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 3hpg_1_A DATA FIRST_RESID 4 DATA SEQUENCE NIPLAEEEHN KWHQDAVSLH LEFGIPRTAA EDIVQQCDVC QENKMXXXXX DATA SEQUENCE XXXXXGIDHW QVDYTHYEDK IILVWVETNS GLIYAERVKG ETGQEFRVQT DATA SEQUENCE MKWYAMFAPK SLQSDNGPAF VAESTQLLMK YLGIEHTTXX XXXPQSQALV DATA SEQUENCE ERTHQTLKNT LEKLIPMFNA FESALAGTLI TLNIKRKGGL GTSPMDIFIF DATA SEQUENCE NKEQQRIQQ 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.493 175.510 -0.028 0.000 1.280 4 N CA 0.000 53.065 53.050 0.025 0.000 0.885 4 N CB 0.000 38.543 38.487 0.094 0.000 1.341 5 I N 1.395 121.952 120.570 -0.022 0.000 2.264 5 I HA -0.123 4.049 4.170 0.003 0.000 0.248 5 I C -0.845 175.216 176.117 -0.093 0.000 1.111 5 I CA 1.373 62.644 61.300 -0.049 0.000 1.382 5 I CB -0.933 37.054 38.000 -0.022 0.000 1.060 5 I HN 0.050 nan 8.210 nan 0.000 0.418 6 P HA -0.107 nan 4.420 nan 0.000 0.222 6 P C 1.956 179.180 177.300 -0.126 0.000 1.153 6 P CA 1.060 64.110 63.100 -0.084 0.000 0.798 6 P CB 0.096 31.764 31.700 -0.053 0.000 0.796 7 L N -0.381 120.748 121.223 -0.157 0.000 2.005 7 L HA -0.130 4.212 4.340 0.003 0.000 0.207 7 L C 2.304 178.888 176.870 -0.477 0.000 1.072 7 L CA 1.813 56.515 54.840 -0.230 0.000 0.744 7 L CB -0.915 41.043 42.059 -0.168 0.000 0.895 7 L HN -0.065 nan 8.230 nan 0.000 0.433 8 A N -0.356 122.044 122.820 -0.701 0.000 1.917 8 A HA -0.337 3.985 4.320 0.003 0.000 0.219 8 A C 2.198 179.558 177.584 -0.374 0.000 1.182 8 A CA 2.249 53.720 52.037 -0.943 0.000 0.633 8 A CB -0.788 17.908 19.000 -0.507 0.000 0.819 8 A HN 0.654 nan 8.150 nan 0.000 0.448 9 E N -0.640 119.429 120.200 -0.219 0.000 2.106 9 E HA -0.233 4.119 4.350 0.003 0.000 0.192 9 E C 2.015 178.571 176.600 -0.074 0.000 0.984 9 E CA 1.292 57.627 56.400 -0.109 0.000 0.806 9 E CB -0.121 29.522 29.700 -0.096 0.000 0.750 9 E HN 0.779 nan 8.360 nan 0.000 0.458 10 E N 0.149 120.278 120.200 -0.117 0.000 2.047 10 E HA -0.217 4.134 4.350 0.003 0.000 0.191 10 E C 1.895 178.435 176.600 -0.099 0.000 0.987 10 E CA 1.223 57.565 56.400 -0.097 0.000 0.799 10 E CB 0.068 29.712 29.700 -0.095 0.000 0.752 10 E HN 0.069 nan 8.360 nan 0.000 0.449 11 E N -0.761 119.381 120.200 -0.097 0.000 2.208 11 E HA -0.168 4.183 4.350 0.003 0.000 0.193 11 E C 1.630 178.260 176.600 0.049 0.000 0.988 11 E CA 1.139 57.550 56.400 0.018 0.000 0.828 11 E CB -0.131 29.662 29.700 0.155 0.000 0.763 11 E HN 0.404 nan 8.360 nan 0.000 0.478 12 H N -0.143 118.886 119.070 -0.069 0.000 2.326 12 H HA -0.004 4.553 4.556 0.001 0.000 0.301 12 H C 1.522 176.658 175.328 -0.320 0.000 1.081 12 H CA 1.835 57.843 56.048 -0.066 0.000 1.334 12 H CB 0.030 29.782 29.762 -0.018 0.000 1.385 12 H HN 0.076 nan 8.280 nan 0.000 0.504 13 N N 0.486 119.096 118.700 -0.150 0.000 2.430 13 N HA -0.125 4.617 4.740 0.003 0.000 