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 1v6o_1_F DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.801 122.032 120.200 0.052 0.000 2.255 2 E HA 0.517 4.867 4.350 -0.000 0.000 0.245 2 E C -0.687 175.956 176.600 0.073 0.000 0.909 2 E CA -0.115 56.321 56.400 0.060 0.000 0.747 2 E CB 0.841 30.581 29.700 0.066 0.000 1.215 2 E HN 0.411 nan 8.360 nan 0.000 0.424 3 T N 2.268 116.859 114.554 0.061 0.000 2.895 3 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 3 T C -0.661 174.090 174.700 0.085 0.000 1.014 3 T CA -0.513 61.625 62.100 0.063 0.000 1.037 3 T CB 1.642 70.527 68.868 0.028 0.000 1.006 3 T HN 0.193 nan 8.240 nan 0.000 0.468 4 V N 3.313 123.297 119.914 0.118 0.000 2.483 4 V HA 0.692 4.812 4.120 -0.000 0.000 0.297 4 V C -0.527 175.654 176.094 0.145 0.000 1.027 4 V CA -0.719 61.688 62.300 0.178 0.000 0.855 4 V CB 1.571 33.564 31.823 0.283 0.000 0.995 4 V HN 1.084 nan 8.190 nan 0.000 0.424 5 S N 5.060 120.815 115.700 0.092 0.000 2.614 5 S HA 0.866 5.336 4.470 -0.000 0.000 0.275 5 S C -0.993 173.577 174.600 -0.050 0.000 1.161 5 S CA -0.736 57.431 58.200 -0.055 0.000 0.969 5 S CB 1.639 64.775 63.200 -0.106 0.000 1.059 5 S HN 0.737 nan 8.310 nan 0.000 0.482 6 F N 0.151 119.970 119.950 -0.219 0.000 2.664 6 F HA 0.935 5.462 4.527 -0.000 0.000 0.329 6 F C -0.753 174.807 175.800 -0.400 0.000 1.090 6 F CA -1.078 56.702 58.000 -0.367 0.000 0.978 6 F CB 1.322 40.003 39.000 -0.532 0.000 1.378 6 F HN 0.697 nan 8.300 nan 0.000 0.495 7 N N 0.150 118.669 118.700 -0.302 0.000 2.600 7 N HA 0.452 5.192 4.740 -0.000 0.000 0.272 7 N C -2.434 172.832 175.510 -0.407 0.000 1.095 7 N CA -0.408 52.480 53.050 -0.270 0.000 0.993 7 N CB 1.126 39.498 38.487 -0.193 0.000 1.603 7 N HN 0.608 nan 8.380 nan 0.000 0.526 8 F N 2.187 122.156 119.950 0.032 0.000 2.467 8 F HA 0.509 5.036 4.527 -0.000 0.000 0.336 8 F C 1.241 176.919 175.800 -0.203 0.000 1.123 8 F CA -0.840 57.086 58.000 -0.124 0.000 0.964 8 F CB 1.891 40.755 39.000 -0.226 0.000 1.136 8 F HN 0.465 nan 8.300 nan 0.000 0.447 9 N N 0.427 119.080 118.700 -0.079 0.000 2.414 9 N HA 0.038 4.778 4.740 -0.000 0.000 0.177 9 N C -0.085 175.330 175.510 -0.158 0.000 1.062 9 N CA 0.442 53.445 53.050 -0.077 0.000 0.890 9 N CB 0.647 39.107 38.487 -0.045 0.000 1.070 9 N HN 0.621 nan 8.380 nan 0.000 0.454 10 S N -0.909 114.636 115.700 -0.259 0.000 2.638 10 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 10 S C -1.131 173.219 174.600 -0.418 0.000 1.157 10 S CA -0.821 57.231 58.200 -0.246 0.000 0.826 10 S CB 1.576 64.746 63.200 -0.050 0.000 1.139 10 S HN -0.035 nan 8.310 nan 0.000 0.474 11 F N 0.965 121.014 119.950 0.165 0.000 2.577 11 F HA 0.786 5.313 4.527 -0.000 0.000 0.318 11 F C 0.262 176.152 175.800 0.151 0.000 1.065 11 F CA -0.429 57.674 58.000 0.172 0.000 0.929 11 F CB 2.646 41.722 39.000 0.127 0.000 1.237 11 F HN 0.880 nan 8.300 nan 0.000 0.468 12 S N -0.033 115.887 115.700 0.366 0.000 2.614 12 S HA 0.406 4.876 4.470 -0.000 0.000 0.275 12 S C -1.217 173.512 174.600 0.215 0.000 1.161 12 S CA -1.175 57.163 58.200 0.230 0.000 0.969 12 S CB 1.298 64.596 63.200 0.163 0.000 1.059 12 S HN 0.643 nan 8.310 nan 0.000 0.482 13 E N 0.902 121.174 120.200 0.120 0.000 2.459 13 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 13 E C 1.338 177.985 176.600 0.079 0.000 1.055 13 E CA 1.078 57.502 56.400 0.039 0.000 0.957 13 E CB 0.014 29.673 29.700 -0.068 0.000 0.952 13 E HN 1.301 nan 8.360 nan 0.000 0.448 14 G N 2.421 111.266 108.800 0.075 0.000 2.225 14 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 14 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 14 G C 0.196 175.164 174.900 0.113 0.000 0.988 14 G CA 0.269 45.415 45.100 0.076 0.000 0.625 14 G HN 0.679 nan 8.290 nan 0.000 0.527 15 N N 1.895 120.698 118.700 0.172 0.000 2.438 15 N HA 0.325 5.065 4.740 -0.000 0.000 0.267 15 N C -0.300 175.297 175.510 0.145 0.000 1.222 15 N CA -0.807 52.351 53.050 0.180 0.000 0.930 15 N CB 1.055 39.700 38.487 0.262 0.000 1.083 15 N HN 0.150 nan 8.380 nan 0.000 0.476 16 P HA -0.081 nan 4.420 nan 0.000 0.230 16 P C 0.410 177.697 177.300 -0.021 0.000 1.158 16 P CA 0.650 63.769 63.100 0.033 0.000 0.769 16 P CB 0.220 31.929 31.700 0.015 0.000 0.807 17 A N -0.469 122.362 122.820 0.019 0.000 2.218 17 A HA 0.200 4.520 4.320 -0.000 0.000 0.209 17 A C 1.171 178.677 177.584 -0.130 0.000 1.168 17 A CA 0.189 52.188 52.037 -0.063 0.000 0.804 17 A CB -0.418 18.687 19.000 0.174 0.000 0.834 17 A HN 0.180 nan 8.150 nan 0.000 0.482 18 I N 0.919 121.427 120.570 -0.102 0.000 2.439 18 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 18 I C -0.973 174.932 176.117 -0.353 0.000 1.021 18 I CA -0.418 60.710 61.300 -0.287 0.000 1.091 18 I CB 1.754 39.510 38.000 -0.407 0.000 1.242 18 I HN 0.175 nan 8.210 nan 0.000 0.439 19 N N 5.567 124.052 118.700 -0.358 0.000 2.498 19 N HA 0.574 5.314 4.740 -0.000 0.000 0.287 19 N C -1.291 173.976 175.510 -0.405 0.000 1.097 19 N CA -0.489 52.427 53.050 -0.223 0.000 0.973 19 N CB 1.372 39.776 38.487 -0.139 0.000 1.153 19 N HN 0.236 nan 8.380 nan 0.000 0.472 20 F N 0.618 120.530 119.950 -0.064 0.000 2.507 20 F HA 0.428 4.955 4.527 -0.000 0.000 0.327 20 F C 0.135 175.906 175.800 -0.049 0.000 1.068 20 F CA -0.614 57.348 58.000 -0.063 0.000 0.965 20 F CB 1.620 40.583 39.000 -0.061 0.000 1.192 20 F HN 0.180 nan 8.300 nan 0.000 0.476 21 Q N 0.922 120.800 119.800 0.131 0.000 2.268 21 Q HA 0.541 4.881 4.340 -0.000 0.000 0.266 21 Q C -0.011 176.015 176.000 0.043 0.000 1.006 21 Q CA -0.533 55.306 55.803 0.059 0.000 0.824 21 Q CB 2.563 31.312 28.738 0.018 0.000 1.306 21 Q HN 0.990 nan 8.270 nan 0.000 0.424 22 G N 2.330 111.144 108.800 0.024 0.000 2.553 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 22 G C -0.248 174.657 174.900 0.008 0.000 1.277 22 G CA -0.104 44.998 45.100 0.004 0.000 0.910 22 G HN 0.713 nan 8.290 nan 0.000 0.576 23 D N 0.628 121.025 120.400 -0.005 0.000 2.387 23 D HA 0.180 4.820 4.640 -0.000 0.000 0.257 23 D C 1.431 177.736 176.300 0.007 0.000 1.198 23 D CA 0.674 54.670 54.000 -0.007 0.000 0.945 23 D CB -0.474 40.317 40.800 -0.016 0.000 0.907 23 D HN 0.510 nan 8.370 nan 0.000 0.518 24 V N 0.258 120.195 119.914 0.038 0.000 2.843 24 V HA 0.286 4.406 4.120 -0.000 0.000 0.305 24 V C 0.882 176.981 176.094 0.009 0.000 1.065 24 V CA 0.064 62.413 62.300 0.081 0.000 1.116 24 V CB 1.412 33.389 31.823 0.257 0.000 0.968 24 V HN 0.214 nan 8.190 nan 0.000 0.487 25 T N 2.770 117.329 114.554 0.009 0.000 3.193 25 T HA 0.438 4.788 4.350 -0.000 0.000 0.332 25 T C -1.235 173.457 174.700 -0.013 0.000 1.208 25 T CA -0.484 61.583 62.100 -0.056 0.000 1.080 25 T CB 1.408 70.252 68.868 -0.039 0.000 1.180 25 T HN 0.377 nan 8.240 nan 0.000 0.469 26 V N 6.220 126.107 119.914 -0.046 0.000 2.432 26 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 26 V C 0.648 176.763 176.094 0.036 0.000 1.043 26 V CA -0.623 61.699 62.300 0.036 0.000 0.925 26 V CB 0.837 32.690 31.823 0.049 0.000 0.985 26 V HN 0.800 nan 8.190 nan 0.000 0.466 27 L N 3.318 124.580 121.223 0.065 0.000 2.456 27 L HA 0.278 4.618 4.340 -0.000 0.000 0.257 27 L C 1.740 178.643 176.870 0.056 0.000 1.162 27 L CA -0.217 54.654 54.840 0.052 0.000 0.808 27 L CB 0.783 42.876 42.059 0.056 0.000 1.136 27 L HN 0.678 nan 8.230 nan 0.000 0.466 28 S N 0.214 115.939 115.700 0.040 0.000 2.402 28 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 28 S C 1.167 175.795 174.600 0.046 0.000 1.030 28 S CA 1.846 60.068 58.200 0.037 0.000 1.003 28 S CB -0.658 62.557 63.200 0.027 0.000 0.813 28 S HN 0.836 nan 8.310 nan 0.000 0.477 29 N N 0.206 118.937 118.700 0.052 0.000 2.313 29 N HA 0.283 5.022 4.740 -0.000 0.000 0.207 29 N C 0.906 176.460 175.510 0.073 0.000 1.141 29 N CA 0.329 53.411 53.050 0.054 0.000 0.830 29 N CB 0.193 38.708 38.487 0.047 0.000 1.008 29 N HN 0.356 nan 8.380 nan 0.000 0.481 30 G N 0.452 109.310 108.800 0.096 0.000 2.148 30 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 30 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 30 G C -0.572 174.457 174.900 0.215 0.000 0.981 30 G CA -0.133 45.049 45.100 0.138 0.000 0.670 30 G HN 0.583 nan 8.290 nan 0.000 0.528 31 N N -0.592 118.221 118.700 0.187 