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 1cr7_1_B 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 E N 1.693 121.919 120.200 0.043 0.000 2.113 2 E HA 0.634 4.984 4.350 -0.000 0.000 0.273 2 E C -0.726 175.907 176.600 0.054 0.000 0.924 2 E CA -0.152 56.277 56.400 0.048 0.000 0.764 2 E CB 1.072 30.806 29.700 0.057 0.000 1.104 2 E HN 0.549 nan 8.360 nan 0.000 0.406 3 T N 3.059 117.639 114.554 0.043 0.000 2.841 3 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 3 T C -0.920 173.811 174.700 0.052 0.000 1.000 3 T CA -0.566 61.555 62.100 0.035 0.000 0.977 3 T CB 1.473 70.342 68.868 0.002 0.000 0.979 3 T HN 0.195 nan 8.240 nan 0.000 0.446 4 V N 3.478 123.437 119.914 0.075 0.000 2.448 4 V HA 0.810 4.929 4.120 -0.000 0.000 0.295 4 V C -0.314 175.812 176.094 0.054 0.000 1.025 4 V CA -0.719 61.658 62.300 0.129 0.000 0.859 4 V CB 1.612 33.590 31.823 0.257 0.000 0.988 4 V HN 1.093 nan 8.190 nan 0.000 0.431 5 S N 4.486 120.188 115.700 0.003 0.000 2.533 5 S HA 0.920 5.389 4.470 -0.000 0.000 0.271 5 S C -1.068 173.429 174.600 -0.172 0.000 1.143 5 S CA -0.765 57.323 58.200 -0.186 0.000 0.891 5 S CB 2.053 65.136 63.200 -0.195 0.000 1.105 5 S HN 0.928 nan 8.310 nan 0.000 0.468 6 F N -0.641 119.120 119.950 -0.315 0.000 2.662 6 F HA 0.892 5.419 4.527 -0.000 0.000 0.312 6 F C -1.144 174.336 175.800 -0.533 0.000 1.113 6 F CA -1.033 56.671 58.000 -0.493 0.000 0.951 6 F CB 1.342 39.903 39.000 -0.731 0.000 1.344 6 F HN 0.695 nan 8.300 nan 0.000 0.462 7 N N 0.538 118.999 118.700 -0.398 0.000 2.478 7 N HA 0.525 5.264 4.740 -0.000 0.000 0.291 7 N C -2.364 172.902 175.510 -0.407 0.000 1.090 7 N CA -0.459 52.401 53.050 -0.316 0.000 0.911 7 N CB 1.331 39.698 38.487 -0.200 0.000 1.546 7 N HN 0.643 nan 8.380 nan 0.000 0.500 8 F N 2.421 122.405 119.950 0.057 0.000 2.403 8 F HA 0.440 4.966 4.527 -0.000 0.000 0.355 8 F C 1.187 176.875 175.800 -0.186 0.000 1.119 8 F CA -0.826 57.093 58.000 -0.135 0.000 1.007 8 F CB 1.533 40.360 39.000 -0.288 0.000 1.194 8 F HN 0.456 nan 8.300 nan 0.000 0.443 9 N N 1.064 119.754 118.700 -0.017 0.000 2.373 9 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 9 N C -0.098 175.369 175.510 -0.072 0.000 1.082 9 N CA 0.335 53.377 53.050 -0.014 0.000 0.885 9 N CB 0.563 39.051 38.487 0.003 0.000 0.977 9 N HN 0.606 nan 8.380 nan 0.000 0.462 10 S N -1.027 114.541 115.700 -0.219 0.000 2.611 10 S HA 0.648 5.118 4.470 -0.000 0.000 0.268 10 S C -1.338 172.994 174.600 -0.447 0.000 1.156 10 S CA -0.914 57.172 58.200 -0.190 0.000 0.817 10 S CB 1.271 64.470 63.200 -0.001 0.000 1.122 10 S HN -0.054 nan 8.310 nan 0.000 0.466 11 F N 0.994 121.029 119.950 0.142 0.000 2.593 11 F HA 0.844 5.370 4.527 -0.000 0.000 0.320 11 F C 0.298 176.167 175.800 0.116 0.000 1.060 11 F CA -0.328 57.737 58.000 0.110 0.000 0.940 11 F CB 2.594 41.641 39.000 0.078 0.000 1.268 11 F HN 0.936 nan 8.300 nan 0.000 0.475 12 S N -0.579 115.309 115.700 0.314 0.000 2.536 12 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 12 S C -1.341 173.400 174.600 0.236 0.000 1.134 12 S CA -1.228 57.103 58.200 0.218 0.000 0.897 12 S CB 1.562 64.853 63.200 0.151 0.000 1.094 12 S HN 0.610 nan 8.310 nan 0.000 0.473 13 E N 0.584 120.893 120.200 0.182 0.000 2.418 13 E HA 0.432 4.781 4.350 -0.000 0.000 0.261 13 E C 1.213 177.908 176.600 0.159 0.000 1.070 13 E CA 0.447 56.962 56.400 0.191 0.000 0.931 13 E CB 0.173 29.913 29.700 0.067 0.000 0.954 13 E HN 1.270 nan 8.360 nan 0.000 0.439 14 G N 2.766 111.668 108.800 0.169 0.000 2.241 14 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 14 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 14 G C 0.209 175.165 174.900 0.094 0.000 0.998 14 G CA 0.159 45.324 45.100 0.107 0.000 0.621 14 G HN 0.683 nan 8.290 nan 0.000 0.519 15 N N 2.067 120.837 118.700 0.117 0.000 2.427 15 N HA 0.294 5.033 4.740 -0.000 0.000 0.269 15 N C -0.492 175.038 175.510 0.034 0.000 1.235 15 N CA -0.739 52.368 53.050 0.095 0.000 0.934 15 N CB 0.945 39.515 38.487 0.139 0.000 1.121 15 N HN 0.152 nan 8.380 nan 0.000 0.480 16 P HA -0.076 nan 4.420 nan 0.000 0.236 16 P C 0.298 177.545 177.300 -0.088 0.000 1.172 16 P CA 0.565 63.645 63.100 -0.033 0.000 0.759 16 P CB 0.188 31.875 31.700 -0.022 0.000 0.843 17 A N -0.786 122.001 122.820 -0.054 0.000 2.275 17 A HA 0.263 4.582 4.320 -0.000 0.000 0.212 17 A C 0.964 178.432 177.584 -0.194 0.000 1.201 17 A CA 0.142 52.111 52.037 -0.114 0.000 0.843 17 A CB -0.310 18.776 19.000 0.142 0.000 0.873 17 A HN 0.177 nan 8.150 nan 0.000 0.492 18 I N 0.141 120.571 120.570 -0.233 0.000 2.545 18 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 18 I C -0.935 174.856 176.117 -0.542 0.000 1.040 18 I CA -0.502 60.564 61.300 -0.391 0.000 1.068 18 I CB 2.293 40.000 38.000 -0.489 0.000 1.251 18 I HN 0.148 nan 8.210 nan 0.000 0.424 19 N N 5.293 123.691 118.700 -0.504 0.000 2.372 19 N HA 0.569 5.309 4.740 -0.000 0.000 0.291 19 N C -1.436 173.799 175.510 -0.459 0.000 1.024 19 N CA -0.562 52.245 53.050 -0.403 0.000 0.873 19 N CB 1.465 39.821 38.487 -0.218 0.000 1.206 19 N HN 0.268 nan 8.380 nan 0.000 0.486 20 F N 1.018 120.932 119.950 -0.061 0.000 2.425 20 F HA 0.415 4.942 4.527 -0.000 0.000 0.331 20 F C 0.412 176.180 175.800 -0.053 0.000 1.085 20 F CA -0.599 57.365 58.000 -0.061 0.000 1.028 20 F CB 1.416 40.380 39.000 -0.060 0.000 1.177 20 F HN 0.146 nan 8.300 nan 0.000 0.487 21 Q N 1.715 121.598 119.800 0.138 0.000 2.263 21 Q HA 0.535 4.874 4.340 -0.000 0.000 0.266 21 Q C -0.000 176.016 176.000 0.027 0.000 1.002 21 Q CA -0.575 55.259 55.803 0.051 0.000 0.790 21 Q CB 2.469 31.216 28.738 0.015 0.000 1.272 21 Q HN 0.976 nan 8.270 nan 0.000 0.435 22 G N 2.348 111.149 108.800 0.003 0.000 2.527 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 22 G C -0.361 174.520 174.900 -0.032 0.000 1.291 22 G CA -0.269 44.816 45.100 -0.024 0.000 0.904 22 G HN 0.696 nan 8.290 nan 0.000 0.577 23 D N 0.805 121.175 120.400 -0.049 0.000 2.355 23 D HA 0.193 4.833 4.640 -0.000 0.000 0.253 23 D C 1.354 177.610 176.300 -0.074 0.000 1.187 23 D CA 0.567 54.530 54.000 -0.062 0.000 0.900 23 D CB -0.268 40.494 40.800 -0.064 0.000 0.915 23 D HN 0.465 nan 8.370 nan 0.000 0.516 24 V N 0.534 120.407 119.914 -0.068 0.000 2.740 24 V HA 0.199 4.319 4.120 -0.000 0.000 0.303 24 V C 0.879 176.834 176.094 -0.231 0.000 1.054 24 V CA 0.185 62.430 62.300 -0.092 0.000 1.106 24 V CB 1.312 33.162 31.823 0.045 0.000 0.957 24 V HN 0.126 nan 8.190 nan 0.000 0.486 25 T N 3.364 117.785 114.554 -0.221 0.000 2.956 25 T HA 0.538 4.888 4.350 -0.000 0.000 0.312 25 T C -1.252 173.331 174.700 -0.195 0.000 1.151 25 T CA -0.448 61.502 62.100 -0.251 0.000 1.024 25 T CB 1.675 70.455 68.868 -0.146 0.000 1.140 25 T HN 0.377 nan 8.240 nan 0.000 0.473 26 V N 6.090 125.885 119.914 -0.198 0.000 2.370 26 V HA 0.466 4.585 4.120 -0.000 0.000 0.279 26 V C 0.520 176.602 176.094 -0.021 0.000 1.029 26 V CA -0.712 61.549 62.300 -0.064 0.000 0.870 26 V CB 0.937 32.749 31.823 -0.017 0.000 0.984 26 V HN 0.795 nan 8.190 nan 0.000 0.451 27 L N 3.445 124.679 121.223 0.018 0.000 2.479 27 L HA 0.257 4.596 4.340 -0.000 0.000 0.248 27 L C 1.924 178.818 176.870 0.039 0.000 1.205 27 L CA -0.075 54.779 54.840 0.022 0.000 0.817 27 L CB 0.716 42.794 42.059 0.032 0.000 1.162 27 L HN 0.804 nan 8.230 nan 0.000 0.486 28 S N -0.390 115.329 115.700 0.031 0.000 2.399 28 S HA -0.207 4.262 4.470 -0.000 0.000 0.231 28 S C 1.089 175.719 174.600 0.049 0.000 1.022 28 S CA 1.395 59.616 58.200 0.036 0.000 0.983 28 S CB -0.936 62.280 63.200 0.026 0.000 0.803 28 S HN 0.865 nan 8.310 nan 0.000 0.480 29 N N 0.733 119.466 118.700 0.055 0.000 2.413 29 N HA 0.300 5.040 4.740 -0.000 0.000 0.207 29 N C 1.150 176.714 175.510 0.091 0.000 1.206 29 N CA 0.234 53.322 53.050 0.064 0.000 0.832 29 N CB -0.144 38.377 38.487 0.057 0.000 1.037 29 N HN 0.540 nan 8.380 nan 0.000 0.467 30 G N 0.364 109.230 108.800 0.110 0.000 2.184 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 30 G C -0.292 174.766 174.900 0.263 0.000 0.975 30 G CA 0.039 45.238 45.100 0.165 0.000 0.642 30 G HN 0.583 nan 8.290 nan 0.000 0.536 31 N N -0.356 118.467 118.700 0.204 0.000 2.483 31 N HA 0.567 5.307 4.740 -0.000 