0.186 13 N C 1.384 176.552 175.510 -0.571 0.000 1.032 13 N CA 1.163 54.035 53.050 -0.296 0.000 0.893 13 N CB -0.062 38.365 38.487 -0.100 0.000 0.957 13 N HN 0.525 nan 8.380 nan 0.000 0.442 14 K N -1.381 118.655 120.400 -0.607 0.000 2.067 14 K HA 0.026 4.348 4.320 0.003 0.000 0.203 14 K C 1.384 177.406 176.600 -0.964 0.000 1.048 14 K CA 0.912 56.675 56.287 -0.874 0.000 0.954 14 K CB 0.070 31.890 32.500 -1.133 0.000 0.737 14 K HN 0.245 nan 8.250 nan 0.000 0.444 15 W N -1.130 119.961 121.300 -0.348 0.000 2.904 15 W HA 0.181 4.841 4.660 0.000 0.000 0.265 15 W C -0.397 175.996 176.519 -0.211 0.000 1.138 15 W CA -0.529 56.696 57.345 -0.200 0.000 1.455 15 W CB 0.682 30.087 29.460 -0.093 0.000 0.924 15 W HN 0.059 nan 8.180 nan 0.000 0.619 16 H N 1.210 120.137 119.070 -0.239 0.000 2.904 16 H HA -0.140 4.419 4.556 0.005 0.000 0.333 16 H C -0.294 174.919 175.328 -0.192 0.000 1.271 16 H CA 0.769 56.473 56.048 -0.574 0.000 1.183 16 H CB -1.971 27.642 29.762 -0.249 0.000 1.519 16 H HN 0.300 nan 8.280 nan 0.000 0.441 17 Q N 0.576 120.391 119.800 0.025 0.000 2.317 17 Q HA 0.231 4.572 4.340 0.003 0.000 0.229 17 Q C 0.707 176.864 176.000 0.262 0.000 0.984 17 Q CA -0.622 55.292 55.803 0.186 0.000 0.911 17 Q CB 0.882 29.746 28.738 0.211 0.000 1.217 17 Q HN 0.219 nan 8.270 nan 0.000 0.501 18 D N -0.119 120.392 120.400 0.185 0.000 2.405 18 D HA -0.115 4.527 4.640 0.003 0.000 0.232 18 D C 0.634 177.049 176.300 0.191 0.000 1.240 18 D CA 0.702 54.801 54.000 0.165 0.000 0.881 18 D CB 0.533 41.406 40.800 0.121 0.000 1.222 18 D HN 0.697 nan 8.370 nan 0.000 0.482 19 A N 1.360 124.266 122.820 0.142 0.000 1.969 19 A HA -0.111 4.210 4.320 0.003 0.000 0.218 19 A C 2.245 179.916 177.584 0.145 0.000 1.169 19 A CA 0.987 53.096 52.037 0.120 0.000 0.635 19 A CB -0.358 18.682 19.000 0.066 0.000 0.810 19 A HN 0.407 nan 8.150 nan 0.000 0.445 20 V N -0.324 119.668 119.914 0.131 0.000 2.453 20 V HA -0.163 3.959 4.120 0.003 0.000 0.247 20 V C 2.703 178.893 176.094 0.161 0.000 1.048 20 V CA 2.140 64.531 62.300 0.151 0.000 1.049 20 V CB -0.602 31.287 31.823 0.110 0.000 0.672 20 V HN 0.536 nan 8.190 nan 0.000 0.457 21 S N 0.054 115.834 115.700 0.134 0.000 2.368 21 S HA -0.044 4.428 4.470 0.003 0.000 0.224 21 S C 1.928 176.610 174.600 0.135 0.000 1.029 21 S CA 1.238 59.498 58.200 0.101 0.000 0.988 21 S CB -0.285 62.971 63.200 0.094 0.000 0.838 21 S HN 0.441 nan 8.310 nan 0.000 0.462 22 L N 0.648 122.015 121.223 0.240 0.000 2.046 22 L HA -0.182 4.160 4.340 0.003 0.000 0.208 22 L C 2.557 179.627 176.870 0.334 0.000 1.077 22 L CA 1.762 56.825 54.840 0.371 0.000 0.747 22 L CB -0.635 41.618 42.059 0.323 0.000 0.896 22 L HN 0.414 nan 8.230 nan 0.000 0.432 23 H N 0.402 119.560 119.070 0.146 0.000 2.321 23 H HA -0.139 4.418 4.556 0.002 0.000 