0.000 2.492 31 N HA 0.632 5.372 4.740 -0.000 0.000 0.289 31 N C -0.031 175.602 175.510 0.206 0.000 1.133 31 N CA -0.705 52.479 53.050 0.223 0.000 0.961 31 N CB 1.115 39.684 38.487 0.136 0.000 1.186 31 N HN 0.163 nan 8.380 nan 0.000 0.493 32 I N 1.497 122.174 120.570 0.179 0.000 2.359 32 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 32 I C -0.023 176.116 176.117 0.037 0.000 0.987 32 I CA -0.409 60.928 61.300 0.062 0.000 1.225 32 I CB 1.559 39.478 38.000 -0.136 0.000 1.366 32 I HN 0.408 nan 8.210 nan 0.000 0.466 33 Q N 5.635 125.461 119.800 0.043 0.000 2.307 33 Q HA 0.391 4.731 4.340 -0.000 0.000 0.262 33 Q C -0.016 176.009 176.000 0.040 0.000 0.961 33 Q CA -0.526 55.302 55.803 0.042 0.000 0.882 33 Q CB 1.662 30.421 28.738 0.034 0.000 1.264 33 Q HN 0.737 nan 8.270 nan 0.000 0.446 34 L N 2.130 123.384 121.223 0.053 0.000 2.375 34 L HA 0.103 4.443 4.340 -0.000 0.000 0.215 34 L C 0.845 177.738 176.870 0.039 0.000 1.108 34 L CA 0.576 55.433 54.840 0.030 0.000 0.830 34 L CB 0.074 42.121 42.059 -0.021 0.000 0.959 34 L HN 0.690 nan 8.230 nan 0.000 0.457 35 T N -3.644 110.966 114.554 0.092 0.000 2.927 35 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 35 T C -0.370 174.342 174.700 0.020 0.000 1.040 35 T CA -0.752 61.386 62.100 0.063 0.000 1.010 35 T CB 2.222 71.175 68.868 0.143 0.000 1.177 35 T HN -0.128 nan 8.240 nan 0.000 0.546 36 N N 0.761 119.455 118.700 -0.010 0.000 2.476 36 N HA 0.213 4.953 4.740 -0.000 0.000 0.257 36 N C 0.291 175.766 175.510 -0.059 0.000 0.970 36 N CA -0.625 52.408 53.050 -0.029 0.000 0.938 36 N CB 1.103 39.572 38.487 -0.030 0.000 1.144 36 N HN 0.452 nan 8.380 nan 0.000 0.500 37 L N 2.997 124.182 121.223 -0.063 0.000 2.450 37 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 37 L C 1.453 178.254 176.870 -0.115 0.000 1.149 37 L CA 0.959 55.734 54.840 -0.108 0.000 0.816 37 L CB -0.368 41.653 42.059 -0.063 0.000 0.932 37 L HN 0.566 nan 8.230 nan 0.000 0.449 38 N N -1.006 117.656 118.700 -0.063 0.000 2.205 38 N HA 0.077 4.817 4.740 -0.000 0.000 0.201 38 N C 0.240 175.725 175.510 -0.041 0.000 1.128 38 N CA 0.119 53.148 53.050 -0.035 0.000 0.867 38 N CB 0.767 39.249 38.487 -0.007 0.000 0.996 38 N HN 0.325 nan 8.380 nan 0.000 0.503 39 K N 0.942 121.306 120.400 -0.061 0.000 2.138 39 K HA 0.414 4.734 4.320 -0.000 0.000 0.263 39 K C -0.384 176.175 176.600 -0.069 0.000 0.965 39 K CA -0.537 55.719 56.287 -0.051 0.000 0.868 39 K CB 2.624 35.099 32.500 -0.042 0.000 1.083 39 K HN -0.268 nan 8.250 nan 0.000 0.443 40 V N 3.190 123.076 119.914 -0.047 0.000 2.546 40 V HA 0.038 4.158 4.120 -0.000 0.000 0.284 40 V C 0.442 176.509 176.094 -0.044 0.000 1.050 40 V CA -0.214 62.059 62.300 -0.046 0.000 0.981 40 V CB 0.594 32.405 31.823 -0.020 0.000 0.990 40 V HN 0.937 nan 8.190 nan 0.000 0.474 41 N N 1.951 120.620 118.700 -0.051 0.000 2.738 41 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 41 N C 0.235 175.715 175.510 -0.049 0.000 1.047 41 N CA 0.483 53.506 53.050 -0.044 0.000 0.707 41 N CB -0.316 38.154 38.487 -0.029 0.000 0.937 41 N HN 0.680 nan 8.380 nan 0.000 0.545 42 S N 0.350 116.015 115.700 -0.058 0.000 2.549 42 S HA 0.398 4.868 4.470 -0.000 0.000 0.283 42 S C 0.035 174.600 174.600 -0.059 0.000 1.320 42 S CA -0.237 57.932 58.200 -0.053 0.000 1.058 42 S CB 0.859 64.028 63.200 -0.051 0.000 0.882 42 S HN 0.190 nan 8.310 nan 0.000 0.498 43 V N 3.604 123.483 119.914 -0.057 0.000 2.686 43 V HA 0.785 4.905 4.120 -0.000 0.000 0.306 43 V C 0.370 176.430 176.094 -0.058 0.000 1.065 43 V CA -0.418 61.836 62.300 -0.076 0.000 0.894 43 V CB 1.986 33.756 31.823 -0.088 0.000 1.004 43 V HN 1.029 nan 8.190 nan 0.000 0.424 44 G N 4.048 112.810 108.800 -0.064 0.000 2.719 44 G HA2 0.754 4.714 3.960 -0.000 0.000 0.298 44 G HA3 0.754 4.714 3.960 -0.000 0.000 0.298 44 G C -1.244 173.636 174.900 -0.033 0.000 1.433 44 G CA -0.748 44.335 45.100 -0.028 0.000 1.034 44 G HN 0.574 nan 8.290 nan 0.000 0.517 45 R N 0.508 121.005 120.500 -0.005 0.000 2.744 45 R HA 0.763 5.103 4.340 -0.000 0.000 0.279 45 R C -1.611 174.680 176.300 -0.016 0.000 0.977 45 R CA -0.978 55.136 56.100 0.022 0.000 0.906 45 R CB 3.006 33.340 30.300 0.057 0.000 1.197 45 R HN 0.427 nan 8.270 nan 0.000 0.463 46 V N 4.247 124.117 119.914 -0.072 0.000 2.709 46 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 46 V C -1.472 174.467 176.094 -0.258 0.000 1.062 46 V CA -0.671 61.476 62.300 -0.255 0.000 0.901 46 V CB 1.879 33.487 31.823 -0.357 0.000 1.003 46 V HN 0.592 nan 8.190 nan 0.000 0.425 47 L N 5.426 126.476 121.223 -0.289 0.000 2.371 47 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 47 L C -1.314 175.501 176.870 -0.092 0.000 1.006 47 L CA -0.979 53.738 54.840 -0.205 0.000 0.818 47 L CB 2.076 44.012 42.059 -0.205 0.000 1.354 47 L HN 0.709 nan 8.230 nan 0.000 0.415 48 Y N 1.280 121.531 120.300 -0.081 0.000 2.436 48 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 48 Y C 1.076 176.855 175.900 -0.201 0.000 1.049 48 Y CA -0.178 57.795 58.100 -0.211 0.000 1.294 48 Y CB 1.483 39.725 38.460 -0.363 0.000 1.179 48 Y HN 0.716 nan 8.280 nan 0.000 0.520 49 A N 6.586 129.081 122.820 -0.543 0.000 1.986 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 49 A C 1.304 178.596 177.584 -0.487 0.000 1.171 49 A CA 1.170 52.939 52.037 -0.445 0.000 0.640 49 A CB -0.497 18.294 19.000 -0.349 0.000 0.811 49 A HN 0.798 nan 8.150 nan 0.000 0.451 50 M N 1.261 120.354 119.600 -0.845 0.000 2.216 50 M HA 0.269 4.749 4.480 -0.000 0.000 0.356 50 M C -2.502 173.679 176.300 -0.197 0.000 1.205 50 M CA -2.267 52.747 55.300 -0.478 0.000 1.122 50 M CB 1.402 33.721 32.600 -0.469 0.000 1.571 50 M HN -0.015 nan 8.290 nan 0.000 0.464 51 P HA 0.195 nan 4.420 nan 0.000 0.287 51 P C -1.193 176.137 177.300 0.050 0.000 1.294 51 P CA -0.310 62.775 63.100 -0.026 0.000 0.776 51 P CB 0.736 32.403 31.700 -0.055 0.000 0.889 52 V N 5.043 125.037 119.914 0.133 0.000 2.509 52 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 52 V C 1.143 177.315 176.094 0.130 0.000 1.047 52 V CA -0.672 61.747 62.300 0.199 0.000 0.952 52 V CB 1.262 33.311 31.823 0.377 0.000 0.988 52 V HN 0.549 nan 8.190 nan 0.000 0.469 53 R N 4.911 125.471 120.500 0.100 0.000 2.210 53 R HA 0.304 4.644 4.340 -0.000 0.000 0.338 53 R C 0.777 177.139 176.300 0.104 0.000 1.062 53 R CA -0.275 55.838 56.100 0.021 0.000 0.902 53 R CB 0.466 30.758 30.300 -0.013 0.000 1.050 53 R HN 0.884 nan 8.270 nan 0.000 0.461 54 I N 2.334 122.968 120.570 0.108 0.000 3.226 54 I HA 0.271 4.441 4.170 -0.000 0.000 0.277 54 I C -0.016 176.330 176.117 0.382 0.000 1.243 54 I CA -0.372 61.098 61.300 0.282 0.000 1.459 54 I CB 0.025 38.223 38.000 0.331 0.000 1.093 54 I HN 0.433 nan 8.210 nan 0.000 0.453 55 W N 0.639 122.016 121.300 0.128 0.000 3.479 55 W HA 0.607 5.267 4.660 -0.000 0.000 0.304 55 W C -1.607 174.963 176.519 0.085 0.000 1.243 55 W CA -1.210 56.203 57.345 0.114 0.000 1.202 55 W CB 0.623 30.149 29.460 0.110 0.000 1.346 55 W HN -0.217 nan 8.180 nan 0.000 0.539 56 S N 1.215 117.088 115.700 0.290 0.000 2.462 56 S HA 0.316 4.786 4.470 -0.000 0.000 0.294 56 S C 1.112 175.888 174.600 0.294 0.000 1.144 56 S CA 0.245 58.517 58.200 0.119 0.000 1.088 56 S CB 1.410 64.673 63.200 0.106 0.000 1.009 56 S HN 0.541 nan 8.310 nan 0.000 0.484 57 S N 4.199 119.980 115.700 0.135 0.000 2.489 57 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 57 S C 1.777 176.482 174.600 0.175 0.000 0.995 57 S CA 0.452 58.823 58.200 0.285 0.000 0.934 57 S CB -0.344 62.953 63.200 0.161 0.000 0.771 57 S HN 0.819 nan 8.310 nan 0.000 0.522 58 A N 2.258 125.144 122.820 0.111 0.000 1.897 58 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 58 A C 2.411 180.051 177.584 0.092 0.000 1.181 58 A CA 1.707 53.793 52.037 0.082 0.000 0.620 58 A CB -1.064 17.968 19.000 0.054 0.000 0.821 58 A HN 0.717 nan 8.150 nan 0.000 0.443 59 T N -5.410 109.212 114.554 0.113 0.000 3.010 59 T HA 0.431 4.781 4.350 -0.000 0.000 0.257 59 T C 1.425 176.199 174.700 0.123 0.000 1.020 59 T CA 1.059 63.221 62.100 0.103 0.000 0.938 59 T CB 0.430 69.353 68.868 0.091 0.000 1.049 59 T HN 1.637 nan 8.240 nan 0.000 0.522 60 G N 1.942 110.851 108.800 0.182 0.000 2.189 60 