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 2dty_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1 K CB 0.000 32.531 32.500 0.051 0.000 1.064 2 T N 1.686 116.267 114.554 0.045 0.000 2.890 2 T HA 0.639 4.989 4.350 0.000 0.000 0.295 2 T C -0.882 173.845 174.700 0.045 0.000 0.993 2 T CA -0.394 61.729 62.100 0.038 0.000 0.979 2 T CB 0.210 69.087 68.868 0.014 0.000 0.967 2 T HN 0.647 nan 8.240 nan 0.000 0.441 3 I N 3.282 123.892 120.570 0.067 0.000 2.693 3 I HA 0.822 4.993 4.170 0.000 0.000 0.303 3 I C -0.735 175.412 176.117 0.049 0.000 1.025 3 I CA -0.269 61.086 61.300 0.091 0.000 1.086 3 I CB 1.499 39.594 38.000 0.158 0.000 1.268 3 I HN 0.757 nan 8.210 nan 0.000 0.440 4 S N 5.809 121.526 115.700 0.028 0.000 2.578 4 S HA 0.581 5.052 4.470 0.000 0.000 0.285 4 S C -1.163 173.377 174.600 -0.101 0.000 1.126 4 S CA -0.812 57.311 58.200 -0.128 0.000 0.878 4 S CB 1.049 64.152 63.200 -0.162 0.000 1.091 4 S HN 0.667 nan 8.310 nan 0.000 0.450 5 F N 0.253 120.035 119.950 -0.279 0.000 2.629 5 F HA 0.919 5.446 4.527 0.000 0.000 0.316 5 F C -0.712 174.809 175.800 -0.466 0.000 1.081 5 F CA -0.919 56.828 58.000 -0.423 0.000 0.954 5 F CB 1.293 39.913 39.000 -0.632 0.000 1.337 5 F HN 0.775 nan 8.300 nan 0.000 0.474 6 N N 0.014 118.511 118.700 -0.337 0.000 2.264 6 N HA 0.645 5.385 4.740 0.000 0.000 0.288 6 N C -2.340 172.872 175.510 -0.496 0.000 1.094 6 N CA -0.571 52.289 53.050 -0.316 0.000 0.817 6 N CB 1.750 40.125 38.487 -0.186 0.000 1.604 6 N HN 0.594 nan 8.380 nan 0.000 0.473 7 F N 1.709 121.657 119.950 -0.003 0.000 2.659 7 F HA 0.425 4.952 4.527 0.000 0.000 0.342 7 F C 1.080 176.748 175.800 -0.220 0.000 1.168 7 F CA -0.725 57.183 58.000 -0.153 0.000 1.003 7 F CB 1.424 40.275 39.000 -0.248 0.000 1.267 7 F HN 0.577 nan 8.300 nan 0.000 0.463 8 N N 1.432 120.113 118.700 -0.031 0.000 2.457 8 N HA -0.040 4.700 4.740 0.000 0.000 0.180 8 N C 0.268 175.708 175.510 -0.117 0.000 1.050 8 N CA 0.336 53.360 53.050 -0.044 0.000 0.906 8 N CB 0.348 38.826 38.487 -0.015 0.000 0.968 8 N HN 0.570 nan 8.380 nan 0.000 0.445 9 Q N -0.376 119.265 119.800 -0.265 0.000 2.841 9 Q HA 0.244 4.584 4.340 0.000 0.000 0.309 9 Q C -1.878 173.742 176.000 -0.634 0.000 0.868 9 Q CA -0.608 54.994 55.803 -0.336 0.000 0.760 9 Q CB 0.727 29.408 28.738 -0.094 0.000 1.454 9 Q HN -0.088 nan 8.270 nan 0.000 0.449 10 F N 0.540 120.407 119.950 -0.138 0.000 2.551 10 F HA 0.626 5.153 4.527 0.000 0.000 0.316 10 F C 0.026 175.712 175.800 -0.190 0.000 1.089 10 F CA -0.543 57.322 58.000 -0.226 0.000 0.915 10 F CB 1.702 40.618 39.000 -0.140 0.000 1.186 10 F HN 0.383 nan 8.300 nan 0.000 0.456 11 H N 0.344 119.550 119.070 0.226 0.000 2.670 11 H HA 0.371 4.928 4.556 0.000 0.000 0.361 11 H C -0.758 174.633 175.328 0.106 0.000 1.169 11 H CA -1.122 55.010 56.048 0.140 0.000 1.198 11 H CB 1.374 31.206 29.762 0.115 0.000 1.700 11 H HN 0.450 nan 8.280 nan 0.000 0.542 12 Q N 0.790 120.718 119.800 0.212 0.000 2.315 12 Q HA 0.046 4.386 4.340 0.000 0.000 0.289 12 Q C -0.224 175.842 176.000 0.110 0.000 1.044 12 Q CA 0.413 56.286 55.803 0.117 0.000 0.920 12 Q CB -0.067 28.718 28.738 0.080 0.000 1.214 12 Q HN 0.603 nan 8.270 nan 0.000 0.392 13 N N 0.734 119.476 118.700 0.071 0.000 2.708 13 N HA -0.212 4.528 4.740 0.000 0.000 0.255 13 N C -1.377 174.183 175.510 0.084 0.000 1.046 13 N CA 0.566 53.650 53.050 0.057 0.000 0.715 13 N CB -0.750 37.765 38.487 0.047 0.000 0.895 13 N HN 0.511 nan 8.380 nan 0.000 0.545 14 E N 1.249 121.502 120.200 0.088 0.000 2.217 14 E HA 0.084 4.434 4.350 0.000 0.000 0.279 14 E C 1.090 177.735 176.600 0.075 0.000 1.068 14 E CA -0.264 56.208 56.400 0.121 0.000 0.882 14 E CB 0.540 30.306 29.700 0.110 0.000 1.039 14 E HN 0.485 nan 8.360 nan 0.000 0.418 15 E N 3.279 123.527 120.200 0.079 0.000 2.409 15 E HA -0.194 4.156 4.350 0.000 0.000 0.198 15 E C 0.672 177.263 176.600 -0.015 0.000 1.024 15 E CA 0.583 56.999 56.400 0.026 0.000 0.861 15 E CB 0.084 29.798 29.700 0.024 0.000 0.788 15 E HN 0.452 nan 8.360 nan 0.000 0.521 16 Q N 0.361 120.184 119.800 0.038 0.000 2.360 16 Q HA 0.283 4.623 4.340 0.000 0.000 0.202 16 Q C 0.244 176.167 176.000 -0.129 0.000 0.915 16 Q CA 0.316 56.079 55.803 -0.065 0.000 0.943 16 Q CB 0.570 29.408 28.738 0.166 0.000 1.064 16 Q HN 0.358 nan 8.270 nan 0.000 0.511 17 L N 0.436 121.629 121.223 -0.050 0.000 2.319 17 L HA 0.472 4.812 4.340 0.000 0.000 0.267 17 L C 0.054 176.882 176.870 -0.070 0.000 1.011 17 L CA -0.841 53.968 54.840 -0.051 0.000 0.818 17 L CB 1.489 43.518 42.059 -0.050 0.000 1.316 17 L HN -0.359 nan 8.230 nan 0.000 0.432 18 K N 2.942 123.307 120.400 -0.058 0.000 2.521 18 K HA 0.450 4.770 4.320 0.000 0.000 0.248 18 K C -1.289 175.287 176.600 -0.039 0.000 0.978 18 K CA -0.730 55.523 56.287 -0.056 0.000 0.947 18 K CB 1.622 34.082 32.500 -0.066 0.000 1.165 18 K HN 0.229 nan 8.250 nan 0.000 0.445 19 L N 2.475 123.672 121.223 -0.043 0.000 2.326 19 L HA 0.358 4.698 4.340 0.000 0.000 0.278 19 L C 0.299 177.151 176.870 -0.030 0.000 1.092 19 L CA 0.095 54.909 54.840 -0.042 0.000 0.810 19 L CB 0.936 42.964 42.059 -0.053 0.000 1.153 19 L HN 0.414 nan 8.230 nan 0.000 0.439 20 Q N 3.437 123.223 119.800 -0.023 0.000 2.372 20 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 20 Q C -0.380 175.608 176.000 -0.020 0.000 1.078 20 Q CA -0.959 54.833 55.803 -0.019 0.000 0.806 20 Q CB 2.715 31.448 28.738 -0.009 0.000 1.332 20 Q HN 0.422 nan 8.270 nan 0.000 0.435 21 R N 0.653 121.141 120.500 -0.020 0.000 3.910 21 R HA -0.208 4.132 4.340 0.000 0.000 0.415 21 R C 0.239 176.527 176.300 -0.019 0.000 0.241 21 R CA 1.564 57.651 56.100 -0.021 0.000 1.327 21 R CB -1.517 28.768 30.300 -0.024 0.000 1.012 21 R HN 0.852 nan 8.270 nan 0.000 0.557 22 D N 1.601 121.991 120.400 -0.017 0.000 2.378 22 D HA 0.146 4.786 4.640 0.000 0.000 0.222 22 D C 0.530 176.822 176.300 -0.013 0.000 0.980 22 D CA 1.112 55.106 54.000 -0.009 0.000 0.907 22 D CB -0.277 40.523 40.800 0.000 0.000 0.899 22 D HN 0.565 nan 8.370 nan 0.000 0.527 23 A N 1.444 124.249 122.820 -0.024 0.000 2.511 23 A HA 0.355 4.675 4.320 0.000 0.000 0.242 23 A C 0.705 178.261 177.584 -0.048 0.000 1.069 23 A CA 0.072 52.084 52.037 -0.042 0.000 0.763 23 A CB 0.075 19.043 19.000 -0.053 0.000 1.001 23 A HN 0.286 nan 8.150 nan 0.000 0.498 24 R N 1.280 121.744 120.500 -0.060 0.000 2.690 24 R HA 0.614 4.954 4.340 0.000 0.000 0.269 24 R C -1.866 174.394 176.300 -0.068 0.000 1.037 24 R CA -0.908 55.160 56.100 -0.052 0.000 0.877 24 R CB 0.914 31.200 30.300 -0.022 0.000 1.255 24 R HN 0.424 nan 8.270 nan 0.000 0.467 25 I N 2.548 123.090 120.570 -0.047 0.000 2.321 25 I HA 0.200 4.370 4.170 0.000 0.000 0.291 25 I C 0.676 176.808 176.117 0.024 0.000 0.998 25 I CA -0.745 60.540 61.300 -0.026 0.000 1.227 25 I CB 1.861 39.861 38.000 -0.000 0.000 1.368 25 I HN 0.827 nan 8.210 nan 0.000 0.466 26 S N 3.424 119.145 115.700 0.035 0.000 2.589 26 S HA 0.061 4.531 4.470 0.000 0.000 0.265 26 S C 1.339 175.982 174.600 0.071 0.000 1.342 26 S CA -0.135 58.093 58.200 0.047 0.000 1.005 26 S CB 1.304 64.531 63.200 0.046 0.000 0.909 26 S HN 0.763 nan 8.310 nan 0.000 0.555 27 S N 1.006 116.742 115.700 0.061 0.000 2.399 27 S HA -0.185 4.286 4.470 0.000 0.000 0.231 27 S C 1.182 175.831 174.600 0.083 0.000 1.022 27 S CA 0.931 59.171 58.200 0.067 0.000 0.983 27 S CB -0.956 62.273 63.200 0.048 0.000 0.803 27 S HN 0.931 nan 8.310 nan 0.000 0.480 28 N N 0.908 119.655 118.700 0.079 0.000 2.389 28 N HA 0.270 5.010 4.740 0.000 0.000 0.237 28 N C 0.624 176.201 175.510 0.112 0.000 1.148 28 N CA 0.719 53.820 53.050 0.085 0.000 0.854 28 N CB -0.348 38.177 38.487 0.064 0.000 1.115 28 N HN 0.661 nan 8.380 nan 0.000 0.492 29 S N -1.835 113.952 115.700 0.145 0.000 3.171 29 S HA -0.168 4.302 4.470 0.000 0.000 0.279 29 S C 0.105 174.840 174.600 0.225 0.000 1.294 29 S CA 0.886 59.196 58.200 0.184 0.000 1.077 29 S CB -2.479 nan 63.200 nan 0.000 1.298 29 S HN 1.057 nan 8.310 nan 0.000 0.666 30 V N -0.125 119.893 119.914 0.174 0.000 2.612 30 V HA 0.902 5.022 4.120 0.000 0.000 0.301 30 V C 0.182 176.320 176.094 0.073 0.000 1.046 30 V CA -0.814 61.596 62.300 0.183 0.000 0.946 30 V CB 1.715 33.604 