000 0.031 149 R C 1.126 177.436 176.300 0.016 0.000 0.958 149 R CA 2.126 58.231 56.100 0.009 0.000 1.979 149 R CB -1.847 28.459 30.300 0.009 0.000 0.185 149 R HN 2.030 nan 8.270 nan 0.000 0.728 150 G N -0.144 108.678 108.800 0.038 0.000 2.901 150 G HA2 0.018 3.978 3.960 -0.000 0.000 0.654 150 G HA3 0.018 3.978 3.960 -0.000 0.000 0.654 150 G C -0.400 174.526 174.900 0.044 0.000 1.550 150 G CA 0.221 45.349 45.100 0.048 0.000 0.978 150 G HN 1.266 nan 8.290 nan 0.000 0.566 151 L N -2.612 118.648 121.223 0.061 0.000 2.654 151 L HA 1.008 5.348 4.340 -0.000 0.000 0.257 151 L C -1.266 175.625 176.870 0.036 0.000 1.093 151 L CA -0.593 54.272 54.840 0.041 0.000 0.903 151 L CB 2.179 44.275 42.059 0.061 0.000 1.520 151 L HN 0.831 nan 8.230 nan 0.000 0.402 152 D N 0.906 121.312 120.400 0.010 0.000 2.386 152 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 152 D C -0.554 175.736 176.300 -0.016 0.000 1.336 152 D CA -0.140 53.857 54.000 -0.005 0.000 0.976 152 D CB 1.008 41.787 40.800 -0.035 0.000 1.257 152 D HN 0.687 nan 8.370 nan 0.000 0.570 153 I N -0.440 120.143 120.570 0.022 0.000 2.581 153 I HA 0.684 4.854 4.170 -0.000 0.000 0.288 153 I C 0.484 176.589 176.117 -0.020 0.000 1.047 153 I CA -0.505 60.802 61.300 0.010 0.000 1.374 153 I CB 1.272 39.338 38.000 0.109 0.000 1.423 153 I HN 0.335 nan 8.210 nan 0.000 0.549 154 T N 5.207 119.740 114.554 -0.036 0.000 2.952 154 T HA 0.724 5.074 4.350 -0.000 0.000 0.305 154 T C -0.955 173.736 174.700 -0.014 0.000 1.064 154 T CA -0.589 61.488 62.100 -0.038 0.000 1.008 154 T CB 0.760 69.592 68.868 -0.061 0.000 1.078 154 T HN 0.548 nan 8.240 nan 0.000 0.459 155 I N 3.884 124.484 120.570 0.050 0.000 2.339 155 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 155 I C 0.276 176.393 176.117 0.000 0.000 0.994 155 I CA -0.586 60.710 61.300 -0.006 0.000 1.191 155 I CB 2.051 40.060 38.000 0.015 0.000 1.343 155 I HN 0.638 nan 8.210 nan 0.000 0.458 156 T N 4.199 118.710 114.554 -0.072 0.000 2.749 156 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 156 T C 0.099 174.752 174.700 -0.079 0.000 0.970 156 T CA -0.523 61.547 62.100 -0.051 0.000 0.980 156 T CB 1.067 69.895 68.868 -0.067 0.000 0.924 156 T HN 0.734 nan 8.240 nan 0.000 0.456 157 T N -0.979 113.556 114.554 -0.031 0.000 2.916 157 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 157 T C 1.217 175.900 174.700 -0.028 0.000 1.064 157 T CA -0.514 61.564 62.100 -0.037 0.000 1.011 157 T CB 1.630 70.501 68.868 0.005 0.000 1.152 157 T HN 0.470 nan 8.240 nan 0.000 0.510 158 T N -0.429 114.108 114.554 -0.029 0.000 3.169 158 T HA 0.439 4.789 4.350 -0.000 0.000 0.250 158 T C 0.985 175.653 174.700 -0.052 0.000 1.111 158 T CA 0.032 62.109 62.100 -0.038 0.000 1.010 158 T CB -0.817 68.030 68.868 -0.035 0.000 0.984 158 T HN 1.042 nan 8.240 nan 0.000 0.537 159 A N 1.361 124.154 122.820 -0.044 0.000 2.565 159 A HA 0.338 4.658 4.320 -0.000 0.000 0.237 159 A C 1.345 178.876 177.584 -0.089 0.000 1.053 159 A CA -0.253 51.738 52.037 -0.078 0.000 0.755 159 A CB 0.308 19.257 19.000 -0.085 0.000 0.980 159 A HN 0.308 nan 8.150 nan 0.000 0.506 160 K N 1.099 121.429 120.400 -0.116 0.000 2.044 160 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 160 K C 1.258 177.800 176.600 -0.097 0.000 1.045 160 K CA 1.585 57.813 56.287 -0.099 0.000 0.951 160 K CB -0.211 32.226 32.500 -0.105 0.000 0.738 160 K HN 0.861 nan 8.250 nan 0.000 0.443 161 S N 0.460 116.081 115.700 -0.132 0.000 2.745 161 S HA 0.217 4.687 4.470 -0.000 0.000 0.292 161 S C 0.270 174.755 174.600 -0.192 0.000 1.133 161 S CA -0.411 57.707 58.200 -0.136 0.000 0.998 161 S CB 1.349 64.461 63.200 -0.146 0.000 1.087 161 S HN 0.231 nan 8.310 nan 0.000 0.551 162 D N -0.510 119.754 120.400 -0.228 0.000 2.366 162 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 162 D C 1.376 177.409 176.300 -0.444 0.000 1.022 162 D CA 0.523 54.241 54.000 -0.470 0.000 0.868 162 D CB -0.619 39.857 40.800 -0.540 0.000 0.953 162 D HN 0.689 nan 8.370 nan 0.000 0.514 163 E N 1.774 121.836 120.200 -0.231 0.000 2.136 163 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 163 