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 60 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 60 G C -0.018 174.984 174.900 0.169 0.000 0.975 60 G CA 0.193 45.398 45.100 0.175 0.000 0.644 60 G HN 0.685 nan 8.290 nan 0.000 0.537 61 N N -0.512 118.298 118.700 0.183 0.000 2.508 61 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 61 N C -0.087 175.576 175.510 0.254 0.000 1.216 61 N CA 0.026 53.179 53.050 0.171 0.000 0.943 61 N CB 1.253 39.824 38.487 0.141 0.000 1.113 61 N HN 0.111 nan 8.380 nan 0.000 0.447 62 V N 0.987 121.037 119.914 0.227 0.000 2.628 62 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 62 V C 0.109 176.379 176.094 0.294 0.000 1.045 62 V CA -0.932 61.558 62.300 0.317 0.000 0.905 62 V CB 1.569 33.572 31.823 0.299 0.000 0.997 62 V HN 0.764 nan 8.190 nan 0.000 0.436 63 A N 2.937 125.974 122.820 0.362 0.000 2.322 63 A HA 0.724 5.044 4.320 -0.000 0.000 0.269 63 A C 0.341 178.167 177.584 0.404 0.000 1.094 63 A CA -0.176 52.061 52.037 0.332 0.000 0.807 63 A CB 0.453 19.663 19.000 0.350 0.000 1.047 63 A HN 0.792 nan 8.150 nan 0.000 0.487 64 S N -0.236 115.627 115.700 0.271 0.000 2.690 64 S HA 0.830 5.300 4.470 -0.000 0.000 0.291 64 S C -0.789 173.964 174.600 0.255 0.000 1.138 64 S CA -0.252 58.064 58.200 0.193 0.000 1.013 64 S CB 0.945 64.155 63.200 0.016 0.000 1.053 64 S HN 0.972 nan 8.310 nan 0.000 0.539 65 F N 0.054 120.070 119.950 0.110 0.000 2.628 65 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 65 F C -1.820 173.900 175.800 -0.133 0.000 1.108 65 F CA -1.374 56.553 58.000 -0.122 0.000 0.971 65 F CB 0.780 39.664 39.000 -0.193 0.000 1.279 65 F HN 0.360 nan 8.300 nan 0.000 0.441 66 L N 3.172 124.354 121.223 -0.069 0.000 2.345 66 L HA 0.770 5.110 4.340 -0.000 0.000 0.274 66 L C -0.824 175.988 176.870 -0.096 0.000 0.999 66 L CA 0.104 54.905 54.840 -0.065 0.000 0.849 66 L CB 1.210 43.204 42.059 -0.108 0.000 1.220 66 L HN 1.004 nan 8.230 nan 0.000 0.422 67 T N 2.977 117.589 114.554 0.098 0.000 2.906 67 T HA 0.888 5.237 4.350 -0.000 0.000 0.295 67 T C -0.930 173.852 174.700 0.137 0.000 1.061 67 T CA 0.038 62.229 62.100 0.152 0.000 1.000 67 T CB 1.175 70.325 68.868 0.471 0.000 1.103 67 T HN 0.847 nan 8.240 nan 0.000 0.486 68 S N 2.511 118.322 115.700 0.186 0.000 2.588 68 S HA 0.944 5.414 4.470 -0.000 0.000 0.275 68 S C -1.318 173.450 174.600 0.279 0.000 1.130 68 S CA -0.857 57.350 58.200 0.012 0.000 0.855 68 S CB 1.630 64.806 63.200 -0.039 0.000 1.116 68 S HN 0.990 nan 8.310 nan 0.000 0.472 69 F N -1.652 118.404 119.950 0.176 0.000 2.741 69 F HA 0.834 5.361 4.527 -0.000 0.000 0.311 69 F C -1.012 174.812 175.800 0.040 0.000 1.149 69 F CA -0.808 57.300 58.000 0.180 0.000 0.930 69 F CB 0.965 40.055 39.000 0.151 0.000 1.312 69 F HN 0.834 nan 8.300 nan 0.000 0.450 70 S N 1.401 117.277 115.700 0.294 0.000 2.500 70 S HA 0.891 5.361 4.470 -0.000 0.000 0.301 70 S C -1.154 173.533 174.600 0.144 0.000 1.092 70 S CA -0.546 57.706 58.200 0.087 0.000 1.030 70 S CB 1.748 64.960 63.200 0.020 0.000 1.031 70 S HN 1.230 nan 8.310 nan 0.000 0.483 71 F N -0.436 119.540 119.950 0.043 0.000 2.664 71 F HA 0.909 5.436 4.527 -0.000 0.000 0.329 71 F C -0.606 175.201 175.800 0.011 0.000 1.090 71 F CA -1.168 56.816 58.000 -0.027 0.000 0.978 71 F CB 1.228 40.153 39.000 -0.126 0.000 1.378 71 F HN 0.777 nan 8.300 nan 0.000 0.495 72 E N 1.456 121.907 120.200 0.418 0.000 2.347 72 E HA 0.460 4.810 4.350 -0.000 0.000 0.285 72 E C -2.108 174.651 176.600 0.266 0.000 0.925 72 E CA -0.802 55.762 56.400 0.273 0.000 0.779 72 E CB 2.050 31.818 29.700 0.113 0.000 1.233 72 E HN 0.851 nan 8.360 nan 0.000 0.414 73 M N 3.657 123.400 119.600 0.239 0.000 2.253 73 M HA 0.423 4.903 4.480 -0.000 0.000 0.314 73 M C -0.662 175.667 176.300 0.049 0.000 1.019 73 M CA -0.600 54.769 55.300 0.116 0.000 0.932 73 M CB 2.145 34.851 32.600 0.177 0.000 1.606 73 M HN 0.232 nan 8.290 nan 0.000 0.430 74 K N 1.516 121.907 120.400 -0.015 0.000 2.267 74 K HA 0.456 4.776 4.320 -0.000 0.000 0.246 74 K C -1.387 175.195 176.600 -0.030 0.000 0.954 74 K CA -0.747 55.534 56.287 -0.010 0.000 0.824 74 K CB 1.668 34.165 32.500 -0.005 0.000 1.167 74 K HN 0.525 nan 8.250 nan 0.000 0.431 75 D N 2.323 122.719 120.400 -0.007 0.000 2.294 75 D HA 0.379 5.019 4.640 -0.000 0.000 0.250 75 D C -0.087 176.223 176.300 0.016 0.000 1.058 75 D CA -0.200 53.803 54.000 0.004 0.000 0.950 75 D CB 1.019 41.830 40.800 0.018 0.000 1.158 75 D HN 0.488 nan 8.370 nan 0.000 0.453 76 I N -3.240 117.357 120.570 0.044 0.000 2.769 76 I HA 0.497 4.667 4.170 -0.000 0.000 0.298 76 I C -0.874 175.298 176.117 0.091 0.000 1.128 76 I CA -1.202 60.139 61.300 0.067 0.000 1.031 76 I CB 2.096 40.148 38.000 0.087 0.000 1.235 76 I HN 0.024 nan 8.210 nan 0.000 0.423 77 K N 3.496 123.929 120.400 0.056 0.000 2.270 77 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 77 K C -1.038 175.550 176.600 -0.018 0.000 1.023 77 K CA -0.449 55.842 56.287 0.007 0.000 0.955 77 K CB 0.430 32.921 32.500 -0.015 0.000 0.975 77 K HN 0.563 nan 8.250 nan 0.000 0.471 78 D N 2.697 122.964 120.400 -0.222 0.000 2.861 78 D HA 0.118 4.758 4.640 -0.000 0.000 0.357 78 D C -0.975 175.174 176.300 -0.251 0.000 1.250 78 D CA -0.278 53.618 54.000 -0.173 0.000 0.802 78 D CB -0.054 40.636 40.800 -0.183 0.000 1.141 78 D HN 0.387 nan 8.370 nan 0.000 0.489 79 Y N 0.317 120.610 120.300 -0.012 0.000 2.446 79 Y HA 0.301 4.850 4.550 -0.000 0.000 0.338 79 Y C 0.504 176.395 175.900 -0.015 0.000 1.055 79 Y CA -1.066 57.023 58.100 -0.018 0.000 1.101 79 Y CB 1.433 39.877 38.460 -0.026 0.000 1.221 79 Y HN -0.176 nan 8.280 nan 0.000 0.460 80 D N 4.181 124.677 120.400 0.159 0.000 2.350 80 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 80 D C -2.511 173.829 176.300 0.068 0.000 1.119 80 D CA -1.613 52.445 54.000 0.097 0.000 0.886 80 D CB 0.669 41.517 40.800 0.080 0.000 1.195 80 D HN 0.127 nan 8.370 nan 0.000 0.437 81 P HA 0.170 nan 4.420 nan 0.000 0.263 81 P C -1.234 176.108 177.300 0.071 0.000 1.175 81 P CA 0.337 63.477 63.100 0.067 0.000 0.761 81 P CB 0.547 32.304 31.700 0.095 0.000 0.794 82 A N 2.738 125.616 122.820 0.096 0.000 2.465 82 A HA 0.487 4.807 4.320 -0.000 0.000 0.292 82 A C -0.665 177.043 177.584 0.208 0.000 1.041 82 A CA -0.376 51.717 52.037 0.093 0.000 0.718 82 A CB 0.969 19.942 19.000 -0.044 0.000 1.266 82 A HN 0.458 nan 8.150 nan 0.000 0.403 83 D N 0.799 121.268 120.400 0.114 0.000 2.539 83 D HA 0.462 5.102 4.640 -0.000 0.000 0.232 83 D C 0.611 176.993 176.300 0.136 0.000 1.256 83 D CA 1.074 55.156 54.000 0.137 0.000 0.810 83 D CB 1.202 42.067 40.800 0.109 0.000 1.090 83 D HN 1.284 nan 8.370 nan 0.000 0.519 84 G N 0.118 108.986 108.800 0.113 0.000 2.302 84 G HA2 0.130 4.090 3.960 -0.000 0.000 0.276 84 G HA3 0.130 4.090 3.960 -0.000 0.000 0.276 84 G C -1.685 173.154 174.900 -0.101 0.000 1.316 84 G CA -0.994 44.166 45.100 0.100 0.000 0.988 84 G HN 0.039 nan 8.290 nan 0.000 0.479 85 I N 0.211 120.750 120.570 -0.051 0.000 2.828 85 I HA 0.756 4.926 4.170 -0.000 0.000 0.302 85 I C -0.654 175.501 176.117 0.062 0.000 1.101 85 I CA -1.033 60.182 61.300 -0.142 0.000 1.031 85 I CB 2.474 40.254 38.000 -0.367 0.000 1.231 85 I HN 0.681 nan 8.210 nan 0.000 0.427 86 I N 4.173 124.780 120.570 0.061 0.000 2.534 86 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 86 I C -1.598 174.667 176.117 0.246 0.000 1.094 86 I CA -0.557 60.836 61.300 0.156 0.000 1.055 86 I CB 1.562 39.534 38.000 -0.047 0.000 1.225 86 I HN 0.462 nan 8.210 nan 0.000 0.435 87 F N 10.089 130.126 119.950 0.145 0.000 2.438 87 F HA 0.598 5.125 4.527 -0.000 0.000 0.356 87 F C -1.104 174.715 175.800 0.033 0.000 1.099 87 F CA -0.537 57.374 58.000 -0.148 0.000 1.185 87 F CB 0.512 39.512 39.000 0.000 0.000 1.115 87 F HN 0.336 nan 8.300 nan 0.000 0.526 88 F N 5.178 124.605 119.950 -0.872 0.000 2.650 88 F HA 0.826 5.353 4.527 -0.000 0.000 0.320 88 F C -1.810 173.529 175.800 -0.769 0.000 1.091 88 F CA -1.584 56.010 58.000 -0.677 0.000 0.962 88 F CB 1.327 40.050 39.000 -0.463 0.000 1.363 88 F HN 0.212 nan 8.300 nan 0.000 0.482 89 I N 1.861 122.193 120.570 -0.397 0.000 2.533 89 I HA 0.817 4.987 4.170 -0.000 0.000 0.290 89 I C -0.496 175.485 176.117 -0.226 0.000 1.056 89 I CA -0.904 