0.300 23 H C 2.078 177.444 175.328 0.064 0.000 1.087 23 H CA 1.665 57.774 56.048 0.102 0.000 1.319 23 H CB -0.170 29.631 29.762 0.066 0.000 1.379 23 H HN 0.161 nan 8.280 nan 0.000 0.501 24 L N -0.211 120.917 121.223 -0.159 0.000 2.376 24 L HA -0.025 4.317 4.340 0.003 0.000 0.219 24 L C 2.427 179.159 176.870 -0.230 0.000 1.133 24 L CA 1.414 56.097 54.840 -0.262 0.000 0.816 24 L CB -0.140 41.849 42.059 -0.117 0.000 0.933 24 L HN 0.457 nan 8.230 nan 0.000 0.449 25 E N -0.412 119.642 120.200 -0.242 0.000 2.244 25 E HA -0.025 4.326 4.350 0.003 0.000 0.196 25 E C 1.385 177.647 176.600 -0.563 0.000 0.939 25 E CA 0.371 56.493 56.400 -0.464 0.000 0.884 25 E CB 0.260 29.548 29.700 -0.686 0.000 0.850 25 E HN 0.398 nan 8.360 nan 0.000 0.481 26 F N -0.300 119.641 119.950 -0.015 0.000 2.678 26 F HA 0.381 4.909 4.527 0.001 0.000 0.305 26 F C 1.287 177.081 175.800 -0.009 0.000 1.090 26 F CA 0.303 58.303 58.000 0.001 0.000 1.272 26 F CB 1.087 40.104 39.000 0.029 0.000 1.060 26 F HN 0.114 nan 8.300 nan 0.000 0.576 27 G N 2.383 111.217 108.800 0.058 0.000 2.258 27 G HA2 -0.336 3.625 3.960 0.003 0.000 0.274 27 G HA3 -0.336 3.625 3.960 0.003 0.000 0.274 27 G C 0.427 175.402 174.900 0.125 0.000 1.021 27 G CA 0.578 45.686 45.100 0.013 0.000 0.798 27 G HN 0.590 nan 8.290 nan 0.000 0.507 28 I N -2.392 118.299 120.570 0.202 0.000 2.764 28 I HA 0.610 4.781 4.170 0.003 0.000 0.294 28 I C -1.901 174.370 176.117 0.258 0.000 1.045 28 I CA -2.748 58.666 61.300 0.189 0.000 1.340 28 I CB 0.777 38.867 38.000 0.150 0.000 1.436 28 I HN -0.141 nan 8.210 nan 0.000 0.567 29 P HA 0.033 nan 4.420 nan 0.000 0.264 29 P C 0.048 177.350 177.300 0.004 0.000 1.193 29 P CA -0.094 63.051 63.100 0.075 0.000 0.763 29 P CB 0.468 32.188 31.700 0.033 0.000 0.810 30 R N 1.829 122.213 120.500 -0.194 0.000 2.293 30 R HA -0.106 4.236 4.340 0.003 0.000 0.219 30 R C 1.180 177.421 176.300 -0.098 0.000 1.091 30 R CA 1.809 57.761 56.100 -0.247 0.000 1.004 30 R CB -1.296 28.691 30.300 -0.521 0.000 0.865 30 R HN 0.448 nan 8.270 nan 0.000 0.469 31 T N -2.406 112.107 114.554 -0.069 0.000 2.978 31 T HA 0.182 4.534 4.350 0.003 0.000 0.262 31 T C 2.133 176.820 174.700 -0.021 0.000 1.063 31 T CA 0.515 62.592 62.100 -0.039 0.000 1.140 31 T CB 0.091 68.938 68.868 -0.034 0.000 0.886 31 T HN 0.307 nan 8.240 nan 0.000 0.470 32 A N 1.586 124.402 122.820 -0.008 0.000 1.929 32 A HA 0.480 4.801 4.320 0.003 0.000 0.216 32 A C 2.745 180.328 177.584 -0.001 0.000 1.176 32 A CA 1.488 53.524 52.037 -0.002 0.000 0.628 32 A CB -1.233 17.775 19.000 0.013 0.000 0.816 32 A HN 0.710 nan 8.150 nan 0.000 0.444 33 A N -0.140 122.695 122.820 0.024 0.000 1.898 33 A HA -0.117 4.205 4.320 0.003 0.000 0.216 33 A C 1.849 179.438 177.584 0.007 0.000 1.181 33 A CA 1.572 53.634 52.037 0.042 