31.823 0.110 0.000 1.003 30 V HN 1.244 nan 8.190 nan 0.000 0.459 31 L N 4.918 126.112 121.223 -0.049 0.000 2.282 31 L HA 0.523 4.863 4.340 0.000 0.000 0.287 31 L C 0.157 176.916 176.870 -0.186 0.000 1.075 31 L CA 0.311 54.953 54.840 -0.330 0.000 0.839 31 L CB 0.068 41.592 42.059 -0.891 0.000 1.219 31 L HN 0.834 nan 8.230 nan 0.000 0.434 32 E N 5.668 125.802 120.200 -0.110 0.000 2.044 32 E HA 0.131 4.482 4.350 0.000 0.000 0.282 32 E C 0.777 177.345 176.600 -0.053 0.000 1.031 32 E CA -0.193 56.176 56.400 -0.052 0.000 0.824 32 E CB 1.090 30.781 29.700 -0.015 0.000 1.076 32 E HN 0.730 nan 8.360 nan 0.000 0.395 33 L N 1.864 123.063 121.223 -0.041 0.000 2.056 33 L HA -0.080 4.260 4.340 0.000 0.000 0.207 33 L C 1.450 178.331 176.870 0.019 0.000 1.078 33 L CA 1.082 55.904 54.840 -0.030 0.000 0.749 33 L CB -0.424 41.615 42.059 -0.033 0.000 0.901 33 L HN 0.495 nan 8.230 nan 0.000 0.433 34 T N -2.821 111.786 114.554 0.089 0.000 2.918 34 T HA 0.274 4.624 4.350 0.000 0.000 0.286 34 T C -0.256 174.491 174.700 0.079 0.000 1.026 34 T CA -0.929 61.237 62.100 0.109 0.000 1.031 34 T CB 2.198 71.211 68.868 0.241 0.000 1.046 34 T HN -0.060 nan 8.240 nan 0.000 0.479 35 K N 0.782 121.223 120.400 0.069 0.000 2.484 35 K HA 0.308 4.628 4.320 0.000 0.000 0.280 35 K C -0.914 175.727 176.600 0.069 0.000 1.013 35 K CA -0.288 56.035 56.287 0.060 0.000 1.029 35 K CB 0.152 32.689 32.500 0.061 0.000 0.902 35 K HN 0.542 nan 8.250 nan 0.000 0.481 36 V N 6.007 125.952 119.914 0.052 0.000 2.567 36 V HA 0.382 4.502 4.120 0.000 0.000 0.298 36 V C -1.262 174.859 176.094 0.044 0.000 1.047 36 V CA -0.674 61.655 62.300 0.048 0.000 0.880 36 V CB 1.692 33.531 31.823 0.027 0.000 1.009 36 V HN 0.539 nan 8.190 nan 0.000 0.429 37 V N 3.349 123.296 119.914 0.054 0.000 2.384 37 V HA 0.635 4.755 4.120 0.000 0.000 0.287 37 V C 0.219 176.338 176.094 0.042 0.000 1.020 37 V CA 0.089 62.417 62.300 0.047 0.000 0.850 37 V CB 0.767 32.622 31.823 0.053 0.000 0.987 37 V HN 1.079 nan 8.190 nan 0.000 0.436 38 N N 3.660 122.379 118.700 0.032 0.000 2.740 38 N HA -0.179 4.561 4.740 0.000 0.000 0.248 38 N C 1.033 176.559 175.510 0.026 0.000 1.062 38 N CA 0.520 53.587 53.050 0.028 0.000 0.704 38 N CB -1.212 37.293 38.487 0.030 0.000 0.968 38 N HN 1.948 nan 8.380 nan 0.000 0.547 39 G N -1.830 106.983 108.800 0.021 0.000 2.155 39 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 39 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 39 G C -0.023 174.879 174.900 0.004 0.000 0.983 39 G CA 0.442 45.547 45.100 0.009 0.000 0.676 39 G HN 0.466 nan 8.290 nan 0.000 0.528 40 V N 1.879 121.811 119.914 0.030 0.000 2.487 40 V HA 0.556 4.676 4.120 0.000 0.000 0.298 40 V C -1.869 174.269 176.094 0.073 0.000 1.028 40 V CA -1.783 60.548 62.300 0.052 0.000 0.860 40 V CB 2.380 34.276 31.823 0.121 0.000 0.991 40 V HN 0.163 nan 8.190 nan 0.000 0.427 41 P HA 0.228 nan 4.420 nan 0.000 0.276 41 P C -0.265 177.144 177.300 0.181 0.000 1.230 41 P CA 0.120 63.272 63.100 0.087 0.000 0.776 41 P CB 0.937 32.650 31.700 0.021 0.000 0.888 42 T N 3.518 118.180 114.554 0.180 0.000 2.927 42 T HA 0.422 4.772 4.350 0.000 0.000 0.281 42 T C 0.174 175.071 174.700 0.328 0.000 0.998 42 T CA -0.296 61.955 62.100 0.252 0.000 1.019 42 T CB 0.535 69.539 68.868 0.227 0.000 1.061 42 T HN 0.477 nan 8.240 nan 0.000 0.518 43 W N 1.256 122.582 121.300 0.042 0.000 2.181 43 W HA 0.427 5.087 4.660 0.000 0.000 0.415 43 W C 0.320 176.846 176.519 0.012 0.000 1.689 43 W CA -1.571 55.788 57.345 0.023 0.000 1.859 43 W CB -1.211 28.246 29.460 -0.006 0.000 1.425 43 W HN 0.723 nan 8.180 nan 0.000 0.713 44 N N 0.031 118.528 118.700 -0.337 0.000 2.721 44 N HA -0.246 4.494 4.740 0.000 0.000 0.249 44 N C -1.239 174.143 175.510 -0.214 0.000 1.072 44 N CA 1.268 54.019 53.050 -0.499 0.000 0.710 44 N CB -1.230 36.670 38.487 -0.978 0.000 0.993 44 N HN 0.678 nan 8.380 nan 0.000 0.547 45 S N -0.643 115.011 115.700 -0.076 0.000 2.503 45 S HA 0.807 5.277 4.470 0.000 0.000 0.301 45 S C -0.756 173.833 174.600 -0.019 0.000 1.087 45 S CA -0.022 58.165 58.200 -0.021 0.000 1.042 45 S CB 1.512 64.740 63.200 0.047 0.000 1.043 45 S HN 0.248 nan 8.310 nan 0.000 0.489 46 T N 2.643 117.181 114.554 -0.025 0.000 3.032 46 T HA 0.711 5.061 4.350 0.000 0.000 0.312 46 T C -0.408 174.276 174.700 -0.026 0.000 1.078 46 T CA -0.643 61.438 62.100 -0.031 0.000 1.028 46 T CB 1.513 70.355 68.868 -0.044 0.000 1.091 46 T HN 0.887 nan 8.240 nan 0.000 0.457 47 G N 2.021 110.803 108.800 -0.029 0.000 2.718 47 G HA2 0.779 4.739 3.960 0.000 0.000 0.295 47 G HA3 0.779 4.739 3.960 0.000 0.000 0.295 47 G C -1.658 173.225 174.900 -0.028 0.000 1.421 47 G CA -0.884 44.200 45.100 -0.026 0.000 0.902 47 G HN 0.632 nan 8.290 nan 0.000 0.501 48 R N -0.763 119.729 120.500 -0.012 0.000 2.836 48 R HA 0.829 5.169 4.340 0.000 0.000 0.269 48 R C -1.037 175.278 176.300 0.024 0.000 1.010 48 R CA -0.856 55.260 56.100 0.027 0.000 0.930 48 R CB 2.641 32.976 30.300 0.058 0.000 1.218 48 R HN 0.874 nan 8.270 nan 0.000 0.473 49 A N 2.228 125.085 122.820 0.063 0.000 2.402 49 A HA 0.582 4.902 4.320 0.000 0.000 0.291 49 A C -1.483 176.135 177.584 0.057 0.000 1.051 49 A CA -0.665 51.390 52.037 0.030 0.000 0.716 49 A CB 1.031 20.019 19.000 -0.021 0.000 1.223 49 A HN 0.320 nan 8.150 nan 0.000 0.425 50 L N 1.479 122.723 121.223 0.036 0.000 2.333 50 L HA 0.442 4.782 4.340 0.000 0.000 0.269 50 L C -0.321 176.606 176.870 0.094 0.000 1.010 50 L CA -0.692 54.157 54.840 0.015 0.000 0.818 50 L CB 1.105 43.126 42.059 -0.064 0.000 1.306 50 L HN 0.799 nan 8.230 nan 0.000 0.430 51 Y N 1.232 121.533 120.300 0.002 0.000 2.465 51 Y HA 0.249 4.799 4.550 0.000 0.000 0.331 51 Y C 1.341 177.150 175.900 -0.152 0.000 1.102 51 Y CA 0.243 58.261 58.100 -0.137 0.000 1.358 51 Y CB 1.361 39.579 38.460 -0.404 0.000 1.213 51 Y HN 0.794 nan 8.280 nan 0.000 0.525 52 A N 5.718 128.157 122.820 -0.635 0.000 1.927 52 A HA -0.197 4.123 4.320 0.000 0.000 0.220 52 A C 0.920 178.252 177.584 -0.420 0.000 1.185 52 A CA 1.554 53.309 52.037 -0.471 0.000 0.639 52 A CB -0.518 18.222 19.000 -0.433 0.000 0.820 52 A HN 0.739 nan 8.150 nan 0.000 0.451 53 K N 0.371 120.406 120.400 -0.610 0.000 2.130 53 K HA 0.420 4.741 4.320 0.000 0.000 0.268 53 K C -2.718 173.858 176.600 -0.039 0.000 0.983 53 K CA -2.186 53.958 56.287 -0.239 0.000 0.893 53 K CB 1.040 33.457 32.500 -0.138 0.000 1.066 53 K HN 0.184 nan 8.250 nan 0.000 0.450 54 P HA 0.063 nan 4.420 nan 0.000 0.277 54 P C -0.771 176.554 177.300 0.042 0.000 1.240 54 P CA -0.514 62.581 63.100 -0.009 0.000 0.798 54 P CB 1.134 32.812 31.700 -0.037 0.000 0.979 55 V N -0.285 119.647 119.914 0.030 0.000 2.769 55 V HA 0.465 4.585 4.120 0.000 0.000 0.312 55 V C -0.414 175.715 176.094 0.057 0.000 1.061 55 V CA -1.015 61.327 62.300 0.069 0.000 0.931 55 V CB 1.707 33.579 31.823 0.081 0.000 1.010 55 V HN 0.536 nan 8.190 nan 0.000 0.433 56 Q N 2.119 121.964 119.800 0.076 0.000 2.377 56 Q HA 0.427 4.767 4.340 0.000 0.000 0.249 56 Q C 0.595 176.674 176.000 0.132 0.000 1.005 56 Q CA -0.325 55.512 55.803 0.057 0.000 0.912 56 Q CB 1.713 30.466 28.738 0.026 0.000 1.223 56 Q HN 1.005 nan 8.270 nan 0.000 0.459 57 V N 2.939 122.958 119.914 0.175 0.000 2.951 57 V HA 0.182 4.302 4.120 0.000 0.000 0.255 57 V C 0.359 176.709 176.094 0.426 0.000 1.088 57 V CA 0.196 62.679 62.300 0.306 0.000 1.109 57 V CB -0.853 31.167 31.823 0.328 0.000 0.724 57 V HN 0.709 nan 8.190 nan 0.000 0.471 58 W N -0.379 120.981 121.300 0.101 0.000 3.146 58 W HA 0.669 5.330 4.660 0.000 0.000 0.319 58 W C -2.454 174.106 176.519 0.068 0.000 1.258 58 W CA -1.311 56.089 57.345 0.091 0.000 1.189 58 W CB 1.389 30.904 29.460 0.092 0.000 1.412 58 W HN 0.062 nan 8.180 nan 0.000 0.567 59 D N 0.933 121.436 120.400 0.171 0.000 2.425 59 D HA 0.330 4.970 4.640 0.000 0.000 0.240 59 D C 1.169 177.501 176.300 0.053 0.000 1.080 59 D CA -0.169 53.812 54.000 -0.032 0.000 0.836 59 D CB 2.140 42.962 40.800 0.037 0.000 1.125 59 D HN 0.366 nan 8.370 nan 0.000 0.525 60 S N 1.707 117.290 115.700 -0.196 0.000 2.423 60 S HA -0.156 4.314 4.470 0.000 0.000 0.231 60 S C 1.640 176.289 174.600 0.082 0.000 1.014 60 S CA 1.036 