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_D 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 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.310 56.287 0.038 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 T N 2.601 117.177 114.554 0.036 0.000 3.089 2 T HA 0.434 4.785 4.350 0.000 0.000 0.340 2 T C -0.542 174.178 174.700 0.033 0.000 1.008 2 T CA -0.354 61.763 62.100 0.029 0.000 1.096 2 T CB 0.033 68.904 68.868 0.005 0.000 1.024 2 T HN 0.670 nan 8.240 nan 0.000 0.477 3 I N 3.641 124.249 120.570 0.063 0.000 2.472 3 I HA 0.657 4.827 4.170 0.000 0.000 0.290 3 I C -0.074 176.073 176.117 0.049 0.000 1.016 3 I CA 0.280 61.637 61.300 0.094 0.000 1.348 3 I CB 0.645 38.748 38.000 0.171 0.000 1.417 3 I HN 0.690 nan 8.210 nan 0.000 0.521 4 S N 6.905 122.623 115.700 0.029 0.000 2.542 4 S HA 0.647 5.117 4.470 0.000 0.000 0.276 4 S C -0.990 173.563 174.600 -0.078 0.000 1.148 4 S CA -0.768 57.363 58.200 -0.114 0.000 0.886 4 S CB 1.363 64.472 63.200 -0.151 0.000 1.109 4 S HN 0.665 nan 8.310 nan 0.000 0.458 5 F N 0.353 120.139 119.950 -0.274 0.000 2.692 5 F HA 0.930 5.457 4.527 0.000 0.000 0.320 5 F C -0.888 174.620 175.800 -0.487 0.000 1.123 5 F CA -0.891 56.854 58.000 -0.425 0.000 0.961 5 F CB 1.120 39.736 39.000 -0.640 0.000 1.383 5 F HN 0.830 nan 8.300 nan 0.000 0.483 6 N N -0.476 118.030 118.700 -0.323 0.000 2.555 6 N HA 0.557 5.297 4.740 0.000 0.000 0.265 6 N C -2.442 172.773 175.510 -0.492 0.000 1.135 6 N CA -0.546 52.304 53.050 -0.333 0.000 0.925 6 N CB 1.586 39.958 38.487 -0.192 0.000 1.662 6 N HN 0.619 nan 8.380 nan 0.000 0.489 7 F N 2.268 122.228 119.950 0.015 0.000 2.676 7 F HA 0.391 4.918 4.527 0.000 0.000 0.371 7 F C 0.917 176.596 175.800 -0.202 0.000 1.141 7 F CA -0.773 57.143 58.000 -0.139 0.000 1.133 7 F CB 1.140 39.964 39.000 -0.294 0.000 1.376 7 F HN 0.511 nan 8.300 nan 0.000 0.491 8 N N 0.961 119.661 118.700 0.001 0.000 2.289 8 N HA -0.131 4.609 4.740 0.000 0.000 0.184 8 N C 0.557 176.032 175.510 -0.057 0.000 1.016 8 N CA 0.942 53.986 53.050 -0.011 0.000 0.872 8 N CB 0.099 38.584 38.487 -0.004 0.000 0.973 8 N HN 0.606 nan 8.380 nan 0.000 0.433 9 Q N -0.679 119.034 119.800 -0.144 0.000 2.685 9 Q HA 0.229 4.569 4.340 0.000 0.000 0.301 9 Q C -1.781 173.994 176.000 -0.375 0.000 0.924 9 Q CA -0.659 55.033 55.803 -0.186 0.000 0.755 9 Q CB 0.428 29.160 28.738 -0.011 0.000 1.470 9 Q HN 0.013 nan 8.270 nan 0.000 0.434 10 F N 0.693 120.706 119.950 0.105 0.000 2.388 10 F HA 0.482 5.009 4.527 0.000 0.000 0.358 10 F C 0.857 176.688 175.800 0.051 0.000 1.122 10 F CA 0.024 58.056 58.000 0.053 0.000 1.056 10 F CB 1.056 40.042 39.000 -0.023 0.000 1.155 10 F HN 0.782 nan 8.300 nan 0.000 0.461 11 H N 2.554 121.742 119.070 0.197 0.000 2.800 11 H HA 0.304 4.860 4.556 0.000 0.000 0.291 11 H C 0.352 175.755 175.328 0.124 0.000 1.076 11 H CA -0.838 55.295 56.048 0.140 0.000 1.452 11 H CB 0.299 30.135 29.762 0.124 0.000 1.461 11 H HN 0.749 nan 8.280 nan 0.000 0.488 12 Q N 2.435 122.293 119.800 0.097 0.000 2.310 12 Q HA -0.083 4.257 4.340 0.000 0.000 0.315 12 Q C -0.278 175.756 176.000 0.056 0.000 1.081 12 Q CA 1.099 56.942 55.803 0.067 0.000 0.981 12 Q CB -0.335 28.434 28.738 0.051 0.000 1.184 12 Q HN 1.024 nan 8.270 nan 0.000 0.389 13 N N 2.195 120.919 118.700 0.041 0.000 2.663 13 N HA -0.221 4.519 4.740 0.000 0.000 0.263 13 N C -1.498 174.040 175.510 0.046 0.000 1.109 13 N CA 0.415 53.485 53.050 0.032 0.000 0.701 13 N CB -0.487 38.016 38.487 0.028 0.000 0.879 13 N HN 0.636 nan 8.380 nan 0.000 0.550 14 E N 1.401 121.632 120.200 0.053 0.000 2.197 14 E HA 0.164 4.514 4.350 0.000 0.000 0.281 14 E C 1.036 177.665 176.600 0.048 0.000 0.995 14 E CA -0.590 55.857 56.400 0.078 0.000 0.808 14 E CB 0.888 30.654 29.700 0.111 0.000 1.093 14 E HN 0.420 nan 8.360 nan 0.000 0.394 15 E N 3.050 123.280 120.200 0.051 0.000 2.285 15 E HA -0.131 4.219 4.350 0.000 0.000 0.194 15 E C 0.727 177.310 176.600 -0.028 0.000 0.997 15 E CA 0.436 56.841 56.400 0.009 0.000 0.845 15 E CB 0.117 29.822 29.700 0.008 0.000 0.782 15 E HN 0.431 nan 8.360 nan 0.000 0.491 16 Q N 0.486 120.299 119.800 0.022 0.000 2.403 16 Q HA 0.269 4.609 4.340 0.000 0.000 0.203 16 Q C 0.325 176.254 176.000 -0.118 0.000 0.932 16 Q CA 0.342 56.096 55.803 -0.080 0.000 0.945 16 Q CB 0.636 29.458 28.738 0.140 0.000 1.045 16 Q HN 0.359 nan 8.270 nan 0.000 0.511 17 L N 0.298 121.502 121.223 -0.032 0.000 2.319 17 L HA 0.485 4.825 4.340 0.000 0.000 0.267 17 L C 0.146 176.987 176.870 -0.048 0.000 1.011 17 L CA -0.854 53.971 54.840 -0.025 0.000 0.818 17 L CB 1.500 43.550 42.059 -0.015 0.000 1.316 17 L HN -0.362 nan 8.230 nan 0.000 0.432 18 K N 2.773 123.152 120.400 -0.035 0.000 2.572 18 K HA 0.440 4.760 4.320 0.000 0.000 0.244 18 K C -1.284 175.303 176.600 -0.022 0.000 0.965 18 K CA -0.726 55.538 56.287 -0.038 0.000 0.943 18 K CB 1.402 33.873 32.500 -0.047 0.000 1.154 18 K HN 0.250 nan 8.250 nan 0.000 0.447 19 L N 2.600 123.806 121.223 -0.029 0.000 2.350 19 L HA 0.379 4.719 4.340 0.000 0.000 0.275 19 L C 0.304 177.160 176.870 -0.023 0.000 1.099 19 L CA 0.065 54.887 54.840 -0.030 0.000 0.808 19 L CB 1.060 43.094 42.059 -0.041 0.000 1.149 19 L HN 0.421 nan 8.230 nan 0.000 0.442 20 Q N 3.368 123.157 119.800 -0.018 0.000 2.372 20 Q HA 0.647 4.987 4.340 0.000 0.000 0.273 20 Q C -0.396 175.591 176.000 -0.021 0.000 1.078 20 Q CA -0.954 54.839 55.803 -0.018 0.000 0.806 20 Q CB 2.699 31.430 28.738 -0.012 0.000 1.332 20 Q HN 0.422 nan 8.270 nan 0.000 0.435 21 R N 0.716 121.204 120.500 -0.021 0.000 3.974 21 R HA -0.216 4.124 4.340 0.000 0.000 0.376 21 R C 0.205 176.495 176.300 -0.017 0.000 0.241 21 R CA 1.615 57.703 56.100 -0.020 0.000 1.218 21 R CB -1.535 28.750 30.300 -0.025 0.000 1.032 21 R HN 0.848 nan 8.270 nan 0.000 0.547 22 D N 1.599 121.990 120.400 -0.014 0.000 2.378 22 D HA 0.177 4.817 4.640 0.000 0.000 0.222 22 D C 0.459 176.751 176.300 -0.013 0.000 0.980 22 D CA 1.119 55.114 54.000 -0.007 0.000 0.907 22 D CB -0.175 40.628 40.800 0.005 0.000 0.899 22 D HN 0.584 nan 8.370 nan 0.000 0.527 23 A N 1.409 124.214 122.820 -0.025 0.000 2.511 23 A HA 0.381 4.701 4.320 0.000 0.000 0.242 23 A C 0.652 178.209 177.584 -0.045 0.000 1.069 23 A CA 0.074 52.086 52.037 -0.043 0.000 0.763 23 A CB 0.088 19.057 19.000 -0.051 0.000 1.001 23 A HN 0.274 nan 8.150 nan 0.000 0.498 24 R N 1.341 121.806 120.500 -0.058 0.000 2.690 24 R HA 0.598 4.938 4.340 0.000 0.000 0.269 24 R C -1.850 174.411 176.300 -0.064 0.000 1.037 24 R CA -0.905 55.165 56.100 -0.049 0.000 0.877 24 R CB 0.916 31.202 30.300 -0.023 0.000 1.255 24 R HN 0.421 nan 8.270 nan 0.000 0.467 25 I N 2.434 122.977 120.570 -0.044 0.000 2.321 25 I HA 0.190 4.360 4.170 0.000 0.000 0.291 25 I C 0.729 176.852 176.117 0.009 0.000 0.998 25 I CA -0.669 60.615 61.300 -0.025 0.000 1.227 25 I CB 1.859 39.864 38.000 0.010 0.000 1.368 25 I HN 0.816 nan 8.210 nan 0.000 0.466 26 S N 3.425 119.135 115.700 0.017 0.000 2.600 26 S HA 0.084 4.554 4.470 0.000 0.000 0.265 26 S C 1.328 175.952 174.600 0.041 0.000 1.325 26 S CA -0.146 58.070 58.200 0.026 0.000 1.002 26 S CB 1.310 64.526 63.200 0.026 0.000 0.921 26 S HN 0.747 nan 8.310 nan 0.000 0.554 27 S N 0.949 116.670 115.700 0.035 0.000 2.399 27 S HA -0.189 4.281 4.470 0.000 0.000 0.231 27 S C 1.295 175.922 174.600 0.045 0.000 1.022 27 S CA 0.960 59.183 58.200 0.038 0.000 0.983 27 S CB -0.961 62.256 63.200 0.029 0.000 0.803 27 S HN 0.934 nan 8.310 nan 0.000 0.480 28 N N 0.996 119.724 118.700 0.047 0.000 2.346 28 N HA 0.209 4.950 4.740 0.000 0.000 0.225 28 N C 0.716 176.269 175.510 0.072 0.000 1.144 28 N CA 0.848 53.929 53.050 0.052 0.000 0.837 28 N CB -0.288 38.225 38.487 0.043 0.000 1.069 28 N HN 0.648 nan 8.380 nan 0.000 0.487 29 S N -1.754 114.000 115.700 0.091 0.000 2.857 29 S HA -0.195 4.276 4.470 0.000 0.000 0.268 29 S C 0.221 174.950 174.600 0.215 0.000 1.297 29 S CA 1.014 59.297 58.200 0.138 0.000 1.280 29 S CB -2.524 nan 63.200 nan 0.000 1.562 29 S HN 1.037 nan 8.310 nan 0.000 0.661 30 V N -0.068 119.940 119.914 0.157 0.000 2.644 30 V HA 0.881 5.001 4.120 0.000 0.000 0.295 30 V C 0.297 176.419 176.094 0.047 0.000 