0.000 0.269 31 N C -0.073 175.537 175.510 0.167 0.000 1.209 31 N CA -0.379 52.808 53.050 0.228 0.000 0.969 31 N CB 0.854 39.425 38.487 0.140 0.000 1.173 31 N HN 0.199 nan 8.380 nan 0.000 0.475 32 I N 1.472 122.100 120.570 0.097 0.000 2.339 32 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 32 I C -0.113 175.991 176.117 -0.021 0.000 0.994 32 I CA -0.378 60.906 61.300 -0.027 0.000 1.191 32 I CB 1.503 39.367 38.000 -0.228 0.000 1.343 32 I HN 0.430 nan 8.210 nan 0.000 0.458 33 Q N 5.935 125.723 119.800 -0.020 0.000 2.278 33 Q HA 0.373 4.713 4.340 -0.000 0.000 0.257 33 Q C 0.021 176.008 176.000 -0.023 0.000 0.928 33 Q CA -0.496 55.305 55.803 -0.004 0.000 0.932 33 Q CB 1.608 30.344 28.738 -0.004 0.000 1.221 33 Q HN 0.743 nan 8.270 nan 0.000 0.434 34 L N 2.143 123.362 121.223 -0.008 0.000 2.162 34 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 34 L C 1.110 177.945 176.870 -0.059 0.000 1.086 34 L CA 0.759 55.574 54.840 -0.043 0.000 0.778 34 L CB -0.008 42.001 42.059 -0.083 0.000 0.928 34 L HN 0.688 nan 8.230 nan 0.000 0.446 35 T N -3.155 111.382 114.554 -0.029 0.000 2.940 35 T HA 0.268 4.618 4.350 -0.000 0.000 0.288 35 T C -0.237 174.446 174.700 -0.029 0.000 1.033 35 T CA -0.777 61.300 62.100 -0.039 0.000 1.033 35 T CB 2.112 70.960 68.868 -0.033 0.000 1.079 35 T HN -0.080 nan 8.240 nan 0.000 0.496 36 N N 1.423 120.092 118.700 -0.051 0.000 2.422 36 N HA 0.156 4.896 4.740 -0.000 0.000 0.266 36 N C 0.464 175.928 175.510 -0.077 0.000 1.007 36 N CA -0.628 52.387 53.050 -0.058 0.000 0.941 36 N CB 1.046 39.496 38.487 -0.061 0.000 1.115 36 N HN 0.476 nan 8.380 nan 0.000 0.492 37 L N 3.294 124.467 121.223 -0.083 0.000 2.456 37 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 37 L C 1.482 178.245 176.870 -0.178 0.000 1.148 37 L CA 0.863 55.619 54.840 -0.141 0.000 0.825 37 L CB -0.449 41.544 42.059 -0.110 0.000 0.937 37 L HN 0.577 nan 8.230 nan 0.000 0.450 38 N N -0.851 117.784 118.700 -0.108 0.000 2.236 38 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 38 N C 0.156 175.624 175.510 -0.069 0.000 1.114 38 N CA 0.170 53.172 53.050 -0.080 0.000 0.859 38 N CB 0.668 39.131 38.487 -0.041 0.000 0.982 38 N HN 0.321 nan 8.380 nan 0.000 0.493 39 K N 0.883 121.234 120.400 -0.082 0.000 2.182 39 K HA 0.391 4.711 4.320 -0.000 0.000 0.262 39 K C -0.322 176.237 176.600 -0.068 0.000 0.957 39 K CA -0.570 55.679 56.287 -0.062 0.000 0.842 39 K CB 2.713 35.179 32.500 -0.057 0.000 1.099 39 K HN -0.270 nan 8.250 nan 0.000 0.438 40 V N 2.962 122.850 119.914 -0.043 0.000 2.686 40 V HA -0.018 4.102 4.120 -0.000 0.000 0.295 40 V C 0.451 176.520 176.094 -0.041 0.000 1.055 40 V CA -0.120 62.160 62.300 -0.033 0.000 1.050 40 V CB 0.408 32.224 31.823 -0.012 0.000 0.984 40 V HN 0.927 nan 8.190 nan 0.000 0.482 41 N N 1.711 120.385 118.700 -0.043 0.000 2.714 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 41 N C 0.180 175.654 175.510 -0.059 0.000 1.014 41 N CA 0.505 53.527 53.050 -0.047 0.000 0.735 41 N CB -0.408 38.056 38.487 -0.037 0.000 0.924 41 N HN 0.667 nan 8.380 nan 0.000 0.540 42 S N 0.176 115.835 115.700 -0.067 0.000 2.562 42 S HA 0.412 4.882 4.470 -0.000 0.000 0.281 42 S C 0.047 174.592 174.600 -0.091 0.000 1.333 42 S CA -0.271 57.884 58.200 -0.075 0.000 1.052 42 S CB 0.754 63.908 63.200 -0.076 0.000 0.884 42 S HN 0.195 nan 8.310 nan 0.000 0.506 43 V N 3.276 123.135 119.914 -0.093 0.000 2.733 43 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 43 V C 0.333 176.368 176.094 -0.098 0.000 1.084 43 V CA -0.467 61.765 62.300 -0.114 0.000 0.905 43 V CB 1.964 33.718 31.823 -0.115 0.000 1.010 43 V HN 1.012 nan 8.190 nan 0.000 0.424 44 G N 3.856 112.591 108.800 -0.108 0.000 2.701 44 G HA2 0.796 4.756 3.960 -0.000 0.000 0.300 44 G HA3 0.796 4.756 3.960 -0.000 0.000 0.300 44 G C -1.322 173.549 174.900 -0.050 0.000 1.410 44 G CA -0.767 44.293 45.100 -0.067 0.000 1.014 44 G HN 0.569 nan 8.290 nan 0.000 0.509 45 R N 0.396 120.898 120.500 0.004 0.000 2.651 45 R HA 0.694 5.034 4.340 -0.000 0.000 0.278 45 R C -1.828 174.509 176.300 0.062 0.000 1.010 45 R CA -0.925 55.202 56.100 0.045 0.000 0.896 45 R CB 2.956 33.287 30.300 0.051 0.000 1.211 45 R HN 0.428 nan 8.270 nan 0.000 0.456 46 V N 4.787 124.722 119.914 0.034 0.000 2.577 46 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 46 V C -1.284 174.735 176.094 -0.125 0.000 1.042 46 V CA -0.622 61.639 62.300 -0.065 0.000 0.872 46 V CB 1.716 33.491 31.823 -0.080 0.000 0.998 46 V HN 0.573 nan 8.190 nan 0.000 0.423 47 L N 5.693 126.818 121.223 -0.162 0.000 2.354 47 L HA 0.540 4.880 4.340 -0.000 0.000 0.264 47 L C -1.185 175.660 176.870 -0.042 0.000 1.008 47 L CA -1.026 53.736 54.840 -0.131 0.000 0.819 47 L CB 2.079 44.041 42.059 -0.160 0.000 1.339 47 L HN 0.681 nan 8.230 nan 0.000 0.420 48 Y N 1.307 121.571 120.300 -0.060 0.000 2.480 48 Y HA 0.269 4.818 4.550 -0.000 0.000 0.341 48 Y C 1.043 176.831 175.900 -0.187 0.000 1.031 48 Y CA -0.253 57.739 58.100 -0.180 0.000 1.295 48 Y CB 1.378 39.642 38.460 -0.326 0.000 1.162 48 Y HN 0.731 nan 8.280 nan 0.000 0.523 49 A N 6.732 129.213 122.820 -0.566 0.000 1.915 49 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 49 A C 1.412 178.703 177.584 -0.489 0.000 1.198 49 A CA 1.634 53.383 52.037 -0.480 0.000 0.647 49 A CB -0.619 18.137 19.000 -0.407 0.000 0.825 49 A HN 0.817 nan 8.150 nan 0.000 0.456 50 M N 1.364 120.496 119.600 -0.781 0.000 2.217 50 M HA 0.253 4.733 4.480 -0.000 0.000 0.354 50 M C -2.430 173.746 176.300 -0.207 0.000 1.225 50 M CA -2.156 52.883 55.300 -0.436 0.000 1.137 50 M CB 1.119 33.478 32.600 -0.401 0.000 1.576 50 M HN 0.059 nan 8.290 nan 0.000 0.461 51 P HA 0.188 nan 4.420 nan 0.000 0.278 51 P C -1.298 176.029 177.300 0.045 0.000 1.238 51 P CA -0.389 62.686 63.100 -0.041 0.000 0.794 51 P CB 1.002 32.659 31.700 -0.072 0.000 0.955 52 V N 3.837 123.818 119.914 0.111 0.000 2.483 52 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 52 V C 0.972 177.137 176.094 0.118 0.000 1.035 52 V CA -0.764 61.651 62.300 0.191 0.000 0.896 52 V CB 1.431 33.485 31.823 0.385 0.000 0.986 52 V HN 0.526 nan 8.190 nan 0.000 0.447 53 R N 4.752 125.308 120.500 0.092 0.000 2.248 53 R HA 0.275 4.615 4.340 -0.000 0.000 0.337 53 R C 0.889 177.251 176.300 0.102 0.000 1.106 53 R CA -0.237 55.875 56.100 0.020 0.000 0.959 53 R CB 0.236 30.532 30.300 -0.007 0.000 1.075 53 R HN 0.872 nan 8.270 nan 0.000 0.480 54 I N 2.399 123.045 120.570 0.126 0.000 3.428 54 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 54 I C -0.064 176.291 176.117 0.396 0.000 1.287 54 I CA -0.341 61.132 61.300 0.289 0.000 1.396 54 I CB -0.122 38.086 38.000 0.348 0.000 1.062 54 I HN 0.412 nan 8.210 nan 0.000 0.471 55 W N 0.092 121.455 121.300 0.104 0.000 3.275 55 W HA 0.600 5.260 4.660 -0.000 0.000 0.306 55 W C -1.838 174.722 176.519 0.068 0.000 1.259 55 W CA -1.195 56.205 57.345 0.092 0.000 1.194 55 W CB 0.599 30.113 29.460 0.090 0.000 1.375 55 W HN -0.217 nan 8.180 nan 0.000 0.564 56 S N 1.017 116.895 115.700 0.298 0.000 2.478 56 S HA 0.375 4.845 4.470 -0.000 0.000 0.312 56 S C 0.949 175.724 174.600 0.293 0.000 1.094 56 S CA 0.204 58.473 58.200 0.114 0.000 1.081 56 S CB 1.518 64.773 63.200 0.092 0.000 1.007 56 S HN 0.568 nan 8.310 nan 0.000 0.475 57 S N 4.415 120.215 115.700 0.166 0.000 2.453 57 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 57 S C 1.962 176.668 174.600 0.175 0.000 1.005 57 S CA 0.626 59.013 58.200 0.311 0.000 0.949 57 S CB -0.541 62.787 63.200 0.213 0.000 0.774 57 S HN 0.883 nan 8.310 nan 0.000 0.510 58 A N 2.251 125.133 122.820 0.105 0.000 1.902 58 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 58 A C 2.502 180.137 177.584 0.085 0.000 1.181 58 A CA 2.080 54.162 52.037 0.075 0.000 0.623 58 A CB -1.207 17.820 19.000 0.046 0.000 0.818 58 A HN 0.749 nan 8.150 nan 0.000 0.443 59 T N -5.953 108.664 114.554 0.106 0.000 2.990 59 T HA 0.427 4.777 4.350 -0.000 0.000 0.250 59 T C 1.436 176.205 174.700 0.115 0.000 1.041 59 T CA 1.091 63.249 62.100 0.096 0.000 1.010 59 T CB 0.344 69.264 68.868 0.086 0.000 1.003 59 T HN 1.741 nan 8.240 nan 0.000 0.499 60 G N 1.750 110.653 108.800 0.172 0.000 2.162 