0.000 0.620 33 A CB -0.510 18.559 19.000 0.115 0.000 0.819 33 A HN 0.559 nan 8.150 nan 0.000 0.442 34 E N -0.223 119.977 120.200 -0.001 0.000 2.267 34 E HA -0.175 4.177 4.350 0.003 0.000 0.197 34 E C 1.169 177.753 176.600 -0.027 0.000 0.998 34 E CA 1.045 57.439 56.400 -0.010 0.000 0.830 34 E CB -0.026 29.666 29.700 -0.014 0.000 0.751 34 E HN 0.523 nan 8.360 nan 0.000 0.491 35 D N 0.043 120.422 120.400 -0.035 0.000 2.120 35 D HA -0.051 4.591 4.640 0.003 0.000 0.202 35 D C 1.924 178.179 176.300 -0.077 0.000 0.972 35 D CA 0.618 54.591 54.000 -0.045 0.000 0.837 35 D CB 0.008 40.786 40.800 -0.037 0.000 0.989 35 D HN 0.178 nan 8.370 nan 0.000 0.469 36 I N 0.754 121.260 120.570 -0.107 0.000 2.248 36 I HA -0.249 3.922 4.170 0.003 0.000 0.248 36 I C 2.339 178.268 176.117 -0.313 0.000 1.107 36 I CA 0.754 61.934 61.300 -0.199 0.000 1.373 36 I CB -0.207 37.659 38.000 -0.223 0.000 1.055 36 I HN -0.092 nan 8.210 nan 0.000 0.418 37 V N -0.148 119.619 119.914 -0.245 0.000 2.488 37 V HA -0.186 3.936 4.120 0.003 0.000 0.246 37 V C 2.400 178.461 176.094 -0.054 0.000 1.046 37 V CA 1.373 63.576 62.300 -0.161 0.000 1.053 37 V CB -0.615 31.202 31.823 -0.009 0.000 0.679 37 V HN 0.420 nan 8.190 nan 0.000 0.458 38 Q N 0.009 119.781 119.800 -0.046 0.000 2.224 38 Q HA -0.140 4.202 4.340 0.003 0.000 0.203 38 Q C 2.000 177.986 176.000 -0.023 0.000 0.970 38 Q CA 1.239 57.029 55.803 -0.023 0.000 0.865 38 Q CB -0.073 28.652 28.738 -0.021 0.000 0.922 38 Q HN 0.695 nan 8.270 nan 0.000 0.445 39 Q N -1.162 118.614 119.800 -0.040 0.000 2.320 39 Q HA 0.080 4.422 4.340 0.003 0.000 0.201 39 Q C 0.073 176.066 176.000 -0.012 0.000 0.910 39 Q CA -0.323 55.463 55.803 -0.028 0.000 0.946 39 Q CB 0.599 29.315 28.738 -0.036 0.000 1.062 39 Q HN 0.102 nan 8.270 nan 0.000 0.503 40 C N 1.689 120.989 119.300 -0.000 0.000 2.303 40 C HA 0.131 4.593 4.460 0.003 0.000 0.341 40 C C 1.315 176.339 174.990 0.056 0.000 1.244 40 C CA -0.733 58.326 59.018 0.068 0.000 1.765 40 C CB -0.158 27.693 27.740 0.185 0.000 2.379 40 C HN 0.513 nan 8.230 nan 0.000 0.530 41 D N 3.075 123.502 120.400 0.044 0.000 2.104 41 D HA -0.139 4.502 4.640 0.003 0.000 0.194 41 D C 2.092 178.391 176.300 -0.002 0.000 0.994 41 D CA 1.396 55.406 54.000 0.018 0.000 0.830 41 D CB 0.045 40.853 40.800 0.014 0.000 0.959 41 D HN 0.567 nan 8.370 nan 0.000 0.452 42 V N 1.267 121.172 119.914 -0.014 0.000 2.250 42 V HA -0.311 3.810 4.120 0.003 0.000 0.250 42 V C 2.844 178.859 176.094 -0.131 0.000 1.060 42 V CA 1.564 63.796 62.300 -0.115 0.000 1.030 42 V CB -0.829 30.821 31.823 -0.288 0.000 0.643 42 V HN 0.301 nan 8.190 nan 0.000 0.445 43 C N -0.890 118.360 119.300 -0.082 0.000 2.457 43 C HA -0.096 4.366 4.460 0.003 0.000 0.278 43 C C 2.873 177.862 174.990 -0.002 0.000 1.309 43 C CA 0.559 