59.242 58.200 0.009 0.000 0.965 60 S CB -0.316 62.796 63.200 -0.147 0.000 0.785 60 S HN 0.496 nan 8.310 nan 0.000 0.495 61 T N 2.487 117.057 114.554 0.028 0.000 2.737 61 T HA -0.074 4.276 4.350 0.000 0.000 0.265 61 T C 2.181 176.920 174.700 0.066 0.000 1.038 61 T CA 2.067 64.190 62.100 0.038 0.000 1.144 61 T CB -0.755 68.122 68.868 0.015 0.000 0.866 61 T HN 0.860 nan 8.240 nan 0.000 0.434 62 T N -1.805 112.798 114.554 0.083 0.000 3.044 62 T HA 0.408 4.758 4.350 0.000 0.000 0.250 62 T C 1.835 176.610 174.700 0.124 0.000 1.081 62 T CA 0.937 63.090 62.100 0.089 0.000 1.040 62 T CB 0.091 69.006 68.868 0.078 0.000 0.962 62 T HN 0.516 nan 8.240 nan 0.000 0.506 63 G N 1.639 110.555 108.800 0.193 0.000 2.184 63 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 63 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 63 G C -0.046 174.990 174.900 0.227 0.000 0.975 63 G CA 0.099 45.345 45.100 0.243 0.000 0.642 63 G HN 0.696 nan 8.290 nan 0.000 0.536 64 N N -0.326 118.497 118.700 0.205 0.000 2.518 64 N HA 0.422 5.162 4.740 0.000 0.000 0.266 64 N C -0.057 175.607 175.510 0.257 0.000 1.196 64 N CA -0.035 53.123 53.050 0.179 0.000 0.947 64 N CB 1.349 39.918 38.487 0.136 0.000 1.098 64 N HN 0.100 nan 8.380 nan 0.000 0.450 65 V N 1.170 121.211 119.914 0.213 0.000 2.667 65 V HA 0.561 4.681 4.120 0.000 0.000 0.308 65 V C 0.186 176.435 176.094 0.257 0.000 1.048 65 V CA -0.870 61.594 62.300 0.274 0.000 0.928 65 V CB 1.604 33.555 31.823 0.214 0.000 1.004 65 V HN 0.758 nan 8.190 nan 0.000 0.444 66 A N 2.732 125.742 122.820 0.318 0.000 2.322 66 A HA 0.701 5.021 4.320 0.000 0.000 0.269 66 A C 0.249 178.045 177.584 0.354 0.000 1.094 66 A CA -0.159 52.057 52.037 0.297 0.000 0.807 66 A CB 0.544 19.733 19.000 0.315 0.000 1.047 66 A HN 0.740 nan 8.150 nan 0.000 0.487 67 S N -0.058 115.788 115.700 0.243 0.000 2.549 67 S HA 0.799 5.269 4.470 0.000 0.000 0.297 67 S C -0.829 173.895 174.600 0.207 0.000 1.115 67 S CA -0.283 58.013 58.200 0.160 0.000 1.059 67 S CB 0.784 63.992 63.200 0.012 0.000 1.046 67 S HN 0.862 nan 8.310 nan 0.000 0.506 68 F N 0.107 120.116 119.950 0.097 0.000 2.662 68 F HA 0.796 5.323 4.527 0.000 0.000 0.312 68 F C -0.951 174.763 175.800 -0.144 0.000 1.113 68 F CA -1.013 56.924 58.000 -0.104 0.000 0.951 68 F CB 1.295 40.208 39.000 -0.146 0.000 1.344 68 F HN 0.511 nan 8.300 nan 0.000 0.462 69 E N 0.865 121.059 120.200 -0.010 0.000 2.275 69 E HA 0.528 4.879 4.350 0.000 0.000 0.270 69 E C -1.883 174.651 176.600 -0.110 0.000 0.882 69 E CA -0.655 55.703 56.400 -0.070 0.000 0.758 69 E CB 2.334 31.951 29.700 -0.137 0.000 1.195 69 E HN 0.919 nan 8.360 nan 0.000 0.419 70 T N 3.323 117.891 114.554 0.023 0.000 2.952 70 T HA 0.585 4.935 4.350 0.000 0.000 0.305 70 T C -1.400 173.380 174.700 0.132 0.000 1.064 70 T CA -0.570 61.593 62.100 0.106 0.000 1.008 70 T CB 0.869 69.890 68.868 0.254 0.000 1.078 70 T HN 0.465 nan 8.240 nan 0.000 0.459 71 R N 2.737 123.384 120.500 0.245 0.000 2.686 71 R HA 0.799 5.139 4.340 0.000 0.000 0.283 71 R C -1.277 175.298 176.300 0.458 0.000 0.978 71 R CA -0.774 55.420 56.100 0.157 0.000 0.897 71 R CB 1.765 32.093 30.300 0.047 0.000 1.192 71 R HN 0.647 nan 8.270 nan 0.000 0.457 72 F N -2.053 118.036 119.950 0.232 0.000 2.713 72 F HA 0.667 5.194 4.527 0.000 0.000 0.311 72 F C -1.218 174.644 175.800 0.103 0.000 1.141 72 F CA -1.006 57.157 58.000 0.272 0.000 0.939 72 F CB 1.772 40.997 39.000 0.376 0.000 1.325 72 F HN 0.216 nan 8.300 nan 0.000 0.453 73 S N 1.525 117.426 115.700 0.334 0.000 2.502 73 S HA 0.804 5.274 4.470 0.000 0.000 0.304 73 S C -1.265 173.462 174.600 0.212 0.000 1.097 73 S CA -0.606 57.650 58.200 0.093 0.000 1.045 73 S CB 1.405 64.626 63.200 0.037 0.000 1.019 73 S HN 0.732 nan 8.310 nan 0.000 0.481 74 F N -0.109 119.870 119.950 0.047 0.000 2.650 74 F HA 0.918 5.445 4.527 0.000 0.000 0.320 74 F C -0.453 175.360 175.800 0.021 0.000 1.091 74 F CA -1.120 56.893 58.000 0.021 0.000 0.962 74 F CB 1.328 40.329 39.000 0.002 0.000 1.363 74 F HN 0.439 nan 8.300 nan 0.000 0.482 75 S N 1.161 117.114 115.700 0.423 0.000 2.572 75 S HA 0.745 5.216 4.470 0.000 0.000 0.274 75 S C -1.562 173.222 174.600 0.307 0.000 1.150 75 S CA -0.562 57.807 58.200 0.282 0.000 0.944 75 S CB 0.881 64.153 63.200 0.120 0.000 1.071 75 S HN 0.672 nan 8.310 nan 0.000 0.479 76 I N 4.252 124.998 120.570 0.294 0.000 2.411 76 I HA 0.467 4.637 4.170 0.000 0.000 0.284 76 I C 0.054 176.206 176.117 0.058 0.000 1.012 76 I CA -0.545 60.843 61.300 0.146 0.000 1.119 76 I CB 1.585 39.727 38.000 0.237 0.000 1.261 76 I HN 0.448 nan 8.210 nan 0.000 0.448 77 R N 5.607 126.089 120.500 -0.030 0.000 2.294 77 R HA 0.417 4.757 4.340 0.000 0.000 0.319 77 R C -0.751 175.488 176.300 -0.103 0.000 0.984 77 R CA -0.464 55.602 56.100 -0.057 0.000 0.861 77 R CB 1.076 31.332 30.300 -0.073 0.000 1.104 77 R HN 0.568 nan 8.270 nan 0.000 0.451 78 Q N 5.135 124.879 119.800 -0.093 0.000 2.560 78 Q HA 0.214 4.554 4.340 0.000 0.000 0.238 78 Q C -1.868 174.016 176.000 -0.194 0.000 1.079 78 Q CA -1.820 53.916 55.803 -0.113 0.000 0.866 78 Q CB 1.874 30.593 28.738 -0.031 0.000 1.153 78 Q HN 0.516 nan 8.270 nan 0.000 0.530 79 P HA -0.111 nan 4.420 nan 0.000 0.218 79 P C -0.512 176.444 177.300 -0.573 0.000 1.149 79 P CA 1.060 63.787 63.100 -0.620 0.000 0.817 79 P CB 0.322 31.382 31.700 -1.067 0.000 0.785 80 F N -0.087 119.851 119.950 -0.020 0.000 2.359 80 F HA 0.331 4.858 4.527 0.000 0.000 0.370 80 F C -1.322 174.463 175.800 -0.024 0.000 1.077 80 F CA -3.029 54.952 58.000 -0.031 0.000 1.136 80 F CB 0.465 39.434 39.000 -0.051 0.000 1.387 80 F HN -0.089 nan 8.300 nan 0.000 0.468 81 P HA -0.151 nan 4.420 nan 0.000 0.218 81 P C 0.140 177.483 177.300 0.072 0.000 1.148 81 P CA 1.209 64.353 63.100 0.073 0.000 0.822 81 P CB 0.493 32.222 31.700 0.047 0.000 0.784 82 R N -0.391 120.147 120.500 0.063 0.000 2.514 82 R HA 0.331 4.671 4.340 0.000 0.000 0.301 82 R C -1.939 174.333 176.300 -0.047 0.000 0.962 82 R CA -2.273 53.839 56.100 0.020 0.000 0.882 82 R CB 0.474 30.782 30.300 0.014 0.000 1.143 82 R HN -0.006 nan 8.270 nan 0.000 0.452 83 P HA -0.015 nan 4.420 nan 0.000 0.219 83 P C -0.526 176.790 177.300 0.027 0.000 1.154 83 P CA 1.051 64.094 63.100 -0.094 0.000 0.826 83 P CB 0.277 31.854 31.700 -0.206 0.000 0.795 84 H N -4.994 114.148 119.070 0.120 0.000 3.141 84 H HA 0.294 4.850 4.556 0.000 0.000 0.309 84 H C -3.438 172.011 175.328 0.201 0.000 1.083 84 H CA -2.122 54.022 56.048 0.161 0.000 1.466 84 H CB -0.121 29.772 29.762 0.218 0.000 2.095 84 H HN -0.207 nan 8.280 nan 0.000 0.467 85 P HA 0.490 nan 4.420 nan 0.000 0.272 85 P C -0.707 176.778 177.300 0.307 0.000 1.240 85 P CA 0.145 63.377 63.100 0.221 0.000 0.791 85 P CB 0.791 32.587 31.700 0.159 0.000 0.978 86 A N 0.863 123.828 122.820 0.242 0.000 2.599 86 A HA 0.436 4.757 4.320 0.000 0.000 0.294 86 A C -0.694 177.036 177.584 0.244 0.000 1.055 86 A CA -0.334 51.834 52.037 0.219 0.000 0.683 86 A CB 0.586 19.580 19.000 -0.010 0.000 1.278 86 A HN 0.432 nan 8.150 nan 0.000 0.412 87 D N -0.444 120.097 120.400 0.234 0.000 2.469 87 D HA 0.456 5.096 4.640 0.000 0.000 0.240 87 D C 0.751 177.279 176.300 0.381 0.000 1.087 87 D CA 1.408 55.532 54.000 0.207 0.000 0.876 87 D CB 1.038 41.834 40.800 -0.007 0.000 1.160 87 D HN 1.423 nan 8.370 nan 0.000 0.497 88 G N 0.017 109.021 108.800 0.339 0.000 2.359 88 G HA2 0.307 4.267 3.960 0.000 0.000 0.303 88 G HA3 0.307 4.267 3.960 0.000 0.000 0.303 88 G C -1.964 172.894 174.900 -0.070 0.000 1.293 88 G CA -0.620 44.653 45.100 0.289 0.000 0.964 88 G HN 0.324 nan 8.290 nan 0.000 0.531 89 L N -1.789 119.373 121.223 -0.101 0.000 2.350 89 L HA 1.015 5.355 4.340 0.000 0.000 0.260 89 L C -0.008 176.751 176.870 -0.184 0.000 1.015 89 L CA -1.123 53.599 54.840 -0.196 0.000 0.821 89 L CB 2.047 44.016 42.059 -0.150 0.000 1.370 89 L HN 1.988 nan 8.230 nan 0.000 0.416 90 V N -1.001 118.831 119.914 -0.137 0.000 3.049 90 V HA 0.687 4.807 4.120 0.000 0.000 0.309 90 V C -1.227 174.987 176.094 0.200 0.000 1.148 90 V CA -0.593 61.685 62.300 -0.038 0.000 0.990 90 V CB 1.770 33.397 31.823 -0.326 0.000 1.039 90 V HN 0.991 nan 8.190 nan 0.000 0.430 91 F N 5.827 