1.053 30 V CA -0.751 61.648 62.300 0.166 0.000 0.987 30 V CB 1.666 33.547 31.823 0.097 0.000 1.006 30 V HN 1.189 nan 8.190 nan 0.000 0.472 31 L N 4.852 126.006 121.223 -0.115 0.000 2.268 31 L HA 0.502 4.842 4.340 0.000 0.000 0.289 31 L C 0.205 176.936 176.870 -0.232 0.000 1.064 31 L CA 0.297 54.905 54.840 -0.387 0.000 0.824 31 L CB 0.106 41.546 42.059 -1.031 0.000 1.202 31 L HN 0.850 nan 8.230 nan 0.000 0.433 32 E N 5.712 125.832 120.200 -0.134 0.000 2.044 32 E HA 0.139 4.489 4.350 0.000 0.000 0.282 32 E C 0.782 177.339 176.600 -0.071 0.000 1.031 32 E CA -0.189 56.169 56.400 -0.070 0.000 0.824 32 E CB 1.074 30.759 29.700 -0.026 0.000 1.076 32 E HN 0.704 nan 8.360 nan 0.000 0.395 33 L N 1.871 123.054 121.223 -0.065 0.000 2.056 33 L HA -0.079 4.262 4.340 0.000 0.000 0.207 33 L C 1.519 178.384 176.870 -0.009 0.000 1.078 33 L CA 1.095 55.902 54.840 -0.055 0.000 0.749 33 L CB -0.412 41.610 42.059 -0.062 0.000 0.901 33 L HN 0.513 nan 8.230 nan 0.000 0.433 34 T N -2.676 111.910 114.554 0.053 0.000 2.918 34 T HA 0.283 4.633 4.350 0.000 0.000 0.286 34 T C -0.254 174.489 174.700 0.073 0.000 1.026 34 T CA -0.920 61.229 62.100 0.081 0.000 1.031 34 T CB 2.118 71.102 68.868 0.192 0.000 1.046 34 T HN -0.059 nan 8.240 nan 0.000 0.479 35 K N 0.918 121.359 120.400 0.068 0.000 2.484 35 K HA 0.330 4.650 4.320 0.000 0.000 0.280 35 K C -0.834 175.809 176.600 0.071 0.000 1.013 35 K CA -0.307 56.018 56.287 0.063 0.000 1.029 35 K CB 0.160 32.703 32.500 0.071 0.000 0.902 35 K HN 0.560 nan 8.250 nan 0.000 0.481 36 V N 5.986 125.930 119.914 0.050 0.000 2.567 36 V HA 0.412 4.532 4.120 0.000 0.000 0.298 36 V C -1.273 174.842 176.094 0.034 0.000 1.047 36 V CA -0.666 61.659 62.300 0.041 0.000 0.880 36 V CB 1.660 33.496 31.823 0.022 0.000 1.009 36 V HN 0.542 nan 8.190 nan 0.000 0.429 37 V N 3.431 123.369 119.914 0.039 0.000 2.384 37 V HA 0.627 4.747 4.120 0.000 0.000 0.287 37 V C 0.281 176.391 176.094 0.026 0.000 1.020 37 V CA 0.094 62.414 62.300 0.032 0.000 0.850 37 V CB 0.842 32.688 31.823 0.038 0.000 0.987 37 V HN 1.075 nan 8.190 nan 0.000 0.436 38 N N 3.620 122.332 118.700 0.019 0.000 2.740 38 N HA -0.193 4.547 4.740 0.000 0.000 0.248 38 N C 1.032 176.549 175.510 0.010 0.000 1.062 38 N CA 0.467 53.526 53.050 0.015 0.000 0.704 38 N CB -1.160 37.337 38.487 0.016 0.000 0.968 38 N HN 1.937 nan 8.380 nan 0.000 0.547 39 G N -1.669 107.135 108.800 0.006 0.000 2.153 39 G HA2 -0.306 3.655 3.960 0.000 0.000 0.252 39 G HA3 -0.306 3.655 3.960 0.000 0.000 0.252 39 G C -0.028 174.860 174.900 -0.019 0.000 0.994 39 G CA 0.444 45.540 45.100 -0.007 0.000 0.698 39 G HN 0.432 nan 8.290 nan 0.000 0.521 40 V N 2.080 121.995 119.914 0.001 0.000 2.487 40 V HA 0.548 4.668 4.120 0.000 0.000 0.298 40 V C -1.840 174.273 176.094 0.031 0.000 1.028 40 V CA -1.727 60.576 62.300 0.006 0.000 0.860 40 V CB 2.384 34.245 31.823 0.064 0.000 0.991 40 V HN 0.172 nan 8.190 nan 0.000 0.427 41 P HA 0.243 nan 4.420 nan 0.000 0.276 41 P C -0.300 177.088 177.300 0.146 0.000 1.230 41 P CA 0.066 63.201 63.100 0.059 0.000 0.776 41 P CB 0.958 32.662 31.700 0.006 0.000 0.888 42 T N 3.305 117.955 114.554 0.158 0.000 2.927 42 T HA 0.438 4.788 4.350 0.000 0.000 0.281 42 T C 0.194 175.087 174.700 0.322 0.000 0.998 42 T CA -0.305 61.924 62.100 0.215 0.000 1.019 42 T CB 0.562 69.554 68.868 0.207 0.000 1.061 42 T HN 0.489 nan 8.240 nan 0.000 0.518 43 W N 0.962 122.296 121.300 0.056 0.000 2.181 43 W HA 0.489 5.150 4.660 0.000 0.000 0.415 43 W C 0.275 176.805 176.519 0.019 0.000 1.689 43 W CA -1.695 55.672 57.345 0.037 0.000 1.859 43 W CB -1.262 28.206 29.460 0.012 0.000 1.425 43 W HN 0.687 nan 8.180 nan 0.000 0.713 44 N N -0.173 118.413 118.700 -0.190 0.000 2.721 44 N HA -0.241 4.499 4.740 0.000 0.000 0.249 44 N C -1.124 174.326 175.510 -0.100 0.000 1.072 44 N CA 1.240 54.085 53.050 -0.342 0.000 0.710 44 N CB -1.295 36.798 38.487 -0.657 0.000 0.993 44 N HN 0.682 nan 8.380 nan 0.000 0.547 45 S N -0.738 114.958 115.700 -0.008 0.000 2.482 45 S HA 0.804 5.274 4.470 0.000 0.000 0.303 45 S C -0.701 173.896 174.600 -0.005 0.000 1.091 45 S CA 0.022 58.233 58.200 0.019 0.000 1.057 45 S CB 1.352 64.598 63.200 0.077 0.000 1.031 45 S HN 0.226 nan 8.310 nan 0.000 0.485 46 T N 2.823 117.367 114.554 -0.018 0.000 3.032 46 T HA 0.716 5.066 4.350 0.000 0.000 0.312 46 T C -0.338 174.343 174.700 -0.032 0.000 1.078 46 T CA -0.722 61.358 62.100 -0.033 0.000 1.028 46 T CB 1.501 70.344 68.868 -0.042 0.000 1.091 46 T HN 0.887 nan 8.240 nan 0.000 0.457 47 G N 1.925 110.700 108.800 -0.041 0.000 2.696 47 G HA2 0.780 4.740 3.960 0.000 0.000 0.295 47 G HA3 0.780 4.740 3.960 0.000 0.000 0.295 47 G C -1.609 173.269 174.900 -0.037 0.000 1.398 47 G CA -0.904 44.174 45.100 -0.036 0.000 0.920 47 G HN 0.633 nan 8.290 nan 0.000 0.492 48 R N -0.793 119.696 120.500 -0.018 0.000 2.836 48 R HA 0.823 5.164 4.340 0.000 0.000 0.269 48 R C -1.080 175.239 176.300 0.031 0.000 1.010 48 R CA -0.853 55.262 56.100 0.026 0.000 0.930 48 R CB 2.653 32.977 30.300 0.041 0.000 1.218 48 R HN 0.873 nan 8.270 nan 0.000 0.473 49 A N 2.121 124.988 122.820 0.079 0.000 2.402 49 A HA 0.575 4.895 4.320 0.000 0.000 0.291 49 A C -1.578 176.054 177.584 0.081 0.000 1.051 49 A CA -0.614 51.450 52.037 0.045 0.000 0.716 49 A CB 1.035 20.025 19.000 -0.016 0.000 1.223 49 A HN 0.290 nan 8.150 nan 0.000 0.425 50 L N 1.602 122.864 121.223 0.064 0.000 2.342 50 L HA 0.432 4.772 4.340 0.000 0.000 0.271 50 L C -0.280 176.670 176.870 0.133 0.000 1.008 50 L CA -0.699 54.173 54.840 0.054 0.000 0.818 50 L CB 1.159 43.208 42.059 -0.017 0.000 1.296 50 L HN 0.780 nan 8.230 nan 0.000 0.427 51 Y N 1.327 121.664 120.300 0.063 0.000 2.465 51 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 51 Y C 1.321 177.160 175.900 -0.102 0.000 1.102 51 Y CA 0.187 58.247 58.100 -0.066 0.000 1.358 51 Y CB 1.267 39.553 38.460 -0.289 0.000 1.213 51 Y HN 0.788 nan 8.280 nan 0.000 0.525 52 A N 5.877 128.339 122.820 -0.596 0.000 1.927 52 A HA -0.184 4.136 4.320 0.000 0.000 0.220 52 A C 0.971 178.317 177.584 -0.397 0.000 1.185 52 A CA 1.494 53.268 52.037 -0.438 0.000 0.639 52 A CB -0.470 18.292 19.000 -0.398 0.000 0.820 52 A HN 0.725 nan 8.150 nan 0.000 0.451 53 K N 0.361 120.404 120.400 -0.595 0.000 2.130 53 K HA 0.402 4.722 4.320 0.000 0.000 0.268 53 K C -2.740 173.855 176.600 -0.008 0.000 0.983 53 K CA -2.177 53.976 56.287 -0.223 0.000 0.893 53 K CB 1.098 33.514 32.500 -0.139 0.000 1.066 53 K HN 0.183 nan 8.250 nan 0.000 0.450 54 P HA 0.065 nan 4.420 nan 0.000 0.276 54 P C -0.671 176.672 177.300 0.072 0.000 1.244 54 P CA -0.488 62.624 63.100 0.019 0.000 0.801 54 P CB 0.996 32.684 31.700 -0.020 0.000 1.006 55 V N -1.018 118.933 119.914 0.061 0.000 2.715 55 V HA 0.458 4.579 4.120 0.000 0.000 0.310 55 V C -0.315 175.817 176.094 0.064 0.000 1.054 55 V CA -0.968 61.391 62.300 0.097 0.000 0.928 55 V CB 1.710 33.609 31.823 0.126 0.000 1.007 55 V HN 0.484 nan 8.190 nan 0.000 0.437 56 Q N 1.796 121.640 119.800 0.073 0.000 2.390 56 Q HA 0.393 4.733 4.340 0.000 0.000 0.249 56 Q C 0.733 176.797 176.000 0.106 0.000 0.996 56 Q CA -0.210 55.613 55.803 0.034 0.000 0.899 56 Q CB 1.842 30.582 28.738 0.004 0.000 1.216 56 Q HN 1.069 nan 8.270 nan 0.000 0.465 57 V N 2.819 122.816 119.914 0.139 0.000 2.951 57 V HA 0.199 4.319 4.120 0.000 0.000 0.255 57 V C 0.205 176.540 176.094 0.402 0.000 1.088 57 V CA 0.254 62.723 62.300 0.281 0.000 1.109 57 V CB -0.491 31.522 31.823 0.316 0.000 0.724 57 V HN 0.674 nan 8.190 nan 0.000 0.471 58 W N -0.604 120.754 121.300 0.096 0.000 3.146 58 W HA 0.674 5.334 4.660 0.000 0.000 0.319 58 W C -2.331 174.228 176.519 0.066 0.000 1.258 58 W CA -1.220 56.177 57.345 0.087 0.000 1.189 58 W CB 1.290 30.801 29.460 0.086 0.000 1.412 58 W HN 0.086 nan 8.180 nan 0.000 0.567 59 D N 0.903 121.452 120.400 0.249 0.000 2.425 59 D HA 0.336 4.976 4.640 0.000 0.000 0.240 59 D C 1.232 177.651 176.300 0.198 0.000 1.080 59 D CA -0.179 53.858 54.000 0.062 0.000 0.836 59 D CB 2.076 42.920 40.800 0.074 0.000 1.125 59 D HN 0.352 nan 8.370 nan 0.000 0.525 60 S N 1.491 117.213 115.700 0.037 0.000 2.419 60 S HA -0.179 4.291 4.470 0.000 