60.021 61.300 -0.626 0.000 1.057 89 I CB 1.702 39.257 38.000 -0.741 0.000 1.240 89 I HN 1.039 nan 8.210 nan 0.000 0.423 90 A N 6.569 129.229 122.820 -0.266 0.000 2.567 90 A HA 0.900 5.220 4.320 -0.000 0.000 0.289 90 A C -2.993 174.453 177.584 -0.229 0.000 1.177 90 A CA -1.642 50.308 52.037 -0.145 0.000 0.694 90 A CB 1.485 20.517 19.000 0.053 0.000 1.292 90 A HN 0.387 nan 8.150 nan 0.000 0.425 91 P HA 0.151 nan 4.420 nan 0.000 0.271 91 P C 0.439 177.656 177.300 -0.139 0.000 1.216 91 P CA 0.183 63.153 63.100 -0.216 0.000 0.776 91 P CB 0.474 32.027 31.700 -0.245 0.000 0.881 92 E N 1.881 122.010 120.200 -0.118 0.000 2.339 92 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 92 E C 0.170 176.724 176.600 -0.077 0.000 1.015 92 E CA 1.789 58.131 56.400 -0.097 0.000 0.841 92 E CB -0.679 28.971 29.700 -0.084 0.000 0.754 92 E HN 0.528 nan 8.360 nan 0.000 0.508 93 D N 0.358 120.718 120.400 -0.065 0.000 2.342 93 D HA -0.017 4.622 4.640 -0.000 0.000 0.221 93 D C 0.337 176.616 176.300 -0.035 0.000 1.101 93 D CA -0.104 53.870 54.000 -0.045 0.000 0.837 93 D CB 0.338 41.119 40.800 -0.031 0.000 0.938 93 D HN 0.013 nan 8.370 nan 0.000 0.508 94 T N 0.271 114.802 114.554 -0.038 0.000 2.933 94 T HA 0.044 4.394 4.350 -0.000 0.000 0.306 94 T C -0.328 174.367 174.700 -0.008 0.000 1.045 94 T CA 0.236 62.329 62.100 -0.012 0.000 1.143 94 T CB 0.403 69.289 68.868 0.030 0.000 1.003 94 T HN 0.099 nan 8.240 nan 0.000 0.540 95 Q N 3.008 122.800 119.800 -0.015 0.000 2.456 95 Q HA 0.397 4.737 4.340 -0.000 0.000 0.284 95 Q C -0.270 175.703 176.000 -0.046 0.000 1.061 95 Q CA -0.773 55.016 55.803 -0.023 0.000 0.799 95 Q CB 1.969 30.695 28.738 -0.019 0.000 1.445 95 Q HN 0.761 nan 8.270 nan 0.000 0.411 96 I N 3.173 123.712 120.570 -0.052 0.000 2.742 96 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 96 I C -1.832 174.247 176.117 -0.063 0.000 1.186 96 I CA -1.083 60.170 61.300 -0.078 0.000 1.417 96 I CB 0.044 38.005 38.000 -0.065 0.000 1.377 96 I HN 0.149 nan 8.210 nan 0.000 0.556 97 P HA -0.040 nan 4.420 nan 0.000 0.260 97 P C -0.376 176.903 177.300 -0.035 0.000 1.172 97 P CA -0.006 63.066 63.100 -0.046 0.000 0.760 97 P CB 0.440 32.109 31.700 -0.051 0.000 0.773 98 A N 4.175 126.982 122.820 -0.021 0.000 2.567 98 A HA 0.387 4.707 4.320 -0.000 0.000 0.240 98 A C 1.583 179.159 177.584 -0.014 0.000 1.053 98 A CA 0.608 52.635 52.037 -0.016 0.000 0.755 98 A CB -1.044 17.950 19.000 -0.010 0.000 0.978 98 A HN 0.918 nan 8.150 nan 0.000 0.507 99 G N 1.616 110.407 108.800 -0.014 0.000 2.179 99 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 99 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 99 G C 0.556 175.449 174.900 -0.012 0.000 1.010 99 G CA 0.722 45.816 45.100 -0.010 0.000 0.736 99 G HN 1.722 nan 8.290 nan 0.000 0.513 100 S N -0.468 115.218 115.700 -0.023 0.000 2.558 100 S HA 0.350 4.820 4.470 -0.000 0.000 0.288 100 S C 1.720 176.307 174.600 -0.022 0.000 1.318 100 S CA 0.280 58.462 58.200 -0.030 0.000 1.056 100 S CB 0.075 63.242 63.200 -0.055 0.000 0.853 100 S HN 1.069 nan 8.310 nan 0.000 0.505 101 I N 2.074 122.637 120.570 -0.012 0.000 3.914 101 I HA 0.441 4.611 4.170 -0.000 0.000 0.333 101 I C 1.141 177.252 176.117 -0.011 0.000 1.449 101 I CA -0.244 61.055 61.300 -0.002 0.000 1.135 101 I CB -1.065 36.948 38.000 0.022 0.000 1.073 101 I HN 0.831 nan 8.210 nan 0.000 0.401 102 G N 2.232 111.011 108.800 -0.035 0.000 2.634 102 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.309 102 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.309 102 G C 0.766 175.648 174.900 -0.030 0.000 1.265 102 G CA 0.739 45.808 45.100 -0.053 0.000 0.998 102 G HN 1.407 nan 8.290 nan 0.000 0.551 103 G N -1.125 107.660 108.800 -0.026 0.000 2.614 103 G HA2 0.129 4.088 3.960 -0.000 0.000 0.303 103 G HA3 0.129 4.088 3.960 -0.000 0.000 0.303 103 G C 1.908 176.836 174.900 0.046 0.000 1.270 103 G CA 2.239 47.347 45.100 0.013 0.000 0.988 103 G HN 2.463 nan 8.290 nan 0.000 0.551 104 G N -0.438 108.457 108.800 0.158 0.000 2.653 104 G HA2 0.177 4.137 3.960 -0.000 0.000 0.212 104 G HA3 0.177 4.137 3.960 -0.000 0.000 0.212 104 G C 1.664 176.537 174.900 -0.045 0.000 1.138 104 G CA 2.223 47.447 45.100 0.207 0.000 0.782 104 G HN 1.851 nan 8.290 nan 0.000 0.535 105 T N -1.668 112.832 114.554 -0.090 0.000 3.081 105 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 105 T C 1.492 176.049 174.700 -0.239 0.000 1.100 105 T CA 0.037 62.001 62.100 -0.225 0.000 1.038 105 T CB -0.197 68.585 68.868 -0.143 0.000 0.962 105 T HN 0.359 nan 8.240 nan 0.000 0.516 106 L N 0.751 121.865 121.223 -0.183 0.000 3.970 106 L HA -0.235 4.105 4.340 -0.000 0.000 0.425 106 L C 1.297 177.983 176.870 -0.307 0.000 1.162 106 L CA 0.475 55.180 54.840 -0.225 0.000 0.968 106 L CB -2.479 39.441 42.059 -0.232 0.000 1.896 106 L HN 0.697 nan 8.230 nan 0.000 1.006 107 G N -0.482 108.160 108.800 -0.264 0.000 2.273 107 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.280 107 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.280 107 G C 0.426 175.076 174.900 -0.416 0.000 1.047 107 G CA 0.693 45.625 45.100 -0.280 0.000 0.869 107 G HN 1.149 nan 8.290 nan 0.000 0.502 108 V N -3.764 115.864 119.914 -0.477 0.000 3.509 108 V HA 0.674 4.794 4.120 -0.000 0.000 0.286 108 V C 0.482 176.393 176.094 -0.305 0.000 1.618 108 V CA 0.910 62.829 62.300 -0.636 0.000 1.088 108 V CB 0.025 31.046 31.823 -1.336 0.000 0.909 108 V HN 1.638 nan 8.190 nan 0.000 0.429 109 S N 0.485 116.085 115.700 -0.167 0.000 2.618 109 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 109 S C -0.784 173.795 174.600 -0.034 0.000 1.138 109 S CA -0.074 58.124 58.200 -0.003 0.000 0.844 109 S CB 2.498 65.711 63.200 0.022 0.000 1.127 109 S HN 0.464 nan 8.310 nan 0.000 0.474 110 D N 0.695 121.099 120.400 0.007 0.000 2.376 110 D HA 0.273 4.912 4.640 -0.000 0.000 0.268 110 D C 1.113 177.443 176.300 0.049 0.000 1.252 110 D CA -0.246 53.765 54.000 0.018 0.000 1.041 110 D CB -0.861 39.955 40.800 0.028 0.000 1.109 110 D HN 0.447 nan 8.370 nan 0.000 0.552 111 T N -1.130 113.469 114.554 0.075 0.000 2.962 111 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 111 T C 1.314 176.138 174.700 0.208 0.000 1.088 111 T CA 0.757 62.936 62.100 0.132 0.000 1.127 111 T CB -0.079 68.840 68.868 0.084 0.000 0.883 111 T HN 0.261 nan 8.240 nan 0.000 0.493 112 K N 0.447 120.940 120.400 0.155 0.000 2.459 112 K HA 0.203 4.523 4.320 -0.000 0.000 0.193 112 K C 1.646 178.404 176.600 0.263 0.000 1.030 112 K CA 0.523 56.917 56.287 0.178 0.000 1.026 112 K CB -0.147 32.407 32.500 0.090 0.000 0.809 112 K HN 0.461 nan 8.250 nan 0.000 0.504 113 G N 0.718 109.620 108.800 0.170 0.000 2.141 113 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.242 113 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.242 113 G C 0.144 175.027 174.900 -0.029 0.000 0.982 113 G CA 0.274 45.320 45.100 -0.090 0.000 0.662 113 G HN 0.544 nan 8.290 nan 0.000 0.527 114 A N -0.757 122.075 122.820 0.020 0.000 2.337 114 A HA 1.085 5.405 4.320 -0.000 0.000 0.331 114 A C 0.614 178.230 177.584 0.053 0.000 1.137 114 A CA 0.353 52.391 52.037 0.002 0.000 0.807 114 A CB 1.882 20.872 19.000 -0.016 0.000 1.250 114 A HN 2.020 nan 8.150 nan 0.000 0.468 115 G N -0.907 107.908 108.800 0.024 0.000 2.488 115 G HA2 0.466 4.426 3.960 -0.000 0.000 0.301 115 G HA3 0.466 4.426 3.960 -0.000 0.000 0.301 115 G C -1.574 173.342 174.900 0.026 0.000 1.339 115 G CA -0.607 44.579 45.100 0.142 0.000 0.803 115 G HN 0.976 nan 8.290 nan 0.000 0.482 116 H N -0.075 119.022 119.070 0.044 0.000 2.700 116 H HA 0.607 5.163 4.556 -0.000 0.000 0.269 116 H C -0.746 174.622 175.328 0.068 0.000 1.222 116 H CA -0.854 55.171 56.048 -0.038 0.000 1.254 116 H CB 0.028 29.791 29.762 0.001 0.000 1.413 116 H HN 0.526 nan 8.280 nan 0.000 0.507 117 F N 1.667 121.675 119.950 0.096 0.000 2.807 117 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 117 F C -2.483 173.310 175.800 -0.011 0.000 1.162 117 F CA -1.062 56.931 58.000 -0.013 0.000 0.910 117 F CB 0.679 39.634 39.000 -0.074 0.000 1.314 117 F HN -0.009 nan 8.300 nan 0.000 0.454 118 V N 0.910 120.963 119.914 0.231 0.000 2.760 118 V HA 0.965 5.085 4.120 -0.000 0.000 0.309 118 