125.887 119.950 0.184 0.000 2.420 91 F HA 0.928 5.455 4.527 0.000 0.000 0.342 91 F C -0.903 175.002 175.800 0.174 0.000 1.113 91 F CA -1.350 56.664 58.000 0.024 0.000 1.059 91 F CB 1.519 40.601 39.000 0.137 0.000 1.128 91 F HN 0.796 nan 8.300 nan 0.000 0.475 92 F N 5.064 124.326 119.950 -1.147 0.000 2.662 92 F HA 0.792 5.319 4.527 0.000 0.000 0.312 92 F C -2.106 173.280 175.800 -0.689 0.000 1.113 92 F CA -2.156 55.432 58.000 -0.686 0.000 0.951 92 F CB 1.010 39.797 39.000 -0.355 0.000 1.344 92 F HN 0.304 nan 8.300 nan 0.000 0.462 93 I N 2.134 122.489 120.570 -0.358 0.000 2.466 93 I HA 0.819 4.989 4.170 0.000 0.000 0.289 93 I C -0.463 175.649 176.117 -0.009 0.000 1.026 93 I CA -0.879 60.230 61.300 -0.318 0.000 1.078 93 I CB 1.539 39.468 38.000 -0.118 0.000 1.249 93 I HN 1.056 nan 8.210 nan 0.000 0.429 94 A N 6.973 129.740 122.820 -0.089 0.000 2.583 94 A HA 0.887 5.207 4.320 0.000 0.000 0.289 94 A C -2.976 174.583 177.584 -0.041 0.000 1.151 94 A CA -1.617 50.471 52.037 0.085 0.000 0.695 94 A CB 1.567 20.706 19.000 0.232 0.000 1.290 94 A HN 0.365 nan 8.150 nan 0.000 0.419 95 P HA 0.248 nan 4.420 nan 0.000 0.269 95 P C -2.465 174.748 177.300 -0.144 0.000 1.215 95 P CA -0.624 62.430 63.100 -0.077 0.000 0.780 95 P CB -0.016 31.646 31.700 -0.064 0.000 0.898 96 P HA -0.009 nan 4.420 nan 0.000 0.272 96 P C -0.459 176.764 177.300 -0.128 0.000 1.230 96 P CA 0.061 63.090 63.100 -0.118 0.000 0.788 96 P CB 0.208 31.855 31.700 -0.088 0.000 0.949 97 N N -2.060 116.568 118.700 -0.121 0.000 2.758 97 N HA -0.113 4.627 4.740 0.000 0.000 0.248 97 N C -0.143 175.289 175.510 -0.131 0.000 1.076 97 N CA 0.427 53.413 53.050 -0.107 0.000 0.696 97 N CB -1.418 37.019 38.487 -0.083 0.000 0.979 97 N HN 0.663 nan 8.380 nan 0.000 0.550 98 T N -2.658 111.784 114.554 -0.187 0.000 2.902 98 T HA 0.445 4.795 4.350 0.000 0.000 0.280 98 T C 0.050 174.691 174.700 -0.098 0.000 0.992 98 T CA -0.755 61.194 62.100 -0.252 0.000 1.015 98 T CB 2.255 70.717 68.868 -0.677 0.000 1.044 98 T HN -0.045 nan 8.240 nan 0.000 0.520 99 Q N 0.755 120.547 119.800 -0.015 0.000 2.248 99 Q HA 0.382 4.722 4.340 0.000 0.000 0.263 99 Q C -0.148 175.894 176.000 0.070 0.000 1.007 99 Q CA -0.601 55.216 55.803 0.023 0.000 0.877 99 Q CB 1.506 30.255 28.738 0.018 0.000 1.315 99 Q HN 0.800 nan 8.270 nan 0.000 0.454 100 T N 1.311 115.881 114.554 0.028 0.000 2.908 100 T HA 0.211 4.561 4.350 0.000 0.000 0.301 100 T C 0.588 175.287 174.700 -0.002 0.000 1.019 100 T CA 0.350 62.455 62.100 0.008 0.000 1.152 100 T CB 0.314 69.172 68.868 -0.017 0.000 0.966 100 T HN 0.634 nan 8.240 nan 0.000 0.540 101 G N 1.904 110.686 108.800 -0.029 0.000 2.531 101 G HA2 0.413 4.373 3.960 0.000 0.000 0.253 101 G HA3 0.413 4.373 3.960 0.000 0.000 0.253 101 G C -0.113 174.741 174.900 -0.076 0.000 1.439 101 G CA -0.564 44.480 45.100 -0.092 0.000 1.056 101 G HN 0.627 nan 8.290 nan 0.000 0.555 102 E N -0.862 119.284 120.200 -0.090 0.000 2.413 102 E HA 0.406 4.756 4.350 0.000 0.000 0.263 102 E C 0.937 177.575 176.600 0.064 0.000 1.015 102 E CA 0.844 57.242 56.400 -0.004 0.000 0.916 102 E CB 0.683 30.393 29.700 0.017 0.000 0.947 102 E HN 0.525 nan 8.360 nan 0.000 0.440 103 G N 1.822 110.643 108.800 0.036 0.000 2.666 103 G HA2 0.505 4.466 3.960 0.000 0.000 0.207 103 G HA3 0.505 4.466 3.960 0.000 0.000 0.207 103 G C 0.597 175.484 174.900 -0.021 0.000 1.481 103 G CA -0.054 45.043 45.100 -0.004 0.000 1.071 103 G HN 0.899 nan 8.290 nan 0.000 0.572 104 G N -0.755 107.985 108.800 -0.101 0.000 2.596 104 G HA2 0.020 3.980 3.960 0.000 0.000 0.295 104 G HA3 0.020 3.980 3.960 0.000 0.000 0.295 104 G C 1.497 176.204 174.900 -0.322 0.000 1.240 104 G CA 1.016 46.003 45.100 -0.188 0.000 0.985 104 G HN 1.794 nan 8.290 nan 0.000 0.555 105 G N -1.412 107.149 108.800 -0.399 0.000 2.527 105 G HA2 0.064 4.024 3.960 0.000 0.000 0.219 105 G HA3 0.064 4.024 3.960 0.000 0.000 0.219 105 G C 1.235 175.675 174.900 -0.767 0.000 1.117 105 G CA 1.770 46.548 45.100 -0.536 0.000 0.759 105 G HN 0.609 nan 8.290 nan 0.000 0.556 106 Y N -1.189 118.943 120.300 -0.279 0.000 2.466 106 Y HA 0.322 4.872 4.550 0.000 0.000 0.272 106 Y C 1.057 176.874 175.900 -0.139 0.000 1.169 106 Y CA -1.639 56.350 58.100 -0.186 0.000 1.285 106 Y CB -0.270 38.197 38.460 0.011 0.000 1.078 106 Y HN 0.159 nan 8.280 nan 0.000 0.523 107 F N -0.850 119.123 119.950 0.039 0.000 2.993 107 F HA -0.327 4.200 4.527 0.000 0.000 0.323 107 F C 1.731 177.439 175.800 -0.152 0.000 0.708 107 F CA 1.112 59.061 58.000 -0.084 0.000 1.007 107 F CB -1.755 37.172 39.000 -0.123 0.000 1.432 107 F HN 0.169 nan 8.300 nan 0.000 0.336 108 G N 0.155 108.973 108.800 0.030 0.000 2.141 108 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 108 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 108 G C 0.710 175.508 174.900 -0.170 0.000 0.982 108 G CA 0.426 45.488 45.100 -0.063 0.000 0.662 108 G HN 1.049 nan 8.290 nan 0.000 0.527 109 I N -3.946 116.484 120.570 -0.234 0.000 4.187 109 I HA 0.563 4.733 4.170 0.000 0.000 0.326 109 I C 0.693 176.581 176.117 -0.381 0.000 1.302 109 I CA -0.577 60.454 61.300 -0.448 0.000 1.196 109 I CB 0.408 37.847 38.000 -0.935 0.000 1.095 109 I HN 0.055 nan 8.210 nan 0.000 0.411 110 Y N 2.956 123.060 120.300 -0.325 0.000 2.360 110 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 110 Y C -0.638 175.035 175.900 -0.379 0.000 1.039 110 Y CA -1.296 56.609 58.100 -0.324 0.000 1.109 110 Y CB 1.166 39.492 38.460 -0.222 0.000 1.201 110 Y HN 0.109 nan 8.280 nan 0.000 0.458 111 N N 7.527 125.495 118.700 -1.220 0.000 2.623 111 N HA 0.303 5.043 4.740 0.000 0.000 0.256 111 N C -2.438 172.426 175.510 -1.076 0.000 1.045 111 N CA -2.032 50.491 53.050 -0.878 0.000 0.863 111 N CB 1.591 39.767 38.487 -0.518 0.000 1.182 111 N HN 0.357 nan 8.380 nan 0.000 0.523 112 P HA -0.170 nan 4.420 nan 0.000 0.216 112 P C 1.351 178.467 177.300 -0.307 0.000 1.150 112 P CA 0.525 63.315 63.100 -0.517 0.000 0.843 112 P CB 0.303 31.877 31.700 -0.210 0.000 0.787 113 L N -0.754 120.313 121.223 -0.261 0.000 2.191 113 L HA -0.028 4.313 4.340 0.000 0.000 0.212 113 L C 0.475 177.256 176.870 -0.148 0.000 1.103 113 L CA 1.825 56.569 54.840 -0.160 0.000 0.769 113 L CB -0.659 41.324 42.059 -0.126 0.000 0.908 113 L HN -0.003 nan 8.230 nan 0.000 0.438 114 S N -1.964 113.613 115.700 -0.205 0.000 2.548 114 S HA 0.433 4.903 4.470 0.000 0.000 0.168 114 S C -2.780 171.697 174.600 -0.205 0.000 1.068 114 S CA -1.188 56.927 58.200 -0.141 0.000 1.129 114 S CB 0.154 63.314 63.200 -0.067 0.000 1.435 114 S HN -0.039 nan 8.310 nan 0.000 0.410 115 P HA 0.354 nan 4.420 nan 0.000 0.271 115 P C -0.845 176.390 177.300 -0.108 0.000 1.216 115 P CA -0.073 62.830 63.100 -0.328 0.000 0.771 115 P CB -0.073 31.518 31.700 -0.182 0.000 0.864 116 Y N 1.758 122.080 120.300 0.036 0.000 2.524 116 Y HA 0.755 5.305 4.550 0.000 0.000 0.344 116 Y C -2.621 173.378 175.900 0.165 0.000 1.012 116 Y CA -3.828 54.322 58.100 0.083 0.000 1.068 116 Y CB -0.160 38.347 38.460 0.078 0.000 1.249 116 Y HN 0.241 nan 8.280 nan 0.000 0.468 117 P HA 0.348 nan 4.420 nan 0.000 0.272 117 P C -1.124 176.414 177.300 0.396 0.000 1.230 117 P CA 0.191 63.409 63.100 0.197 0.000 0.788 117 P CB 0.991 32.761 31.700 0.116 0.000 0.949 118 F N -1.816 118.257 119.950 0.205 0.000 2.746 118 F HA 0.518 5.045 4.527 0.000 0.000 0.311 118 F C -2.236 173.656 175.800 0.154 0.000 1.135 118 F CA -1.325 56.806 58.000 0.219 0.000 0.954 118 F CB 0.390 39.588 39.000 0.329 0.000 1.276 118 F HN 0.056 nan 8.300 nan 0.000 0.440 119 V N 2.284 122.458 119.914 0.434 0.000 2.487 119 V HA 0.948 5.068 4.120 0.000 0.000 0.298 119 V C -0.299 176.051 176.094 0.427 0.000 1.028 119 V CA -0.148 62.342 62.300 0.317 0.000 0.860 119 V CB 1.050 32.983 31.823 0.182 0.000 0.991 119 V HN 1.332 nan 8.190 nan 0.000 0.427 120 A N 4.199 127.278 122.820 0.433 0.000 2.539 120 A HA 0.911 5.231 4.320 0.000 0.000 0.296 120 A C -1.357 176.383 177.584 0.260 0.000 1.073 120 A CA -0.592 51.644 52.037 0.331 0.000 0.700 120 A CB 2.205 21.362 19.000 0.262 0.000 1.296 120 A HN 0.608 nan 8.150 nan 0.000 0.405 121 V N 2.360 122.430 119.914 0.259 0.000 2.357 121 V HA 0.445 