0.000 0.233 60 S C 1.702 176.393 174.600 0.152 0.000 1.016 60 S CA 1.034 59.363 58.200 0.215 0.000 0.974 60 S CB -0.280 62.959 63.200 0.066 0.000 0.786 60 S HN 0.521 nan 8.310 nan 0.000 0.492 61 T N 2.541 117.143 114.554 0.080 0.000 2.674 61 T HA -0.085 4.265 4.350 0.000 0.000 0.265 61 T C 2.225 176.972 174.700 0.079 0.000 1.039 61 T CA 2.079 64.217 62.100 0.064 0.000 1.150 61 T CB -0.825 68.065 68.868 0.036 0.000 0.864 61 T HN 0.854 nan 8.240 nan 0.000 0.427 62 T N -1.753 112.856 114.554 0.093 0.000 3.037 62 T HA 0.412 4.762 4.350 0.000 0.000 0.251 62 T C 1.869 176.637 174.700 0.114 0.000 1.079 62 T CA 0.922 63.076 62.100 0.089 0.000 1.067 62 T CB 0.042 68.958 68.868 0.079 0.000 0.948 62 T HN 0.539 nan 8.240 nan 0.000 0.496 63 G N 1.697 110.600 108.800 0.172 0.000 2.184 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 63 G C -0.044 174.962 174.900 0.178 0.000 0.975 63 G CA 0.109 45.322 45.100 0.188 0.000 0.642 63 G HN 0.702 nan 8.290 nan 0.000 0.536 64 N N -0.337 118.468 118.700 0.175 0.000 2.508 64 N HA 0.422 5.162 4.740 0.000 0.000 0.264 64 N C -0.091 175.558 175.510 0.232 0.000 1.216 64 N CA -0.014 53.132 53.050 0.159 0.000 0.943 64 N CB 1.389 39.952 38.487 0.127 0.000 1.113 64 N HN 0.104 nan 8.380 nan 0.000 0.447 65 V N 1.068 121.104 119.914 0.202 0.000 2.667 65 V HA 0.568 4.688 4.120 0.000 0.000 0.308 65 V C 0.179 176.426 176.094 0.255 0.000 1.048 65 V CA -0.876 61.584 62.300 0.268 0.000 0.928 65 V CB 1.598 33.555 31.823 0.224 0.000 1.004 65 V HN 0.766 nan 8.190 nan 0.000 0.444 66 A N 2.760 125.767 122.820 0.311 0.000 2.322 66 A HA 0.720 5.040 4.320 0.000 0.000 0.269 66 A C 0.238 178.034 177.584 0.354 0.000 1.094 66 A CA -0.183 52.027 52.037 0.288 0.000 0.807 66 A CB 0.569 19.747 19.000 0.297 0.000 1.047 66 A HN 0.745 nan 8.150 nan 0.000 0.487 67 S N -0.101 115.745 115.700 0.244 0.000 2.537 67 S HA 0.805 5.275 4.470 0.000 0.000 0.301 67 S C -0.834 173.884 174.600 0.197 0.000 1.092 67 S CA -0.286 58.016 58.200 0.169 0.000 1.048 67 S CB 0.830 64.039 63.200 0.016 0.000 1.053 67 S HN 0.861 nan 8.310 nan 0.000 0.501 68 F N 0.007 120.019 119.950 0.103 0.000 2.662 68 F HA 0.807 5.334 4.527 0.000 0.000 0.312 68 F C -0.942 174.790 175.800 -0.113 0.000 1.113 68 F CA -1.017 56.922 58.000 -0.101 0.000 0.951 68 F CB 1.293 40.194 39.000 -0.164 0.000 1.344 68 F HN 0.519 nan 8.300 nan 0.000 0.462 69 E N 0.740 120.955 120.200 0.025 0.000 2.292 69 E HA 0.534 4.885 4.350 0.000 0.000 0.272 69 E C -1.898 174.675 176.600 -0.045 0.000 0.881 69 E CA -0.668 55.721 56.400 -0.020 0.000 0.754 69 E CB 2.374 32.011 29.700 -0.106 0.000 1.201 69 E HN 0.923 nan 8.360 nan 0.000 0.425 70 T N 3.178 117.784 114.554 0.087 0.000 2.952 70 T HA 0.580 4.931 4.350 0.000 0.000 0.305 70 T C -1.380 173.412 174.700 0.153 0.000 1.064 70 T CA -0.557 61.640 62.100 0.161 0.000 1.008 70 T CB 0.906 69.986 68.868 0.352 0.000 1.078 70 T HN 0.461 nan 8.240 nan 0.000 0.459 71 R N 2.634 123.276 120.500 0.237 0.000 2.686 71 R HA 0.812 5.152 4.340 0.000 0.000 0.283 71 R C -1.261 175.300 176.300 0.435 0.000 0.978 71 R CA -0.754 55.430 56.100 0.140 0.000 0.897 71 R CB 1.747 32.067 30.300 0.033 0.000 1.192 71 R HN 0.652 nan 8.270 nan 0.000 0.457 72 F N -2.085 117.991 119.950 0.209 0.000 2.713 72 F HA 0.654 5.182 4.527 0.000 0.000 0.311 72 F C -1.246 174.574 175.800 0.034 0.000 1.141 72 F CA -0.980 57.168 58.000 0.246 0.000 0.939 72 F CB 1.777 40.993 39.000 0.361 0.000 1.325 72 F HN 0.214 nan 8.300 nan 0.000 0.453 73 S N 1.611 117.475 115.700 0.273 0.000 2.502 73 S HA 0.808 5.278 4.470 0.000 0.000 0.304 73 S C -1.280 173.405 174.600 0.142 0.000 1.097 73 S CA -0.596 57.613 58.200 0.015 0.000 1.045 73 S CB 1.441 64.639 63.200 -0.005 0.000 1.019 73 S HN 0.717 nan 8.310 nan 0.000 0.481 74 F N -0.136 119.839 119.950 0.042 0.000 2.664 74 F HA 0.924 5.451 4.527 0.000 0.000 0.329 74 F C -0.399 175.405 175.800 0.007 0.000 1.090 74 F CA -1.380 56.624 58.000 0.006 0.000 0.978 74 F CB 1.218 40.204 39.000 -0.023 0.000 1.378 74 F HN 0.434 nan 8.300 nan 0.000 0.495 75 S N 0.764 116.760 115.700 0.495 0.000 2.572 75 S HA 0.764 5.234 4.470 0.000 0.000 0.274 75 S C -1.582 173.171 174.600 0.255 0.000 1.150 75 S CA -0.582 57.831 58.200 0.355 0.000 0.944 75 S CB 0.853 64.151 63.200 0.164 0.000 1.071 75 S HN 0.657 nan 8.310 nan 0.000 0.479 76 I N 4.144 124.853 120.570 0.232 0.000 2.411 76 I HA 0.484 4.654 4.170 0.000 0.000 0.284 76 I C 0.076 176.204 176.117 0.019 0.000 1.012 76 I CA -0.594 60.731 61.300 0.040 0.000 1.119 76 I CB 1.673 39.697 38.000 0.040 0.000 1.261 76 I HN 0.423 nan 8.210 nan 0.000 0.448 77 R N 5.381 125.848 120.500 -0.056 0.000 2.346 77 R HA 0.416 4.756 4.340 0.000 0.000 0.311 77 R C -0.712 175.521 176.300 -0.111 0.000 0.983 77 R CA -0.484 55.578 56.100 -0.064 0.000 0.880 77 R CB 1.160 31.417 30.300 -0.071 0.000 1.100 77 R HN 0.584 nan 8.270 nan 0.000 0.453 78 Q N 5.069 124.812 119.800 -0.095 0.000 2.626 78 Q HA 0.198 4.538 4.340 0.000 0.000 0.239 78 Q C -1.889 174.005 176.000 -0.176 0.000 1.101 78 Q CA -1.816 53.922 55.803 -0.109 0.000 0.918 78 Q CB 1.787 30.505 28.738 -0.033 0.000 1.151 78 Q HN 0.508 nan 8.270 nan 0.000 0.531 79 P HA -0.164 nan 4.420 nan 0.000 0.215 79 P C -0.405 176.655 177.300 -0.401 0.000 1.157 79 P CA 1.225 64.004 63.100 -0.536 0.000 0.868 79 P CB 0.245 31.312 31.700 -1.054 0.000 0.788 80 F N -0.025 119.911 119.950 -0.023 0.000 2.334 80 F HA 0.295 4.822 4.527 0.000 0.000 0.365 80 F C -1.267 174.519 175.800 -0.023 0.000 1.124 80 F CA -2.971 55.010 58.000 -0.032 0.000 1.166 80 F CB -0.115 38.855 39.000 -0.050 0.000 1.355 80 F HN 0.025 nan 8.300 nan 0.000 0.532 81 P HA -0.104 nan 4.420 nan 0.000 0.230 81 P C 0.131 177.472 177.300 0.069 0.000 1.158 81 P CA 0.901 64.044 63.100 0.072 0.000 0.769 81 P CB 0.566 32.292 31.700 0.044 0.000 0.807 82 R N -0.787 119.754 120.500 0.068 0.000 2.673 82 R HA 0.356 4.696 4.340 0.000 0.000 0.281 82 R C -2.213 174.056 176.300 -0.053 0.000 0.991 82 R CA -2.124 53.986 56.100 0.015 0.000 0.896 82 R CB 1.049 31.353 30.300 0.006 0.000 1.201 82 R HN -0.174 nan 8.270 nan 0.000 0.457 83 P HA 0.016 nan 4.420 nan 0.000 0.219 83 P C -0.577 176.731 177.300 0.013 0.000 1.154 83 P CA 0.961 63.999 63.100 -0.104 0.000 0.826 83 P CB 0.304 31.896 31.700 -0.181 0.000 0.795 84 H N -4.420 114.729 119.070 0.131 0.000 3.163 84 H HA 0.355 4.911 4.556 0.000 0.000 0.322 84 H C -3.409 172.049 175.328 0.217 0.000 1.047 84 H CA -2.386 53.769 56.048 0.179 0.000 1.418 84 H CB 0.364 30.286 29.762 0.266 0.000 2.016 84 H HN -0.206 nan 8.280 nan 0.000 0.454 85 P HA 0.470 nan 4.420 nan 0.000 0.272 85 P C -0.700 176.794 177.300 0.323 0.000 1.230 85 P CA 0.113 63.355 63.100 0.238 0.000 0.788 85 P CB 0.935 32.729 31.700 0.156 0.000 0.949 86 A N 0.916 123.892 122.820 0.261 0.000 2.597 86 A HA 0.372 4.692 4.320 0.000 0.000 0.292 86 A C -0.353 177.391 177.584 0.266 0.000 1.057 86 A CA -0.406 51.779 52.037 0.246 0.000 0.674 86 A CB 0.671 19.691 19.000 0.034 0.000 1.278 86 A HN 0.466 nan 8.150 nan 0.000 0.416 87 D N -0.244 120.317 120.400 0.268 0.000 2.455 87 D HA 0.411 5.051 4.640 0.000 0.000 0.228 87 D C 0.824 177.399 176.300 0.458 0.000 1.070 87 D CA 1.539 55.695 54.000 0.260 0.000 0.881 87 D CB 1.385 42.225 40.800 0.066 0.000 1.087 87 D HN 1.389 nan 8.370 nan 0.000 0.498 88 G N 0.851 109.924 108.800 0.455 0.000 2.359 88 G HA2 0.248 4.209 3.960 0.000 0.000 0.303 88 G HA3 0.248 4.209 3.960 0.000 0.000 0.303 88 G C -1.900 173.011 174.900 0.019 0.000 1.293 88 G CA -0.529 44.798 45.100 0.379 0.000 0.964 88 G HN 0.161 nan 8.290 nan 0.000 0.531 89 L N -1.820 119.374 121.223 -0.049 0.000 2.350 89 L HA 1.015 5.355 4.340 0.000 0.000 0.260 89 L C 0.020 176.820 176.870 -0.117 0.000 1.015 89 L CA -1.147 53.607 54.840 -0.143 0.000 0.821 89 L CB 1.953 43.955 42.059 -0.096 0.000 1.370 89 L HN 2.009 nan 8.230 nan 0.000 0.416 90 V N -0.920 118.959 119.914 -0.058 0.000 3.049 90 V HA 0.707 4.827 4.120 0.000 0.000 0.309 90 V C -1.288 174.972 176.094 0.276 0.000 1.148 90 V CA -0.594 61.746 62.300 0.066 0.000 0.990 90 V CB 1.846 33.559 31.823 -0.183 0.000 1.039 90 V HN 1.003 nan 8.190 nan 