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 60 G C -0.152 174.839 174.900 0.152 0.000 0.976 60 G CA 0.060 45.260 45.100 0.167 0.000 0.655 60 G HN 0.704 nan 8.290 nan 0.000 0.533 61 N N -0.551 118.255 118.700 0.175 0.000 2.530 61 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 61 N C 0.057 175.708 175.510 0.237 0.000 1.168 61 N CA -0.358 52.788 53.050 0.161 0.000 0.979 61 N CB 1.636 40.204 38.487 0.135 0.000 1.141 61 N HN 0.090 nan 8.380 nan 0.000 0.459 62 V N 0.973 121.012 119.914 0.210 0.000 2.732 62 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 62 V C 0.280 176.543 176.094 0.282 0.000 1.053 62 V CA -0.873 61.599 62.300 0.286 0.000 0.957 62 V CB 1.527 33.506 31.823 0.259 0.000 1.018 62 V HN 0.757 nan 8.190 nan 0.000 0.452 63 A N 2.386 125.415 122.820 0.347 0.000 2.286 63 A HA 0.733 5.053 4.320 -0.000 0.000 0.286 63 A C 0.189 178.006 177.584 0.388 0.000 1.097 63 A CA -0.265 51.964 52.037 0.319 0.000 0.821 63 A CB 0.672 19.873 19.000 0.335 0.000 1.076 63 A HN 0.741 nan 8.150 nan 0.000 0.490 64 S N -0.173 115.686 115.700 0.265 0.000 2.509 64 S HA 0.773 5.243 4.470 -0.000 0.000 0.297 64 S C -0.885 173.841 174.600 0.210 0.000 1.118 64 S CA -0.276 58.038 58.200 0.190 0.000 1.074 64 S CB 0.742 63.962 63.200 0.032 0.000 1.038 64 S HN 0.788 nan 8.310 nan 0.000 0.498 65 F N 1.189 121.194 119.950 0.092 0.000 2.601 65 F HA 0.859 5.385 4.527 -0.000 0.000 0.309 65 F C -1.619 174.101 175.800 -0.134 0.000 1.089 65 F CA -1.427 56.486 58.000 -0.144 0.000 0.940 65 F CB 0.889 39.727 39.000 -0.271 0.000 1.273 65 F HN 0.381 nan 8.300 nan 0.000 0.450 66 L N 2.283 123.463 121.223 -0.071 0.000 2.385 66 L HA 0.856 5.196 4.340 -0.000 0.000 0.273 66 L C -0.901 175.926 176.870 -0.072 0.000 0.990 66 L CA 0.084 54.887 54.840 -0.062 0.000 0.821 66 L CB 2.025 44.018 42.059 -0.110 0.000 1.279 66 L HN 1.037 nan 8.230 nan 0.000 0.412 67 T N 2.614 117.231 114.554 0.105 0.000 2.932 67 T HA 0.819 5.169 4.350 -0.000 0.000 0.318 67 T C -1.542 173.289 174.700 0.218 0.000 1.265 67 T CA -0.170 62.054 62.100 0.206 0.000 1.036 67 T CB 1.129 70.304 68.868 0.511 0.000 1.209 67 T HN 0.830 nan 8.240 nan 0.000 0.484 68 S N 2.881 118.750 115.700 0.282 0.000 2.549 68 S HA 0.944 5.414 4.470 -0.000 0.000 0.280 68 S C -1.213 173.650 174.600 0.438 0.000 1.109 68 S CA -0.901 57.388 58.200 0.148 0.000 0.905 68 S CB 1.413 64.635 63.200 0.037 0.000 1.081 68 S HN 0.901 nan 8.310 nan 0.000 0.477 69 F N -1.442 118.640 119.950 0.220 0.000 2.713 69 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 69 F C -0.853 174.983 175.800 0.061 0.000 1.141 69 F CA -0.943 57.196 58.000 0.232 0.000 0.939 69 F CB 1.157 40.291 39.000 0.224 0.000 1.325 69 F HN 0.752 nan 8.300 nan 0.000 0.453 70 S N 1.280 117.141 115.700 0.269 0.000 2.536 70 S HA 0.903 5.373 4.470 -0.000 0.000 0.287 70 S C -1.262 173.408 174.600 0.117 0.000 1.101 70 S CA -0.610 57.611 58.200 0.035 0.000 0.950 70 S CB 1.946 65.140 63.200 -0.009 0.000 1.056 70 S HN 1.286 nan 8.310 nan 0.000 0.481 71 F N -0.709 119.231 119.950 -0.017 0.000 2.675 71 F HA 0.902 5.428 4.527 -0.000 0.000 0.324 71 F C -0.742 175.052 175.800 -0.011 0.000 1.106 71 F CA -0.996 56.975 58.000 -0.049 0.000 0.970 71 F CB 1.298 40.222 39.000 -0.127 0.000 1.385 71 F HN 0.794 nan 8.300 nan 0.000 0.489 72 E N 1.497 121.895 120.200 0.329 0.000 2.321 72 E HA 0.494 4.843 4.350 -0.000 0.000 0.278 72 E C -2.035 174.709 176.600 0.241 0.000 0.902 72 E CA -0.872 55.652 56.400 0.206 0.000 0.758 72 E CB 2.206 31.956 29.700 0.084 0.000 1.213 72 E HN 0.830 nan 8.360 nan 0.000 0.426 73 M N 3.469 123.192 119.600 0.204 0.000 2.321 73 M HA 0.424 4.904 4.480 -0.000 0.000 0.315 73 M C -0.785 175.528 176.300 0.022 0.000 1.052 73 M CA -0.704 54.641 55.300 0.075 0.000 0.936 73 M CB 2.257 34.917 32.600 0.101 0.000 1.639 73 M HN 0.284 nan 8.290 nan 0.000 0.433 74 K N 1.914 122.295 120.400 -0.033 0.000 2.443 74 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 74 K C -1.445 175.139 176.600 -0.028 0.000 0.933 74 K CA -0.699 55.578 56.287 -0.017 0.000 0.792 74 K CB 1.694 34.193 32.500 -0.002 0.000 1.185 74 K HN 0.519 nan 8.250 nan 0.000 0.425 75 D N 2.909 123.306 120.400 -0.005 0.000 2.368 75 D HA 0.225 4.864 4.640 -0.000 0.000 0.240 75 D C 0.158 176.474 176.300 0.025 0.000 1.169 75 D CA 0.214 54.222 54.000 0.013 0.000 0.906 75 D CB 0.591 41.405 40.800 0.024 0.000 1.187 75 D HN 0.518 nan 8.370 nan 0.000 0.435 76 I N -3.268 117.335 120.570 0.056 0.000 2.865 76 I HA 0.465 4.635 4.170 -0.000 0.000 0.302 76 I C -0.334 175.856 176.117 0.122 0.000 1.140 76 I CA -1.243 60.107 61.300 0.082 0.000 1.021 76 I CB 1.990 40.041 38.000 0.086 0.000 1.233 76 I HN -0.091 nan 8.210 nan 0.000 0.427 77 K N 2.824 123.288 120.400 0.106 0.000 2.414 77 K HA 0.049 4.369 4.320 -0.000 0.000 0.272 77 K C -0.099 176.534 176.600 0.054 0.000 0.993 77 K CA 0.824 57.154 56.287 0.071 0.000 0.964 77 K CB 0.181 32.706 32.500 0.041 0.000 0.925 77 K HN 0.874 nan 8.250 nan 0.000 0.487 78 D N -0.820 119.548 120.400 -0.053 0.000 2.719 78 D HA -0.250 4.390 4.640 -0.000 0.000 0.170 78 D C -0.150 175.970 176.300 -0.300 0.000 1.631 78 D CA 1.805 55.671 54.000 -0.224 0.000 1.883 78 D CB -1.013 39.556 40.800 -0.385 0.000 1.378 78 D HN 0.455 nan 8.370 nan 0.000 0.448 79 Y N 1.782 122.089 120.300 0.011 0.000 2.307 79 Y HA 0.384 4.934 4.550 -0.000 0.000 0.324 79 Y C 1.016 176.930 175.900 0.023 0.000 1.238 79 Y CA -0.532 57.576 58.100 0.013 0.000 1.280 79 Y CB 0.617 39.082 38.460 0.008 0.000 1.248 79 Y HN -0.245 nan 8.280 nan 0.000 0.508 80 D N 3.312 123.824 120.400 0.186 0.000 2.351 80 D HA 0.167 4.807 4.640 -0.000 0.000 0.251 80 D C -2.508 173.883 176.300 0.153 0.000 1.137 80 D CA -1.743 52.347 54.000 0.150 0.000 0.879 80 D CB 0.960 41.854 40.800 0.156 0.000 1.181 80 D HN 0.176 nan 8.370 nan 0.000 0.448 81 P HA 0.222 nan 4.420 nan 0.000 0.263 81 P C -1.109 176.284 177.300 0.156 0.000 1.247 81 P CA 0.297 63.462 63.100 0.109 0.000 0.876 81 P CB 0.437 32.189 31.700 0.087 0.000 0.928 82 A N 3.208 126.109 122.820 0.134 0.000 2.601 82 A HA 0.454 4.774 4.320 -0.000 0.000 0.291 82 A C -0.304 177.405 177.584 0.209 0.000 1.075 82 A CA -0.466 51.676 52.037 0.175 0.000 0.671 82 A CB 0.922 19.968 19.000 0.077 0.000 1.277 82 A HN 0.277 nan 8.150 nan 0.000 0.417 83 D N -0.579 119.967 120.400 0.245 0.000 2.417 83 D HA 0.449 5.088 4.640 -0.000 0.000 0.207 83 D C 0.703 177.154 176.300 0.252 0.000 1.075 83 D CA 1.594 55.720 54.000 0.210 0.000 0.851 83 D CB 0.938 41.801 40.800 0.105 0.000 0.976 83 D HN 1.354 nan 8.370 nan 0.000 0.505 84 G N -0.177 108.835 108.800 0.353 0.000 2.353 84 G HA2 0.068 4.028 3.960 -0.000 0.000 0.424 84 G HA3 0.068 4.028 3.960 -0.000 0.000 0.424 84 G C -1.516 173.454 174.900 0.117 0.000 1.320 84 G CA -0.992 44.273 45.100 0.275 0.000 0.995 84 G HN 0.029 nan 8.290 nan 0.000 0.580 85 I N 0.151 120.775 120.570 0.090 0.000 2.740 85 I HA 0.747 4.917 4.170 -0.000 0.000 0.303 85 I C -0.317 175.875 176.117 0.125 0.000 1.044 85 I CA -1.053 60.246 61.300 -0.001 0.000 1.064 85 I CB 2.290 40.165 38.000 -0.209 0.000 1.249 85 I HN 0.643 nan 8.210 nan 0.000 0.433 86 I N 4.555 125.206 120.570 0.135 0.000 2.534 86 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 86 I C -1.625 174.711 176.117 0.365 0.000 1.077 86 I CA -0.630 60.795 61.300 0.209 0.000 1.051 86 I CB 1.945 39.962 38.000 0.029 0.000 1.234 86 I HN 0.469 nan 8.210 nan 0.000 0.425 87 F N 9.874 129.994 119.950 0.283 0.000 2.411 87 F HA 0.613 5.140 4.527 -0.000 0.000 0.355 87 F C -1.160 174.742 175.800 0.169 0.000 1.117 87 F CA -0.699 57.344 58.000 0.072 0.000 1.139 87 F CB 0.585 39.659 39.000 0.124 0.000 1.120 87 F HN 0.323 nan 8.300 nan 0.000 0.493 88 F N 5.051 124.549 119.950 -0.752 0.000 2.640 88 F HA 0.856 5.383 4.527 -0.000 0.000 0.324 88 F C -1.733 173.663 175.800 -0.673 0.000 1.077 88 F CA -1.596 56.096 58.000 -0.512 0.000 0.965 88 F CB 1.398 40.257 39.000 -0.235 0.000 1.351 88 F HN 0.187 nan 8.300 nan 0.000 0.487 89 I N 1.754 122.098 120.570 -0.377 0.000 2.499 89 I HA 0.781 4.950 4.170 -0.000 0.000 0.288 89 I C -0.602 175.388 176.117 -0.212 0.000 1.048 89 I CA -0.848 60.076 61.300 -0.627 0.000 1.062 89 I CB 1.678 39.304 