V C -0.172 176.055 176.094 0.222 0.000 1.077 118 V CA 0.106 62.487 62.300 0.135 0.000 0.910 118 V CB 1.427 33.264 31.823 0.023 0.000 1.008 118 V HN 1.453 nan 8.190 nan 0.000 0.424 119 G N 2.582 111.524 108.800 0.238 0.000 2.506 119 G HA2 0.581 4.541 3.960 -0.000 0.000 0.292 119 G HA3 0.581 4.541 3.960 -0.000 0.000 0.292 119 G C -2.030 172.995 174.900 0.208 0.000 1.425 119 G CA -0.465 44.748 45.100 0.189 0.000 0.788 119 G HN 0.582 nan 8.290 nan 0.000 0.490 120 V N 1.084 121.158 119.914 0.267 0.000 2.384 120 V HA 0.533 4.653 4.120 -0.000 0.000 0.287 120 V C 0.106 176.247 176.094 0.078 0.000 1.020 120 V CA -0.680 61.729 62.300 0.181 0.000 0.850 120 V CB 0.942 32.960 31.823 0.324 0.000 0.987 120 V HN 0.964 nan 8.190 nan 0.000 0.436 121 E N 3.590 123.713 120.200 -0.129 0.000 2.232 121 E HA 0.672 5.022 4.350 -0.000 0.000 0.265 121 E C -1.498 174.781 176.600 -0.535 0.000 1.001 121 E CA -0.764 55.557 56.400 -0.132 0.000 0.870 121 E CB 1.745 31.425 29.700 -0.032 0.000 1.175 121 E HN 0.413 nan 8.360 nan 0.000 0.407 122 F N 0.748 120.657 119.950 -0.068 0.000 2.564 122 F HA 0.187 4.714 4.527 -0.000 0.000 0.329 122 F C -0.297 175.533 175.800 0.050 0.000 1.458 122 F CA -0.924 57.029 58.000 -0.079 0.000 1.117 122 F CB 0.858 39.732 39.000 -0.210 0.000 1.383 122 F HN 0.431 nan 8.300 nan 0.000 0.571 123 D N 1.451 121.835 120.400 -0.026 0.000 2.434 123 D HA -0.004 4.636 4.640 -0.000 0.000 0.252 123 D C 1.201 177.457 176.300 -0.073 0.000 1.185 123 D CA 0.666 54.582 54.000 -0.139 0.000 0.886 123 D CB 1.268 41.801 40.800 -0.445 0.000 1.148 123 D HN 0.493 nan 8.370 nan 0.000 0.483 124 T N 1.368 115.989 114.554 0.111 0.000 3.044 124 T HA 0.095 4.445 4.350 -0.000 0.000 0.260 124 T C 0.011 174.850 174.700 0.231 0.000 1.019 124 T CA -0.346 61.854 62.100 0.165 0.000 0.921 124 T CB -0.129 68.860 68.868 0.203 0.000 1.053 124 T HN 0.295 nan 8.240 nan 0.000 0.533 125 Y N 1.370 121.719 120.300 0.083 0.000 2.406 125 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 125 Y C -0.497 175.495 175.900 0.154 0.000 0.975 125 Y CA -1.628 56.537 58.100 0.109 0.000 1.056 125 Y CB 2.387 40.907 38.460 0.101 0.000 1.210 125 Y HN 0.060 nan 8.280 nan 0.000 0.448 126 S N 4.846 120.287 115.700 -0.433 0.000 2.400 126 S HA 0.312 4.781 4.470 -0.000 0.000 0.295 126 S C -1.147 173.306 174.600 -0.244 0.000 1.113 126 S CA -0.521 57.557 58.200 -0.204 0.000 1.064 126 S CB -0.793 62.311 63.200 -0.161 0.000 0.990 126 S HN 0.654 nan 8.310 nan 0.000 0.502 127 N N 2.987 121.698 118.700 0.018 0.000 2.546 127 N HA 0.177 4.917 4.740 -0.000 0.000 0.238 127 N C 1.059 176.556 175.510 -0.021 0.000 0.984 127 N CA -0.434 52.647 53.050 0.051 0.000 0.935 127 N CB 1.585 40.201 38.487 0.214 0.000 1.122 127 N HN 0.552 nan 8.380 nan 0.000 0.510 128 S N 1.637 117.299 115.700 -0.063 0.000 2.407 128 S HA -0.307 4.163 4.470 -0.000 0.000 0.235 128 S C 1.507 176.033 174.600 -0.124 0.000 1.036 128 S CA 1.191 59.348 58.200 -0.072 0.000 1.013 128 S CB -0.303 62.860 63.200 -0.062 0.000 0.820 128 S HN 0.687 nan 8.310 nan 0.000 0.476 129 E N 0.963 121.010 120.200 -0.255 0.000 2.333 129 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 129 E C 0.569 176.862 176.600 -0.512 0.000 1.007 129 E CA 1.008 57.140 56.400 -0.446 0.000 0.845 129 E CB -0.599 28.696 29.700 -0.674 0.000 0.766 129 E HN 0.906 nan 8.360 nan 0.000 0.507 130 Y N 0.655 120.977 120.300 0.036 0.000 2.682 130 Y HA 0.277 4.827 4.550 -0.000 0.000 0.251 130 Y C -0.010 175.905 175.900 0.024 0.000 1.172 130 Y CA -0.717 57.405 58.100 0.037 0.000 1.186 130 Y CB 0.300 38.797 38.460 0.061 0.000 1.216 130 Y HN -0.156 nan 8.280 nan 0.000 0.540 131 N N 0.989 119.736 118.700 0.080 0.000 2.735 131 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 131 N C -1.036 174.489 175.510 0.025 0.000 1.083 131 N CA 1.019 54.091 53.050 0.036 0.000 0.703 131 N CB -1.018 37.488 38.487 0.031 0.000 1.005 131 N HN 0.437 nan 8.380 nan 0.000 0.550 132 D N 0.686 121.119 120.400 0.056 0.000 2.382 132 D HA 0.234 4.873 4.640 -0.000 0.000 0.240 132 D C -1.753 174.495 176.300 -0.087 0.000 1.146 132 D CA -0.694 53.316 54.000 0.017 0.000 0.897 132 D CB 0.543 41.449 40.800 0.177 0.000 1.197 132 D HN 0.115 nan 8.370 nan 0.000 0.432 133 P HA 0.135 nan 4.420 nan 0.000 0.274 133 P C -1.892 175.386 177.300 -0.036 0.000 1.246 133 P CA -0.918 62.083 63.100 -0.164 0.000 0.795 133 P CB 0.299 31.840 31.700 -0.264 0.000 1.006 134 P HA -0.056 nan 4.420 nan 0.000 0.239 134 P C -0.123 177.201 177.300 0.040 0.000 1.184 134 P CA 1.100 64.202 63.100 0.003 0.000 0.760 134 P CB -0.085 31.613 31.700 -0.004 0.000 0.884 135 T N -4.446 110.174 114.554 0.109 0.000 2.864 135 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 135 T C -0.618 174.265 174.700 0.306 0.000 1.166 135 T CA -0.882 61.307 62.100 0.149 0.000 1.007 135 T CB 1.026 69.958 68.868 0.107 0.000 1.219 135 T HN -0.313 nan 8.240 nan 0.000 0.506 136 D N 2.251 122.769 120.400 0.196 0.000 2.563 136 D HA 0.221 4.861 4.640 -0.000 0.000 0.229 136 D C 0.507 177.025 176.300 0.364 0.000 1.159 136 D CA 1.199 55.309 54.000 0.183 0.000 0.869 136 D CB 0.074 40.900 40.800 0.043 0.000 1.203 136 D HN 0.847 nan 8.370 nan 0.000 0.478 137 H N -2.812 116.514 119.070 0.426 0.000 2.917 137 H HA 0.538 5.094 4.556 -0.000 0.000 0.299 137 H C -1.585 173.901 175.328 0.264 0.000 1.418 137 H CA -0.957 55.322 56.048 0.385 0.000 1.138 137 H CB 0.095 29.973 29.762 0.193 0.000 1.830 137 H HN 0.119 nan 8.280 nan 0.000 0.514 138 V N 0.019 120.042 119.914 0.181 0.000 2.680 138 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 138 V C 0.367 176.450 176.094 -0.018 0.000 1.052 138 V CA -0.003 62.172 62.300 -0.207 0.000 0.908 138 V CB 1.545 33.100 31.823 -0.447 0.000 1.001 138 V HN 1.104 nan 8.190 nan 0.000 0.431 139 G N 3.190 111.947 108.800 -0.071 0.000 2.696 139 G HA2 0.662 4.622 3.960 -0.000 0.000 0.295 139 G HA3 0.662 4.622 3.960 -0.000 0.000 0.295 139 G C -1.539 173.365 174.900 0.006 0.000 1.398 139 G CA -0.638 44.475 45.100 0.022 0.000 0.920 139 G HN 0.388 nan 8.290 nan 0.000 0.492 140 I N 1.724 122.316 120.570 0.038 0.000 2.342 140 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 140 I C -0.751 175.409 176.117 0.073 0.000 1.010 140 I CA -0.622 60.718 61.300 0.067 0.000 1.308 140 I CB 1.346 39.388 38.000 0.069 0.000 1.400 140 I HN 0.294 nan 8.210 nan 0.000 0.488 141 D N 5.512 125.974 120.400 0.104 0.000 2.350 141 D HA 0.534 5.174 4.640 -0.000 0.000 0.245 141 D C -0.665 175.645 176.300 0.016 0.000 1.036 141 D CA -0.194 53.866 54.000 0.101 0.000 0.848 141 D CB 2.765 43.718 40.800 0.255 0.000 1.307 141 D HN 0.075 nan 8.370 nan 0.000 0.469 142 V N 2.596 122.443 119.914 -0.111 0.000 2.462 142 V HA 0.263 4.383 4.120 -0.000 0.000 0.288 142 V C 0.309 176.176 176.094 -0.378 0.000 1.020 142 V CA -0.920 61.255 62.300 -0.208 0.000 0.857 142 V CB 0.764 32.527 31.823 -0.099 0.000 1.013 142 V HN 0.724 nan 8.190 nan 0.000 0.431 143 N N 1.865 120.128 118.700 -0.727 0.000 2.693 143 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 143 N C 0.048 175.202 175.510 -0.594 0.000 1.119 143 N CA 1.091 53.691 53.050 -0.749 0.000 0.717 143 N CB -0.318 37.959 38.487 -0.350 0.000 1.071 143 N HN 0.773 nan 8.380 nan 0.000 0.555 144 S N -1.262 114.079 115.700 -0.599 0.000 2.578 144 S HA 0.301 4.771 4.470 -0.000 0.000 0.285 144 S C 0.447 175.059 174.600 0.020 0.000 1.126 144 S CA -0.380 57.714 58.200 -0.177 0.000 0.878 144 S CB 1.198 64.335 63.200 -0.106 0.000 1.091 144 S HN 0.373 nan 8.310 nan 0.000 0.450 145 V N 0.309 120.251 119.914 0.047 0.000 3.510 145 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 145 V C 0.686 176.789 176.094 0.014 0.000 1.201 145 V CA 1.134 63.436 62.300 0.004 0.000 1.166 145 V CB -0.673 30.991 31.823 -0.265 0.000 0.825 145 V HN 0.776 nan 8.190 nan 0.000 0.484 146 D N 2.001 122.425 120.400 0.039 0.000 2.483 146 D HA 0.147 4.787 4.640 -0.000 0.000 0.220 146 D C 0.288 176.621 176.300 0.055 0.000 1.173 146 D CA 0.206 54.261 54.000 0.092 0.000 0.964 146 D CB 0.057 40.919 40.800 0.104 0.000 1.046 146 D HN 0.409 nan 8.370 nan 0.000 0.517 147 S N 1.821 117.561 115.700 0.067 0.000 2.715 147 S HA -0.059 4.411 4.470 -0.000 0.000 0.318 