0.000 0.430 91 F N 5.895 125.979 119.950 0.224 0.000 2.420 91 F HA 0.931 5.458 4.527 0.000 0.000 0.342 91 F C -0.940 174.975 175.800 0.191 0.000 1.113 91 F CA -1.497 56.507 58.000 0.007 0.000 1.059 91 F CB 1.515 40.571 39.000 0.094 0.000 1.128 91 F HN 0.789 nan 8.300 nan 0.000 0.475 92 F N 4.926 124.262 119.950 -1.022 0.000 2.662 92 F HA 0.813 5.340 4.527 0.000 0.000 0.312 92 F C -2.060 173.334 175.800 -0.678 0.000 1.113 92 F CA -2.212 55.405 58.000 -0.639 0.000 0.951 92 F CB 1.030 39.871 39.000 -0.266 0.000 1.344 92 F HN 0.305 nan 8.300 nan 0.000 0.462 93 I N 2.035 122.391 120.570 -0.357 0.000 2.466 93 I HA 0.824 4.994 4.170 0.000 0.000 0.289 93 I C -0.457 175.674 176.117 0.023 0.000 1.026 93 I CA -0.859 60.253 61.300 -0.314 0.000 1.078 93 I CB 1.547 39.456 38.000 -0.151 0.000 1.249 93 I HN 1.057 nan 8.210 nan 0.000 0.429 94 A N 6.787 129.588 122.820 -0.032 0.000 2.583 94 A HA 0.904 5.224 4.320 0.000 0.000 0.289 94 A C -2.992 174.594 177.584 0.004 0.000 1.151 94 A CA -1.642 50.473 52.037 0.129 0.000 0.695 94 A CB 1.523 20.680 19.000 0.263 0.000 1.290 94 A HN 0.373 nan 8.150 nan 0.000 0.419 95 P HA 0.258 nan 4.420 nan 0.000 0.269 95 P C -2.494 174.745 177.300 -0.103 0.000 1.215 95 P CA -0.696 62.383 63.100 -0.036 0.000 0.780 95 P CB -0.026 31.663 31.700 -0.019 0.000 0.898 96 P HA 0.029 nan 4.420 nan 0.000 0.272 96 P C 0.264 177.502 177.300 -0.105 0.000 1.223 96 P CA 0.661 63.706 63.100 -0.092 0.000 0.784 96 P CB -0.175 31.483 31.700 -0.070 0.000 0.923 97 N N -1.375 117.263 118.700 -0.104 0.000 2.783 97 N HA -0.130 4.610 4.740 0.000 0.000 0.247 97 N C 0.223 175.653 175.510 -0.133 0.000 1.089 97 N CA 1.201 54.192 53.050 -0.098 0.000 0.690 97 N CB -2.761 35.683 38.487 -0.073 0.000 0.991 97 N HN 0.910 nan 8.380 nan 0.000 0.552 98 T N -3.370 111.061 114.554 -0.205 0.000 2.927 98 T HA 0.680 5.030 4.350 0.000 0.000 0.281 98 T C -0.195 174.405 174.700 -0.166 0.000 0.998 98 T CA -0.561 61.343 62.100 -0.326 0.000 1.019 98 T CB 1.728 70.081 68.868 -0.859 0.000 1.061 98 T HN 0.448 nan 8.240 nan 0.000 0.518 99 Q N 0.862 120.616 119.800 -0.076 0.000 2.215 99 Q HA 0.393 4.734 4.340 0.000 0.000 0.256 99 Q C -0.137 175.887 176.000 0.041 0.000 0.972 99 Q CA -0.580 55.218 55.803 -0.008 0.000 0.889 99 Q CB 1.486 30.227 28.738 0.004 0.000 1.281 99 Q HN 0.810 nan 8.270 nan 0.000 0.456 100 T N 1.237 115.793 114.554 0.003 0.000 2.908 100 T HA 0.238 4.588 4.350 0.000 0.000 0.301 100 T C 0.597 175.287 174.700 -0.017 0.000 1.019 100 T CA 0.284 62.375 62.100 -0.015 0.000 1.152 100 T CB 0.343 69.190 68.868 -0.035 0.000 0.966 100 T HN 0.629 nan 8.240 nan 0.000 0.540 101 G N 1.944 110.717 108.800 -0.045 0.000 2.509 101 G HA2 0.411 4.371 3.960 0.000 0.000 0.269 101 G HA3 0.411 4.371 3.960 0.000 0.000 0.269 101 G C -0.113 174.726 174.900 -0.100 0.000 1.416 101 G CA -0.587 44.445 45.100 -0.113 0.000 1.052 101 G HN 0.641 nan 8.290 nan 0.000 0.542 102 E N -1.071 119.050 120.200 -0.131 0.000 2.415 102 E HA 0.414 4.764 4.350 0.000 0.000 0.262 102 E C 0.951 177.579 176.600 0.048 0.000 1.038 102 E CA 0.870 57.244 56.400 -0.044 0.000 0.921 102 E CB 0.734 30.390 29.700 -0.073 0.000 0.950 102 E HN 0.526 nan 8.360 nan 0.000 0.438 103 G N 1.426 110.248 108.800 0.036 0.000 2.630 103 G HA2 0.506 4.466 3.960 0.000 0.000 0.223 103 G HA3 0.506 4.466 3.960 0.000 0.000 0.223 103 G C 0.568 175.466 174.900 -0.002 0.000 1.434 103 G CA -0.087 45.015 45.100 0.004 0.000 1.057 103 G HN 0.884 nan 8.290 nan 0.000 0.570 104 G N -0.759 107.990 108.800 -0.084 0.000 2.596 104 G HA2 0.023 3.983 3.960 0.000 0.000 0.295 104 G HA3 0.023 3.983 3.960 0.000 0.000 0.295 104 G C 1.492 176.222 174.900 -0.283 0.000 1.240 104 G CA 1.001 45.999 45.100 -0.170 0.000 0.985 104 G HN 1.797 nan 8.290 nan 0.000 0.555 105 G N -1.381 107.199 108.800 -0.367 0.000 2.564 105 G HA2 0.072 4.032 3.960 0.000 0.000 0.216 105 G HA3 0.072 4.032 3.960 0.000 0.000 0.216 105 G C 1.245 175.678 174.900 -0.778 0.000 1.124 105 G CA 1.760 46.561 45.100 -0.498 0.000 0.764 105 G HN 0.610 nan 8.290 nan 0.000 0.550 106 Y N -1.161 118.942 120.300 -0.328 0.000 2.466 106 Y HA 0.307 4.857 4.550 0.000 0.000 0.272 106 Y C 1.085 176.860 175.900 -0.208 0.000 1.169 106 Y CA -1.473 56.471 58.100 -0.260 0.000 1.285 106 Y CB -0.226 38.208 38.460 -0.042 0.000 1.078 106 Y HN 0.161 nan 8.280 nan 0.000 0.523 107 F N -0.976 119.015 119.950 0.068 0.000 2.945 107 F HA -0.322 4.205 4.527 0.000 0.000 0.334 107 F C 1.709 177.433 175.800 -0.126 0.000 0.683 107 F CA 1.029 58.998 58.000 -0.052 0.000 1.044 107 F CB -1.810 37.150 39.000 -0.067 0.000 1.478 107 F HN 0.156 nan 8.300 nan 0.000 0.324 108 G N 0.208 109.029 108.800 0.035 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 0.713 175.507 174.900 -0.176 0.000 0.982 108 G CA 0.450 45.511 45.100 -0.065 0.000 0.662 108 G HN 1.088 nan 8.290 nan 0.000 0.527 109 I N -4.091 116.340 120.570 -0.233 0.000 4.187 109 I HA 0.564 4.734 4.170 0.000 0.000 0.326 109 I C 0.638 176.446 176.117 -0.515 0.000 1.302 109 I CA -0.562 60.453 61.300 -0.475 0.000 1.196 109 I CB 0.440 37.927 38.000 -0.855 0.000 1.095 109 I HN 0.041 nan 8.210 nan 0.000 0.411 110 Y N 2.890 122.935 120.300 -0.425 0.000 2.341 110 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 110 Y C -0.713 174.909 175.900 -0.464 0.000 1.014 110 Y CA -1.265 56.585 58.100 -0.416 0.000 1.111 110 Y CB 1.224 39.541 38.460 -0.238 0.000 1.194 110 Y HN 0.099 nan 8.280 nan 0.000 0.462 111 N N 7.397 125.430 118.700 -1.113 0.000 2.576 111 N HA 0.298 5.039 4.740 0.000 0.000 0.269 111 N C -2.417 172.500 175.510 -0.988 0.000 1.058 111 N CA -2.019 50.532 53.050 -0.831 0.000 0.860 111 N CB 1.682 39.871 38.487 -0.498 0.000 1.249 111 N HN 0.349 nan 8.380 nan 0.000 0.525 112 P HA -0.191 nan 4.420 nan 0.000 0.216 112 P C 1.234 178.331 177.300 -0.339 0.000 1.150 112 P CA 0.782 63.552 63.100 -0.550 0.000 0.843 112 P CB 0.342 31.869 31.700 -0.289 0.000 0.787 113 L N -1.009 120.042 121.223 -0.286 0.000 2.007 113 L HA -0.025 4.315 4.340 0.000 0.000 0.205 113 L C 1.237 178.005 176.870 -0.170 0.000 1.073 113 L CA 2.110 56.841 54.840 -0.182 0.000 0.744 113 L CB -2.011 39.965 42.059 -0.139 0.000 0.898 113 L HN 0.077 nan 8.230 nan 0.000 0.435 114 S N 0.138 115.722 115.700 -0.194 0.000 2.060 114 S HA 0.425 4.896 4.470 0.000 0.000 0.156 114 S C -2.430 172.057 174.600 -0.189 0.000 1.690 114 S CA -1.218 56.902 58.200 -0.134 0.000 1.238 114 S CB 0.597 63.758 63.200 -0.065 0.000 1.150 114 S HN 0.084 nan 8.310 nan 0.000 0.437 115 P HA 0.224 nan 4.420 nan 0.000 0.271 115 P C -1.033 176.190 177.300 -0.129 0.000 1.216 115 P CA -0.130 62.751 63.100 -0.366 0.000 0.771 115 P CB 0.189 31.686 31.700 -0.339 0.000 0.864 116 Y N 1.638 121.956 120.300 0.031 0.000 2.524 116 Y HA 0.704 5.254 4.550 0.000 0.000 0.344 116 Y C -2.505 173.521 175.900 0.211 0.000 1.012 116 Y CA -3.830 54.325 58.100 0.091 0.000 1.068 116 Y CB -0.010 38.495 38.460 0.075 0.000 1.249 116 Y HN 0.234 nan 8.280 nan 0.000 0.468 117 P HA 0.325 nan 4.420 nan 0.000 0.272 117 P C -1.125 176.454 177.300 0.466 0.000 1.230 117 P CA 0.218 63.474 63.100 0.259 0.000 0.788 117 P CB 0.946 32.736 31.700 0.150 0.000 0.949 118 F N -1.663 118.409 119.950 0.203 0.000 2.746 118 F HA 0.516 5.044 4.527 0.000 0.000 0.311 118 F C -2.188 173.704 175.800 0.152 0.000 1.135 118 F CA -1.266 56.864 58.000 0.217 0.000 0.954 118 F CB 0.483 39.678 39.000 0.324 0.000 1.276 118 F HN 0.052 nan 8.300 nan 0.000 0.440 119 V N 2.253 122.358 119.914 0.318 0.000 2.487 119 V HA 0.943 5.063 4.120 0.000 0.000 0.298 119 V C -0.289 176.016 176.094 0.352 0.000 1.028 119 V CA -0.175 62.251 62.300 0.211 0.000 0.860 119 V CB 1.036 32.943 31.823 0.139 0.000 0.991 119 V HN 1.308 nan 8.190 nan 0.000 0.427 120 A N 4.147 127.191 122.820 0.374 0.000 2.539 120 A HA 0.904 5.224 4.320 0.000 0.000 0.296 120 A C -1.325 176.424 177.584 0.274 0.000 1.073 120 A CA -0.592 51.650 52.037 0.342 0.000 0.700 120 A CB 2.186 21.424 19.000 0.397 0.000 1.296 120 A HN 0.606 nan 8.150 nan 0.000 0.405 121 V N 2.456 122.546 119.914 0.293 0.000 2.384 121 V HA 0.436 4.556 4.120 0.000 0.000 0.287 121 V C -0.031 