38.000 -0.623 0.000 1.238 89 I HN 1.009 nan 8.210 nan 0.000 0.426 90 A N 6.550 129.218 122.820 -0.254 0.000 2.564 90 A HA 0.934 5.253 4.320 -0.000 0.000 0.288 90 A C -2.980 174.473 177.584 -0.218 0.000 1.164 90 A CA -1.771 50.203 52.037 -0.104 0.000 0.712 90 A CB 1.579 20.662 19.000 0.137 0.000 1.303 90 A HN 0.379 nan 8.150 nan 0.000 0.418 91 P HA 0.117 nan 4.420 nan 0.000 0.269 91 P C 0.401 177.613 177.300 -0.147 0.000 1.215 91 P CA 0.157 63.124 63.100 -0.221 0.000 0.780 91 P CB 0.404 31.954 31.700 -0.249 0.000 0.898 92 E N 1.286 121.409 120.200 -0.129 0.000 2.267 92 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 92 E C 0.465 177.016 176.600 -0.082 0.000 0.998 92 E CA 1.370 57.705 56.400 -0.108 0.000 0.830 92 E CB -0.672 28.968 29.700 -0.101 0.000 0.751 92 E HN 0.472 nan 8.360 nan 0.000 0.491 93 D N 1.016 121.377 120.400 -0.066 0.000 2.319 93 D HA -0.043 4.596 4.640 -0.000 0.000 0.230 93 D C 0.262 176.540 176.300 -0.036 0.000 1.094 93 D CA -0.004 53.968 54.000 -0.046 0.000 0.856 93 D CB -0.106 40.675 40.800 -0.031 0.000 0.915 93 D HN -0.026 nan 8.370 nan 0.000 0.517 94 T N 0.223 114.754 114.554 -0.038 0.000 2.908 94 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 94 T C -0.304 174.386 174.700 -0.018 0.000 1.019 94 T CA 0.215 62.307 62.100 -0.015 0.000 1.152 94 T CB 0.409 69.294 68.868 0.029 0.000 0.966 94 T HN 0.080 nan 8.240 nan 0.000 0.540 95 Q N 2.893 122.675 119.800 -0.030 0.000 2.565 95 Q HA 0.419 4.759 4.340 -0.000 0.000 0.294 95 Q C -0.351 175.604 176.000 -0.074 0.000 1.005 95 Q CA -0.786 54.992 55.803 -0.042 0.000 0.771 95 Q CB 1.847 30.564 28.738 -0.035 0.000 1.486 95 Q HN 0.742 nan 8.270 nan 0.000 0.422 96 I N 2.913 123.436 120.570 -0.079 0.000 2.668 96 I HA 0.042 4.212 4.170 -0.000 0.000 0.285 96 I C -1.837 174.224 176.117 -0.092 0.000 1.168 96 I CA -1.280 59.955 61.300 -0.108 0.000 1.424 96 I CB 0.071 38.016 38.000 -0.091 0.000 1.377 96 I HN 0.173 nan 8.210 nan 0.000 0.560 97 P HA 0.001 nan 4.420 nan 0.000 0.261 97 P C -0.383 176.882 177.300 -0.059 0.000 1.183 97 P CA -0.094 62.959 63.100 -0.079 0.000 0.761 97 P CB 0.464 32.108 31.700 -0.094 0.000 0.785 98 A N 3.906 126.702 122.820 -0.041 0.000 2.540 98 A HA 0.404 4.724 4.320 -0.000 0.000 0.239 98 A C 1.478 179.045 177.584 -0.029 0.000 1.061 98 A CA 0.520 52.538 52.037 -0.032 0.000 0.758 98 A CB -1.053 17.933 19.000 -0.023 0.000 0.991 98 A HN 0.923 nan 8.150 nan 0.000 0.502 99 G N 1.734 110.518 108.800 -0.028 0.000 2.273 99 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.280 99 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.280 99 G C 0.436 175.320 174.900 -0.027 0.000 1.047 99 G CA 0.632 45.718 45.100 -0.023 0.000 0.869 99 G HN 1.684 nan 8.290 nan 0.000 0.502 100 S N -0.685 114.991 115.700 -0.040 0.000 2.537 100 S HA 0.377 4.847 4.470 -0.000 0.000 0.286 100 S C 1.880 176.457 174.600 -0.038 0.000 1.299 100 S CA 0.057 58.227 58.200 -0.049 0.000 1.067 100 S CB 0.112 63.267 63.200 -0.075 0.000 0.864 100 S HN 1.057 nan 8.310 nan 0.000 0.494 101 I N 2.823 123.377 120.570 -0.026 0.000 3.793 101 I HA 0.390 4.560 4.170 -0.000 0.000 0.315 101 I C 1.204 177.306 176.117 -0.025 0.000 1.275 101 I CA 0.088 61.378 61.300 -0.016 0.000 1.214 101 I CB -1.095 36.910 38.000 0.008 0.000 1.018 101 I HN 0.832 nan 8.210 nan 0.000 0.439 102 G N 1.871 110.644 108.800 -0.045 0.000 2.583 102 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.292 102 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.292 102 G C 0.740 175.620 174.900 -0.033 0.000 1.203 102 G CA 0.369 45.433 45.100 -0.061 0.000 0.987 102 G HN 1.421 nan 8.290 nan 0.000 0.554 103 G N -1.027 107.752 108.800 -0.036 0.000 2.634 103 G HA2 0.132 4.091 3.960 -0.000 0.000 0.309 103 G HA3 0.132 4.091 3.960 -0.000 0.000 0.309 103 G C 1.938 176.865 174.900 0.044 0.000 1.265 103 G CA 2.287 47.379 45.100 -0.014 0.000 0.998 103 G HN 2.495 nan 8.290 nan 0.000 0.551 104 G N -0.329 108.565 108.800 0.157 0.000 2.708 104 G HA2 0.207 4.167 3.960 -0.000 0.000 0.210 104 G HA3 0.207 4.167 3.960 -0.000 0.000 0.210 104 G C 1.712 176.677 174.900 0.108 0.000 1.141 104 G CA 2.179 47.449 45.100 0.283 0.000 0.788 104 G HN 1.836 nan 8.290 nan 0.000 0.531 105 T N -1.679 112.878 114.554 0.005 0.000 3.088 105 T HA 0.168 4.517 4.350 -0.000 0.000 0.259 105 T C 1.582 176.144 174.700 -0.230 0.000 1.122 105 T CA 0.267 62.256 62.100 -0.186 0.000 1.095 105 T CB -0.196 68.598 68.868 -0.124 0.000 0.930 105 T HN 0.370 nan 8.240 nan 0.000 0.508 106 L N 0.411 121.538 121.223 -0.159 0.000 4.312 106 L HA -0.248 4.091 4.340 -0.000 0.000 0.427 106 L C 1.455 178.150 176.870 -0.293 0.000 1.149 106 L CA 0.511 55.233 54.840 -0.198 0.000 0.978 106 L CB -2.261 39.686 42.059 -0.187 0.000 1.963 106 L HN 0.697 nan 8.230 nan 0.000 0.970 107 G N -0.951 107.681 108.800 -0.279 0.000 2.148 107 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 107 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 107 G C 0.466 175.091 174.900 -0.459 0.000 0.981 107 G CA 0.649 45.564 45.100 -0.309 0.000 0.670 107 G HN 1.112 nan 8.290 nan 0.000 0.528 108 V N -2.805 116.755 119.914 -0.590 0.000 3.398 108 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 108 V C 0.638 176.348 176.094 -0.641 0.000 1.496 108 V CA 1.106 62.900 62.300 -0.845 0.000 1.044 108 V CB 0.223 31.126 31.823 -1.534 0.000 0.880 108 V HN 1.548 nan 8.190 nan 0.000 0.443 109 S N 0.597 116.061 115.700 -0.394 0.000 2.697 109 S HA 0.700 5.170 4.470 -0.000 0.000 0.289 109 S C -0.771 173.756 174.600 -0.122 0.000 1.149 109 S CA -0.069 58.018 58.200 -0.189 0.000 0.850 109 S CB 2.289 65.413 63.200 -0.128 0.000 1.151 109 S HN 0.490 nan 8.310 nan 0.000 0.491 110 D N 0.317 120.685 120.400 -0.053 0.000 2.440 110 D HA 0.295 4.935 4.640 -0.000 0.000 0.269 110 D C 1.166 177.478 176.300 0.021 0.000 1.249 110 D CA -0.250 53.739 54.000 -0.018 0.000 1.055 110 D CB -0.910 39.892 40.800 0.003 0.000 1.104 110 D HN 0.453 nan 8.370 nan 0.000 0.561 111 T N -0.908 113.682 114.554 0.059 0.000 2.881 111 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 111 T C 1.333 176.166 174.700 0.222 0.000 1.068 111 T CA 0.938 63.115 62.100 0.128 0.000 1.131 111 T CB -0.094 68.822 68.868 0.080 0.000 0.871 111 T HN 0.305 nan 8.240 nan 0.000 0.479 112 K N 0.474 120.968 120.400 0.156 0.000 2.459 112 K HA 0.212 4.531 4.320 -0.000 0.000 0.193 112 K C 1.621 178.349 176.600 0.213 0.000 1.030 112 K CA 0.575 56.980 56.287 0.197 0.000 1.026 112 K CB -0.142 32.419 32.500 0.102 0.000 0.809 112 K HN 0.476 nan 8.250 nan 0.000 0.504 113 G N 1.009 109.826 108.800 0.028 0.000 2.132 113 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.228 113 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.228 113 G C 0.143 174.996 174.900 -0.079 0.000 1.000 113 G CA 0.247 45.175 45.100 -0.288 0.000 0.693 113 G HN 0.544 nan 8.290 nan 0.000 0.515 114 A N -0.797 122.026 122.820 0.005 0.000 2.306 114 A HA 1.089 5.409 4.320 -0.000 0.000 0.330 114 A C 0.738 178.386 177.584 0.108 0.000 1.146 114 A CA 0.382 52.448 52.037 0.048 0.000 0.827 114 A CB 1.817 20.830 19.000 0.022 0.000 1.178 114 A HN 2.077 nan 8.150 nan 0.000 0.490 115 G N -0.910 107.994 108.800 0.173 0.000 2.428 115 G HA2 0.453 4.412 3.960 -0.000 0.000 0.304 115 G HA3 0.453 4.412 3.960 -0.000 0.000 0.304 115 G C -1.565 173.494 174.900 0.265 0.000 1.303 115 G CA -0.593 44.663 45.100 0.261 0.000 0.825 115 G HN 0.992 nan 8.290 nan 0.000 0.484 116 H N -0.100 119.108 119.070 0.231 0.000 2.645 116 H HA 0.614 5.170 4.556 -0.000 0.000 0.257 116 H C -0.860 174.601 175.328 0.221 0.000 1.269 116 H CA -0.918 55.196 56.048 0.110 0.000 1.409 116 H CB 0.133 29.931 29.762 0.060 0.000 1.434 116 H HN 0.551 nan 8.280 nan 0.000 0.505 117 F N 1.331 121.352 119.950 0.118 0.000 2.741 117 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 117 F C -2.374 173.446 175.800 0.033 0.000 1.149 117 F CA -1.107 56.912 58.000 0.032 0.000 0.930 117 F CB 0.847 39.843 39.000 -0.008 0.000 1.312 117 F HN -0.033 nan 8.300 nan 0.000 0.450 118 V N 1.212 121.132 119.914 0.010 0.000 2.588 118 V HA 0.967 5.086 4.120 -0.000 0.000 0.304 118 V C -0.091 176.096 176.094 0.154 0.000 1.042 