E C 1.585 178.113 176.600 -0.120 0.000 1.019 163 E CA 1.962 58.282 56.400 -0.134 0.000 0.819 163 E CB -0.132 29.521 29.700 -0.078 0.000 0.739 163 E HN 0.469 nan 8.360 nan 0.000 0.458 164 E N -0.809 119.262 120.200 -0.215 0.000 2.086 164 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 164 E C 2.204 178.737 176.600 -0.112 0.000 0.975 164 E CA 0.596 56.878 56.400 -0.198 0.000 0.813 164 E CB -0.337 29.161 29.700 -0.336 0.000 0.768 164 E HN 0.458 nan 8.360 nan 0.000 0.457 165 G N 1.601 110.245 108.800 -0.259 0.000 2.440 165 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 165 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 165 G C 1.570 176.323 174.900 -0.246 0.000 1.154 165 G CA 0.984 45.924 45.100 -0.266 0.000 0.767 165 G HN 0.069 nan 8.290 nan 0.000 0.552 166 R N 0.532 120.739 120.500 -0.487 0.000 2.103 166 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 166 R C 3.002 179.271 176.300 -0.052 0.000 1.132 166 R CA 1.888 57.859 56.100 -0.215 0.000 0.925 166 R CB -0.671 29.485 30.300 -0.241 0.000 0.842 166 R HN 0.270 nan 8.270 nan 0.000 0.430 167 A N 1.218 124.042 122.820 0.008 0.000 1.906 167 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 167 A C 2.021 179.701 177.584 0.161 0.000 1.282 167 A CA 2.090 54.193 52.037 0.109 0.000 0.675 167 A CB -1.258 17.910 19.000 0.279 0.000 0.838 167 A HN 0.447 nan 8.150 nan 0.000 0.469 168 L N -0.963 120.380 121.223 0.199 0.000 1.978 168 L HA -0.204 4.136 4.340 -0.000 0.000 0.218 168 L C 2.283 179.419 176.870 0.443 0.000 1.075 168 L CA 2.400 57.422 54.840 0.303 0.000 0.767 168 L CB -1.178 41.048 42.059 0.279 0.000 0.890 168 L HN 0.329 nan 8.230 nan 0.000 0.434 169 L N -0.084 121.361 121.223 0.370 0.000 2.083 169 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 169 L C 2.718 179.919 176.870 0.552 0.000 1.083 169 L CA 1.871 56.978 54.840 0.445 0.000 0.752 169 L CB -1.563 40.526 42.059 0.049 0.000 0.899 169 L HN 0.399 nan 8.230 nan 0.000 0.433 170 A N -0.464 122.555 122.820 0.331 0.000 1.917 170 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 170 A C 2.529 180.282 177.584 0.281 0.000 1.182 170 A CA 2.027 54.220 52.037 0.260 0.000 0.633 170 A CB -0.961 18.082 19.000 0.072 0.000 0.819 170 A HN 0.412 nan 8.150 nan 0.000 0.448 171 A N -0.796 122.160 122.820 0.226 0.000 1.908 171 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 171 A C 0.913 178.598 177.584 0.170 0.000 1.181 171 A CA 0.841 52.928 52.037 0.084 0.000 0.627 171 A CB -0.632 18.306 19.000 -0.104 0.000 0.818 171 A HN 0.416 nan 8.150 nan 0.000 0.445 172 F N 0.041 120.261 119.950 0.449 0.000 2.406 172 F HA 0.209 4.736 4.527 -0.000 0.000 0.327 172 F C 1.366 177.353 175.800 0.312 0.000 1.153 172 F CA -0.422 57.836 58.000 0.429 0.000 1.218 172 F CB 0.307 39.584 39.000 0.463 0.000 1.215 172 F HN 0.074 nan 8.300 nan 0.000 0.570 173 D N 0.655 121.260 120.400 0.342 0.000 2.200 173 D HA -0.292 4.348 4.640 -0.000 0.000 0.192 173 D C 0.715 177.200 176.300 0.307 0.000 1.008 173 D CA 1.256 55.384 54.000 0.213 0.000 0.872 173 D CB -0.629 40.209 40.800 0.063 0.000 0.923 173 D HN 0.353 nan 8.370 nan 0.000 0.447 174 F N 1.324 121.378 119.950 0.174 0.000 1.884 174 F HA -0.247 4.280 4.527 -0.000 0.000 0.477 174 F C -1.285 174.616 175.800 0.168 0.000 0.804 174 F CA -0.714 57.364 58.000 0.129 0.000 0.988 174 F CB 0.050 39.202 39.000 0.253 0.000 0.770 174 F HN -0.013 nan 8.300 nan 0.000 0.509 175 P HA -0.194 nan 4.420 nan 0.000 0.217 175 P C 0.158 177.604 177.300 0.243 0.000 0.876 175 P CA 1.893 65.005 63.100 0.020 0.000 1.034 175 P CB -0.033 31.645 31.700 -0.036 0.000 0.655 176 F N -5.147 114.922 119.950 0.198 0.000 2.183 176 F HA -0.211 4.316 4.527 -0.000 0.000 0.318 176 F C 1.309 177.148 175.800 0.065 0.000 0.966 176 F CA -0.171 57.944 58.000 0.190 0.000 0.912 176 F CB -0.859 38.281 39.000 0.233 0.000 4.135 176 F HN 0.057 nan 8.300 nan 0.000 0.137 177 R N 0.000 120.687 120.500 0.311 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.184 56.100 0.140 0.000 0.921 177 R CB 0.000 30.378 30.300 0.129 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535