176.066 176.094 0.005 0.000 1.020 121 V CA -0.339 62.073 62.300 0.187 0.000 0.850 121 V CB 1.190 33.209 31.823 0.327 0.000 0.987 121 V HN 1.018 nan 8.190 nan 0.000 0.436 122 E N 4.123 124.207 120.200 -0.193 0.000 2.212 122 E HA 0.667 5.017 4.350 0.000 0.000 0.270 122 E C -1.643 174.613 176.600 -0.573 0.000 0.956 122 E CA -0.750 55.451 56.400 -0.330 0.000 0.825 122 E CB 1.927 31.470 29.700 -0.261 0.000 1.167 122 E HN 0.402 nan 8.360 nan 0.000 0.400 123 F N 1.369 121.323 119.950 0.007 0.000 2.564 123 F HA 0.229 4.756 4.527 0.000 0.000 0.368 123 F C -0.360 175.509 175.800 0.115 0.000 1.127 123 F CA -0.912 57.193 58.000 0.175 0.000 1.170 123 F CB 1.252 40.294 39.000 0.071 0.000 1.397 123 F HN 0.422 nan 8.300 nan 0.000 0.493 124 D N 1.463 121.959 120.400 0.161 0.000 2.295 124 D HA 0.154 4.795 4.640 0.000 0.000 0.248 124 D C 1.060 177.354 176.300 -0.011 0.000 1.154 124 D CA 0.238 54.296 54.000 0.097 0.000 0.857 124 D CB 1.634 42.373 40.800 -0.102 0.000 1.117 124 D HN 0.580 nan 8.370 nan 0.000 0.468 125 T N 0.740 115.385 114.554 0.152 0.000 2.990 125 T HA 0.152 4.502 4.350 0.000 0.000 0.250 125 T C 0.519 175.294 174.700 0.125 0.000 1.041 125 T CA -0.311 61.853 62.100 0.108 0.000 1.010 125 T CB 0.085 69.074 68.868 0.202 0.000 1.003 125 T HN 0.227 nan 8.240 nan 0.000 0.499 126 F N 2.156 122.105 119.950 -0.002 0.000 2.495 126 F HA 0.638 5.165 4.527 0.000 0.000 0.327 126 F C -0.052 175.664 175.800 -0.140 0.000 1.103 126 F CA -1.800 56.163 58.000 -0.061 0.000 0.949 126 F CB 1.745 40.712 39.000 -0.055 0.000 1.142 126 F HN -0.151 nan 8.300 nan 0.000 0.457 127 R N 5.085 124.937 120.500 -1.082 0.000 2.235 127 R HA 0.316 4.656 4.340 0.000 0.000 0.338 127 R C -0.817 174.927 176.300 -0.927 0.000 1.087 127 R CA -0.222 55.412 56.100 -0.777 0.000 0.948 127 R CB -0.167 29.794 30.300 -0.564 0.000 1.099 127 R HN 0.817 nan 8.270 nan 0.000 0.483 128 N N 0.044 118.332 118.700 -0.686 0.000 2.364 128 N HA 0.014 4.754 4.740 0.000 0.000 0.264 128 N C 1.238 176.266 175.510 -0.802 0.000 1.263 128 N CA 0.105 52.639 53.050 -0.861 0.000 0.959 128 N CB 0.850 38.285 38.487 -1.754 0.000 1.204 128 N HN 0.559 nan 8.380 nan 0.000 0.550 129 T N -2.639 111.497 114.554 -0.697 0.000 2.897 129 T HA -0.159 4.191 4.350 0.000 0.000 0.271 129 T C 1.085 175.683 174.700 -0.171 0.000 1.084 129 T CA 1.158 63.070 62.100 -0.313 0.000 1.123 129 T CB -0.427 68.375 68.868 -0.111 0.000 0.865 129 T HN 0.789 nan 8.240 nan 0.000 0.496 130 W N 0.718 121.995 121.300 -0.038 0.000 3.239 130 W HA 0.577 5.237 4.660 0.000 0.000 0.348 130 W C -0.741 175.768 176.519 -0.018 0.000 1.183 130 W CA -1.432 55.897 57.345 -0.028 0.000 1.819 130 W CB -0.100 29.343 29.460 -0.030 0.000 1.091 130 W HN -0.106 nan 8.180 nan 0.000 0.629 131 D N 2.472 122.771 120.400 -0.168 0.000 2.217 131 D HA 0.330 4.970 4.640 0.000 0.000 0.248 131 D C -1.975 174.310 176.300 -0.024 0.000 1.008 131 D CA -1.590 52.405 54.000 -0.009 0.000 0.914 131 D CB 1.974 42.745 40.800 -0.048 0.000 1.182 131 D HN -0.143 nan 8.370 nan 0.000 0.451 132 P HA 0.134 nan 4.420 nan 0.000 0.301 132 P C -0.454 176.871 177.300 0.042 0.000 1.309 132 P CA -0.635 62.450 63.100 -0.024 0.000 0.782 132 P CB 0.835 32.483 31.700 -0.087 0.000 1.282 133 Q N 0.438 120.249 119.800 0.019 0.000 2.326 133 Q HA 0.028 4.368 4.340 0.000 0.000 0.314 133 Q C -0.574 175.473 176.000 0.079 0.000 1.091 133 Q CA 0.369 56.177 55.803 0.008 0.000 0.974 133 Q CB -0.151 28.583 28.738 -0.006 0.000 1.220 133 Q HN 0.301 nan 8.270 nan 0.000 0.398 134 I N 1.211 121.755 120.570 -0.043 0.000 2.750 134 I HA 0.638 4.808 4.170 0.000 0.000 0.308 134 I C -2.573 173.418 176.117 -0.209 0.000 1.016 134 I CA -2.933 58.281 61.300 -0.142 0.000 1.098 134 I CB 0.868 38.743 38.000 -0.209 0.000 1.279 134 I HN 0.483 nan 8.210 nan 0.000 0.454 135 P HA 0.380 nan 4.420 nan 0.000 0.276 135 P C -1.318 175.626 177.300 -0.594 0.000 1.252 135 P CA -0.053 62.681 63.100 -0.610 0.000 0.802 135 P CB 0.410 31.498 31.700 -1.020 0.000 1.035 136 H N -1.341 117.595 119.070 -0.225 0.000 3.064 136 H HA 0.494 5.050 4.556 0.000 0.000 0.352 136 H C -1.238 174.337 175.328 0.412 0.000 1.260 136 H CA -0.931 55.181 56.048 0.107 0.000 1.160 136 H CB 0.546 30.350 29.762 0.069 0.000 1.879 136 H HN 0.149 nan 8.280 nan 0.000 0.544 137 I N 1.232 122.158 120.570 0.593 0.000 2.499 137 I HA 0.539 4.710 4.170 0.000 0.000 0.296 137 I C 0.581 176.831 176.117 0.223 0.000 0.992 137 I CA -0.351 61.086 61.300 0.227 0.000 1.297 137 I CB 1.763 39.815 38.000 0.086 0.000 1.410 137 I HN 0.778 nan 8.210 nan 0.000 0.507 138 G N 5.412 114.266 108.800 0.090 0.000 2.706 138 G HA2 0.660 4.620 3.960 0.000 0.000 0.297 138 G HA3 0.660 4.620 3.960 0.000 0.000 0.297 138 G C -1.254 173.692 174.900 0.076 0.000 1.403 138 G CA -0.515 44.657 45.100 0.120 0.000 0.954 138 G HN 0.442 nan 8.290 nan 0.000 0.500 139 I N 1.984 122.609 120.570 0.092 0.000 2.330 139 I HA 0.273 4.443 4.170 0.000 0.000 0.289 139 I C -0.962 175.220 176.117 0.109 0.000 1.001 139 I CA -0.722 60.644 61.300 0.110 0.000 1.193 139 I CB 1.671 39.736 38.000 0.109 0.000 1.345 139 I HN 0.249 nan 8.210 nan 0.000 0.461 140 D N 6.598 127.083 120.400 0.141 0.000 2.256 140 D HA 0.436 5.076 4.640 0.000 0.000 0.246 140 D C -0.603 175.714 176.300 0.028 0.000 1.042 140 D CA -0.247 53.827 54.000 0.123 0.000 0.841 140 D CB 2.919 43.882 40.800 0.272 0.000 1.223 140 D HN 0.041 nan 8.370 nan 0.000 0.470 141 V N 3.449 123.295 119.914 -0.113 0.000 2.380 141 V HA 0.206 4.326 4.120 0.000 0.000 0.286 141 V C 0.387 176.222 176.094 -0.432 0.000 1.015 141 V CA -0.805 61.355 62.300 -0.233 0.000 0.834 141 V CB 1.012 32.771 31.823 -0.105 0.000 1.009 141 V HN 0.535 nan 8.190 nan 0.000 0.428 142 N N 1.791 119.941 118.700 -0.916 0.000 2.857 142 N HA -0.184 4.556 4.740 0.000 0.000 0.242 142 N C 0.294 175.471 175.510 -0.554 0.000 0.983 142 N CA 1.806 54.337 53.050 -0.866 0.000 0.934 142 N CB -0.685 37.606 38.487 -0.326 0.000 1.115 142 N HN 1.056 nan 8.380 nan 0.000 0.593 143 S N -2.748 112.680 115.700 -0.453 0.000 2.596 143 S HA 0.582 5.052 4.470 0.000 0.000 0.270 143 S C 0.389 174.959 174.600 -0.050 0.000 1.155 143 S CA -0.451 57.604 58.200 -0.243 0.000 0.827 143 S CB 2.054 65.073 63.200 -0.302 0.000 1.130 143 S HN -0.172 nan 8.310 nan 0.000 0.467 144 V N 1.288 121.082 119.914 -0.201 0.000 3.623 144 V HA 0.267 4.387 4.120 0.000 0.000 0.271 144 V C 0.790 176.799 176.094 -0.142 0.000 1.248 144 V CA 0.566 62.841 62.300 -0.042 0.000 1.156 144 V CB -0.661 31.097 31.823 -0.108 0.000 0.870 144 V HN 0.737 nan 8.190 nan 0.000 0.453 145 I N 0.805 121.216 120.570 -0.266 0.000 2.276 145 I HA 0.326 4.496 4.170 0.000 0.000 0.290 145 I C 0.514 176.621 176.117 -0.017 0.000 1.109 145 I CA -0.087 61.130 61.300 -0.138 0.000 1.229 145 I CB 0.403 38.284 38.000 -0.199 0.000 1.452 145 I HN 0.062 nan 8.210 nan 0.000 0.497 146 S N 4.309 120.051 115.700 0.069 0.000 2.571 146 S HA -0.083 4.387 4.470 0.000 0.000 0.298 146 S C 1.613 176.228 174.600 0.025 0.000 1.280 146 S CA 0.507 58.743 58.200 0.061 0.000 1.052 146 S CB 0.897 64.144 63.200 0.078 0.000 0.799 146 S HN 0.835 nan 8.310 nan 0.000 0.501 147 T N -0.196 114.373 114.554 0.026 0.000 2.937 147 T HA 0.158 4.508 4.350 0.000 0.000 0.260 147 T C 0.409 175.122 174.700 0.022 0.000 1.051 147 T CA 0.578 62.688 62.100 0.017 0.000 1.141 147 T CB 0.002 68.882 68.868 0.020 0.000 0.879 147 T HN 0.356 nan 8.240 nan 0.000 0.459 148 K N 0.156 120.575 120.400 0.033 0.000 2.426 148 K HA 0.718 5.038 4.320 0.000 0.000 0.251 148 K C -1.368 175.248 176.600 0.027 0.000 0.941 148 K CA -0.394 55.913 56.287 0.033 0.000 0.808 148 K CB 2.617 35.148 32.500 0.051 0.000 1.265 148 K HN 0.065 nan 8.250 nan 0.000 0.432 149 T N 0.995 115.556 114.554 0.011 0.000 2.933 149 T HA 0.616 4.966 4.350 0.000 0.000 0.305 149 T C -1.908 172.819 174.700 0.046 0.000 1.092 149 T CA -0.595 61.496 62.100 -0.016 0.000 1.008 149 T CB 1.498 70.268 68.868 -0.164 0.000 1.102 149 T HN 0.269 nan 8.240 nan 0.000 0.469 150 V N 5.913 125.898 119.914 0.119 0.000 2.668 150 V HA 0.687 4.807 4.120 0.000 0.000 0.304 150 V C -2.610 173.636 176.094 0.254 0.000 1.071 150 V