59.563 59.018 -0.024 0.000 1.735 43 C CB -0.969 26.837 27.740 0.111 0.000 1.992 43 C HN 0.567 nan 8.230 nan 0.000 0.493 44 Q N 0.641 120.443 119.800 0.005 0.000 2.224 44 Q HA -0.112 4.229 4.340 0.003 0.000 0.203 44 Q C 1.729 177.725 176.000 -0.007 0.000 0.970 44 Q CA 1.234 57.038 55.803 0.002 0.000 0.865 44 Q CB -0.347 28.393 28.738 0.004 0.000 0.922 44 Q HN 0.734 nan 8.270 nan 0.000 0.445 45 E N 0.188 120.378 120.200 -0.017 0.000 2.435 45 E HA -0.019 4.332 4.350 0.003 0.000 0.195 45 E C -0.246 176.342 176.600 -0.020 0.000 1.029 45 E CA 0.139 56.528 56.400 -0.018 0.000 0.865 45 E CB 0.130 29.816 29.700 -0.023 0.000 0.833 45 E HN 0.316 nan 8.360 nan 0.000 0.510 46 N N 0.405 119.091 118.700 -0.023 0.000 2.648 46 N HA 0.234 4.975 4.740 0.003 0.000 0.261 46 N C -0.827 174.679 175.510 -0.007 0.000 1.138 46 N CA -0.221 52.817 53.050 -0.019 0.000 0.804 46 N CB 1.574 40.041 38.487 -0.033 0.000 1.237 46 N HN -0.059 nan 8.380 nan 0.000 0.532 47 K N 0.012 120.412 120.400 -0.000 0.000 2.238 47 K HA 0.898 5.220 4.320 0.003 0.000 0.239 47 K C 0.464 177.069 176.600 0.007 0.000 0.987 47 K CA -0.299 55.992 56.287 0.007 0.000 0.857 47 K CB 0.335 32.840 32.500 0.008 0.000 1.154 47 K HN 0.348 nan 8.250 nan 0.000 0.439 60 I N 1.226 121.818 120.570 0.036 0.000 2.577 60 I HA 0.365 4.537 4.170 0.003 0.000 0.300 60 I C 0.483 176.655 176.117 0.091 0.000 0.990 60 I CA -0.366 60.954 61.300 0.034 0.000 1.283 60 I CB 1.143 39.138 38.000 -0.008 0.000 1.411 60 I HN 0.558 nan 8.210 nan 0.000 0.515 61 D N 1.817 122.266 120.400 0.082 0.000 2.737 61 D HA -0.267 4.375 4.640 0.003 0.000 0.233 61 D C 0.046 176.547 176.300 0.335 0.000 1.155 61 D CA 1.109 55.232 54.000 0.205 0.000 0.667 61 D CB -1.505 39.398 40.800 0.172 0.000 1.060 61 D HN 0.734 nan 8.370 nan 0.000 0.427 62 H N -1.298 117.842 119.070 0.116 0.000 2.511 62 H HA 0.509 5.069 4.556 0.007 0.000 0.328 62 H C -0.866 174.538 175.328 0.127 0.000 1.044 62 H CA -0.531 55.639 56.048 0.204 0.000 1.212 62 H CB 0.564 30.396 29.762 0.118 0.000 1.428 62 H HN -0.011 nan 8.280 nan 0.000 0.483 63 W N 3.125 124.293 121.300 -0.221 0.000 2.719 63 W HA 0.442 5.104 4.660 0.003 0.000 0.352 63 W C -0.493 175.854 176.519 -0.287 0.000 1.085 63 W CA -0.738 56.559 57.345 -0.080 0.000 1.187 63 W CB 1.545 31.174 29.460 0.283 0.000 1.417 63 W HN 0.457 nan 8.180 nan 0.000 0.557 64 Q N 1.493 121.341 119.800 0.080 0.000 2.312 64 Q HA 0.593 4.934 4.340 0.003 0.000 0.263 64 Q C -1.212 174.717 176.000 -0.118 0.000 0.995 64 Q CA -0.623 55.149 55.803 -0.052 0.000 0.853 64 Q CB 2.201 30.929 28.738 -0.017 0.000 1.300 64 Q HN 0.430 nan 8.270 nan 0.000 0.448 65 V N 2.282 121.944 119.914 -0.420 0.000 2.513 65 V HA 0.571 4.693 4.120 0.003 0.000 0.299 65 V C -0.378 175.367 176.094 -0.581 0.000 1.035 65 V CA -0.746 