147 S C 1.705 176.321 174.600 0.027 0.000 1.242 147 S CA -0.458 57.774 58.200 0.052 0.000 1.044 147 S CB 1.088 64.326 63.200 0.063 0.000 0.760 147 S HN 0.375 nan 8.310 nan 0.000 0.501 148 V N 3.270 123.196 119.914 0.020 0.000 3.305 148 V HA 0.101 4.221 4.120 -0.000 0.000 0.269 148 V C 0.843 176.945 176.094 0.013 0.000 1.157 148 V CA 1.185 63.491 62.300 0.010 0.000 1.157 148 V CB -1.120 30.707 31.823 0.007 0.000 0.772 148 V HN 0.830 nan 8.190 nan 0.000 0.498 149 K N -0.056 120.355 120.400 0.018 0.000 2.688 149 K HA 0.360 4.680 4.320 -0.000 0.000 0.270 149 K C -0.802 175.810 176.600 0.019 0.000 1.013 149 K CA 0.080 56.376 56.287 0.015 0.000 0.924 149 K CB 1.670 34.182 32.500 0.020 0.000 1.378 149 K HN 0.174 nan 8.250 nan 0.000 0.402 150 T N -1.149 113.410 114.554 0.008 0.000 2.838 150 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 150 T C -1.396 173.326 174.700 0.036 0.000 1.113 150 T CA -0.705 61.409 62.100 0.023 0.000 1.008 150 T CB 1.809 70.648 68.868 -0.047 0.000 1.259 150 T HN 0.478 nan 8.240 nan 0.000 0.520 151 V N 1.349 121.313 119.914 0.083 0.000 2.752 151 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 151 V C -3.006 173.199 176.094 0.186 0.000 1.133 151 V CA -2.079 60.282 62.300 0.101 0.000 0.919 151 V CB 2.124 33.997 31.823 0.083 0.000 1.026 151 V HN 0.897 nan 8.190 nan 0.000 0.429 152 P HA 0.132 nan 4.420 nan 0.000 0.261 152 P C -1.477 176.024 177.300 0.336 0.000 1.173 152 P CA 0.691 63.926 63.100 0.225 0.000 0.760 152 P CB 0.135 31.920 31.700 0.143 0.000 0.783 153 W N 3.860 125.243 121.300 0.140 0.000 3.047 153 W HA 0.548 5.208 4.660 -0.000 0.000 0.341 153 W C -1.702 174.896 176.519 0.132 0.000 1.225 153 W CA -0.654 56.773 57.345 0.137 0.000 1.150 153 W CB 1.463 31.020 29.460 0.161 0.000 1.470 153 W HN 0.159 nan 8.180 nan 0.000 0.578 154 N N 1.835 120.031 118.700 -0.840 0.000 2.480 154 N HA 0.341 5.081 4.740 -0.000 0.000 0.289 154 N C -1.880 172.884 175.510 -1.243 0.000 1.073 154 N CA -0.311 52.281 53.050 -0.763 0.000 0.885 154 N CB 2.138 40.424 38.487 -0.334 0.000 1.421 154 N HN 0.317 nan 8.380 nan 0.000 0.503 155 S N 3.009 118.134 115.700 -0.958 0.000 2.430 155 S HA 0.430 4.900 4.470 -0.000 0.000 0.289 155 S C -0.665 173.776 174.600 -0.265 0.000 1.143 155 S CA -0.490 57.301 58.200 -0.682 0.000 1.067 155 S CB -0.030 62.965 63.200 -0.343 0.000 0.964 155 S HN 0.339 nan 8.310 nan 0.000 0.485 156 V N 5.358 125.175 119.914 -0.161 0.000 2.370 156 V HA 0.353 4.473 4.120 -0.000 0.000 0.279 156 V C 0.685 176.774 176.094 -0.009 0.000 1.029 156 V CA -0.697 61.561 62.300 -0.070 0.000 0.870 156 V CB 1.446 33.236 31.823 -0.056 0.000 0.984 156 V HN 0.947 nan 8.190 nan 0.000 0.451 157 S N 4.298 119.995 115.700 -0.005 0.000 2.575 157 S HA 0.307 4.777 4.470 -0.000 0.000 0.295 157 S C 1.470 176.080 174.600 0.016 0.000 1.267 157 S CA 0.901 59.108 58.200 0.012 0.000 1.074 157 S CB -0.125 63.079 63.200 0.006 0.000 0.829 157 S HN 1.898 nan 8.310 nan 0.000 0.497 158 G N 3.048 111.864 108.800 0.026 0.000 2.220 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.269 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.269 158 G C 0.298 175.211 174.900 0.022 0.000 0.977 158 G CA 0.285 45.399 45.100 0.024 0.000 0.634 158 G HN 1.535 nan 8.290 nan 0.000 0.539 159 A N 0.104 122.937 122.820 0.023 0.000 2.409 159 A HA 0.656 4.976 4.320 -0.000 0.000 0.262 159 A C 0.567 178.148 177.584 -0.006 0.000 1.113 159 A CA 0.167 52.209 52.037 0.009 0.000 0.790 159 A CB 1.015 20.020 19.000 0.008 0.000 1.046 159 A HN 1.080 nan 8.150 nan 0.000 0.496 160 V N 3.844 123.738 119.914 -0.033 0.000 2.488 160 V HA 0.213 4.333 4.120 -0.000 0.000 0.277 160 V C 0.058 176.048 176.094 -0.172 0.000 1.046 160 V CA -0.108 62.142 62.300 -0.084 0.000 0.986 160 V CB 1.096 32.888 31.823 -0.053 0.000 0.989 160 V HN 0.570 nan 8.190 nan 0.000 0.475 161 V N 6.312 125.982 119.914 -0.407 0.000 2.347 161 V HA 0.362 4.482 4.120 -0.000 0.000 0.280 161 V C 0.165 175.954 176.094 -0.508 0.000 1.021 161 V CA -0.960 61.017 62.300 -0.538 0.000 0.847 161 V CB 1.254 32.478 31.823 -0.999 0.000 0.990 161 V HN 0.797 nan 8.190 nan 0.000 0.444 162 K N 3.711 123.953 120.400 -0.262 0.000 2.201 162 K HA 0.715 5.035 4.320 -0.000 0.000 0.278 162 K C -0.892 175.568 176.600 -0.233 0.000 1.027 162 K CA -0.417 55.745 56.287 -0.207 0.000 0.909 162 K CB 1.901 34.330 32.500 -0.118 0.000 1.062 162 K HN 0.469 nan 8.250 nan 0.000 0.465 163 V N 1.854 121.552 119.914 -0.361 0.000 2.823 163 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 163 V C -0.421 175.401 176.094 -0.453 0.000 1.072 163 V CA -0.795 61.242 62.300 -0.439 0.000 0.937 163 V CB 2.340 33.706 31.823 -0.762 0.000 1.013 163 V HN 0.794 nan 8.190 nan 0.000 0.430 164 T N 2.366 116.762 114.554 -0.264 0.000 2.916 164 T HA 0.699 5.049 4.350 -0.000 0.000 0.298 164 T C -1.099 173.556 174.700 -0.074 0.000 1.031 164 T CA -0.448 61.554 62.100 -0.163 0.000 0.993 164 T CB 1.913 70.727 68.868 -0.090 0.000 1.045 164 T HN 0.407 nan 8.240 nan 0.000 0.454 165 V N 4.038 123.951 119.914 -0.002 0.000 2.686 165 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 165 V C -0.817 175.328 176.094 0.085 0.000 1.065 165 V CA -0.777 61.591 62.300 0.113 0.000 0.894 165 V CB 1.807 33.809 31.823 0.299 0.000 1.004 165 V HN 0.780 nan 8.190 nan 0.000 0.424 166 I N 4.417 124.991 120.570 0.007 0.000 2.509 166 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 166 I C -1.499 174.497 176.117 -0.202 0.000 1.020 166 I CA -0.872 60.360 61.300 -0.114 0.000 1.088 166 I CB 2.129 40.074 38.000 -0.093 0.000 1.267 166 I HN 0.640 nan 8.210 nan 0.000 0.430 167 Y N 4.890 124.828 120.300 -0.603 0.000 2.526 167 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 167 Y C -0.578 175.127 175.900 -0.326 0.000 0.995 167 Y CA -1.152 56.596 58.100 -0.588 0.000 1.304 167 Y CB 0.900 38.641 38.460 -1.199 0.000 1.096 167 Y HN 0.583 nan 8.280 nan 0.000 0.499 168 D N 2.483 122.517 120.400 -0.610 0.000 2.312 168 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 168 D C 0.990 176.920 176.300 -0.615 0.000 1.150 168 D CA 0.533 54.263 54.000 -0.450 0.000 0.870 168 D CB 1.436 42.067 40.800 -0.283 0.000 1.153 168 D HN 0.524 nan 8.370 nan 0.000 0.457 169 S N 2.261 117.750 115.700 -0.351 0.000 2.371 169 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 169 S C 2.014 176.524 174.600 -0.149 0.000 1.029 169 S CA 0.994 59.065 58.200 -0.216 0.000 0.978 169 S CB -0.788 62.417 63.200 0.008 0.000 0.833 169 S HN 0.531 nan 8.310 nan 0.000 0.466 170 S N 2.527 118.157 115.700 -0.116 0.000 2.374 170 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 170 S C 2.081 176.626 174.600 -0.092 0.000 1.037 170 S CA 1.907 60.059 58.200 -0.079 0.000 1.024 170 S CB -1.743 61.419 63.200 -0.064 0.000 0.861 170 S HN 0.875 nan 8.310 nan 0.000 0.456 171 T N -1.945 112.529 114.554 -0.135 0.000 3.044 171 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 171 T C 0.449 175.068 174.700 -0.135 0.000 1.081 171 T CA 0.111 62.141 62.100 -0.116 0.000 1.040 171 T CB -0.600 68.202 68.868 -0.110 0.000 0.962 171 T HN 0.476 nan 8.240 nan 0.000 0.506 172 K N 1.507 121.766 120.400 -0.235 0.000 3.125 172 K HA -0.111 4.209 4.320 -0.000 0.000 0.268 172 K C -0.888 175.610 176.600 -0.169 0.000 1.078 172 K CA 0.605 56.751 56.287 -0.234 0.000 0.775 172 K CB -2.367 30.123 32.500 -0.018 0.000 1.253 172 K HN 0.505 nan 8.250 nan 0.000 0.486 173 T N 1.127 115.495 114.554 -0.310 0.000 2.779 173 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 173 T C -0.391 174.277 174.700 -0.053 0.000 0.987 173 T CA -0.784 61.245 62.100 -0.118 0.000 0.966 173 T CB 1.528 70.334 68.868 -0.104 0.000 0.933 173 T HN 0.212 nan 8.240 nan 0.000 0.442 174 L N 3.822 125.142 121.223 0.162 0.000 2.272 174 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 174 L C -0.209 176.737 176.870 0.126 0.000 1.045 174 L CA 0.092 55.083 54.840 0.250 0.000 0.842 174 L CB 0.163 42.410 42.059 0.313 0.000 1.224 174 L HN 0.524 nan 8.230 nan 0.000 0.430 175 S N 3.366 119.108 115.700 0.069 0.000 2.541 175 S HA 0.780 5.250 4.470 -0.000 0.000 0.283 175 S C -0.592 174.049 174.600 0.069 0.000 1.196 175 S CA -0.563 57.663 58.200 0.044 0.000 1.062 175 