118 V CA 0.065 62.337 62.300 -0.047 0.000 0.877 118 V CB 1.316 33.128 31.823 -0.019 0.000 0.996 118 V HN 1.355 nan 8.190 nan 0.000 0.425 119 G N 2.589 111.503 108.800 0.189 0.000 2.559 119 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 119 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 119 G C -2.028 173.020 174.900 0.246 0.000 1.424 119 G CA -0.476 44.784 45.100 0.267 0.000 0.786 119 G HN 0.538 nan 8.290 nan 0.000 0.485 120 V N 1.228 121.322 119.914 0.301 0.000 2.350 120 V HA 0.461 4.580 4.120 -0.000 0.000 0.285 120 V C -0.089 175.972 176.094 -0.054 0.000 1.014 120 V CA -0.708 61.683 62.300 0.152 0.000 0.831 120 V CB 0.904 32.921 31.823 0.323 0.000 1.000 120 V HN 0.922 nan 8.190 nan 0.000 0.433 121 E N 3.997 124.053 120.200 -0.241 0.000 2.214 121 E HA 0.651 5.001 4.350 -0.000 0.000 0.274 121 E C -1.511 174.639 176.600 -0.750 0.000 0.977 121 E CA -0.705 55.513 56.400 -0.304 0.000 0.827 121 E CB 1.627 31.266 29.700 -0.102 0.000 1.130 121 E HN 0.442 nan 8.360 nan 0.000 0.394 122 F N 1.577 121.459 119.950 -0.113 0.000 2.451 122 F HA 0.219 4.746 4.527 -0.000 0.000 0.367 122 F C -0.254 175.534 175.800 -0.020 0.000 1.100 122 F CA -0.965 56.905 58.000 -0.217 0.000 1.171 122 F CB 1.013 39.819 39.000 -0.324 0.000 1.405 122 F HN 0.436 nan 8.300 nan 0.000 0.482 123 D N 1.506 121.878 120.400 -0.047 0.000 2.295 123 D HA 0.134 4.773 4.640 -0.000 0.000 0.248 123 D C 0.964 177.330 176.300 0.112 0.000 1.154 123 D CA 0.131 54.092 54.000 -0.065 0.000 0.857 123 D CB 1.448 41.973 40.800 -0.458 0.000 1.117 123 D HN 0.517 nan 8.370 nan 0.000 0.468 124 T N 1.025 115.719 114.554 0.232 0.000 3.129 124 T HA 0.171 4.521 4.350 -0.000 0.000 0.267 124 T C -0.078 174.780 174.700 0.263 0.000 1.018 124 T CA -0.422 61.830 62.100 0.253 0.000 0.903 124 T CB -0.343 68.677 68.868 0.253 0.000 1.067 124 T HN 0.331 nan 8.240 nan 0.000 0.549 125 Y N 0.820 121.214 120.300 0.157 0.000 2.401 125 Y HA 0.568 5.117 4.550 -0.000 0.000 0.330 125 Y C -0.701 175.311 175.900 0.188 0.000 1.071 125 Y CA -1.109 57.081 58.100 0.151 0.000 1.049 125 Y CB 2.208 40.745 38.460 0.129 0.000 1.239 125 Y HN 0.029 nan 8.280 nan 0.000 0.437 126 S N 4.947 120.336 115.700 -0.519 0.000 2.416 126 S HA 0.269 4.739 4.470 -0.000 0.000 0.302 126 S C -0.945 173.582 174.600 -0.122 0.000 1.120 126 S CA -0.411 57.667 58.200 -0.202 0.000 1.067 126 S CB -0.888 62.200 63.200 -0.187 0.000 1.057 126 S HN 0.683 nan 8.310 nan 0.000 0.518 127 N N 2.744 121.553 118.700 0.182 0.000 2.437 127 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 127 N C 1.077 176.624 175.510 0.061 0.000 1.041 127 N CA -0.343 52.827 53.050 0.201 0.000 0.940 127 N CB 1.363 40.020 38.487 0.283 0.000 1.133 127 N HN 0.559 nan 8.380 nan 0.000 0.506 128 S N 1.409 117.113 115.700 0.007 0.000 2.442 128 S HA -0.213 4.256 4.470 -0.000 0.000 0.236 128 S C 1.537 176.098 174.600 -0.065 0.000 1.007 128 S CA 0.670 58.858 58.200 -0.020 0.000 0.965 128 S CB -0.177 63.011 63.200 -0.019 0.000 0.773 128 S HN 0.717 nan 8.310 nan 0.000 0.504 129 E N 1.116 121.204 120.200 -0.186 0.000 2.274 129 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 129 E C 0.558 176.991 176.600 -0.278 0.000 0.996 129 E CA 0.826 57.042 56.400 -0.306 0.000 0.840 129 E CB -0.531 28.865 29.700 -0.507 0.000 0.772 129 E HN 0.847 nan 8.360 nan 0.000 0.491 130 Y N 0.875 121.213 120.300 0.064 0.000 2.636 130 Y HA 0.275 4.824 4.550 -0.000 0.000 0.260 130 Y C 0.105 176.036 175.900 0.052 0.000 1.177 130 Y CA -0.710 57.428 58.100 0.064 0.000 1.209 130 Y CB 0.262 38.774 38.460 0.087 0.000 1.166 130 Y HN -0.119 nan 8.280 nan 0.000 0.531 131 N N 1.323 120.099 118.700 0.126 0.000 2.735 131 N HA -0.195 4.544 4.740 -0.000 0.000 0.248 131 N C -1.097 174.441 175.510 0.047 0.000 1.083 131 N CA 0.904 53.995 53.050 0.068 0.000 0.703 131 N CB -0.896 37.628 38.487 0.061 0.000 1.005 131 N HN 0.425 nan 8.380 nan 0.000 0.550 132 D N 0.882 121.323 120.400 0.069 0.000 2.399 132 D HA 0.234 4.874 4.640 -0.000 0.000 0.241 132 D C -1.840 174.391 176.300 -0.115 0.000 1.133 132 D CA -0.723 53.282 54.000 0.008 0.000 0.890 132 D CB 0.578 41.467 40.800 0.147 0.000 1.201 132 D HN 0.127 nan 8.370 nan 0.000 0.432 133 P HA 0.146 nan 4.420 nan 0.000 0.274 133 P C -1.929 175.297 177.300 -0.122 0.000 1.237 133 P CA -1.025 61.937 63.100 -0.230 0.000 0.793 133 P CB 0.287 31.781 31.700 -0.344 0.000 0.977 134 P HA -0.056 nan 4.420 nan 0.000 0.239 134 P C -0.029 177.273 177.300 0.005 0.000 1.184 134 P CA 1.048 64.131 63.100 -0.029 0.000 0.760 134 P CB -0.091 31.594 31.700 -0.024 0.000 0.884 135 T N -4.119 110.468 114.554 0.056 0.000 2.888 135 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 135 T C -0.400 174.465 174.700 0.275 0.000 1.063 135 T CA -0.889 61.278 62.100 0.112 0.000 1.010 135 T CB 0.856 69.783 68.868 0.098 0.000 1.214 135 T HN -0.304 nan 8.240 nan 0.000 0.533 136 D N 1.796 122.339 120.400 0.238 0.000 2.419 136 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 136 D C 0.395 177.001 176.300 0.509 0.000 1.165 136 D CA 0.757 54.950 54.000 0.322 0.000 0.882 136 D CB 0.172 41.068 40.800 0.160 0.000 1.201 136 D HN 0.827 nan 8.370 nan 0.000 0.443 137 H N -2.787 116.556 119.070 0.455 0.000 2.967 137 H HA 0.522 5.077 4.556 -0.000 0.000 0.318 137 H C -1.627 173.836 175.328 0.225 0.000 1.375 137 H CA -0.947 55.321 56.048 0.366 0.000 1.132 137 H CB -0.006 29.872 29.762 0.193 0.000 1.848 137 H HN 0.106 nan 8.280 nan 0.000 0.524 138 V N 0.289 120.275 119.914 0.121 0.000 2.555 138 V HA 0.721 4.841 4.120 -0.000 0.000 0.302 138 V C 0.454 176.532 176.094 -0.027 0.000 1.038 138 V CA 0.049 62.220 62.300 -0.216 0.000 0.887 138 V CB 1.455 33.091 31.823 -0.311 0.000 0.991 138 V HN 1.083 nan 8.190 nan 0.000 0.434 139 G N 3.655 112.402 108.800 -0.089 0.000 2.660 139 G HA2 0.699 4.659 3.960 -0.000 0.000 0.294 139 G HA3 0.699 4.659 3.960 -0.000 0.000 0.294 139 G C -1.479 173.421 174.900 0.000 0.000 1.369 139 G CA -0.632 44.490 45.100 0.035 0.000 0.912 139 G HN 0.408 nan 8.290 nan 0.000 0.479 140 I N 1.744 122.338 120.570 0.041 0.000 2.321 140 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 140 I C -0.946 175.200 176.117 0.048 0.000 0.998 140 I CA -0.742 60.593 61.300 0.058 0.000 1.227 140 I CB 1.452 39.492 38.000 0.066 0.000 1.368 140 I HN 0.294 nan 8.210 nan 0.000 0.466 141 D N 6.288 126.721 120.400 0.054 0.000 2.308 141 D HA 0.409 5.049 4.640 -0.000 0.000 0.242 141 D C -0.447 175.756 176.300 -0.163 0.000 1.059 141 D CA -0.217 53.780 54.000 -0.006 0.000 0.830 141 D CB 2.901 43.788 40.800 0.144 0.000 1.161 141 D HN 0.075 nan 8.370 nan 0.000 0.494 142 V N 2.958 122.736 119.914 -0.227 0.000 2.340 142 V HA 0.232 4.352 4.120 -0.000 0.000 0.277 142 V C 0.489 176.357 176.094 -0.377 0.000 1.017 142 V CA -0.823 61.314 62.300 -0.272 0.000 0.820 142 V CB 0.302 32.051 31.823 -0.122 0.000 1.028 142 V HN 0.698 nan 8.190 nan 0.000 0.436 143 N N 1.759 120.047 118.700 -0.687 0.000 2.753 143 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 143 N C 0.081 175.362 175.510 -0.382 0.000 1.097 143 N CA 1.079 53.783 53.050 -0.577 0.000 0.786 143 N CB -0.381 37.951 38.487 -0.259 0.000 1.137 143 N HN 0.756 nan 8.380 nan 0.000 0.566 144 S N -1.307 114.153 115.700 -0.401 0.000 2.586 144 S HA 0.358 4.828 4.470 -0.000 0.000 0.277 144 S C 0.352 174.994 174.600 0.070 0.000 1.131 144 S CA -0.337 57.834 58.200 -0.048 0.000 0.848 144 S CB 1.280 64.448 63.200 -0.054 0.000 1.091 144 S HN 0.416 nan 8.310 nan 0.000 0.453 145 V N 0.046 119.989 119.914 0.048 0.000 3.623 145 V HA 0.374 4.494 4.120 -0.000 0.000 0.271 145 V C 0.559 176.669 176.094 0.028 0.000 1.248 145 V CA 0.907 63.210 62.300 0.005 0.000 1.156 145 V CB -0.435 31.268 31.823 -0.199 0.000 0.870 145 V HN 0.748 nan 8.190 nan 0.000 0.453 146 D N 2.103 122.527 120.400 0.040 0.000 2.483 146 D HA 0.192 4.831 4.640 -0.000 0.000 0.220 146 D C 0.297 176.633 176.300 0.060 0.000 1.173 146 D CA 0.250 54.308 54.000 0.095 0.000 0.964 146 D CB 0.277 41.139 40.800 0.102 0.000 1.046 146 D HN 0.419 nan 8.370 nan 0.000 0.517 147 S N 1.545 117.292 115.700 0.078 0.000 2.571 147 S HA -0.058 4.412 4.470 -0.000 0.000 0.298 147 S C 1.803 176.425 