61.087 62.300 -0.777 0.000 0.889 65 V CB 1.796 32.766 31.823 -1.421 0.000 0.988 65 V HN 0.723 nan 8.190 nan 0.000 0.440 66 D N 0.867 121.039 120.400 -0.380 0.000 2.602 66 D HA 0.442 5.084 4.640 0.003 0.000 0.236 66 D C -1.653 174.589 176.300 -0.096 0.000 1.209 66 D CA -0.390 53.553 54.000 -0.095 0.000 0.831 66 D CB 2.547 43.348 40.800 0.002 0.000 1.478 66 D HN 0.457 nan 8.370 nan 0.000 0.438 67 Y N 0.330 120.657 120.300 0.044 0.000 2.323 67 Y HA 0.423 4.975 4.550 0.004 0.000 0.331 67 Y C 0.852 176.734 175.900 -0.029 0.000 1.092 67 Y CA 0.011 58.084 58.100 -0.045 0.000 1.150 67 Y CB 1.903 40.286 38.460 -0.127 0.000 1.200 67 Y HN 0.000 nan 8.280 nan 0.000 0.472 68 T N 2.941 117.566 114.554 0.118 0.000 2.893 68 T HA 0.457 4.809 4.350 0.003 0.000 0.293 68 T C -1.463 173.259 174.700 0.036 0.000 1.027 68 T CA -0.803 61.398 62.100 0.170 0.000 0.988 68 T CB 0.258 69.332 68.868 0.345 0.000 1.043 68 T HN 0.545 nan 8.240 nan 0.000 0.461 69 H N 2.047 121.201 119.070 0.140 0.000 2.458 69 H HA 0.504 5.062 4.556 0.003 0.000 0.330 69 H C -1.265 174.173 175.328 0.182 0.000 1.111 69 H CA -0.538 55.583 56.048 0.121 0.000 1.245 69 H CB 0.864 30.653 29.762 0.045 0.000 1.456 69 H HN 0.588 nan 8.280 nan 0.000 0.488 70 Y N 1.881 122.265 120.300 0.141 0.000 2.535 70 Y HA 0.201 4.753 4.550 0.003 0.000 0.341 70 Y C -0.280 175.650 175.900 0.050 0.000 1.041 70 Y CA -0.629 57.540 58.100 0.116 0.000 1.307 70 Y CB 0.550 39.112 38.460 0.170 0.000 1.095 70 Y HN 0.947 nan 8.280 nan 0.000 0.534 71 E N 4.368 124.450 120.200 -0.196 0.000 2.266 71 E HA -0.231 4.120 4.350 0.003 0.000 0.209 71 E C -0.842 175.713 176.600 -0.075 0.000 1.286 71 E CA 0.924 57.197 56.400 -0.212 0.000 0.677 71 E CB -1.016 28.451 29.700 -0.388 0.000 1.173 71 E HN 0.936 nan 8.360 nan 0.000 0.384 72 D N 0.044 120.422 120.400 -0.037 0.000 2.697 72 D HA -0.193 4.449 4.640 0.003 0.000 0.238 72 D C -0.611 175.654 176.300 -0.059 0.000 1.152 72 D CA 1.915 55.898 54.000 -0.030 0.000 0.666 72 D CB -0.508 40.269 40.800 -0.040 0.000 1.037 72 D HN 0.479 nan 8.370 nan 0.000 0.423 73 K N 0.116 120.487 120.400 -0.049 0.000 2.616 73 K HA 0.431 4.752 4.320 0.003 0.000 0.255 73 K C -0.729 175.842 176.600 -0.050 0.000 0.995 73 K CA -0.480 55.722 56.287 -0.141 0.000 0.860 73 K CB 1.551 33.829 32.500 -0.370 0.000 1.264 73 K HN 0.012 nan 8.250 nan 0.000 0.451 74 I N 4.844 125.379 120.570 -0.058 0.000 2.385 74 I HA 0.428 4.600 4.170 0.003 0.000 0.294 74 I C -0.300 175.834 176.117 0.028 0.000 0.988 74 I CA -0.746 60.519 61.300 -0.058 0.000 1.265 74 I CB 1.060 39.008 38.000 -0.087 0.000 1.388 74 I HN 0.415 nan 8.210 nan 0.000 0.480 75 I N 6.806 127.404 120.570 0.047 0.000 2.447 75 I HA 0.238 4.409 4.170 0.003 0.000 0.287 75 I C -0.807 175.329 176.117 0.033 0.000 1.023 75 I