CA -2.283 60.123 62.300 0.177 0.000 0.894 150 V CB 2.601 34.546 31.823 0.205 0.000 1.008 150 V HN 0.683 nan 8.190 nan 0.000 0.425 151 P HA 0.419 nan 4.420 nan 0.000 0.278 151 P C -1.358 176.030 177.300 0.147 0.000 1.238 151 P CA -0.013 63.180 63.100 0.155 0.000 0.794 151 P CB 1.012 32.770 31.700 0.097 0.000 0.955 152 F N -1.764 118.110 119.950 -0.126 0.000 2.631 152 F HA 0.589 5.116 4.527 0.000 0.000 0.308 152 F C -1.097 174.573 175.800 -0.216 0.000 1.097 152 F CA -0.979 56.682 58.000 -0.566 0.000 0.952 152 F CB 0.894 39.269 39.000 -1.042 0.000 1.307 152 F HN 0.021 nan 8.300 nan 0.000 0.450 153 T N 4.335 118.918 114.554 0.048 0.000 2.733 153 T HA 0.434 4.784 4.350 0.000 0.000 0.294 153 T C -0.545 174.169 174.700 0.024 0.000 0.956 153 T CA -0.314 61.806 62.100 0.034 0.000 0.987 153 T CB 0.820 69.755 68.868 0.112 0.000 0.920 153 T HN 0.725 nan 8.240 nan 0.000 0.470 154 L N 3.655 124.854 121.223 -0.041 0.000 2.416 154 L HA 0.286 4.626 4.340 0.000 0.000 0.272 154 L C 0.206 176.864 176.870 -0.353 0.000 1.161 154 L CA -0.063 54.727 54.840 -0.083 0.000 0.845 154 L CB 0.527 42.652 42.059 0.110 0.000 1.119 154 L HN 0.498 nan 8.230 nan 0.000 0.464 155 D N 3.624 123.616 120.400 -0.680 0.000 2.494 155 D HA 0.070 4.710 4.640 0.000 0.000 0.217 155 D C -0.179 176.066 176.300 -0.091 0.000 1.153 155 D CA -0.219 53.554 54.000 -0.379 0.000 0.954 155 D CB -0.159 40.410 40.800 -0.386 0.000 1.034 155 D HN 0.450 nan 8.370 nan 0.000 0.518 156 N N 2.836 121.504 118.700 -0.054 0.000 2.315 156 N HA 0.016 4.757 4.740 0.000 0.000 0.270 156 N C 1.410 176.927 175.510 0.011 0.000 1.329 156 N CA 1.561 54.608 53.050 -0.005 0.000 0.860 156 N CB 0.370 38.845 38.487 -0.020 0.000 1.095 156 N HN 0.729 nan 8.380 nan 0.000 0.487 157 G N 1.823 110.646 108.800 0.038 0.000 2.245 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 157 G C 0.640 175.578 174.900 0.063 0.000 0.985 157 G CA 0.595 45.717 45.100 0.037 0.000 0.625 157 G HN 0.906 nan 8.290 nan 0.000 0.536 158 G N -0.636 108.212 108.800 0.079 0.000 2.653 158 G HA2 0.533 4.493 3.960 0.000 0.000 0.265 158 G HA3 0.533 4.493 3.960 0.000 0.000 0.265 158 G C 0.159 175.143 174.900 0.139 0.000 1.237 158 G CA -0.366 44.794 45.100 0.100 0.000 0.946 158 G HN 0.628 nan 8.290 nan 0.000 0.522 159 I N 0.491 121.129 120.570 0.115 0.000 2.428 159 I HA 0.496 4.667 4.170 0.000 0.000 0.296 159 I C 0.461 176.564 176.117 -0.024 0.000 0.985 159 I CA -0.544 60.779 61.300 0.039 0.000 1.260 159 I CB 1.790 39.792 38.000 0.004 0.000 1.389 159 I HN 0.496 nan 8.210 nan 0.000 0.484 160 A N 6.056 128.681 122.820 -0.326 0.000 2.355 160 A HA 0.651 4.971 4.320 0.000 0.000 0.317 160 A C -0.945 176.178 177.584 -0.769 0.000 1.094 160 A CA -0.750 50.817 52.037 -0.783 0.000 0.764 160 A CB 0.910 19.039 19.000 -1.452 0.000 1.230 160 A HN 0.683 nan 8.150 nan 0.000 0.448 161 N N 0.872 119.182 118.700 -0.651 0.000 2.392 161 N HA 0.559 5.299 4.740 0.000 0.000 0.283 161 N C -1.175 173.991 175.510 -0.573 0.000 1.003 161 N CA -0.210 52.544 53.050 -0.494 0.000 0.892 161 N CB 1.992 40.298 38.487 -0.302 0.000 1.193 161 N HN 0.320 nan 8.380 nan 0.000 0.487 162 V N 1.788 121.313 119.914 -0.648 0.000 2.604 162 V HA 0.500 4.620 4.120 0.000 0.000 0.305 162 V C -0.266 175.528 176.094 -0.500 0.000 1.043 162 V CA -0.773 61.133 62.300 -0.657 0.000 0.888 162 V CB 2.313 33.483 31.823 -1.088 0.000 0.995 162 V HN 0.292 nan 8.190 nan 0.000 0.429 163 V N 5.979 125.716 119.914 -0.295 0.000 2.443 163 V HA 0.528 4.648 4.120 0.000 0.000 0.293 163 V C -0.475 175.532 176.094 -0.146 0.000 1.021 163 V CA -0.284 61.896 62.300 -0.201 0.000 0.848 163 V CB 1.676 33.398 31.823 -0.168 0.000 0.998 163 V HN 0.686 nan 8.190 nan 0.000 0.424 164 I N 4.851 125.371 120.570 -0.085 0.000 2.389 164 I HA 0.550 4.721 4.170 0.000 0.000 0.288 164 I C -0.241 175.848 176.117 -0.045 0.000 0.999 164 I CA -0.525 60.775 61.300 -0.000 0.000 1.129 164 I CB 1.804 39.901 38.000 0.162 0.000 1.288 164 I HN 0.485 nan 8.210 nan 0.000 0.444 165 K N 5.671 125.941 120.400 -0.217 0.000 2.378 165 K HA 0.444 4.764 4.320 0.000 0.000 0.252 165 K C -1.918 174.571 176.600 -0.185 0.000 0.931 165 K CA -0.700 55.410 56.287 -0.296 0.000 0.794 165 K CB 2.149 34.334 32.500 -0.526 0.000 1.181 165 K HN 0.469 nan 8.250 nan 0.000 0.425 166 Y N 2.628 122.601 120.300 -0.544 0.000 2.326 166 Y HA 0.292 4.842 4.550 0.000 0.000 0.329 166 Y C -1.413 174.310 175.900 -0.294 0.000 0.973 166 Y CA -1.045 56.755 58.100 -0.500 0.000 1.162 166 Y CB 1.448 39.259 38.460 -1.081 0.000 1.147 166 Y HN 0.624 nan 8.280 nan 0.000 0.456 167 D N 4.495 124.446 120.400 -0.749 0.000 2.373 167 D HA 0.454 5.094 4.640 0.000 0.000 0.227 167 D C 0.642 176.488 176.300 -0.756 0.000 1.091 167 D CA 0.259 53.932 54.000 -0.544 0.000 0.840 167 D CB 1.686 42.303 40.800 -0.305 0.000 1.060 167 D HN 0.711 nan 8.370 nan 0.000 0.502 168 A N 2.946 125.488 122.820 -0.463 0.000 1.933 168 A HA -0.162 4.158 4.320 0.000 0.000 0.218 168 A C 2.132 179.626 177.584 -0.151 0.000 1.175 168 A CA 1.929 53.835 52.037 -0.220 0.000 0.628 168 A CB -0.691 18.339 19.000 0.051 0.000 0.814 168 A HN 0.625 nan 8.150 nan 0.000 0.444 169 S N -0.336 115.282 115.700 -0.137 0.000 2.382 169 S HA -0.166 4.304 4.470 0.000 0.000 0.228 169 S C 1.769 176.304 174.600 -0.108 0.000 1.027 169 S CA 2.026 60.170 58.200 -0.093 0.000 0.991 169 S CB -1.074 62.078 63.200 -0.079 0.000 0.823 169 S HN 0.849 nan 8.310 nan 0.000 0.469 170 T N -2.184 112.272 114.554 -0.163 0.000 3.001 170 T HA 0.363 4.713 4.350 0.000 0.000 0.251 170 T C 0.515 175.124 174.700 -0.153 0.000 1.040 170 T CA 0.029 62.042 62.100 -0.144 0.000 0.985 170 T CB -0.472 68.302 68.868 -0.156 0.000 1.011 170 T HN 0.436 nan 8.240 nan 0.000 0.509 171 K N 0.674 120.931 120.400 -0.239 0.000 3.209 171 K HA -0.118 4.202 4.320 0.000 0.000 0.289 171 K C -0.509 176.019 176.600 -0.119 0.000 1.191 171 K CA 0.460 56.645 56.287 -0.172 0.000 0.851 171 K CB -2.009 30.500 32.500 0.016 0.000 1.242 171 K HN 0.567 nan 8.250 nan 0.000 0.480 172 I N 1.674 122.097 120.570 -0.245 0.000 2.342 172 I HA 0.139 4.309 4.170 0.000 0.000 0.291 172 I C 0.067 176.180 176.117 -0.006 0.000 1.010 172 I CA -0.905 60.327 61.300 -0.114 0.000 1.308 172 I CB 0.815 38.697 38.000 -0.198 0.000 1.400 172 I HN -0.013 nan 8.210 nan 0.000 0.488 173 L N 8.752 130.094 121.223 0.198 0.000 2.276 173 L HA 0.402 4.742 4.340 0.000 0.000 0.286 173 L C -0.593 176.457 176.870 0.299 0.000 1.024 173 L CA -0.004 55.036 54.840 0.333 0.000 0.826 173 L CB 0.321 42.597 42.059 0.362 0.000 1.211 173 L HN 0.590 nan 8.230 nan 0.000 0.422 174 H N 3.427 122.533 119.070 0.060 0.000 2.489 174 H HA 0.765 5.321 4.556 0.000 0.000 0.343 174 H C -0.747 174.622 175.328 0.068 0.000 1.086 174 H CA -1.276 54.803 56.048 0.053 0.000 1.198 174 H CB 1.684 31.454 29.762 0.014 0.000 1.490 174 H HN 0.478 nan 8.280 nan 0.000 0.504 175 V N 1.923 121.907 119.914 0.116 0.000 2.715 175 V HA 0.739 4.859 4.120 0.000 0.000 0.310 175 V C -1.026 175.102 176.094 0.057 0.000 1.054 175 V CA -0.746 61.591 62.300 0.063 0.000 0.928 175 V CB 1.685 33.590 31.823 0.137 0.000 1.007 175 V HN 0.667 nan 8.190 nan 0.000 0.437 176 V N 5.533 125.449 119.914 0.003 0.000 2.588 176 V HA 0.605 4.725 4.120 0.000 0.000 0.304 176 V C -0.676 175.390 176.094 -0.047 0.000 1.042 176 V CA -0.491 61.806 62.300 -0.005 0.000 0.877 176 V CB 1.491 33.282 31.823 -0.052 0.000 0.996 176 V HN 0.981 nan 8.190 nan 0.000 0.425 177 L N 6.121 127.336 121.223 -0.014 0.000 2.356 177 L HA 0.870 5.210 4.340 0.000 0.000 0.277 177 L C -0.860 175.900 176.870 -0.182 0.000 0.996 177 L CA -0.085 54.664 54.840 -0.151 0.000 0.822 177 L CB 1.838 43.841 42.059 -0.093 0.000 1.256 177 L HN 0.472 nan 8.230 nan 0.000 0.413 178 V N 5.140 124.816 119.914 -0.397 0.000 2.686 178 V HA 0.456 4.576 4.120 0.000 0.000 0.306 178 V C -0.962 174.859 176.094 -0.455 0.000 1.065 178 V CA -0.385 61.739 62.300 -0.294 0.000 0.894 178 V CB 1.723 33.436 31.823 -0.183 0.000 1.004 178 V HN 0.518 nan 8.190 nan 0.000 0.424 179 F N 6.140 126.084 119.950 -0.010 0.000 2.300 179 F HA 0.408 4.935 4.527 0.000 0.000 0.364 179 F C -1.044 174.747 175.800 -0.016 0.000 1.090 179 F CA -2.289 55.704 58.000 -0.012 0.000 1.200 179 F CB 1.427 40.472 39.000 0.074 0.000 1.493 179 F HN 0.365 nan 8.300 nan 0.000 0.518 180 P HA -0.224 nan 4.420 nan 0.000 0.217 180 P C 1.433 178.772 177.300 0.065 0.000 1.151 180 P CA 1.478 64.603 63.100 0.042 0.000 0.849 180 P CB 0.330 32.031 31.700 0.001 0.000 0.787 181 S N -0.552 115.202 115.700 0.091 0.000 2.423 181 S HA -0.003 4.467 4.470 0.000 0.000 0.231 181 S C 1.870 176.510 174.600 0.066 0.000 1.014 181 S CA 0.897 59.138 58.200 0.068 0.000 0.965 181 S CB -0.549 62.690 63.200 0.065 0.000 0.785 181 S HN 0.196 nan 8.310 nan 0.000 0.495 182 L N -0.404 120.879 121.223 0.101 0.000 2.638 182 L HA 0.320 4.660 4.340 0.000 0.000 0.232 182 L C 1.641 178.555 176.870 0.074 0.000 1.099 182 L CA 0.339 55.227 54.840 0.081 0.000 0.883 182 L CB -0.307 41.806 42.059 0.090 0.000 1.136 182 L HN 0.407 nan 8.230 nan 0.000 0.492 183 G N 1.544 110.392 108.800 0.080 0.000 2.168 183 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 183 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 183 G C 0.416 175.332 174.900 0.025 0.000 0.997 183 G CA 0.593 45.718 45.100 0.041 0.000 0.708 183 G HN 0.424 nan 8.290 nan 0.000 0.520 184 T N -1.168 113.429 114.554 0.071 0.000 2.889 184 T HA 0.722 5.073 4.350 0.000 0.000 0.291 184 T C 0.133 174.767 174.700 -0.110 0.000 0.995 184 T CA -0.657 61.428 62.100 -0.025 0.000 1.092 184 T CB 2.192 71.101 68.868 0.069 0.000 0.954 184 T HN 0.558 nan 8.240 nan 0.000 0.506 185 I N 2.423 122.800 120.570 -0.321 0.000 2.498 185 I HA 0.421 4.591 4.170 0.000 0.000 0.290 185 I C -1.251 174.608 176.117 -0.431 0.000 1.032 185 I CA -1.179 59.968 61.300 -0.256 0.000 1.073 185 I CB 1.742 39.665 38.000 -0.127 0.000 1.251 185 I HN 0.646 nan 8.210 nan 0.000 0.426 186 Y N 3.043 123.383 120.300 0.067 0.000 2.409 186 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 186 Y C 0.262 176.203 175.900 0.069 0.000 0.973 186 Y CA -0.777 57.385 58.100 0.104 0.000 1.064 186 Y CB 2.360 40.917 38.460 0.163 0.000 1.207 186 Y HN 0.400 nan 8.280 nan 0.000 0.452 187 T N 4.655 119.342 114.554 0.221 0.000 2.893 187 T HA 0.773 5.123 4.350 0.000 0.000 0.293 187 T C -1.605 173.190 174.700 0.159 0.000 1.027 187 T CA -0.530 61.663 62.100 0.154 0.000 0.988 187 T CB 0.849 69.779 68.868 0.103 0.000 1.043 187 T HN 0.677 nan 8.240 nan 0.000 0.461 188 I N 2.753 123.410 120.570 0.145 0.000 2.841 188 I HA 0.768 4.938 4.170 0.000 0.000 0.298 188 I C -1.684 174.516 176.117 0.137 0.000 1.304 188 I CA -0.609 60.771 61.300 0.133 0.000 1.019 188 I CB 1.835 39.914 38.000 0.133 0.000 1.282 188 I HN 0.907 nan 8.210 nan 0.000 0.432 189 A N 4.379 127.269 122.820 0.116 0.000 2.606 189 A HA 0.809 5.129 4.320 0.000 0.000 0.293 189 A C -1.943 175.694 177.584 0.088 0.000 1.082 189 A CA -0.378 51.731 52.037 0.121 0.000 0.685 189 A CB 2.019 21.078 19.000 0.097 0.000 1.284 189 A HN 0.699 nan 8.150 nan 0.000 0.408 190 D N -0.516 119.940 120.400 0.093 0.000 2.639 190 D HA 0.504 5.144 4.640 0.000 0.000 0.271 190 D C -1.421 174.928 176.300 0.082 0.000 1.254 190 D CA -0.315 53.730 54.000 0.074 0.000 0.810 190 D CB 1.224 42.072 40.800 0.079 0.000 1.351 190 D HN 0.473 nan 8.370 nan 0.000 0.427 191 I N 1.488 122.096 120.570 0.062 0.000 2.315 191 I HA 0.436 4.606 4.170 0.000 0.000 0.291 191 I C -0.506 175.669 176.117 0.096 0.000 1.006 191 I CA -0.668 60.673 61.300 0.069 0.000 1.265 191 I CB 1.347 39.366 38.000 0.032 0.000 1.387 191 I HN 0.064 nan 8.210 nan 0.000 0.475 192 V N 5.221 125.234 119.914 0.165 0.000 2.577 192 V HA 0.252 4.372 4.120 0.000 0.000 0.303 192 V C -0.527 175.673 176.094 0.177 0.000 1.042 192 V CA -0.668 61.721 62.300 0.148 0.000 0.872 192 V CB 2.169 34.083 31.823 0.151 0.000 0.998 192 V HN 0.609 nan 8.190 nan 0.000 0.423 193 D N 4.175 124.624 120.400 0.081 0.000 2.485 193 D HA 0.329 4.969 4.640 0.000 0.000 0.221 193 D C 1.122 177.417 176.300 -0.009 0.000 1.112 193 D CA -0.176 53.857 54.000 0.055 0.000 0.911 193 D CB 1.220 42.019 40.800 -0.002 0.000 1.019 193 D HN 0.461 nan 8.370 nan 0.000 0.516 194 L N 2.862 124.079 121.223 -0.010 0.000 2.043 194 L HA -0.184 4.156 4.340 0.000 0.000 0.212 194 L C 2.424 179.204 176.870 -0.151 0.000 1.075 194 L CA 1.051 55.853 54.840 -0.062 0.000 0.752 194 L CB -0.282 41.736 42.059 -0.068 0.000 0.891 194 L HN 0.339 nan 8.230 nan 0.000 0.432 195 K N -0.074 120.134 120.400 -0.320 0.000 2.209 195 K HA -0.238 4.082 4.320 0.000 0.000 0.204 195 K C 2.104 178.391 176.600 -0.522 0.000 1.048 195 K CA 1.276 57.089 56.287 -0.791 0.000 0.940 195 K CB 0.134 32.194 32.500 -0.733 0.000 0.729 195 K HN 0.143 nan 8.250 nan 0.000 0.451 196 Q N -0.568 119.082 119.800 -0.251 0.000 2.398 196 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 196 Q C 1.570 177.527 176.000 -0.071 0.000 0.932 196 Q CA 0.732 56.448 55.803 -0.145 0.000 0.916 196 Q CB 0.825 29.508 28.738 -0.093 0.000 1.024 196 Q HN 0.336 nan 8.270 nan 0.000 0.504 197 V N -4.092 115.794 119.914 -0.046 0.000 3.359 197 V HA 0.383 4.503 4.120 0.000 0.000 0.245 197 V C 0.500 176.633 176.094 0.066 0.000 1.247 197 V CA -0.037 62.264 62.300 0.001 0.000 1.145 197 V CB 0.178 31.991 31.823 -0.017 0.000 0.906 197 V HN -0.002 nan 8.190 nan 0.000 0.464 198 L N 1.972 123.262 121.223 0.112 0.000 2.322 198 L HA 0.641 4.982 4.340 0.000 0.000 0.269 198 L C -2.406 174.710 176.870 0.410 0.000 1.012 198 L CA -2.095 52.874 54.840 0.215 0.000 0.815 198 L CB 2.250 44.431 42.059 0.202 0.000 1.295 198 L HN 0.024 nan 8.230 nan 0.000 0.438 199 P HA 0.154 nan 4.420 nan 0.000 0.276 199 P C -0.145 177.253 177.300 0.164 0.000 1.261 199 P CA -0.399 62.887 63.100 0.310 0.000 0.800 199 P CB 0.970 32.740 31.700 0.118 0.000 1.066 200 E N -0.372 119.566 120.200 -0.436 0.000 2.070 200 E HA -0.086 4.264 4.350 0.000 0.000 0.197 200 E C 0.295 176.679 176.600 -0.361 0.000 1.004 200 E CA 1.322 57.140 56.400 -0.970 0.000 0.805 200 E CB -0.158 28.970 29.700 -0.954 0.000 0.744 200 E HN 0.350 nan 8.360 nan 0.000 0.451 201 S N 0.083 115.667 115.700 -0.193 0.000 2.475 201 S HA 0.415 4.885 4.470 0.000 0.000 0.298 201 S C -0.297 174.279 174.600 -0.041 0.000 1.119 201 S CA -0.811 57.334 58.200 -0.090 0.000 1.085 201 S CB 1.783 64.931 63.200 -0.085 0.000 1.028 201 S HN 0.174 nan 8.310 nan 0.000 0.489 202 V N 1.441 121.340 119.914 -0.024 0.000 3.156 202 V HA 0.687 4.807 4.120 0.000 0.000 0.310 202 V C -0.895 175.153 176.094 -0.076 0.000 1.234 202 V CA -1.174 61.103 62.300 -0.039 0.000 1.065 202 V CB 1.705 33.516 31.823 -0.019 0.000 1.088 202 V HN 0.792 nan 8.190 nan 0.000 0.451 203 N N -0.562 118.056 118.700 -0.136 0.000 2.319 203 N HA 0.784 5.524 4.740 0.000 0.000 0.305 203 N C -1.179 174.121 175.510 -0.351 0.000 1.103 203 N CA -0.695 52.245 53.050 -0.182 0.000 0.815 203 N CB 2.485 40.866 38.487 -0.177 0.000 1.288 203 N HN 0.917 nan 8.380 nan 0.000 0.493 204 V N -1.389 118.321 119.914 -0.339 0.000 2.769 204 V HA 1.051 5.172 4.120 0.000 0.000 0.312 204 V C 0.250 176.069 176.094 -0.459 0.000 1.061 204 V CA -0.355 61.636 62.300 -0.516 0.000 0.931 204 V CB 1.067 32.670 31.823 -0.365 0.000 1.010 204 V HN 0.849 nan 8.190 nan 0.000 0.433 205 G N 2.009 110.245 108.800 -0.940 0.000 2.348 205 G HA2 0.582 4.543 3.960 0.000 0.000 0.296 205 G HA3 0.582 4.543 3.960 0.000 0.000 0.296 205 G C -1.957 172.378 174.900 -0.941 0.000 1.258 205 G CA -0.675 43.939 45.100 -0.809 0.000 0.868 205 G HN 0.776 nan 8.290 nan 0.000 0.488 206 F N -0.079 119.809 119.950 -0.104 0.000 2.579 206 F HA 0.873 5.400 4.527 0.000 0.000 0.324 206 F C 0.527 176.393 175.800 0.110 0.000 1.058 206 F CA -0.800 57.201 58.000 0.001 0.000 0.944 206 F CB 2.626 41.462 39.000 -0.274 0.000 1.245 206 F HN 0.569 nan 8.300 nan 0.000 0.477 207 S N 0.658 116.448 115.700 0.150 0.000 2.533 207 S HA 0.893 5.363 4.470 0.000 0.000 0.271 207 S C -1.476 173.075 174.600 -0.082 0.000 1.143 207 S CA -0.235 57.932 58.200 -0.055 0.000 0.891 207 S CB 1.327 64.328 63.200 -0.332 0.000 1.105 207 S HN 1.146 nan 8.310 nan 0.000 0.468 208 A N 2.054 124.806 122.820 -0.114 0.000 2.593 208 A HA 1.058 5.378 4.320 0.000 0.000 0.290 208 A C -0.890 176.578 