S CB 1.696 64.896 63.200 0.000 0.000 1.009 175 S HN 0.393 nan 8.310 nan 0.000 0.502 176 V N 1.870 121.821 119.914 0.061 0.000 2.638 176 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 176 V C -0.450 175.663 176.094 0.031 0.000 1.052 176 V CA -0.755 61.584 62.300 0.066 0.000 0.885 176 V CB 1.726 33.604 31.823 0.092 0.000 0.999 176 V HN 0.962 nan 8.190 nan 0.000 0.424 177 A N 4.204 127.033 122.820 0.015 0.000 2.319 177 A HA 0.846 5.166 4.320 -0.000 0.000 0.310 177 A C -1.038 176.545 177.584 -0.001 0.000 1.152 177 A CA -0.535 51.505 52.037 0.005 0.000 0.783 177 A CB 1.608 20.603 19.000 -0.008 0.000 1.184 177 A HN 0.672 nan 8.150 nan 0.000 0.474 178 V N 2.917 122.845 119.914 0.024 0.000 2.357 178 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 178 V C 0.014 176.147 176.094 0.064 0.000 1.018 178 V CA -0.199 62.126 62.300 0.043 0.000 0.841 178 V CB 1.688 33.541 31.823 0.051 0.000 0.991 178 V HN 0.893 nan 8.190 nan 0.000 0.437 179 T N 5.468 120.038 114.554 0.027 0.000 2.781 179 T HA 0.328 4.678 4.350 -0.000 0.000 0.305 179 T C 0.242 174.974 174.700 0.054 0.000 1.001 179 T CA -0.333 61.788 62.100 0.035 0.000 0.950 179 T CB 0.193 69.057 68.868 -0.006 0.000 0.955 179 T HN 0.641 nan 8.240 nan 0.000 0.471 180 N N 1.749 120.520 118.700 0.119 0.000 2.294 180 N HA 0.125 4.865 4.740 -0.000 0.000 0.248 180 N C 1.327 176.872 175.510 0.057 0.000 1.300 180 N CA -0.479 52.653 53.050 0.135 0.000 0.925 180 N CB 0.380 38.983 38.487 0.193 0.000 1.188 180 N HN 0.576 nan 8.380 nan 0.000 0.512 181 D N 0.095 120.522 120.400 0.044 0.000 2.137 181 D HA -0.252 4.388 4.640 -0.000 0.000 0.189 181 D C 0.893 177.202 176.300 0.016 0.000 0.998 181 D CA 1.916 55.925 54.000 0.016 0.000 0.839 181 D CB -0.338 40.467 40.800 0.009 0.000 0.962 181 D HN 0.757 nan 8.370 nan 0.000 0.446 182 N N -1.746 116.967 118.700 0.022 0.000 2.571 182 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 182 N C 1.356 176.879 175.510 0.023 0.000 1.154 182 N CA 0.640 53.701 53.050 0.019 0.000 0.907 182 N CB 0.327 38.825 38.487 0.018 0.000 0.977 182 N HN 0.407 nan 8.380 nan 0.000 0.449 183 G N 0.353 109.169 108.800 0.028 0.000 2.254 183 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 183 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 183 G C -0.491 174.431 174.900 0.037 0.000 1.003 183 G CA 0.099 45.214 45.100 0.026 0.000 0.622 183 G HN 0.448 nan 8.290 nan 0.000 0.507 184 D N 1.285 121.715 120.400 0.050 0.000 2.399 184 D HA 0.506 5.146 4.640 -0.000 0.000 0.241 184 D C 1.177 177.526 176.300 0.081 0.000 1.133 184 D CA 0.558 54.595 54.000 0.062 0.000 0.890 184 D CB 1.159 42.001 40.800 0.070 0.000 1.201 184 D HN 0.880 nan 8.370 nan 0.000 0.432 185 I N -2.410 118.205 120.570 0.075 0.000 2.750 185 I HA 0.620 4.790 4.170 -0.000 0.000 0.308 185 I C -0.676 175.502 176.117 0.102 0.000 1.016 185 I CA -0.536 60.813 61.300 0.081 0.000 1.098 185 I CB 2.228 40.257 38.000 0.048 0.000 1.279 185 I HN 0.014 nan 8.210 nan 0.000 0.454 186 T N 2.751 117.369 114.554 0.108 0.000 2.879 186 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 186 T C -0.306 174.427 174.700 0.056 0.000 0.993 186 T CA -0.558 61.608 62.100 0.110 0.000 0.975 186 T CB 1.605 70.579 68.868 0.176 0.000 0.981 186 T HN 0.921 nan 8.240 nan 0.000 0.439 187 T N 0.683 115.264 114.554 0.046 0.000 2.916 187 T HA 0.876 5.226 4.350 -0.000 0.000 0.292 187 T C -0.754 173.961 174.700 0.024 0.000 1.055 187 T CA -0.905 61.212 62.100 0.027 0.000 1.009 187 T CB 1.780 70.663 68.868 0.025 0.000 1.118 187 T HN 0.678 nan 8.240 nan 0.000 0.497 188 I N 0.435 121.016 120.570 0.019 0.000 2.787 188 I HA 0.699 4.869 4.170 -0.000 0.000 0.294 188 I C -1.644 174.492 176.117 0.032 0.000 1.365 188 I CA -0.854 60.459 61.300 0.021 0.000 1.029 188 I CB 1.752 39.756 38.000 0.006 0.000 1.313 188 I HN 1.211 nan 8.210 nan 0.000 0.431 189 A N 4.908 127.748 122.820 0.033 0.000 2.566 189 A HA 0.920 5.240 4.320 -0.000 0.000 0.292 189 A C -1.460 176.150 177.584 0.043 0.000 1.112 189 A CA -0.419 51.643 52.037 0.040 0.000 0.707 189 A CB 2.152 21.167 19.000 0.025 0.000 1.302 189 A HN 0.629 nan 8.150 nan 0.000 0.409 190 Q N -0.330 119.503 119.800 0.056 0.000 2.617 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.270 190 Q C -2.338 173.705 176.000 0.072 0.000 0.967 190 Q CA -0.382 55.455 55.803 0.055 0.000 0.887 190 Q CB 1.722 30.497 28.738 0.061 0.000 1.516 190 Q HN 0.891 nan 8.270 nan 0.000 0.395 191 V N 3.082 123.029 119.914 0.055 0.000 2.432 191 V HA 0.714 4.834 4.120 -0.000 0.000 0.275 191 V C -0.687 175.460 176.094 0.089 0.000 1.043 191 V CA -0.311 62.027 62.300 0.064 0.000 0.925 191 V CB 1.410 33.250 31.823 0.028 0.000 0.985 191 V HN 0.595 nan 8.190 nan 0.000 0.466 192 V N 4.010 124.018 119.914 0.157 0.000 2.524 192 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 192 V C -0.570 175.635 176.094 0.184 0.000 1.035 192 V CA -0.802 61.584 62.300 0.143 0.000 0.867 192 V CB 1.992 33.898 31.823 0.139 0.000 1.004 192 V HN 0.830 nan 8.190 nan 0.000 0.426 193 D N 4.175 124.630 120.400 0.091 0.000 2.402 193 D HA 0.275 4.915 4.640 -0.000 0.000 0.235 193 D C 1.101 177.414 176.300 0.022 0.000 1.226 193 D CA 0.010 54.050 54.000 0.066 0.000 0.918 193 D CB 1.029 41.822 40.800 -0.012 0.000 1.043 193 D HN 0.480 nan 8.370 nan 0.000 0.506 194 L N 3.263 124.528 121.223 0.071 0.000 2.131 194 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 194 L C 2.352 179.170 176.870 -0.085 0.000 1.092 194 L CA 0.840 55.693 54.840 0.022 0.000 0.759 194 L CB -0.302 41.783 42.059 0.044 0.000 0.903 194 L HN 0.379 nan 8.230 nan 0.000 0.435 195 K N 1.059 121.259 120.400 -0.334 0.000 2.362 195 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 195 K C 1.137 177.306 176.600 -0.718 0.000 1.046 195 K CA 1.105 56.730 56.287 -1.104 0.000 0.952 195 K CB 0.106 31.997 32.500 -1.015 0.000 0.753 195 K HN 0.277 nan 8.250 nan 0.000 0.466 196 A N 0.368 123.004 122.820 -0.307 0.000 2.676 196 A HA 0.258 4.578 4.320 -0.000 0.000 0.297 196 A C 0.377 177.922 177.584 -0.065 0.000 1.132 196 A CA -0.546 51.386 52.037 -0.174 0.000 0.972 196 A CB 0.369 19.284 19.000 -0.142 0.000 1.197 196 A HN 0.083 nan 8.150 nan 0.000 0.524 197 K N -1.187 119.211 120.400 -0.004 0.000 2.648 197 K HA 0.351 4.671 4.320 -0.000 0.000 0.194 197 K C -0.280 176.445 176.600 0.209 0.000 1.721 197 K CA 0.531 56.853 56.287 0.059 0.000 1.183 197 K CB 0.392 32.907 32.500 0.025 0.000 1.618 197 K HN 0.429 nan 8.250 nan 0.000 0.595 198 L N 2.897 124.250 121.223 0.217 0.000 2.350 198 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 198 L C -2.430 174.689 176.870 0.414 0.000 1.015 198 L CA -2.134 52.856 54.840 0.251 0.000 0.821 198 L CB 2.398 44.522 42.059 0.108 0.000 1.370 198 L HN -0.142 nan 8.230 nan 0.000 0.416 199 P HA 0.077 nan 4.420 nan 0.000 0.272 199 P C -0.024 177.264 177.300 -0.019 0.000 1.240 199 P CA -0.195 63.018 63.100 0.187 0.000 0.791 199 P CB 0.832 32.554 31.700 0.037 0.000 0.978 200 E N 0.504 120.404 120.200 -0.500 0.000 2.065 200 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 200 E C 0.325 176.623 176.600 -0.502 0.000 1.016 200 E CA 1.495 57.233 56.400 -1.102 0.000 0.818 200 E CB -0.112 29.035 29.700 -0.922 0.000 0.749 200 E HN 0.420 nan 8.360 nan 0.000 0.453 201 R N 0.365 120.701 120.500 -0.274 0.000 2.312 201 R HA 0.308 4.648 4.340 -0.000 0.000 0.311 201 R C -0.346 175.883 176.300 -0.118 0.000 1.004 201 R CA -0.398 55.611 56.100 -0.151 0.000 0.902 201 R CB 1.700 31.929 30.300 -0.118 0.000 1.073 201 R HN -0.032 nan 8.270 nan 0.000 0.457 202 V N -1.556 118.298 119.914 -0.099 0.000 3.156 202 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 202 V C -0.917 175.083 176.094 -0.157 0.000 1.234 202 V CA -1.166 61.036 62.300 -0.164 0.000 1.065 202 V CB 2.451 34.123 31.823 -0.252 0.000 1.088 202 V HN 0.593 nan 8.190 nan 0.000 0.451 203 K N 0.599 120.845 120.400 -0.256 0.000 2.371 203 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 203 K C -1.891 174.460 176.600 -0.415 0.000 0.934 203 K CA -0.331 55.840 56.287 -0.194 0.000 0.798 203 K CB 2.328 34.733 32.500 -0.158 0.000 1.204 203 K HN 0.581 nan 8.250 nan 0.000 0.427 204 F N 0.146 119.923 119.950 -0.290 0.000 2.440 