CA -0.748 60.600 61.300 0.081 0.000 1.083 75 I CB 2.115 40.184 38.000 0.114 0.000 1.245 75 I HN 0.332 nan 8.210 nan 0.000 0.434 76 L N 8.466 129.667 121.223 -0.037 0.000 2.278 76 L HA 0.405 4.746 4.340 0.003 0.000 0.287 76 L C -0.597 176.119 176.870 -0.257 0.000 1.072 76 L CA 0.023 54.704 54.840 -0.266 0.000 0.819 76 L CB 1.009 42.910 42.059 -0.263 0.000 1.176 76 L HN 0.334 nan 8.230 nan 0.000 0.435 77 V N 5.552 125.287 119.914 -0.298 0.000 2.326 77 V HA 0.285 4.406 4.120 0.003 0.000 0.281 77 V C -0.805 175.155 176.094 -0.224 0.000 1.015 77 V CA -0.556 61.630 62.300 -0.189 0.000 0.823 77 V CB 0.612 32.337 31.823 -0.163 0.000 1.009 77 V HN 0.686 nan 8.190 nan 0.000 0.436 78 W N 3.903 125.147 121.300 -0.094 0.000 2.365 78 W HA 0.671 5.331 4.660 0.001 0.000 0.316 78 W C -0.326 176.325 176.519 0.220 0.000 1.164 78 W CA -0.687 56.667 57.345 0.015 0.000 1.204 78 W CB 1.189 30.604 29.460 -0.076 0.000 1.213 78 W HN 0.273 nan 8.180 nan 0.000 0.539 79 V N 2.898 123.074 119.914 0.438 0.000 2.482 79 V HA 0.142 4.264 4.120 0.003 0.000 0.295 79 V C -0.049 175.984 176.094 -0.102 0.000 1.026 79 V CA -1.369 61.026 62.300 0.159 0.000 0.856 79 V CB 1.451 33.289 31.823 0.025 0.000 1.001 79 V HN 0.455 nan 8.190 nan 0.000 0.424 80 E N 2.842 122.559 120.200 -0.805 0.000 2.220 80 E HA 0.036 4.388 4.350 0.003 0.000 0.272 80 E C 1.234 177.564 176.600 -0.450 0.000 1.099 80 E CA 0.246 55.932 56.400 -1.189 0.000 0.907 80 E CB 1.394 30.139 29.700 -1.592 0.000 1.022 80 E HN 0.918 nan 8.360 nan 0.000 0.428 81 T N 1.264 115.675 114.554 -0.239 0.000 3.098 81 T HA -0.078 4.274 4.350 0.003 0.000 0.266 81 T C 1.172 175.849 174.700 -0.040 0.000 1.145 81 T CA 0.530 62.596 62.100 -0.057 0.000 1.092 81 T CB 0.163 69.088 68.868 0.096 0.000 0.908 81 T HN 0.270 nan 8.240 nan 0.000 0.526 82 N N 0.822 119.478 118.700 -0.073 0.000 2.414 82 N HA 0.010 4.752 4.740 0.003 0.000 0.177 82 N C 1.764 177.261 175.510 -0.022 0.000 1.062 82 N CA 1.106 54.139 53.050 -0.028 0.000 0.890 82 N CB 0.501 38.982 38.487 -0.009 0.000 1.070 82 N HN 0.605 nan 8.380 nan 0.000 0.454 83 S N -1.606 114.067 115.700 -0.044 0.000 2.539 83 S HA 0.291 4.762 4.470 0.003 0.000 0.226 83 S C 1.335 175.910 174.600 -0.040 0.000 1.054 83 S CA 0.806 59.005 58.200 -0.002 0.000 0.910 83 S CB 0.625 63.880 63.200 0.092 0.000 0.818 83 S HN 0.286 nan 8.310 nan 0.000 0.490 84 G N 1.204 109.941 108.800 -0.104 0.000 2.159 84 G HA2 -0.234 3.728 3.960 0.003 0.000 0.256 84 G HA3 -0.234 3.728 3.960 0.003 0.000 0.256 84 G C -0.080 174.753 174.900 -0.113 0.000 0.977 84 G CA 0.196 45.238 45.100 -0.097 0.000 0.652 84 G HN 0.744 nan 8.290 nan 0.000 0.531 85 L N 1.340 122.461 121.223 -0.171 0.000 2.525 85 L HA 0.602 4.943 4.340 0.003 0.000 0.278 85 L C 0.616 177.394 176.870 -0.153 0.000 1.218 