4.565 4.120 0.000 0.000 0.284 121 V C -0.041 176.015 176.094 -0.064 0.000 1.018 121 V CA -0.337 62.049 62.300 0.143 0.000 0.841 121 V CB 1.166 33.159 31.823 0.283 0.000 0.991 121 V HN 1.023 nan 8.190 nan 0.000 0.437 122 E N 4.119 124.167 120.200 -0.253 0.000 2.212 122 E HA 0.669 5.019 4.350 0.000 0.000 0.270 122 E C -1.644 174.581 176.600 -0.625 0.000 0.956 122 E CA -0.749 55.411 56.400 -0.401 0.000 0.825 122 E CB 1.928 31.430 29.700 -0.329 0.000 1.167 122 E HN 0.395 nan 8.360 nan 0.000 0.400 123 F N 1.427 121.353 119.950 -0.040 0.000 2.564 123 F HA 0.231 4.758 4.527 0.000 0.000 0.368 123 F C -0.417 175.430 175.800 0.080 0.000 1.127 123 F CA -0.929 57.154 58.000 0.137 0.000 1.170 123 F CB 1.241 40.256 39.000 0.025 0.000 1.397 123 F HN 0.427 nan 8.300 nan 0.000 0.493 124 D N 1.425 121.883 120.400 0.096 0.000 2.295 124 D HA 0.166 4.806 4.640 0.000 0.000 0.248 124 D C 1.072 177.336 176.300 -0.060 0.000 1.154 124 D CA 0.216 54.240 54.000 0.040 0.000 0.857 124 D CB 1.518 42.192 40.800 -0.211 0.000 1.117 124 D HN 0.568 nan 8.370 nan 0.000 0.468 125 T N 0.691 115.322 114.554 0.129 0.000 3.001 125 T HA 0.160 4.511 4.350 0.000 0.000 0.251 125 T C 0.503 175.282 174.700 0.130 0.000 1.040 125 T CA -0.338 61.822 62.100 0.101 0.000 0.985 125 T CB 0.057 69.048 68.868 0.204 0.000 1.011 125 T HN 0.228 nan 8.240 nan 0.000 0.509 126 F N 2.111 122.061 119.950 -0.001 0.000 2.495 126 F HA 0.632 5.159 4.527 0.000 0.000 0.327 126 F C -0.068 175.664 175.800 -0.112 0.000 1.103 126 F CA -1.816 56.157 58.000 -0.044 0.000 0.949 126 F CB 1.731 40.709 39.000 -0.036 0.000 1.142 126 F HN -0.176 nan 8.300 nan 0.000 0.457 127 R N 4.995 124.836 120.500 -1.098 0.000 2.235 127 R HA 0.302 4.642 4.340 0.000 0.000 0.338 127 R C -0.785 174.941 176.300 -0.957 0.000 1.087 127 R CA -0.246 55.383 56.100 -0.784 0.000 0.948 127 R CB -0.209 29.757 30.300 -0.556 0.000 1.099 127 R HN 0.790 nan 8.270 nan 0.000 0.483 128 N N 0.011 118.296 118.700 -0.691 0.000 2.364 128 N HA 0.026 4.766 4.740 0.000 0.000 0.264 128 N C 1.213 176.256 175.510 -0.779 0.000 1.263 128 N CA 0.078 52.627 53.050 -0.835 0.000 0.959 128 N CB 0.786 38.272 38.487 -1.669 0.000 1.204 128 N HN 0.516 nan 8.380 nan 0.000 0.550 129 T N -2.745 111.392 114.554 -0.696 0.000 2.849 129 T HA -0.171 4.179 4.350 0.000 0.000 0.270 129 T C 1.117 175.713 174.700 -0.172 0.000 1.066 129 T CA 1.246 63.154 62.100 -0.319 0.000 1.130 129 T CB -0.459 68.334 68.868 -0.125 0.000 0.864 129 T HN 0.794 nan 8.240 nan 0.000 0.481 130 W N 0.906 122.185 121.300 -0.036 0.000 3.316 130 W HA 0.571 5.231 4.660 0.000 0.000 0.327 130 W C -0.753 175.752 176.519 -0.023 0.000 1.232 130 W CA -1.440 55.890 57.345 -0.026 0.000 1.805 130 W CB -0.097 29.352 29.460 -0.018 0.000 1.090 130 W HN -0.111 nan 8.180 nan 0.000 0.654 131 D N 2.395 122.706 120.400 -0.148 0.000 2.217 131 D HA 0.336 4.976 4.640 0.000 0.000 0.248 131 D C -2.002 174.254 176.300 -0.072 0.000 1.008 131 D CA -1.493 52.490 54.000 -0.029 0.000 0.914 131 D CB 1.982 42.769 40.800 -0.021 0.000 1.182 131 D HN -0.145 nan 8.370 nan 0.000 0.451 132 P HA 0.134 nan 4.420 nan 0.000 0.301 132 P C -0.479 176.794 177.300 -0.045 0.000 1.309 132 P CA -0.620 62.410 63.100 -0.116 0.000 0.782 132 P CB 0.842 32.429 31.700 -0.189 0.000 1.282 133 Q N 0.671 120.454 119.800 -0.028 0.000 2.326 133 Q HA 0.030 4.370 4.340 0.000 0.000 0.314 133 Q C -0.676 175.394 176.000 0.117 0.000 1.091 133 Q CA 0.403 56.206 55.803 0.001 0.000 0.974 133 Q CB -0.167 28.565 28.738 -0.010 0.000 1.220 133 Q HN 0.311 nan 8.270 nan 0.000 0.398 134 I N 0.648 121.234 120.570 0.025 0.000 2.750 134 I HA 0.641 4.812 4.170 0.000 0.000 0.308 134 I C -2.593 173.432 176.117 -0.152 0.000 1.016 134 I CA -3.018 58.256 61.300 -0.044 0.000 1.098 134 I CB 0.779 38.694 38.000 -0.142 0.000 1.279 134 I HN 0.499 nan 8.210 nan 0.000 0.454 135 P HA 0.391 nan 4.420 nan 0.000 0.276 135 P C -1.306 175.671 177.300 -0.538 0.000 1.252 135 P CA -0.038 62.725 63.100 -0.562 0.000 0.802 135 P CB 0.419 31.547 31.700 -0.954 0.000 1.035 136 H N -1.353 117.558 119.070 -0.265 0.000 3.064 136 H HA 0.480 5.036 4.556 0.000 0.000 0.352 136 H C -1.215 174.318 175.328 0.342 0.000 1.260 136 H CA -0.890 55.191 56.048 0.056 0.000 1.160 136 H CB 0.490 30.282 29.762 0.050 0.000 1.879 136 H HN 0.157 nan 8.280 nan 0.000 0.544 137 I N 1.216 122.110 120.570 0.540 0.000 2.499 137 I HA 0.529 4.699 4.170 0.000 0.000 0.296 137 I C 0.589 176.826 176.117 0.200 0.000 0.992 137 I CA -0.248 61.181 61.300 0.215 0.000 1.297 137 I CB 1.745 39.829 38.000 0.140 0.000 1.410 137 I HN 0.787 nan 8.210 nan 0.000 0.507 138 G N 5.656 114.495 108.800 0.064 0.000 2.733 138 G HA2 0.653 4.613 3.960 0.000 0.000 0.297 138 G HA3 0.653 4.613 3.960 0.000 0.000 0.297 138 G C -1.270 173.674 174.900 0.073 0.000 1.422 138 G CA -0.502 44.673 45.100 0.125 0.000 0.942 138 G HN 0.440 nan 8.290 nan 0.000 0.510 139 I N 2.025 122.655 120.570 0.100 0.000 2.312 139 I HA 0.276 4.446 4.170 0.000 0.000 0.290 139 I C -0.949 175.245 176.117 0.128 0.000 1.008 139 I CA -0.709 60.662 61.300 0.118 0.000 1.226 139 I CB 1.649 39.719 38.000 0.118 0.000 1.371 139 I HN 0.237 nan 8.210 nan 0.000 0.468 140 D N 6.546 127.047 120.400 0.169 0.000 2.256 140 D HA 0.431 5.071 4.640 0.000 0.000 0.246 140 D C -0.604 175.771 176.300 0.125 0.000 1.042 140 D CA -0.260 53.848 54.000 0.180 0.000 0.841 140 D CB 2.889 43.885 40.800 0.326 0.000 1.223 140 D HN 0.035 nan 8.370 nan 0.000 0.470 141 V N 3.611 123.505 119.914 -0.033 0.000 2.380 141 V HA 0.179 4.299 4.120 0.000 0.000 0.286 141 V C 0.231 176.091 176.094 -0.390 0.000 1.015 141 V CA -0.763 61.438 62.300 -0.165 0.000 0.834 141 V CB 0.965 32.741 31.823 -0.077 0.000 1.009 141 V HN 0.530 nan 8.190 nan 0.000 0.428 142 N N 1.703 119.880 118.700 -0.873 0.000 2.857 142 N HA -0.187 4.553 4.740 0.000 0.000 0.242 142 N C 0.190 175.292 175.510 -0.680 0.000 0.983 142 N CA 1.819 54.317 53.050 -0.920 0.000 0.934 142 N CB -0.679 37.584 38.487 -0.373 0.000 1.115 142 N HN 0.846 nan 8.380 nan 0.000 0.593 143 S N -1.653 113.751 115.700 -0.493 0.000 2.570 143 S HA 0.514 4.984 4.470 0.000 0.000 0.270 143 S C 0.082 174.700 174.600 0.030 0.000 1.149 143 S CA -0.172 57.899 58.200 -0.216 0.000 0.837 143 S CB 1.888 64.936 63.200 -0.254 0.000 1.124 143 S HN -0.035 nan 8.310 nan 0.000 0.465 144 V N 3.570 123.443 119.914 -0.068 0.000 3.623 144 V HA 0.437 4.557 4.120 0.000 0.000 0.271 144 V C 0.622 176.676 176.094 -0.066 0.000 1.248 144 V CA 0.353 62.688 62.300 0.059 0.000 1.156 144 V CB -0.704 31.135 31.823 0.027 0.000 0.870 144 V HN 0.677 nan 8.190 nan 0.000 0.453 145 I N 1.481 121.933 120.570 -0.197 0.000 2.276 145 I HA 0.314 4.484 4.170 0.000 0.000 0.290 145 I C 0.527 176.651 176.117 0.013 0.000 1.109 145 I CA -0.176 61.062 61.300 -0.104 0.000 1.229 145 I CB 0.368 38.260 38.000 -0.179 0.000 1.452 145 I HN 0.170 nan 8.210 nan 0.000 0.497 146 S N 4.134 119.893 115.700 0.098 0.000 2.571 146 S HA -0.089 4.381 4.470 0.000 0.000 0.298 146 S C 1.611 176.241 174.600 0.050 0.000 1.280 146 S CA 0.479 58.734 58.200 0.091 0.000 1.052 146 S CB 0.908 64.179 63.200 0.119 0.000 0.799 146 S HN 0.811 nan 8.310 nan 0.000 0.501 147 T N -0.428 114.155 114.554 0.048 0.000 2.937 147 T HA 0.171 4.521 4.350 0.000 0.000 0.260 147 T C 0.391 175.114 174.700 0.038 0.000 1.051 147 T CA 0.542 62.662 62.100 0.033 0.000 1.141 147 T CB 0.002 68.890 68.868 0.034 0.000 0.879 147 T HN 0.372 nan 8.240 nan 0.000 0.459 148 K N 0.161 120.592 120.400 0.052 0.000 2.469 148 K HA 0.708 5.028 4.320 0.000 0.000 0.254 148 K C -1.414 175.220 176.600 0.056 0.000 0.939 148 K CA -0.399 55.919 56.287 0.051 0.000 0.812 148 K CB 2.633 35.171 32.500 0.063 0.000 1.301 148 K HN 0.070 nan 8.250 nan 0.000 0.433 149 T N 0.799 115.378 114.554 0.042 0.000 2.916 149 T HA 0.604 4.954 4.350 0.000 0.000 0.305 149 T C -1.839 172.906 174.700 0.075 0.000 1.119 149 T CA -0.625 61.497 62.100 0.037 0.000 1.008 149 T CB 1.681 70.492 68.868 -0.095 0.000 1.129 149 T HN 0.270 nan 8.240 nan 0.000 0.480 150 V N 4.873 124.874 119.914 0.145 0.000 2.777 150 V HA 0.673 4.793 4.120 0.000 0.000 0.306 150 V C -2.592 173.659 176.094 