174.600 0.037 0.000 1.280 147 S CA -0.559 57.679 58.200 0.063 0.000 1.052 147 S CB 1.378 64.636 63.200 0.098 0.000 0.799 147 S HN 0.356 nan 8.310 nan 0.000 0.501 148 V N 2.787 122.715 119.914 0.024 0.000 2.667 148 V HA 0.051 4.170 4.120 -0.000 0.000 0.252 148 V C 0.939 177.048 176.094 0.024 0.000 1.065 148 V CA 1.473 63.782 62.300 0.015 0.000 1.083 148 V CB -0.513 31.314 31.823 0.007 0.000 0.692 148 V HN 0.792 nan 8.190 nan 0.000 0.468 149 K N -0.200 120.221 120.400 0.035 0.000 2.572 149 K HA 0.433 4.753 4.320 -0.000 0.000 0.263 149 K C -1.095 175.537 176.600 0.054 0.000 0.932 149 K CA -0.206 56.103 56.287 0.038 0.000 0.838 149 K CB 2.150 34.672 32.500 0.037 0.000 1.366 149 K HN 0.193 nan 8.250 nan 0.000 0.425 150 T N -1.132 113.455 114.554 0.055 0.000 2.896 150 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 150 T C -1.429 173.324 174.700 0.088 0.000 1.108 150 T CA -0.809 61.344 62.100 0.089 0.000 1.004 150 T CB 1.796 70.711 68.868 0.078 0.000 1.159 150 T HN 0.290 nan 8.240 nan 0.000 0.499 151 V N 2.027 122.020 119.914 0.133 0.000 2.760 151 V HA 0.617 4.736 4.120 -0.000 0.000 0.309 151 V C -2.805 173.421 176.094 0.221 0.000 1.077 151 V CA -2.471 59.911 62.300 0.138 0.000 0.910 151 V CB 2.237 34.130 31.823 0.116 0.000 1.008 151 V HN 0.868 nan 8.190 nan 0.000 0.424 152 P HA 0.172 nan 4.420 nan 0.000 0.266 152 P C -1.546 175.969 177.300 0.358 0.000 1.195 152 P CA 0.529 63.774 63.100 0.242 0.000 0.768 152 P CB 0.252 32.042 31.700 0.150 0.000 0.838 153 W N 3.365 124.752 121.300 0.145 0.000 3.074 153 W HA 0.518 5.178 4.660 -0.000 0.000 0.332 153 W C -1.913 174.685 176.519 0.131 0.000 1.253 153 W CA -0.534 56.896 57.345 0.143 0.000 1.180 153 W CB 1.434 31.002 29.460 0.180 0.000 1.445 153 W HN 0.154 nan 8.180 nan 0.000 0.573 154 N N 2.055 120.261 118.700 -0.823 0.000 2.410 154 N HA 0.381 5.121 4.740 -0.000 0.000 0.287 154 N C -1.724 173.038 175.510 -1.246 0.000 1.044 154 N CA -0.311 52.291 53.050 -0.747 0.000 0.881 154 N CB 2.162 40.435 38.487 -0.357 0.000 1.405 154 N HN 0.351 nan 8.380 nan 0.000 0.490 155 S N 2.634 117.769 115.700 -0.941 0.000 2.489 155 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 155 S C -0.730 173.689 174.600 -0.302 0.000 1.230 155 S CA -0.462 57.328 58.200 -0.684 0.000 1.053 155 S CB 0.153 63.194 63.200 -0.265 0.000 0.955 155 S HN 0.322 nan 8.310 nan 0.000 0.488 156 V N 5.271 125.065 119.914 -0.199 0.000 2.350 156 V HA 0.352 4.472 4.120 -0.000 0.000 0.285 156 V C 0.504 176.573 176.094 -0.041 0.000 1.014 156 V CA -0.813 61.423 62.300 -0.106 0.000 0.831 156 V CB 1.207 32.970 31.823 -0.099 0.000 1.000 156 V HN 0.957 nan 8.190 nan 0.000 0.433 157 S N 4.281 119.965 115.700 -0.027 0.000 2.575 157 S HA 0.329 4.799 4.470 -0.000 0.000 0.295 157 S C 1.494 176.093 174.600 -0.002 0.000 1.267 157 S CA 1.187 59.384 58.200 -0.005 0.000 1.074 157 S CB -0.095 63.102 63.200 -0.004 0.000 0.829 157 S HN 1.944 nan 8.310 nan 0.000 0.497 158 G N 3.090 111.896 108.800 0.009 0.000 2.253 158 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 158 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 158 G C 0.302 175.204 174.900 0.003 0.000 0.998 158 G CA 0.139 45.244 45.100 0.008 0.000 0.621 158 G HN 1.574 nan 8.290 nan 0.000 0.524 159 A N 0.350 123.167 122.820 -0.004 0.000 2.401 159 A HA 0.652 4.972 4.320 -0.000 0.000 0.259 159 A C 0.608 178.168 177.584 -0.039 0.000 1.103 159 A CA 0.273 52.298 52.037 -0.020 0.000 0.789 159 A CB 0.956 19.940 19.000 -0.028 0.000 1.035 159 A HN 1.125 nan 8.150 nan 0.000 0.491 160 V N 3.893 123.772 119.914 -0.057 0.000 2.488 160 V HA 0.231 4.351 4.120 -0.000 0.000 0.277 160 V C 0.169 176.153 176.094 -0.184 0.000 1.046 160 V CA -0.077 62.160 62.300 -0.105 0.000 0.986 160 V CB 0.977 32.760 31.823 -0.065 0.000 0.989 160 V HN 0.589 nan 8.190 nan 0.000 0.475 161 V N 6.041 125.722 119.914 -0.388 0.000 2.483 161 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 161 V C -0.010 175.771 176.094 -0.521 0.000 1.035 161 V CA -0.976 61.024 62.300 -0.500 0.000 0.896 161 V CB 1.742 33.047 31.823 -0.864 0.000 0.986 161 V HN 0.818 nan 8.190 nan 0.000 0.447 162 K N 3.306 123.512 120.400 -0.322 0.000 2.244 162 K HA 0.784 5.104 4.320 -0.000 0.000 0.260 162 K C -1.346 175.070 176.600 -0.307 0.000 0.951 162 K CA -0.593 55.528 56.287 -0.277 0.000 0.826 162 K CB 2.285 34.691 32.500 -0.156 0.000 1.108 162 K HN 0.456 nan 8.250 nan 0.000 0.433 163 V N 1.719 121.355 119.914 -0.463 0.000 2.735 163 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 163 V C -0.497 175.306 176.094 -0.484 0.000 1.061 163 V CA -0.787 61.202 62.300 -0.519 0.000 0.913 163 V CB 2.179 33.482 31.823 -0.866 0.000 1.005 163 V HN 0.777 nan 8.190 nan 0.000 0.428 164 T N 3.140 117.544 114.554 -0.251 0.000 2.879 164 T HA 0.651 5.000 4.350 -0.000 0.000 0.290 164 T C -0.731 173.939 174.700 -0.049 0.000 0.993 164 T CA -0.397 61.623 62.100 -0.132 0.000 0.975 164 T CB 1.658 70.481 68.868 -0.075 0.000 0.981 164 T HN 0.396 nan 8.240 nan 0.000 0.439 165 V N 4.645 124.575 119.914 0.025 0.000 2.604 165 V HA 0.630 4.749 4.120 -0.000 0.000 0.305 165 V C -0.535 175.608 176.094 0.082 0.000 1.043 165 V CA -0.832 61.540 62.300 0.121 0.000 0.888 165 V CB 1.885 33.886 31.823 0.297 0.000 0.995 165 V HN 0.805 nan 8.190 nan 0.000 0.429 166 I N 4.186 124.761 120.570 0.009 0.000 2.499 166 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 166 I C -1.629 174.380 176.117 -0.180 0.000 1.048 166 I CA -0.714 60.525 61.300 -0.102 0.000 1.062 166 I CB 2.137 40.085 38.000 -0.086 0.000 1.238 166 I HN 0.659 nan 8.210 nan 0.000 0.426 167 Y N 5.434 125.405 120.300 -0.549 0.000 2.326 167 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 167 Y C -0.838 174.862 175.900 -0.333 0.000 0.962 167 Y CA -0.893 56.876 58.100 -0.552 0.000 1.167 167 Y CB 1.352 39.140 38.460 -1.120 0.000 1.148 167 Y HN 0.545 nan 8.280 nan 0.000 0.463 168 D N 3.295 123.247 120.400 -0.746 0.000 2.373 168 D HA 0.180 4.819 4.640 -0.000 0.000 0.227 168 D C 0.829 176.741 176.300 -0.646 0.000 1.091 168 D CA 0.115 53.813 54.000 -0.502 0.000 0.840 168 D CB 1.358 41.971 40.800 -0.313 0.000 1.060 168 D HN 0.575 nan 8.370 nan 0.000 0.502 169 S N 2.279 117.772 115.700 -0.346 0.000 2.370 169 S HA -0.260 4.209 4.470 -0.000 0.000 0.226 169 S C 1.807 176.337 174.600 -0.116 0.000 1.033 169 S CA 1.396 59.515 58.200 -0.135 0.000 1.011 169 S CB -0.652 62.592 63.200 0.072 0.000 0.852 169 S HN 0.480 nan 8.310 nan 0.000 0.457 170 S N 2.669 118.304 115.700 -0.109 0.000 2.351 170 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 170 S C 2.256 176.801 174.600 -0.091 0.000 1.035 170 S CA 1.807 59.961 58.200 -0.076 0.000 1.031 170 S CB -1.733 61.428 63.200 -0.065 0.000 0.928 170 S HN 0.896 nan 8.310 nan 0.000 0.433 171 T N -1.109 113.366 114.554 -0.132 0.000 3.088 171 T HA 0.249 4.599 4.350 -0.000 0.000 0.259 171 T C 0.521 175.142 174.700 -0.132 0.000 1.122 171 T CA 0.427 62.459 62.100 -0.114 0.000 1.095 171 T CB -0.581 68.219 68.868 -0.114 0.000 0.930 171 T HN 0.446 nan 8.240 nan 0.000 0.508 172 K N 0.970 121.234 120.400 -0.226 0.000 3.192 172 K HA -0.119 4.201 4.320 -0.000 0.000 0.278 172 K C -0.701 175.773 176.600 -0.210 0.000 1.164 172 K CA 0.701 56.861 56.287 -0.212 0.000 0.816 172 K CB -2.409 30.095 32.500 0.007 0.000 1.256 172 K HN 0.481 nan 8.250 nan 0.000 0.497 173 T N 1.148 115.500 114.554 -0.338 0.000 2.799 173 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 173 T C -0.320 174.275 174.700 -0.175 0.000 0.973 173 T CA -0.698 61.297 62.100 -0.175 0.000 1.035 173 T CB 1.344 70.134 68.868 -0.130 0.000 0.932 173 T HN 0.195 nan 8.240 nan 0.000 0.469 174 L N 3.493 124.756 121.223 0.067 0.000 2.280 174 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 174 L C -0.489 176.439 176.870 0.097 0.000 1.023 174 L CA 0.079 55.031 54.840 0.187 0.000 0.819 174 L CB 1.121 43.375 42.059 0.324 0.000 1.212 174 L HN 0.552 nan 8.230 nan 0.000 0.420 175 S N 3.822 119.558 115.700 0.060 0.000 2.473 175 S HA 0.804 5.274 4.470 -0.000 0.000 0.307 175 S C -0.868 173.774 174.600 0.071 0.000 1.094 175 S CA -0.608 57.619 58.200 0.045 0.000 1.070 175 S CB 1.891 65.092 63.200 0.000 