177.584 -0.194 0.000 1.126 208 A CA -0.263 51.633 52.037 -0.235 0.000 0.695 208 A CB 1.251 19.987 19.000 -0.439 0.000 1.290 208 A HN 1.953 nan 8.150 nan 0.000 0.414 209 A N -0.295 122.361 122.820 -0.273 0.000 2.605 209 A HA 0.838 5.159 4.320 0.000 0.000 0.294 209 A C -0.257 177.312 177.584 -0.025 0.000 1.062 209 A CA 0.220 52.196 52.037 -0.102 0.000 0.682 209 A CB 0.800 19.784 19.000 -0.027 0.000 1.278 209 A HN 2.120 nan 8.150 nan 0.000 0.410 210 T N -0.870 113.721 114.554 0.062 0.000 2.937 210 T HA 0.724 5.074 4.350 0.000 0.000 0.283 210 T C 0.825 175.559 174.700 0.056 0.000 1.012 210 T CA -0.088 62.104 62.100 0.153 0.000 0.997 210 T CB 1.011 70.007 68.868 0.213 0.000 1.136 210 T HN 1.995 nan 8.240 nan 0.000 0.551 211 G N 0.463 109.316 108.800 0.089 0.000 2.187 211 G HA2 0.211 4.171 3.960 0.000 0.000 0.239 211 G HA3 0.211 4.171 3.960 0.000 0.000 0.239 211 G C -0.248 174.602 174.900 -0.084 0.000 1.200 211 G CA -0.087 45.017 45.100 0.007 0.000 0.888 211 G HN 0.969 nan 8.290 nan 0.000 0.482 212 D N 2.351 122.638 120.400 -0.188 0.000 2.302 212 D HA 0.290 4.930 4.640 0.000 0.000 0.248 212 D C -1.002 175.091 176.300 -0.344 0.000 1.094 212 D CA -1.560 52.285 54.000 -0.259 0.000 0.897 212 D CB 1.397 42.076 40.800 -0.202 0.000 1.200 212 D HN 0.072 nan 8.370 nan 0.000 0.429 213 P HA -0.190 nan 4.420 nan 0.000 0.216 213 P C 1.200 178.348 177.300 -0.254 0.000 1.150 213 P CA 1.290 63.971 63.100 -0.699 0.000 0.843 213 P CB -0.027 31.286 31.700 -0.645 0.000 0.787 214 S N -1.034 114.562 115.700 -0.173 0.000 2.440 214 S HA -0.098 4.372 4.470 0.000 0.000 0.238 214 S C 2.145 176.728 174.600 -0.029 0.000 1.010 214 S CA 1.365 59.519 58.200 -0.076 0.000 0.972 214 S CB -1.750 61.412 63.200 -0.063 0.000 0.774 214 S HN 0.231 nan 8.310 nan 0.000 0.501 215 G N 0.840 109.621 108.800 -0.031 0.000 2.572 215 G HA2 0.057 4.017 3.960 0.000 0.000 0.216 215 G HA3 0.057 4.017 3.960 0.000 0.000 0.216 215 G C 0.395 175.367 174.900 0.120 0.000 1.133 215 G CA 0.059 45.179 45.100 0.033 0.000 0.791 215 G HN 0.409 nan 8.290 nan 0.000 0.538 216 K N -0.312 120.185 120.400 0.161 0.000 3.096 216 K HA -0.129 4.191 4.320 0.000 0.000 0.266 216 K C -0.526 176.200 176.600 0.210 0.000 1.043 216 K CA 0.850 57.267 56.287 0.217 0.000 0.758 216 K CB -1.546 31.024 32.500 0.118 0.000 1.260 216 K HN 0.448 nan 8.250 nan 0.000 0.481 217 Q N 0.015 119.997 119.800 0.304 0.000 2.483 217 Q HA 0.239 4.579 4.340 0.000 0.000 0.245 217 Q C 0.714 176.759 176.000 0.074 0.000 0.902 217 Q CA -0.282 55.578 55.803 0.095 0.000 0.767 217 Q CB 1.289 30.042 28.738 0.025 0.000 1.341 217 Q HN 0.143 nan 8.270 nan 0.000 0.453 218 R N 0.641 120.930 120.500 -0.352 0.000 2.235 218 R HA -0.010 4.330 4.340 0.000 0.000 0.213 218 R C 0.889 176.973 176.300 -0.360 0.000 1.059 218 R CA 0.680 56.360 56.100 -0.700 0.000 0.997 218 R CB 0.374 30.045 30.300 -1.048 0.000 0.884 218 R HN 0.329 nan 8.270 nan 0.000 0.462 219 N N 0.822 119.324 118.700 -0.330 0.000 2.494 219 N HA -0.008 4.733 4.740 0.000 0.000 0.182 219 N C 0.019 175.555 175.510 0.044 0.000 1.076 219 N CA 0.435 53.308 53.050 -0.295 0.000 0.908 219 N CB 0.260 38.536 38.487 -0.351 0.000 0.967 219 N HN 0.106 nan 8.380 nan 0.000 0.449 220 A N 0.346 123.185 122.820 0.033 0.000 3.026 220 A HA 0.342 4.662 4.320 0.000 0.000 0.272 220 A C 0.479 178.189 177.584 0.211 0.000 1.782 220 A CA 0.184 52.296 52.037 0.124 0.000 1.451 220 A CB -0.549 18.537 19.000 0.142 0.000 1.081 220 A HN 0.095 nan 8.150 nan 0.000 0.611 221 T N 0.204 114.904 114.554 0.244 0.000 2.739 221 T HA 0.649 4.999 4.350 0.000 0.000 0.303 221 T C -1.456 173.331 174.700 0.145 0.000 1.389 221 T CA 0.058 62.299 62.100 0.234 0.000 1.001 221 T CB 1.289 70.324 68.868 0.278 0.000 1.436 221 T HN 0.884 nan 8.240 nan 0.000 0.500 222 E N -0.657 119.580 120.200 0.061 0.000 2.421 222 E HA 0.452 4.802 4.350 0.000 0.000 0.278 222 E C -1.369 175.101 176.600 -0.218 0.000 1.141 222 E CA -1.168 55.166 56.400 -0.109 0.000 0.880 222 E CB 0.250 29.864 29.700 -0.143 0.000 1.381 222 E HN 0.707 nan 8.360 nan 0.000 0.436 223 T N -1.467 112.918 114.554 -0.281 0.000 2.918 223 T HA 0.560 4.910 4.350 0.000 0.000 0.283 223 T C -0.487 173.909 174.700 -0.507 0.000 1.001 223 T CA -0.598 61.358 62.100 -0.240 0.000 1.041 223 T CB 0.676 69.477 68.868 -0.111 0.000 1.028 223 T HN 0.569 nan 8.240 nan 0.000 0.511 224 H N -0.016 119.045 119.070 -0.015 0.000 2.538 224 H HA 0.354 4.911 4.556 0.000 0.000 0.239 224 H C -1.145 174.137 175.328 -0.076 0.000 1.401 224 H CA -0.759 55.255 56.048 -0.057 0.000 1.499 224 H CB 0.300 30.025 29.762 -0.062 0.000 1.624 224 H HN 0.554 nan 8.280 nan 0.000 0.524 225 D N 2.505 122.922 120.400 0.028 0.000 2.193 225 D HA 0.221 4.861 4.640 0.000 0.000 0.244 225 D C 0.206 176.512 176.300 0.011 0.000 1.064 225 D CA -0.440 53.562 54.000 0.004 0.000 0.845 225 D CB 2.159 42.978 40.800 0.031 0.000 1.148 225 D HN 0.323 nan 8.370 nan 0.000 0.464 226 I N 3.318 123.821 120.570 -0.111 0.000 2.307 226 I HA 0.042 4.212 4.170 0.000 0.000 0.289 226 I C 1.186 177.394 176.117 0.152 0.000 1.021 226 I CA -0.471 60.752 61.300 -0.129 0.000 1.224 226 I CB 1.470 39.112 38.000 -0.596 0.000 1.376 226 I HN 0.207 nan 8.210 nan 0.000 0.470 227 L N 4.140 125.504 121.223 0.235 0.000 2.162 227 L HA 0.067 4.407 4.340 0.000 0.000 0.205 227 L C 1.056 178.132 176.870 0.343 0.000 1.086 227 L CA 1.108 56.113 54.840 0.276 0.000 0.778 227 L CB -0.901 41.252 42.059 0.156 0.000 0.928 227 L HN 0.752 nan 8.230 nan 0.000 0.446 228 S N -3.158 112.761 115.700 0.365 0.000 2.570 228 S HA 0.536 5.006 4.470 0.000 0.000 0.270 228 S C -1.944 173.003 174.600 0.579 0.000 1.149 228 S CA -0.745 57.632 58.200 0.294 0.000 0.837 228 S CB 2.508 65.810 63.200 0.171 0.000 1.124 228 S HN 0.138 nan 8.310 nan 0.000 0.465 229 W N 2.079 123.598 121.300 0.366 0.000 3.615 229 W HA 0.639 5.300 4.660 0.000 0.000 0.319 229 W C -1.446 175.347 176.519 0.456 0.000 1.172 229 W CA -0.250 57.431 57.345 0.559 0.000 1.240 229 W CB 1.434 31.410 29.460 0.859 0.000 1.313 229 W HN 1.229 nan 8.180 nan 0.000 0.487 230 S N 4.885 120.723 115.700 0.229 0.000 2.542 230 S HA 0.877 5.347 4.470 0.000 0.000 0.293 230 S C -1.601 172.787 174.600 -0.353 0.000 1.089 230 S CA -0.568 57.521 58.200 -0.186 0.000 0.961 230 S CB 2.516 65.667 63.200 -0.081 0.000 1.062 230 S HN 0.566 nan 8.310 nan 0.000 0.483 231 F N 1.131 120.500 119.950 -0.969 0.000 2.588 231 F HA 0.759 5.286 4.527 0.000 0.000 0.310 231 F C -0.659 174.738 175.800 -0.671 0.000 1.082 231 F CA -0.158 57.274 58.000 -0.948 0.000 0.929 231 F CB 2.292 40.193 39.000 -1.830 0.000 1.254 231 F HN 0.804 nan 8.300 nan 0.000 0.455 232 S N 3.710 118.759 115.700 -1.085 0.000 2.649 232 S HA 0.853 5.323 4.470 0.000 0.000 0.274 232 S C -1.661 172.565 174.600 -0.624 0.000 1.176 232 S CA -0.132 57.685 58.200 -0.639 0.000 0.988 232 S CB 0.858 63.849 63.200 -0.348 0.000 1.071 232 S HN 1.179 nan 8.310 nan 0.000 0.478 233 A N 3.081 125.701 122.820 -0.333 0.000 2.414 233 A HA 0.870 5.191 4.320 0.000 0.000 0.306 233 A C -0.706 176.889 177.584 0.019 0.000 1.054 233 A CA -0.680 51.310 52.037 -0.080 0.000 0.724 233 A CB 1.888 20.936 19.000 0.080 0.000 1.267 233 A HN 0.737 nan 8.150 nan 0.000 0.418 234 S N 1.733 117.473 115.700 0.067 0.000 2.774 234 S HA 0.422 4.893 4.470 0.000 0.000 0.297 234 S C -0.928 173.729 174.600 0.096 0.000 1.143 234 S CA -0.288 57.948 58.200 0.060 0.000 1.090 234 S CB 0.784 64.002 63.200 0.029 0.000 1.019 234 S HN 0.624 nan 8.310 nan 0.000 0.482 235 L N 6.005 127.286 121.223 0.097 0.000 2.272 235 L HA 0.358 4.698 4.340 0.000 0.000 0.284 235 L C -1.328 175.590 176.870 0.080 0.000 1.045 235 L CA -2.315 52.591 54.840 0.110 0.000 0.842 235 L CB 1.560 43.687 42.059 0.114 0.000 1.224 235 L HN 0.422 nan 8.230 nan 0.000 0.430 236 P HA -0.108 nan 4.420 nan 0.000 0.227 236 P C 0.686 178.018 177.300 0.053 0.000 1.145 236 P CA 0.452 63.585 63.100 0.056 0.000 0.769 236 P CB 0.143 31.874 31.700 0.053 0.000 0.769 237 G N 0.000 108.839 108.800 0.064 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 45.133 45.100 0.056 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925