0.262 0.000 1.112 150 V CA -2.326 60.087 62.300 0.188 0.000 0.917 150 V CB 2.658 34.611 31.823 0.218 0.000 1.018 150 V HN 0.677 nan 8.190 nan 0.000 0.426 151 P HA 0.424 nan 4.420 nan 0.000 0.278 151 P C -1.403 176.022 177.300 0.209 0.000 1.238 151 P CA -0.031 63.176 63.100 0.178 0.000 0.794 151 P CB 1.051 32.820 31.700 0.114 0.000 0.955 152 F N -1.747 118.168 119.950 -0.059 0.000 2.631 152 F HA 0.583 5.110 4.527 0.000 0.000 0.308 152 F C -1.163 174.540 175.800 -0.162 0.000 1.097 152 F CA -0.963 56.765 58.000 -0.452 0.000 0.952 152 F CB 0.829 39.258 39.000 -0.951 0.000 1.307 152 F HN 0.026 nan 8.300 nan 0.000 0.450 153 T N 4.446 119.086 114.554 0.143 0.000 2.744 153 T HA 0.456 4.806 4.350 0.000 0.000 0.291 153 T C -0.523 174.256 174.700 0.131 0.000 0.957 153 T CA -0.335 61.831 62.100 0.109 0.000 1.002 153 T CB 0.929 69.891 68.868 0.156 0.000 0.919 153 T HN 0.746 nan 8.240 nan 0.000 0.468 154 L N 3.421 124.666 121.223 0.038 0.000 2.416 154 L HA 0.321 4.661 4.340 0.000 0.000 0.272 154 L C 0.197 176.834 176.870 -0.387 0.000 1.161 154 L CA -0.135 54.676 54.840 -0.048 0.000 0.845 154 L CB 0.528 42.676 42.059 0.148 0.000 1.119 154 L HN 0.496 nan 8.230 nan 0.000 0.464 155 D N 3.804 123.721 120.400 -0.805 0.000 2.479 155 D HA 0.057 4.697 4.640 0.000 0.000 0.218 155 D C -0.210 175.979 176.300 -0.184 0.000 1.131 155 D CA -0.250 53.452 54.000 -0.498 0.000 0.916 155 D CB -0.224 40.236 40.800 -0.568 0.000 1.022 155 D HN 0.474 nan 8.370 nan 0.000 0.515 156 N N 2.788 121.426 118.700 -0.104 0.000 2.256 156 N HA -0.014 4.726 4.740 0.000 0.000 0.277 156 N C 1.427 176.922 175.510 -0.026 0.000 1.362 156 N CA 1.615 54.642 53.050 -0.039 0.000 0.861 156 N CB 0.235 38.697 38.487 -0.042 0.000 1.136 156 N HN 0.735 nan 8.380 nan 0.000 0.492 157 G N 1.811 110.614 108.800 0.004 0.000 2.245 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 157 G C 0.643 175.553 174.900 0.018 0.000 0.985 157 G CA 0.627 45.731 45.100 0.006 0.000 0.625 157 G HN 0.902 nan 8.290 nan 0.000 0.536 158 G N -0.677 108.131 108.800 0.014 0.000 2.653 158 G HA2 0.545 4.505 3.960 0.000 0.000 0.265 158 G HA3 0.545 4.505 3.960 0.000 0.000 0.265 158 G C 0.146 175.078 174.900 0.053 0.000 1.237 158 G CA -0.397 44.719 45.100 0.027 0.000 0.946 158 G HN 0.619 nan 8.290 nan 0.000 0.522 159 I N 0.417 121.015 120.570 0.046 0.000 2.437 159 I HA 0.509 4.679 4.170 0.000 0.000 0.298 159 I C 0.435 176.510 176.117 -0.070 0.000 0.984 159 I CA -0.587 60.700 61.300 -0.023 0.000 1.214 159 I CB 1.846 39.829 38.000 -0.028 0.000 1.365 159 I HN 0.503 nan 8.210 nan 0.000 0.469 160 A N 6.005 128.592 122.820 -0.389 0.000 2.355 160 A HA 0.651 4.971 4.320 0.000 0.000 0.317 160 A C -0.994 176.172 177.584 -0.696 0.000 1.094 160 A CA -0.772 50.803 52.037 -0.770 0.000 0.764 160 A CB 0.926 18.996 19.000 -1.550 0.000 1.230 160 A HN 0.694 nan 8.150 nan 0.000 0.448 161 N N 0.960 119.317 118.700 -0.571 0.000 2.372 161 N HA 0.550 5.290 4.740 0.000 0.000 0.291 161 N C -1.168 174.055 175.510 -0.479 0.000 1.024 161 N CA -0.230 52.572 53.050 -0.413 0.000 0.873 161 N CB 2.042 40.375 38.487 -0.257 0.000 1.206 161 N HN 0.314 nan 8.380 nan 0.000 0.486 162 V N 1.685 121.277 119.914 -0.538 0.000 2.604 162 V HA 0.504 4.625 4.120 0.000 0.000 0.305 162 V C -0.240 175.586 176.094 -0.448 0.000 1.043 162 V CA -0.787 61.169 62.300 -0.573 0.000 0.888 162 V CB 2.267 33.487 31.823 -1.005 0.000 0.995 162 V HN 0.309 nan 8.190 nan 0.000 0.429 163 V N 5.854 125.610 119.914 -0.263 0.000 2.443 163 V HA 0.540 4.660 4.120 0.000 0.000 0.293 163 V C -0.482 175.527 176.094 -0.142 0.000 1.021 163 V CA -0.319 61.871 62.300 -0.183 0.000 0.848 163 V CB 1.719 33.452 31.823 -0.151 0.000 0.998 163 V HN 0.693 nan 8.190 nan 0.000 0.424 164 I N 4.621 125.129 120.570 -0.102 0.000 2.406 164 I HA 0.559 4.729 4.170 0.000 0.000 0.290 164 I C -0.265 175.789 176.117 -0.106 0.000 0.999 164 I CA -0.516 60.758 61.300 -0.043 0.000 1.124 164 I CB 1.865 39.915 38.000 0.085 0.000 1.289 164 I HN 0.509 nan 8.210 nan 0.000 0.441 165 K N 5.552 125.778 120.400 -0.289 0.000 2.378 165 K HA 0.454 4.775 4.320 0.000 0.000 0.252 165 K C -1.908 174.509 176.600 -0.305 0.000 0.931 165 K CA -0.700 55.351 56.287 -0.394 0.000 0.794 165 K CB 2.133 34.262 32.500 -0.619 0.000 1.181 165 K HN 0.460 nan 8.250 nan 0.000 0.425 166 Y N 2.562 122.489 120.300 -0.621 0.000 2.338 166 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 166 Y C -1.436 174.287 175.900 -0.296 0.000 0.968 166 Y CA -1.068 56.716 58.100 -0.527 0.000 1.123 166 Y CB 1.472 39.300 38.460 -1.054 0.000 1.165 166 Y HN 0.635 nan 8.280 nan 0.000 0.452 167 D N 4.502 124.484 120.400 -0.697 0.000 2.392 167 D HA 0.455 5.095 4.640 0.000 0.000 0.228 167 D C 0.586 176.465 176.300 -0.702 0.000 1.074 167 D CA 0.195 53.896 54.000 -0.500 0.000 0.838 167 D CB 1.678 42.319 40.800 -0.265 0.000 1.067 167 D HN 0.698 nan 8.370 nan 0.000 0.511 168 A N 2.998 125.548 122.820 -0.449 0.000 1.933 168 A HA -0.152 4.168 4.320 0.000 0.000 0.218 168 A C 2.131 179.618 177.584 -0.162 0.000 1.175 168 A CA 1.869 53.759 52.037 -0.246 0.000 0.628 168 A CB -0.700 18.311 19.000 0.019 0.000 0.814 168 A HN 0.632 nan 8.150 nan 0.000 0.444 169 S N -0.268 115.349 115.700 -0.139 0.000 2.382 169 S HA -0.167 4.304 4.470 0.000 0.000 0.228 169 S C 1.797 176.332 174.600 -0.108 0.000 1.027 169 S CA 2.020 60.164 58.200 -0.093 0.000 0.991 169 S CB -1.095 62.059 63.200 -0.076 0.000 0.823 169 S HN 0.827 nan 8.310 nan 0.000 0.469 170 T N -1.925 112.534 114.554 -0.159 0.000 3.022 170 T HA 0.346 4.697 4.350 0.000 0.000 0.250 170 T C 0.540 175.150 174.700 -0.149 0.000 1.060 170 T CA 0.115 62.131 62.100 -0.140 0.000 1.013 170 T CB -0.495 68.284 68.868 -0.149 0.000 0.982 170 T HN 0.473 nan 8.240 nan 0.000 0.508 171 K N 0.688 120.942 120.400 -0.243 0.000 3.281 171 K HA -0.120 4.201 4.320 0.000 0.000 0.295 171 K C -0.510 176.020 176.600 -0.118 0.000 1.233 171 K CA 0.486 56.662 56.287 -0.184 0.000 0.866 171 K CB -2.182 30.322 32.500 0.007 0.000 1.265 171 K HN 0.551 nan 8.250 nan 0.000 0.482 172 I N 1.691 122.120 120.570 -0.235 0.000 2.371 172 I HA 0.138 4.308 4.170 0.000 0.000 0.290 172 I C 0.099 176.242 176.117 0.044 0.000 1.028 172 I CA -0.873 60.376 61.300 -0.085 0.000 1.345 172 I CB 0.757 38.658 38.000 -0.165 0.000 1.407 172 I HN -0.003 nan 8.210 nan 0.000 0.501 173 L N 8.812 130.177 121.223 0.238 0.000 2.277 173 L HA 0.383 4.724 4.340 0.000 0.000 0.284 173 L C -0.512 176.534 176.870 0.293 0.000 1.028 173 L CA -0.005 55.044 54.840 0.348 0.000 0.835 173 L CB 0.230 42.502 42.059 0.355 0.000 1.215 173 L HN 0.584 nan 8.230 nan 0.000 0.425 174 H N 3.070 122.171 119.070 0.053 0.000 2.489 174 H HA 0.751 5.307 4.556 0.000 0.000 0.343 174 H C -0.921 174.440 175.328 0.054 0.000 1.086 174 H CA -1.299 54.775 56.048 0.044 0.000 1.198 174 H CB 1.781 31.547 29.762 0.008 0.000 1.490 174 H HN 0.437 nan 8.280 nan 0.000 0.504 175 V N 3.461 123.448 119.914 0.121 0.000 2.715 175 V HA 0.671 4.791 4.120 0.000 0.000 0.310 175 V C -1.210 174.926 176.094 0.070 0.000 1.054 175 V CA -0.634 61.705 62.300 0.066 0.000 0.928 175 V CB 1.765 33.664 31.823 0.126 0.000 1.007 175 V HN 0.702 nan 8.190 nan 0.000 0.437 176 V N 6.411 126.336 119.914 0.018 0.000 2.588 176 V HA 0.583 4.703 4.120 0.000 0.000 0.304 176 V C -0.746 175.328 176.094 -0.034 0.000 1.042 176 V CA -0.571 61.733 62.300 0.008 0.000 0.877 176 V CB 1.538 33.339 31.823 -0.037 0.000 0.996 176 V HN 0.916 nan 8.190 nan 0.000 0.425 177 L N 6.162 127.377 121.223 -0.014 0.000 2.356 177 L HA 0.840 5.181 4.340 0.000 0.000 0.277 177 L C -0.876 175.869 176.870 -0.209 0.000 0.996 177 L CA -0.080 54.665 54.840 -0.159 0.000 0.822 177 L CB 1.797 43.781 42.059 -0.126 0.000 1.256 177 L HN 0.448 nan 8.230 nan 0.000 0.413 178 V N 5.532 125.202 119.914 -0.405 0.000 2.638 178 V HA 0.461 4.581 4.120 0.000 0.000 0.306 178 V C -1.000 174.810 176.094 -0.473 0.000 1.052 178 V CA -0.336 61.774 62.300 -0.317 0.000 0.885 178 V CB 1.843 33.556 31.823 -0.184 0.000 0.999 178 V HN 0.511 nan 8.190 nan 0.000 0.424 179 F N 6.506 126.441 119.950 -0.025 0.000 2.300 179 F HA 0.405 4.932 4.527 0.000 0.000 0.364 179 