0.000 1.019 175 S HN 0.402 nan 8.310 nan 0.000 0.480 176 V N 1.900 121.859 119.914 0.075 0.000 2.604 176 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 176 V C -0.336 175.790 176.094 0.054 0.000 1.043 176 V CA -0.745 61.607 62.300 0.085 0.000 0.888 176 V CB 1.664 33.558 31.823 0.119 0.000 0.995 176 V HN 0.987 nan 8.190 nan 0.000 0.429 177 A N 4.195 127.034 122.820 0.032 0.000 2.340 177 A HA 0.796 5.115 4.320 -0.000 0.000 0.297 177 A C -0.912 176.675 177.584 0.006 0.000 1.195 177 A CA -0.484 51.564 52.037 0.020 0.000 0.769 177 A CB 1.346 20.346 19.000 0.001 0.000 1.163 177 A HN 0.689 nan 8.150 nan 0.000 0.472 178 V N 2.642 122.582 119.914 0.043 0.000 2.350 178 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 178 V C 0.302 176.434 176.094 0.064 0.000 1.028 178 V CA -0.223 62.106 62.300 0.048 0.000 0.860 178 V CB 1.199 33.083 31.823 0.102 0.000 0.990 178 V HN 0.818 nan 8.190 nan 0.000 0.453 179 T N 5.409 119.966 114.554 0.004 0.000 2.762 179 T HA 0.284 4.633 4.350 -0.000 0.000 0.303 179 T C 0.343 175.057 174.700 0.025 0.000 0.977 179 T CA -0.204 61.904 62.100 0.013 0.000 0.961 179 T CB -0.077 68.776 68.868 -0.026 0.000 0.944 179 T HN 0.722 nan 8.240 nan 0.000 0.481 180 N N 1.943 120.695 118.700 0.085 0.000 2.371 180 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 180 N C 1.208 176.728 175.510 0.017 0.000 1.287 180 N CA -0.415 52.686 53.050 0.085 0.000 0.911 180 N CB 0.490 39.042 38.487 0.109 0.000 1.142 180 N HN 0.474 nan 8.380 nan 0.000 0.451 181 D N 0.275 120.674 120.400 -0.002 0.000 2.133 181 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 181 D C 1.003 177.297 176.300 -0.011 0.000 0.997 181 D CA 1.444 55.433 54.000 -0.018 0.000 0.840 181 D CB -0.221 40.564 40.800 -0.025 0.000 0.947 181 D HN 0.750 nan 8.370 nan 0.000 0.452 182 N N -1.853 116.844 118.700 -0.006 0.000 2.521 182 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 182 N C 1.357 176.870 175.510 0.003 0.000 1.146 182 N CA 0.728 53.776 53.050 -0.003 0.000 0.893 182 N CB 0.474 38.958 38.487 -0.005 0.000 0.975 182 N HN 0.250 nan 8.380 nan 0.000 0.451 183 G N 0.303 109.107 108.800 0.007 0.000 2.317 183 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 183 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 183 G C -0.404 174.509 174.900 0.021 0.000 1.042 183 G CA 0.124 45.230 45.100 0.010 0.000 0.623 183 G HN 0.454 nan 8.290 nan 0.000 0.509 184 D N 1.387 121.806 120.400 0.030 0.000 2.449 184 D HA 0.473 5.113 4.640 -0.000 0.000 0.236 184 D C 1.008 177.348 176.300 0.066 0.000 1.149 184 D CA 0.853 54.880 54.000 0.045 0.000 0.878 184 D CB 0.811 41.642 40.800 0.051 0.000 1.198 184 D HN 0.945 nan 8.370 nan 0.000 0.446 185 I N -2.280 118.331 120.570 0.068 0.000 2.603 185 I HA 0.591 4.761 4.170 -0.000 0.000 0.300 185 I C -0.484 175.697 176.117 0.108 0.000 1.017 185 I CA -0.599 60.750 61.300 0.081 0.000 1.098 185 I CB 2.317 40.346 38.000 0.049 0.000 1.279 185 I HN -0.017 nan 8.210 nan 0.000 0.437 186 T N 3.173 117.809 114.554 0.137 0.000 2.841 186 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 186 T C -0.213 174.547 174.700 0.101 0.000 1.000 186 T CA -0.563 61.628 62.100 0.152 0.000 0.977 186 T CB 1.749 70.772 68.868 0.259 0.000 0.979 186 T HN 0.919 nan 8.240 nan 0.000 0.446 187 T N 0.100 114.704 114.554 0.083 0.000 2.901 187 T HA 0.863 5.213 4.350 -0.000 0.000 0.293 187 T C -0.858 173.876 174.700 0.057 0.000 1.084 187 T CA -0.903 61.234 62.100 0.060 0.000 1.008 187 T CB 1.725 70.620 68.868 0.045 0.000 1.170 187 T HN 0.719 nan 8.240 nan 0.000 0.509 188 I N 0.109 120.709 120.570 0.050 0.000 2.785 188 I HA 0.650 4.819 4.170 -0.000 0.000 0.293 188 I C -1.940 174.207 176.117 0.050 0.000 1.446 188 I CA -0.778 60.551 61.300 0.048 0.000 1.028 188 I CB 1.596 39.621 38.000 0.043 0.000 1.349 188 I HN 1.242 nan 8.210 nan 0.000 0.438 189 A N 5.155 128.002 122.820 0.045 0.000 2.515 189 A HA 0.882 5.201 4.320 -0.000 0.000 0.298 189 A C -1.523 176.088 177.584 0.046 0.000 1.059 189 A CA -0.429 51.635 52.037 0.045 0.000 0.698 189 A CB 2.115 21.130 19.000 0.024 0.000 1.289 189 A HN 0.619 nan 8.150 nan 0.000 0.404 190 Q N 0.483 120.317 119.800 0.057 0.000 2.386 190 Q HA 0.520 4.860 4.340 -0.000 0.000 0.274 190 Q C -2.066 173.973 176.000 0.066 0.000 1.011 190 Q CA -0.405 55.431 55.803 0.056 0.000 0.867 190 Q CB 2.101 30.878 28.738 0.066 0.000 1.409 190 Q HN 0.761 nan 8.270 nan 0.000 0.395 191 V N 3.816 123.758 119.914 0.047 0.000 2.408 191 V HA 0.536 4.656 4.120 -0.000 0.000 0.267 191 V C -0.520 175.621 176.094 0.078 0.000 1.047 191 V CA -0.298 62.032 62.300 0.051 0.000 0.937 191 V CB 1.050 32.885 31.823 0.020 0.000 0.999 191 V HN 0.603 nan 8.190 nan 0.000 0.472 192 V N 3.945 123.945 119.914 0.143 0.000 2.525 192 V HA 0.360 4.480 4.120 -0.000 0.000 0.299 192 V C -0.416 175.784 176.094 0.178 0.000 1.034 192 V CA -0.761 61.622 62.300 0.139 0.000 0.863 192 V CB 2.079 33.993 31.823 0.152 0.000 0.999 192 V HN 0.802 nan 8.190 nan 0.000 0.423 193 D N 4.028 124.481 120.400 0.088 0.000 2.422 193 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 193 D C 1.092 177.404 176.300 0.020 0.000 1.190 193 D CA -0.031 54.008 54.000 0.064 0.000 0.905 193 D CB 1.067 41.864 40.800 -0.004 0.000 1.034 193 D HN 0.470 nan 8.370 nan 0.000 0.507 194 L N 3.125 124.377 121.223 0.048 0.000 2.131 194 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 194 L C 2.291 179.101 176.870 -0.098 0.000 1.092 194 L CA 0.872 55.701 54.840 -0.019 0.000 0.759 194 L CB -0.223 41.803 42.059 -0.055 0.000 0.903 194 L HN 0.375 nan 8.230 nan 0.000 0.435 195 K N 0.610 120.835 120.400 -0.292 0.000 2.504 195 K HA -0.055 4.265 4.320 -0.000 0.000 0.195 195 K C 1.539 177.790 176.600 -0.581 0.000 1.036 195 K CA 0.914 56.678 56.287 -0.872 0.000 0.984 195 K CB 0.201 32.148 32.500 -0.921 0.000 0.788 195 K HN 0.262 nan 8.250 nan 0.000 0.488 196 A N 0.070 122.738 122.820 -0.253 0.000 2.324 196 A HA 0.164 4.484 4.320 -0.000 0.000 0.220 196 A C 1.267 178.824 177.584 -0.044 0.000 1.209 196 A CA -0.167 51.784 52.037 -0.144 0.000 0.918 196 A CB 0.352 19.287 19.000 -0.108 0.000 0.959 196 A HN 0.043 nan 8.150 nan 0.000 0.507 197 K N -0.736 119.658 120.400 -0.010 0.000 2.391 197 K HA 0.464 4.784 4.320 -0.000 0.000 0.197 197 K C -0.124 176.576 176.600 0.165 0.000 1.087 197 K CA 0.398 56.718 56.287 0.054 0.000 1.012 197 K CB 0.507 33.016 32.500 0.015 0.000 0.925 197 K HN 0.409 nan 8.250 nan 0.000 0.547 198 L N 1.601 122.916 121.223 0.155 0.000 2.359 198 L HA 0.439 4.779 4.340 -0.000 0.000 0.256 198 L C -2.473 174.617 176.870 0.367 0.000 1.026 198 L CA -2.178 52.768 54.840 0.177 0.000 0.828 198 L CB 2.630 44.735 42.059 0.076 0.000 1.406 198 L HN -0.165 nan 8.230 nan 0.000 0.413 199 P HA 0.158 nan 4.420 nan 0.000 0.277 199 P C -0.123 177.203 177.300 0.043 0.000 1.271 199 P CA -0.327 62.912 63.100 0.231 0.000 0.795 199 P CB 0.953 32.672 31.700 0.031 0.000 1.101 200 E N -0.113 119.750 120.200 -0.562 0.000 2.130 200 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 200 E C 0.353 176.645 176.600 -0.513 0.000 0.998 200 E CA 1.318 56.994 56.400 -1.207 0.000 0.806 200 E CB -0.029 29.021 29.700 -1.084 0.000 0.738 200 E HN 0.365 nan 8.360 nan 0.000 0.459 201 R N 0.269 120.598 120.500 -0.285 0.000 2.445 201 R HA 0.355 4.694 4.340 -0.000 0.000 0.308 201 R C -0.456 175.761 176.300 -0.138 0.000 0.961 201 R CA -0.482 55.518 56.100 -0.167 0.000 0.862 201 R CB 2.058 32.273 30.300 -0.142 0.000 1.144 201 R HN -0.074 nan 8.270 nan 0.000 0.447 202 V N -1.406 118.430 119.914 -0.131 0.000 3.119 202 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 202 V C -0.892 175.063 176.094 -0.231 0.000 1.259 202 V CA -1.093 61.078 62.300 -0.216 0.000 1.067 202 V CB 2.435 34.063 31.823 -0.324 0.000 1.123 202 V HN 0.602 nan 8.190 nan 0.000 0.463 203 K N 0.411 120.596 120.400 -0.358 0.000 2.422 203 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 203 K C -2.021 174.225 176.600 -0.590 0.000 0.933 203 K CA -0.291 55.809 56.287 -0.312 0.000 0.798 203 K CB 2.410 34.776 32.500 -0.223 0.000 1.238 203 K HN 0.602 nan 8.250 nan 0.000 0.428 204 F N 0.308 120.062 119.950 -0.327 0.000 2.450 204 F HA 