204 F HA 0.708 5.235 4.527 -0.000 0.000 0.328 204 F C 0.992 176.404 175.800 -0.646 0.000 1.070 204 F CA -0.072 57.640 58.000 -0.480 0.000 1.011 204 F CB 2.103 40.990 39.000 -0.189 0.000 1.226 204 F HN 0.675 nan 8.300 nan 0.000 0.491 205 G N 0.287 108.448 108.800 -1.064 0.000 2.340 205 G HA2 0.528 4.488 3.960 -0.000 0.000 0.299 205 G HA3 0.528 4.488 3.960 -0.000 0.000 0.299 205 G C -2.337 171.646 174.900 -1.529 0.000 1.291 205 G CA -0.859 43.498 45.100 -1.238 0.000 0.841 205 G HN 0.294 nan 8.290 nan 0.000 0.500 206 F N 0.157 119.802 119.950 -0.508 0.000 2.556 206 F HA 0.809 5.336 4.527 -0.000 0.000 0.314 206 F C 0.444 176.276 175.800 0.053 0.000 1.106 206 F CA -0.790 57.087 58.000 -0.204 0.000 0.911 206 F CB 2.698 41.462 39.000 -0.394 0.000 1.190 206 F HN 0.534 nan 8.300 nan 0.000 0.448 207 S N 1.581 117.424 115.700 0.238 0.000 2.599 207 S HA 0.961 5.430 4.470 -0.000 0.000 0.294 207 S C -1.259 173.257 174.600 -0.140 0.000 1.094 207 S CA -0.322 57.876 58.200 -0.004 0.000 0.931 207 S CB 1.650 64.684 63.200 -0.276 0.000 1.093 207 S HN 1.049 nan 8.310 nan 0.000 0.488 208 A N 1.749 124.443 122.820 -0.210 0.000 2.574 208 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 208 A C -0.735 176.669 177.584 -0.300 0.000 1.062 208 A CA -0.460 51.360 52.037 -0.363 0.000 0.686 208 A CB 1.379 20.055 19.000 -0.540 0.000 1.285 208 A HN 1.540 nan 8.150 nan 0.000 0.403 209 S N -0.114 115.400 115.700 -0.310 0.000 2.607 209 S HA 0.942 5.412 4.470 -0.000 0.000 0.273 209 S C -0.052 174.494 174.600 -0.090 0.000 1.148 209 S CA -0.196 57.904 58.200 -0.166 0.000 0.833 209 S CB 1.424 64.540 63.200 -0.139 0.000 1.130 209 S HN 2.141 nan 8.310 nan 0.000 0.470 210 G N 0.005 108.771 108.800 -0.056 0.000 3.015 210 G HA2 0.786 4.746 3.960 -0.000 0.000 0.281 210 G HA3 0.786 4.746 3.960 -0.000 0.000 0.281 210 G C -0.340 174.519 174.900 -0.069 0.000 1.386 210 G CA -0.210 44.861 45.100 -0.048 0.000 0.959 210 G HN 1.454 nan 8.290 nan 0.000 0.522 211 S N -1.482 114.162 115.700 -0.093 0.000 3.516 211 S HA 0.520 4.990 4.470 -0.000 0.000 0.288 211 S C 1.135 175.693 174.600 -0.071 0.000 1.051 211 S CA 0.135 58.290 58.200 -0.075 0.000 1.109 211 S CB 0.508 63.652 63.200 -0.093 0.000 1.338 211 S HN 0.873 nan 8.310 nan 0.000 0.743 212 L N 1.185 122.386 121.223 -0.037 0.000 2.062 212 L HA 0.489 4.829 4.340 -0.000 0.000 0.202 212 L C 2.109 179.019 176.870 0.067 0.000 1.079 212 L CA 2.335 57.178 54.840 0.005 0.000 0.755 212 L CB -1.178 40.895 42.059 0.024 0.000 0.913 212 L HN 0.872 nan 8.230 nan 0.000 0.445 213 G N -1.191 107.662 108.800 0.089 0.000 3.088 213 G HA2 0.255 4.215 3.960 -0.000 0.000 0.217 213 G HA3 0.255 4.215 3.960 -0.000 0.000 0.217 213 G C 0.589 175.628 174.900 0.231 0.000 1.159 213 G CA 0.316 45.557 45.100 0.235 0.000 0.760 213 G HN 0.569 nan 8.290 nan 0.000 0.550 214 G N 0.488 109.284 108.800 -0.006 0.000 2.415 214 G HA2 0.640 4.600 3.960 -0.000 0.000 0.317 214 G HA3 0.640 4.600 3.960 -0.000 0.000 0.317 214 G C -0.468 174.350 174.900 -0.137 0.000 1.152 214 G CA -0.669 44.375 45.100 -0.094 0.000 0.956 214 G HN 0.274 nan 8.290 nan 0.000 0.458 215 R N 1.364 121.784 120.500 -0.134 0.000 2.710 215 R HA 0.630 4.969 4.340 -0.000 0.000 0.270 215 R C -0.859 175.372 176.300 -0.114 0.000 1.021 215 R CA -0.959 55.019 56.100 -0.205 0.000 0.889 215 R CB 2.249 32.226 30.300 -0.537 0.000 1.243 215 R HN 0.771 nan 8.270 nan 0.000 0.464 216 Q N 0.512 120.221 119.800 -0.152 0.000 2.841 216 Q HA 0.434 4.774 4.340 -0.000 0.000 0.309 216 Q C -1.429 174.333 176.000 -0.396 0.000 0.868 216 Q CA -0.969 54.702 55.803 -0.221 0.000 0.760 216 Q CB 1.087 29.696 28.738 -0.215 0.000 1.454 216 Q HN 0.493 nan 8.270 nan 0.000 0.449 217 I N 1.816 122.182 120.570 -0.341 0.000 2.325 217 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 217 I C -0.934 174.956 176.117 -0.379 0.000 1.019 217 I CA -0.516 60.620 61.300 -0.274 0.000 1.302 217 I CB 0.584 38.521 38.000 -0.104 0.000 1.401 217 I HN 0.502 nan 8.210 nan 0.000 0.485 218 H N 6.668 125.738 119.070 0.001 0.000 2.595 218 H HA 0.575 5.131 4.556 -0.000 0.000 0.313 218 H C -0.854 174.469 175.328 -0.008 0.000 1.023 218 H CA -0.517 55.527 56.048 -0.006 0.000 1.218 218 H CB 0.972 30.706 29.762 -0.047 0.000 1.403 218 H HN 0.377 nan 8.280 nan 0.000 0.477 219 L N 3.935 125.226 121.223 0.113 0.000 2.346 219 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 219 L C -0.580 176.328 176.870 0.064 0.000 1.006 219 L CA -0.947 53.941 54.840 0.079 0.000 0.817 219 L CB 1.841 43.950 42.059 0.083 0.000 1.272 219 L HN 0.517 nan 8.230 nan 0.000 0.421 220 I N 2.946 123.511 120.570 -0.009 0.000 2.330 220 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 220 I C 0.898 177.103 176.117 0.147 0.000 1.001 220 I CA -0.044 61.204 61.300 -0.088 0.000 1.193 220 I CB 1.571 39.329 38.000 -0.404 0.000 1.345 220 I HN 0.718 nan 8.210 nan 0.000 0.461 221 R N 3.260 123.862 120.500 0.170 0.000 2.087 221 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 221 R C 0.299 176.732 176.300 0.221 0.000 1.114 221 R CA 0.596 56.813 56.100 0.196 0.000 1.002 221 R CB 0.190 30.557 30.300 0.112 0.000 0.903 221 R HN 0.752 nan 8.270 nan 0.000 0.445 222 S N -1.517 114.335 115.700 0.253 0.000 2.570 222 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 222 S C -2.015 172.895 174.600 0.516 0.000 1.149 222 S CA -0.964 57.390 58.200 0.256 0.000 0.837 222 S CB 2.185 65.474 63.200 0.147 0.000 1.124 222 S HN 0.314 nan 8.310 nan 0.000 0.465 223 W N 2.739 124.257 121.300 0.364 0.000 3.097 223 W HA 0.590 5.250 4.660 -0.000 0.000 0.325 223 W C -1.055 175.737 176.519 0.454 0.000 1.056 223 W CA -0.539 57.105 57.345 0.498 0.000 1.254 223 W CB 1.199 31.060 29.460 0.668 0.000 1.202 223 W HN 1.073 nan 8.180 nan 0.000 0.400 224 S N 4.312 120.179 115.700 0.278 0.000 2.638 224 S HA 0.906 5.376 4.470 -0.000 0.000 0.298 224 S C -1.195 173.232 174.600 -0.289 0.000 1.111 224 S CA -0.546 57.587 58.200 -0.112 0.000 1.027 224 S CB 2.639 65.805 63.200 -0.057 0.000 1.064 224 S HN 0.668 nan 8.310 nan 0.000 0.525 225 F N -0.081 119.348 119.950 -0.868 0.000 2.665 225 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 225 F C -1.538 173.833 175.800 -0.715 0.000 1.112 225 F CA -0.075 57.393 58.000 -0.886 0.000 0.972 225 F CB 1.803 39.826 39.000 -1.628 0.000 1.295 225 F HN 0.764 nan 8.300 nan 0.000 0.440 226 T N 2.808 116.742 114.554 -1.034 0.000 3.172 226 T HA 0.518 4.868 4.350 -0.000 0.000 0.320 226 T C -1.532 172.748 174.700 -0.700 0.000 1.085 226 T CA -0.847 60.886 62.100 -0.610 0.000 1.052 226 T CB 1.492 70.169 68.868 -0.319 0.000 1.107 226 T HN 0.684 nan 8.240 nan 0.000 0.458 227 S N 1.610 117.119 115.700 -0.318 0.000 2.779 227 S HA 0.652 5.122 4.470 -0.000 0.000 0.293 227 S C -0.486 174.156 174.600 0.069 0.000 1.150 227 S CA -0.737 57.426 58.200 -0.062 0.000 1.057 227 S CB 1.145 64.441 63.200 0.160 0.000 1.021 227 S HN 0.526 nan 8.310 nan 0.000 0.485 228 T N 4.208 118.801 114.554 0.065 0.000 2.867 228 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 228 T C -0.798 173.970 174.700 0.112 0.000 1.000 228 T CA -0.581 61.561 62.100 0.071 0.000 1.042 228 T CB 1.173 70.061 68.868 0.032 0.000 0.973 228 T HN 0.717 nan 8.240 nan 0.000 0.465 229 L N 3.489 124.777 121.223 0.109 0.000 2.409 229 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 229 L C -1.335 175.590 176.870 0.091 0.000 0.980 229 L CA -0.882 54.033 54.840 0.124 0.000 0.826 229 L CB 1.066 43.212 42.059 0.145 0.000 1.268 229 L HN 0.493 nan 8.230 nan 0.000 0.407 230 I N 3.845 124.466 120.570 0.086 0.000 2.452 230 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 230 I C 0.784 176.942 176.117 0.069 0.000 1.079 230 I CA 0.560 61.900 61.300 0.065 0.000 1.387 230 I CB 1.231 39.265 38.000 0.056 0.000 1.404 230 I HN 0.753 nan 8.210 nan 0.000 0.522 231 T N 1.485 116.073 114.554 0.056 0.000 3.326 231 T HA 0.591 4.941 4.350 -0.000 0.000 0.274 231 T C 0.016 174.741 174.700 0.042 0.000 1.608 231 T CA -0.535 61.596 62.100 0.052 0.000 1.433 231 T CB -0.002 68.894 68.868 0.046 0.000 1.034 231 T HN 0.725 nan 8.240 nan 0.000 0.694 232 T N 0.000 114.580 114.554 0.043 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658