F C -1.071 174.709 175.800 -0.033 0.000 1.090 179 F CA -2.390 55.586 58.000 -0.041 0.000 1.200 179 F CB 1.329 40.352 39.000 0.038 0.000 1.493 179 F HN 0.369 nan 8.300 nan 0.000 0.518 180 P HA -0.211 nan 4.420 nan 0.000 0.217 180 P C 1.324 178.658 177.300 0.057 0.000 1.151 180 P CA 1.455 64.577 63.100 0.037 0.000 0.849 180 P CB 0.318 32.016 31.700 -0.002 0.000 0.787 181 S N -0.457 115.289 115.700 0.077 0.000 2.447 181 S HA 0.006 4.477 4.470 0.000 0.000 0.233 181 S C 1.888 176.520 174.600 0.054 0.000 1.006 181 S CA 0.876 59.108 58.200 0.052 0.000 0.957 181 S CB -0.567 62.658 63.200 0.041 0.000 0.773 181 S HN 0.194 nan 8.310 nan 0.000 0.507 182 L N -0.179 121.098 121.223 0.091 0.000 2.638 182 L HA 0.330 4.670 4.340 0.000 0.000 0.232 182 L C 1.657 178.573 176.870 0.077 0.000 1.099 182 L CA 0.310 55.197 54.840 0.080 0.000 0.883 182 L CB -0.275 41.842 42.059 0.097 0.000 1.136 182 L HN 0.404 nan 8.230 nan 0.000 0.492 183 G N 1.356 110.204 108.800 0.079 0.000 2.168 183 G HA2 -0.302 3.659 3.960 0.000 0.000 0.257 183 G HA3 -0.302 3.659 3.960 0.000 0.000 0.257 183 G C 0.399 175.315 174.900 0.027 0.000 0.997 183 G CA 0.584 45.708 45.100 0.040 0.000 0.708 183 G HN 0.409 nan 8.290 nan 0.000 0.520 184 T N -1.100 113.502 114.554 0.079 0.000 2.889 184 T HA 0.725 5.075 4.350 0.000 0.000 0.291 184 T C 0.173 174.804 174.700 -0.114 0.000 0.995 184 T CA -0.650 61.442 62.100 -0.013 0.000 1.092 184 T CB 2.342 71.284 68.868 0.122 0.000 0.954 184 T HN 0.515 nan 8.240 nan 0.000 0.506 185 I N 2.259 122.624 120.570 -0.341 0.000 2.498 185 I HA 0.419 4.589 4.170 0.000 0.000 0.290 185 I C -1.271 174.555 176.117 -0.486 0.000 1.032 185 I CA -1.179 59.951 61.300 -0.284 0.000 1.073 185 I CB 1.759 39.670 38.000 -0.147 0.000 1.251 185 I HN 0.662 nan 8.210 nan 0.000 0.426 186 Y N 3.008 123.327 120.300 0.032 0.000 2.425 186 Y HA 0.596 5.146 4.550 0.000 0.000 0.344 186 Y C 0.243 176.176 175.900 0.055 0.000 0.969 186 Y CA -0.771 57.376 58.100 0.078 0.000 1.052 186 Y CB 2.374 40.910 38.460 0.126 0.000 1.215 186 Y HN 0.390 nan 8.280 nan 0.000 0.451 187 T N 4.513 119.189 114.554 0.203 0.000 2.909 187 T HA 0.776 5.126 4.350 0.000 0.000 0.299 187 T C -1.626 173.166 174.700 0.154 0.000 1.073 187 T CA -0.531 61.657 62.100 0.147 0.000 0.999 187 T CB 0.928 69.853 68.868 0.095 0.000 1.098 187 T HN 0.677 nan 8.240 nan 0.000 0.477 188 I N 2.583 123.239 120.570 0.143 0.000 2.841 188 I HA 0.765 4.935 4.170 0.000 0.000 0.298 188 I C -1.736 174.462 176.117 0.134 0.000 1.304 188 I CA -0.611 60.768 61.300 0.132 0.000 1.019 188 I CB 1.845 39.927 38.000 0.136 0.000 1.282 188 I HN 0.904 nan 8.210 nan 0.000 0.432 189 A N 4.358 127.246 122.820 0.114 0.000 2.594 189 A HA 0.804 5.125 4.320 0.000 0.000 0.295 189 A C -1.941 175.696 177.584 0.089 0.000 1.071 189 A CA -0.371 51.736 52.037 0.118 0.000 0.685 189 A CB 2.002 21.055 19.000 0.088 0.000 1.285 189 A HN 0.692 nan 8.150 nan 0.000 0.405 190 D N -0.454 120.004 120.400 0.098 0.000 2.639 190 D HA 0.518 5.158 4.640 0.000 0.000 0.271 190 D C -1.410 174.945 176.300 0.091 0.000 1.254 190 D CA -0.297 53.751 54.000 0.080 0.000 0.810 190 D CB 1.265 42.115 40.800 0.084 0.000 1.351 190 D HN 0.468 nan 8.370 nan 0.000 0.427 191 I N 1.369 121.982 120.570 0.072 0.000 2.315 191 I HA 0.436 4.606 4.170 0.000 0.000 0.291 191 I C -0.513 175.667 176.117 0.106 0.000 1.006 191 I CA -0.631 60.717 61.300 0.080 0.000 1.265 191 I CB 1.339 39.363 38.000 0.039 0.000 1.387 191 I HN 0.055 nan 8.210 nan 0.000 0.475 192 V N 4.917 124.938 119.914 0.179 0.000 2.577 192 V HA 0.276 4.396 4.120 0.000 0.000 0.303 192 V C -0.616 175.588 176.094 0.183 0.000 1.042 192 V CA -0.688 61.704 62.300 0.153 0.000 0.872 192 V CB 2.120 34.028 31.823 0.142 0.000 0.998 192 V HN 0.584 nan 8.190 nan 0.000 0.423 193 D N 3.825 124.274 120.400 0.081 0.000 2.485 193 D HA 0.365 5.005 4.640 0.000 0.000 0.221 193 D C 1.127 177.414 176.300 -0.021 0.000 1.112 193 D CA -0.135 53.895 54.000 0.051 0.000 0.911 193 D CB 1.242 42.036 40.800 -0.011 0.000 1.019 193 D HN 0.470 nan 8.370 nan 0.000 0.516 194 L N 2.735 123.948 121.223 -0.017 0.000 2.043 194 L HA -0.193 4.147 4.340 0.000 0.000 0.212 194 L C 2.405 179.163 176.870 -0.188 0.000 1.075 194 L CA 1.091 55.887 54.840 -0.073 0.000 0.752 194 L CB -0.256 41.769 42.059 -0.056 0.000 0.891 194 L HN 0.336 nan 8.230 nan 0.000 0.432 195 K N -0.171 119.992 120.400 -0.395 0.000 2.211 195 K HA -0.248 4.072 4.320 0.000 0.000 0.204 195 K C 2.125 178.347 176.600 -0.630 0.000 1.047 195 K CA 1.311 57.007 56.287 -0.986 0.000 0.935 195 K CB 0.121 32.098 32.500 -0.872 0.000 0.728 195 K HN 0.118 nan 8.250 nan 0.000 0.452 196 Q N -0.408 119.213 119.800 -0.298 0.000 2.398 196 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 196 Q C 1.581 177.537 176.000 -0.074 0.000 0.932 196 Q CA 0.812 56.519 55.803 -0.161 0.000 0.916 196 Q CB 0.805 29.479 28.738 -0.107 0.000 1.024 196 Q HN 0.336 nan 8.270 nan 0.000 0.504 197 V N -3.916 115.968 119.914 -0.050 0.000 3.484 197 V HA 0.402 4.522 4.120 0.000 0.000 0.252 197 V C 0.460 176.594 176.094 0.067 0.000 1.282 197 V CA -0.044 62.257 62.300 0.001 0.000 1.104 197 V CB 0.222 32.035 31.823 -0.017 0.000 0.868 197 V HN 0.007 nan 8.190 nan 0.000 0.457 198 L N 1.962 123.253 121.223 0.114 0.000 2.322 198 L HA 0.648 4.988 4.340 0.000 0.000 0.269 198 L C -2.390 174.718 176.870 0.398 0.000 1.012 198 L CA -2.119 52.847 54.840 0.210 0.000 0.815 198 L CB 2.113 44.290 42.059 0.197 0.000 1.295 198 L HN 0.028 nan 8.230 nan 0.000 0.438 199 P HA 0.164 nan 4.420 nan 0.000 0.279 199 P C -0.163 177.219 177.300 0.136 0.000 1.276 199 P CA -0.419 62.834 63.100 0.256 0.000 0.801 199 P CB 1.005 32.763 31.700 0.096 0.000 1.127 200 E N -0.394 119.614 120.200 -0.320 0.000 2.070 200 E HA -0.075 4.275 4.350 0.000 0.000 0.197 200 E C 0.280 176.750 176.600 -0.216 0.000 1.004 200 E CA 1.277 57.289 56.400 -0.647 0.000 0.805 200 E CB -0.140 29.123 29.700 -0.727 0.000 0.744 200 E HN 0.348 nan 8.360 nan 0.000 0.451 201 S N 0.196 115.822 115.700 -0.123 0.000 2.451 201 S HA 0.411 4.881 4.470 0.000 0.000 0.301 201 S C -0.267 174.316 174.600 -0.029 0.000 1.116 201 S CA -0.803 57.362 58.200 -0.057 0.000 1.093 201 S CB 1.790 64.951 63.200 -0.065 0.000 1.017 201 S HN 0.172 nan 8.310 nan 0.000 0.482 202 V N 1.451 121.352 119.914 -0.022 0.000 3.156 202 V HA 0.690 4.810 4.120 0.000 0.000 0.310 202 V C -0.940 175.098 176.094 -0.094 0.000 1.234 202 V CA -1.180 61.091 62.300 -0.048 0.000 1.065 202 V CB 1.736 33.545 31.823 -0.025 0.000 1.088 202 V HN 0.783 nan 8.190 nan 0.000 0.451 203 N N -0.578 118.026 118.700 -0.161 0.000 2.319 203 N HA 0.791 5.531 4.740 0.000 0.000 0.305 203 N C -1.135 174.151 175.510 -0.372 0.000 1.103 203 N CA -0.687 52.235 53.050 -0.213 0.000 0.815 203 N CB 2.454 40.811 38.487 -0.216 0.000 1.288 203 N HN 0.936 nan 8.380 nan 0.000 0.493 204 V N -1.280 118.414 119.914 -0.366 0.000 2.769 204 V HA 1.058 5.178 4.120 0.000 0.000 0.312 204 V C 0.252 176.061 176.094 -0.476 0.000 1.061 204 V CA -0.351 61.625 62.300 -0.540 0.000 0.931 204 V CB 1.094 32.672 31.823 -0.409 0.000 1.010 204 V HN 0.836 nan 8.190 nan 0.000 0.433 205 G N 1.927 110.159 108.800 -0.948 0.000 2.335 205 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 205 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 205 G C -1.931 172.355 174.900 -1.023 0.000 1.261 205 G CA -0.658 43.941 45.100 -0.836 0.000 0.871 205 G HN 0.802 nan 8.290 nan 0.000 0.491 206 F N -0.134 119.693 119.950 -0.205 0.000 2.598 206 F HA 0.876 5.403 4.527 0.000 0.000 0.327 206 F C 0.532 176.370 175.800 0.063 0.000 1.057 206 F CA -0.830 57.121 58.000 -0.081 0.000 0.957 206 F CB 2.628 41.438 39.000 -0.317 0.000 1.278 206 F HN 0.557 nan 8.300 nan 0.000 0.484 207 S N 0.510 116.283 115.700 0.121 0.000 2.535 207 S HA 0.882 5.352 4.470 0.000 0.000 0.272 207 S C -1.464 173.072 174.600 -0.106 0.000 1.149 207 S CA -0.266 57.892 58.200 -0.069 0.000 0.888 207 S CB 1.331 64.318 63.200 -0.355 0.000 1.110 207 S HN 1.106 nan 8.310 nan 0.000 0.463 208 A N 1.998 124.752 122.820 -0.111 0.000 2.593 208 A HA 1.055 5.375 4.320 0.000 0.000 0.290 208 A C -0.975 176.517 177.584 -0.154 0.000 1.126 208 A CA -0.228 51.685 52.037 -0.206 0.000 0.695 208 A CB 1.258 20.024 19.000 -0.390 0.000 1.290 208 A HN 1.891 nan 8.150 nan 0.000 0.414 209 A N -0.333 122.355 122.820 -0.220 0.000 2.604 209 A HA 0.845 5.165 4.320 0.000 0.000 0.295 209 A C -0.255 177.325 177.584 -0.006 0.000 1.067 209 A CA 0.222 52.212 52.037 -0.078 0.000 0.683 209 A CB 0.797 19.775 19.000 -0.038 0.000 1.281 209 A HN 2.125 nan 8.150 nan 0.000 0.407 210 T N -0.909 113.685 114.554 0.067 0.000 2.922 210 T HA 0.722 5.072 4.350 0.000 0.000 0.281 210 T C 0.829 175.550 174.700 0.036 0.000 1.005 210 T CA -0.094 62.091 62.100 0.142 0.000 0.982 210 T CB 0.985 69.972 68.868 0.199 0.000 1.158 210 T HN 2.007 nan 8.240 nan 0.000 0.566 211 G N 0.497 109.336 108.800 0.066 0.000 2.187 211 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 211 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 211 G C -0.256 174.611 174.900 -0.055 0.000 1.200 211 G CA -0.063 45.038 45.100 0.001 0.000 0.888 211 G HN 0.948 nan 8.290 nan 0.000 0.482 212 D N 2.357 122.671 120.400 -0.143 0.000 2.302 212 D HA 0.299 4.939 4.640 0.000 0.000 0.248 212 D C -1.002 175.181 176.300 -0.195 0.000 1.094 212 D CA -1.655 52.228 54.000 -0.196 0.000 0.897 212 D CB 1.406 42.109 40.800 -0.161 0.000 1.200 212 D HN 0.064 nan 8.370 nan 0.000 0.429 213 P HA -0.191 nan 4.420 nan 0.000 0.216 213 P C 1.199 178.485 177.300 -0.022 0.000 1.150 213 P CA 1.399 64.257 63.100 -0.403 0.000 0.843 213 P CB -0.018 31.374 31.700 -0.513 0.000 0.787 214 S N -1.113 114.557 115.700 -0.050 0.000 2.440 214 S HA -0.125 4.345 4.470 0.000 0.000 0.238 214 S C 2.183 176.805 174.600 0.038 0.000 1.010 214 S CA 1.442 59.643 58.200 0.001 0.000 0.972 214 S CB -1.831 61.361 63.200 -0.014 0.000 0.774 214 S HN 0.240 nan 8.310 nan 0.000 0.501 215 G N 1.098 109.925 108.800 0.044 0.000 2.650 215 G HA2 0.063 4.023 3.960 0.000 0.000 0.214 215 G HA3 0.063 4.023 3.960 0.000 0.000 0.214 215 G C 0.438 175.415 174.900 0.127 0.000 1.136 215 G CA 0.025 45.168 45.100 0.071 0.000 0.789 215 G HN 0.598 nan 8.290 nan 0.000 0.536 216 K N -0.647 119.865 120.400 0.186 0.000 3.096 216 K HA -0.143 4.178 4.320 0.000 0.000 0.266 216 K C -0.719 175.930 176.600 0.080 0.000 1.043 216 K CA 0.662 57.051 56.287 0.169 0.000 0.758 216 K CB -1.059 31.496 32.500 0.091 0.000 1.260 216 K HN 0.342 nan 8.250 nan 0.000 0.481 217 Q N 0.056 119.919 119.800 0.105 0.000 2.483 217 Q HA 0.188 4.528 4.340 0.000 0.000 0.245 217 Q C 0.229 176.138 176.000 -0.152 0.000 0.902 217 Q CA -0.314 55.445 55.803 -0.072 0.000 0.767 217 Q CB 1.400 30.097 28.738 -0.067 0.000 1.341 217 Q HN 0.195 nan 8.270 nan 0.000 0.453 218 R N 0.589 120.775 120.500 -0.523 0.000 2.235 218 R HA -0.018 4.322 4.340 0.000 0.000 0.213 218 R C 0.904 176.985 176.300 -0.365 0.000 1.059 218 R CA 0.741 56.379 56.100 -0.770 0.000 0.997 218 R CB 0.358 30.031 30.300 -1.044 0.000 0.884 218 R HN 0.336 nan 8.270 nan 0.000 0.462 219 N N 0.781 119.293 118.700 -0.313 0.000 2.494 219 N HA -0.010 4.730 4.740 0.000 0.000 0.182 219 N C 0.061 175.584 175.510 0.022 0.000 1.076 219 N CA 0.499 53.419 53.050 -0.216 0.000 0.908 219 N CB 0.255 38.588 38.487 -0.255 0.000 0.967 219 N HN 0.104 nan 8.380 nan 0.000 0.449 220 A N 0.453 123.264 122.820 -0.015 0.000 3.026 220 A HA 0.341 4.661 4.320 0.000 0.000 0.272 220 A C 0.496 178.175 177.584 0.157 0.000 1.782 220 A CA 0.150 52.217 52.037 0.051 0.000 1.451 220 A CB -0.553 18.461 19.000 0.024 0.000 1.081 220 A HN 0.092 nan 8.150 nan 0.000 0.611 221 T N 0.143 114.817 114.554 0.200 0.000 2.762 221 T HA 0.660 5.010 4.350 0.000 0.000 0.301 221 T C -1.403 173.378 174.700 0.135 0.000 1.299 221 T CA 0.078 62.304 62.100 0.209 0.000 1.005 221 T CB 1.361 70.385 68.868 0.260 0.000 1.377 221 T HN 0.925 nan 8.240 nan 0.000 0.504 222 E N -0.489 119.740 120.200 0.048 0.000 2.421 222 E HA 0.437 4.787 4.350 0.000 0.000 0.278 222 E C -1.357 175.070 176.600 -0.289 0.000 1.141 222 E CA -1.069 55.259 56.400 -0.120 0.000 0.880 222 E CB 0.403 30.029 29.700 -0.123 0.000 1.381 222 E HN 0.734 nan 8.360 nan 0.000 0.436 223 T N -1.452 112.902 114.554 -0.334 0.000 2.902 223 T HA 0.562 4.912 4.350 0.000 0.000 0.280 223 T C -0.494 173.841 174.700 -0.608 0.000 0.992 223 T CA -0.533 61.378 62.100 -0.315 0.000 1.015 223 T CB 0.720 69.512 68.868 -0.127 0.000 1.044 223 T HN 0.571 nan 8.240 nan 0.000 0.520 224 H N 0.059 119.141 119.070 0.020 0.000 2.538 224 H HA 0.357 4.913 4.556 0.000 0.000 0.239 224 H C -1.188 174.118 175.328 -0.037 0.000 1.401 224 H CA -0.819 55.224 56.048 -0.010 0.000 1.499 224 H CB 0.306 30.051 29.762 -0.029 0.000 1.624 224 H HN 0.554 nan 8.280 nan 0.000 0.524 225 D N 2.465 122.903 120.400 0.064 0.000 2.168 225 D HA 0.222 4.862 4.640 0.000 0.000 0.246 225 D C 0.208 176.529 176.300 0.035 0.000 1.050 225 D CA -0.454 53.565 54.000 0.031 0.000 0.857 225 D CB 2.118 42.947 40.800 0.048 0.000 1.169 225 D HN 0.311 nan 8.370 nan 0.000 0.453 226 I N 3.053 123.579 120.570 -0.072 0.000 2.330 226 I HA 0.048 4.218 4.170 0.000 0.000 0.289 226 I C 1.020 177.249 176.117 0.187 0.000 1.001 226 I CA -0.471 60.780 61.300 -0.081 0.000 1.193 226 I CB 1.472 39.171 38.000 -0.502 0.000 1.345 226 I HN 0.189 nan 8.210 nan 0.000 0.461 227 L N 4.472 125.833 121.223 0.230 0.000 2.162 227 L HA 0.066 4.406 4.340 0.000 0.000 0.205 227 L C 1.030 178.057 176.870 0.262 0.000 1.086 227 L CA 1.020 56.006 54.840 0.244 0.000 0.778 227 L CB -0.619 41.523 42.059 0.139 0.000 0.928 227 L HN 0.778 nan 8.230 nan 0.000 0.446 228 S N -3.350 112.529 115.700 0.298 0.000 2.570 228 S HA 0.562 5.032 4.470 0.000 0.000 0.270 228 S C -1.910 173.022 174.600 0.553 0.000 1.149 228 S CA -0.784 57.559 58.200 0.240 0.000 0.837 228 S CB 2.092 65.380 63.200 0.146 0.000 1.124 228 S HN 0.114 nan 8.310 nan 0.000 0.465 229 W N 2.042 123.551 121.300 0.349 0.000 3.827 229 W HA 0.631 5.291 4.660 0.000 0.000 0.307 229 W C -1.564 175.235 176.519 0.466 0.000 1.204 229 W CA -0.337 57.339 57.345 0.551 0.000 1.250 229 W CB 1.328 31.286 29.460 0.831 0.000 1.281 229 W HN 1.179 nan 8.180 nan 0.000 0.494 230 S N 4.664 120.552 115.700 0.314 0.000 2.526 230 S HA 0.873 5.343 4.470 0.000 0.000 0.293 230 S C -1.499 172.917 174.600 -0.307 0.000 1.092 230 S CA -0.638 57.475 58.200 -0.146 0.000 0.980 230 S CB 2.563 65.717 63.200 -0.077 0.000 1.048 230 S HN 0.582 nan 8.310 nan 0.000 0.483 231 F N 1.175 120.512 119.950 -1.022 0.000 2.578 231 F HA 0.738 5.265 4.527 0.000 0.000 0.311 231 F C -0.665 174.669 175.800 -0.778 0.000 1.094 231 F CA -0.123 57.297 58.000 -0.967 0.000 0.923 231 F CB 2.190 40.212 39.000 -1.629 0.000 1.230 231 F HN 0.795 nan 8.300 nan 0.000 0.450 232 S N 4.015 119.101 115.700 -1.024 0.000 2.572 232 S HA 0.890 5.360 4.470 0.000 0.000 0.274 232 S C -1.628 172.614 174.600 -0.598 0.000 1.150 232 S CA -0.151 57.699 58.200 -0.584 0.000 0.944 232 S CB 1.190 64.186 63.200 -0.341 0.000 1.071 232 S HN 1.198 nan 8.310 nan 0.000 0.479 233 A N 3.013 125.693 122.820 -0.232 0.000 2.449 233 A HA 0.850 5.170 4.320 0.000 0.000 0.302 233 A C -0.741 176.876 177.584 0.057 0.000 1.048 233 A CA -0.620 51.411 52.037 -0.010 0.000 0.708 233 A CB 1.956 21.078 19.000 0.204 0.000 1.274 233 A HN 0.688 nan 8.150 nan 0.000 0.410 234 S N 1.426 117.178 115.700 0.086 0.000 2.605 234 S HA 0.589 5.059 4.470 0.000 0.000 0.308 234 S C -1.060 173.604 174.600 0.107 0.000 1.113 234 S CA -0.375 57.869 58.200 0.073 0.000 1.049 234 S CB 1.014 64.237 63.200 0.038 0.000 1.001 234 S HN 0.619 nan 8.310 nan 0.000 0.480 235 L N 6.192 127.475 121.223 0.101 0.000 2.318 235 L HA 0.421 4.762 4.340 0.000 0.000 0.277 235 L C -1.514 175.405 176.870 0.082 0.000 1.008 235 L CA -2.164 52.743 54.840 0.113 0.000 0.846 235 L CB 2.180 44.312 42.059 0.122 0.000 1.220 235 L HN 0.487 nan 8.230 nan 0.000 0.423 236 P HA -0.003 nan 4.420 nan 0.000 0.216 236 P C 0.589 177.923 177.300 0.057 0.000 1.153 236 P CA 0.609 63.742 63.100 0.056 0.000 0.844 236 P CB 0.601 32.330 31.700 0.049 0.000 0.787 237 G N 0.000 108.843 108.800 0.072 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.141 45.100 0.069 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925