0.668 5.195 4.527 -0.000 0.000 0.332 204 F C 0.929 176.384 175.800 -0.575 0.000 1.093 204 F CA -0.027 57.675 58.000 -0.495 0.000 1.003 204 F CB 2.203 41.061 39.000 -0.237 0.000 1.151 204 F HN 0.667 nan 8.300 nan 0.000 0.474 205 G N 1.212 109.401 108.800 -1.017 0.000 2.489 205 G HA2 0.578 4.537 3.960 -0.000 0.000 0.305 205 G HA3 0.578 4.537 3.960 -0.000 0.000 0.305 205 G C -2.236 171.874 174.900 -1.317 0.000 1.311 205 G CA -0.777 43.675 45.100 -1.080 0.000 0.813 205 G HN 0.340 nan 8.290 nan 0.000 0.480 206 F N 0.029 119.770 119.950 -0.348 0.000 2.551 206 F HA 0.784 5.311 4.527 -0.000 0.000 0.316 206 F C 0.437 176.286 175.800 0.083 0.000 1.089 206 F CA -0.754 57.172 58.000 -0.123 0.000 0.915 206 F CB 2.830 41.653 39.000 -0.295 0.000 1.186 206 F HN 0.530 nan 8.300 nan 0.000 0.456 207 S N 1.599 117.449 115.700 0.249 0.000 2.549 207 S HA 0.936 5.405 4.470 -0.000 0.000 0.280 207 S C -1.409 173.127 174.600 -0.108 0.000 1.109 207 S CA -0.361 57.844 58.200 0.008 0.000 0.905 207 S CB 1.620 64.684 63.200 -0.226 0.000 1.081 207 S HN 0.963 nan 8.310 nan 0.000 0.477 208 A N 1.923 124.619 122.820 -0.207 0.000 2.572 208 A HA 0.909 5.229 4.320 -0.000 0.000 0.295 208 A C -0.671 176.700 177.584 -0.355 0.000 1.072 208 A CA -0.486 51.323 52.037 -0.380 0.000 0.691 208 A CB 1.569 20.186 19.000 -0.638 0.000 1.291 208 A HN 1.534 nan 8.150 nan 0.000 0.404 209 S N -0.238 115.248 115.700 -0.356 0.000 2.607 209 S HA 0.945 5.415 4.470 -0.000 0.000 0.273 209 S C -0.083 174.447 174.600 -0.116 0.000 1.148 209 S CA -0.170 57.907 58.200 -0.206 0.000 0.833 209 S CB 1.455 64.566 63.200 -0.149 0.000 1.130 209 S HN 2.153 nan 8.310 nan 0.000 0.470 210 G N 0.043 108.801 108.800 -0.071 0.000 3.022 210 G HA2 0.818 4.778 3.960 -0.000 0.000 0.284 210 G HA3 0.818 4.778 3.960 -0.000 0.000 0.284 210 G C -0.552 174.316 174.900 -0.052 0.000 1.375 210 G CA -0.205 44.877 45.100 -0.030 0.000 0.902 210 G HN 1.596 nan 8.290 nan 0.000 0.538 211 S N -1.806 113.862 115.700 -0.054 0.000 3.144 211 S HA 0.479 4.949 4.470 -0.000 0.000 0.325 211 S C 1.144 175.729 174.600 -0.025 0.000 1.161 211 S CA -0.080 58.090 58.200 -0.050 0.000 0.920 211 S CB 0.755 63.909 63.200 -0.077 0.000 1.340 211 S HN 0.707 nan 8.310 nan 0.000 0.681 212 L N 0.610 121.833 121.223 -0.001 0.000 2.023 212 L HA 0.300 4.640 4.340 -0.000 0.000 0.205 212 L C 2.180 179.133 176.870 0.138 0.000 1.073 212 L CA 1.949 56.816 54.840 0.045 0.000 0.745 212 L CB -0.850 41.231 42.059 0.036 0.000 0.900 212 L HN 0.913 nan 8.230 nan 0.000 0.435 213 G N -1.466 107.406 108.800 0.120 0.000 2.986 213 G HA2 0.140 4.100 3.960 -0.000 0.000 0.213 213 G HA3 0.140 4.100 3.960 -0.000 0.000 0.213 213 G C 0.621 175.668 174.900 0.245 0.000 1.156 213 G CA 0.390 45.613 45.100 0.205 0.000 0.763 213 G HN 0.452 nan 8.290 nan 0.000 0.547 214 G N 0.502 109.361 108.800 0.099 0.000 2.468 214 G HA2 0.631 4.590 3.960 -0.000 0.000 0.320 214 G HA3 0.631 4.590 3.960 -0.000 0.000 0.320 214 G C -0.530 174.388 174.900 0.029 0.000 1.137 214 G CA -0.667 44.466 45.100 0.054 0.000 0.984 214 G HN 0.239 nan 8.290 nan 0.000 0.462 215 R N 1.366 121.889 120.500 0.039 0.000 2.668 215 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 215 R C -0.817 175.472 176.300 -0.019 0.000 1.019 215 R CA -0.886 55.177 56.100 -0.062 0.000 0.894 215 R CB 2.509 32.594 30.300 -0.358 0.000 1.228 215 R HN 0.755 nan 8.270 nan 0.000 0.460 216 Q N 1.559 121.339 119.800 -0.034 0.000 2.687 216 Q HA 0.424 4.764 4.340 -0.000 0.000 0.295 216 Q C -1.302 174.595 176.000 -0.172 0.000 0.920 216 Q CA -0.959 54.778 55.803 -0.111 0.000 0.766 216 Q CB 1.318 29.951 28.738 -0.176 0.000 1.467 216 Q HN 0.488 nan 8.270 nan 0.000 0.415 217 I N 1.846 122.324 120.570 -0.153 0.000 2.416 217 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 217 I C -0.725 175.292 176.117 -0.167 0.000 1.051 217 I CA -0.262 60.988 61.300 -0.083 0.000 1.375 217 I CB 0.356 38.338 38.000 -0.030 0.000 1.407 217 I HN 0.499 nan 8.210 nan 0.000 0.516 218 H N 6.503 125.578 119.070 0.008 0.000 2.708 218 H HA 0.584 5.139 4.556 -0.000 0.000 0.320 218 H C -0.953 174.374 175.328 -0.001 0.000 0.991 218 H CA -0.427 55.626 56.048 0.007 0.000 1.243 218 H CB 1.041 30.786 29.762 -0.029 0.000 1.446 218 H HN 0.385 nan 8.280 nan 0.000 0.502 219 L N 3.984 125.285 121.223 0.130 0.000 2.341 219 L HA 0.438 4.777 4.340 -0.000 0.000 0.278 219 L C -0.595 176.320 176.870 0.076 0.000 1.005 219 L CA -0.849 54.042 54.840 0.086 0.000 0.818 219 L CB 1.810 43.922 42.059 0.089 0.000 1.259 219 L HN 0.508 nan 8.230 nan 0.000 0.418 220 I N 3.146 123.713 120.570 -0.006 0.000 2.330 220 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 220 I C 0.942 177.143 176.117 0.139 0.000 1.001 220 I CA -0.038 61.219 61.300 -0.072 0.000 1.193 220 I CB 1.460 39.251 38.000 -0.349 0.000 1.345 220 I HN 0.719 nan 8.210 nan 0.000 0.461 221 R N 3.221 123.845 120.500 0.207 0.000 2.112 221 R HA 0.105 4.444 4.340 -0.000 0.000 0.216 221 R C 0.261 176.786 176.300 0.373 0.000 1.080 221 R CA 0.499 56.760 56.100 0.267 0.000 0.996 221 R CB 0.255 30.648 30.300 0.155 0.000 0.902 221 R HN 0.766 nan 8.270 nan 0.000 0.449 222 S N -1.740 114.210 115.700 0.417 0.000 2.587 222 S HA 0.477 4.947 4.470 -0.000 0.000 0.269 222 S C -2.137 172.865 174.600 0.671 0.000 1.154 222 S CA -1.051 57.407 58.200 0.429 0.000 0.824 222 S CB 1.943 65.293 63.200 0.249 0.000 1.118 222 S HN 0.258 nan 8.310 nan 0.000 0.462 223 W N 2.101 123.689 121.300 0.480 0.000 3.775 223 W HA 0.638 5.297 4.660 -0.000 0.000 0.315 223 W C -1.417 175.388 176.519 0.476 0.000 1.169 223 W CA -0.359 57.349 57.345 0.604 0.000 1.266 223 W CB 1.431 31.420 29.460 0.882 0.000 1.269 223 W HN 1.199 nan 8.180 nan 0.000 0.471 224 S N 4.471 120.378 115.700 0.346 0.000 2.536 224 S HA 0.912 5.382 4.470 -0.000 0.000 0.298 224 S C -1.353 173.070 174.600 -0.296 0.000 1.083 224 S CA -0.701 57.434 58.200 -0.109 0.000 0.995 224 S CB 2.791 65.962 63.200 -0.048 0.000 1.058 224 S HN 0.676 nan 8.310 nan 0.000 0.488 225 F N 0.362 119.734 119.950 -0.964 0.000 2.650 225 F HA 0.622 5.148 4.527 -0.000 0.000 0.310 225 F C -1.605 173.703 175.800 -0.820 0.000 1.112 225 F CA -0.076 57.350 58.000 -0.956 0.000 0.986 225 F CB 1.869 39.937 39.000 -1.553 0.000 1.285 225 F HN 0.738 nan 8.300 nan 0.000 0.440 226 T N 3.305 117.228 114.554 -1.051 0.000 3.071 226 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 226 T C -1.327 172.911 174.700 -0.769 0.000 1.042 226 T CA -0.842 60.845 62.100 -0.688 0.000 1.028 226 T CB 1.517 70.167 68.868 -0.364 0.000 1.068 226 T HN 0.684 nan 8.240 nan 0.000 0.451 227 S N 1.637 117.073 115.700 -0.439 0.000 2.542 227 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 227 S C -0.816 173.778 174.600 -0.011 0.000 1.089 227 S CA -0.809 57.298 58.200 -0.156 0.000 0.961 227 S CB 2.028 65.260 63.200 0.052 0.000 1.062 227 S HN 0.545 nan 8.310 nan 0.000 0.483 228 T N 2.557 117.139 114.554 0.047 0.000 2.991 228 T HA 0.527 4.877 4.350 -0.000 0.000 0.303 228 T C -1.420 173.336 174.700 0.092 0.000 1.015 228 T CA -0.459 61.671 62.100 0.050 0.000 1.007 228 T CB 1.197 70.072 68.868 0.012 0.000 1.034 228 T HN 0.728 nan 8.240 nan 0.000 0.446 229 L N 4.345 125.626 121.223 0.098 0.000 2.333 229 L HA 0.722 5.062 4.340 -0.000 0.000 0.280 229 L C -1.082 175.837 176.870 0.082 0.000 1.004 229 L CA -0.678 54.230 54.840 0.114 0.000 0.820 229 L CB 0.764 42.904 42.059 0.135 0.000 1.247 229 L HN 0.535 nan 8.230 nan 0.000 0.416 230 I N 3.403 124.019 120.570 0.077 0.000 2.575 230 I HA 0.238 4.407 4.170 -0.000 0.000 0.285 230 I C 0.652 176.807 176.117 0.062 0.000 1.085 230 I CA 0.522 61.857 61.300 0.058 0.000 1.403 230 I CB 1.443 39.472 38.000 0.049 0.000 1.409 230 I HN 0.754 nan 8.210 nan 0.000 0.557 231 T N 1.360 115.943 114.554 0.049 0.000 3.378 231 T HA 0.625 4.975 4.350 -0.000 0.000 0.359 231 T C -0.064 174.659 174.700 0.039 0.000 1.815 231 T CA -0.603 61.526 62.100 0.047 0.000 1.509 231 T CB 0.115 69.007 68.868 0.040 0.000 1.049 231 T HN 0.743 nan 8.240 nan 0.000 0.705 232 T N 0.000 114.579 114.554 0.042 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 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658