85 L CA 0.217 54.950 54.840 -0.177 0.000 0.878 85 L CB 0.603 42.467 42.059 -0.325 0.000 1.127 85 L HN 0.445 nan 8.230 nan 0.000 0.492 86 I N 5.000 125.567 120.570 -0.005 0.000 2.498 86 I HA 0.368 4.540 4.170 0.003 0.000 0.290 86 I C -2.063 174.195 176.117 0.235 0.000 1.032 86 I CA -0.835 60.524 61.300 0.099 0.000 1.073 86 I CB 1.699 39.708 38.000 0.015 0.000 1.251 86 I HN 0.721 nan 8.210 nan 0.000 0.426 87 Y N 7.276 127.696 120.300 0.201 0.000 2.326 87 Y HA 0.803 5.354 4.550 0.003 0.000 0.329 87 Y C -1.097 174.964 175.900 0.267 0.000 0.973 87 Y CA -0.863 57.371 58.100 0.225 0.000 1.162 87 Y CB 1.397 39.982 38.460 0.208 0.000 1.147 87 Y HN 0.752 nan 8.280 nan 0.000 0.456 88 A N 5.078 127.762 122.820 -0.228 0.000 2.414 88 A HA 0.774 5.096 4.320 0.003 0.000 0.306 88 A C -1.391 176.000 177.584 -0.321 0.000 1.054 88 A CA -0.728 51.171 52.037 -0.231 0.000 0.724 88 A CB 1.681 20.616 19.000 -0.110 0.000 1.267 88 A HN 0.756 nan 8.150 nan 0.000 0.418 89 E N 0.350 120.421 120.200 -0.215 0.000 2.367 89 E HA 0.437 4.789 4.350 0.003 0.000 0.273 89 E C -0.682 175.929 176.600 0.018 0.000 0.903 89 E CA -0.765 55.570 56.400 -0.109 0.000 0.764 89 E CB 1.685 31.311 29.700 -0.123 0.000 1.252 89 E HN 0.636 nan 8.360 nan 0.000 0.446 90 R N 2.962 123.514 120.500 0.088 0.000 2.267 90 R HA 0.278 4.620 4.340 0.003 0.000 0.319 90 R C -0.963 175.397 176.300 0.100 0.000 1.067 90 R CA -0.186 55.998 56.100 0.141 0.000 0.936 90 R CB 0.472 30.909 30.300 0.228 0.000 1.006 90 R HN 0.303 nan 8.270 nan 0.000 0.452 91 V N 4.828 124.802 119.914 0.100 0.000 2.973 91 V HA 0.113 4.235 4.120 0.003 0.000 0.314 91 V C 0.891 177.026 176.094 0.068 0.000 1.066 91 V CA -0.457 61.911 62.300 0.114 0.000 1.021 91 V CB 1.863 33.808 31.823 0.204 0.000 1.076 91 V HN 0.763 nan 8.190 nan 0.000 0.462 92 K N 1.277 121.715 120.400 0.062 0.000 2.076 92 K HA 0.283 4.605 4.320 0.003 0.000 0.204 92 K C 0.592 177.195 176.600 0.004 0.000 1.051 92 K CA 1.060 57.364 56.287 0.028 0.000 0.949 92 K CB -0.157 32.360 32.500 0.029 0.000 0.726 92 K HN 0.897 nan 8.250 nan 0.000 0.443 93 G N -0.595 108.209 108.800 0.008 0.000 2.646 93 G HA2 0.239 4.201 3.960 0.003 0.000 0.291 93 G HA3 0.239 4.201 3.960 0.003 0.000 0.291 93 G C -1.228 173.603 174.900 -0.115 0.000 1.445 93 G CA -0.725 44.338 45.100 -0.062 0.000 0.814 93 G HN 0.035 nan 8.290 nan 0.000 0.495 94 E N 0.547 120.535 120.200 -0.354 0.000 2.301 94 E HA 0.077 4.429 4.350 0.003 0.000 0.195 94 E C 1.117 177.498 176.600 -0.366 0.000 1.171 94 E CA 0.063 56.000 56.400 -0.771 0.000 1.142 94 E CB -0.111 28.860 29.700 -1.216 0.000 1.218 94 E HN 0.529 nan 8.360 nan 0.000 0.448 95 T N -2.802 111.680 114.554 -0.120 0.000 2.898 95 T HA 0.146 4.498 4.350 0.003 0.000 0.301 95 T C 1.378 176.121 174.700 0.072 0.000 1.049 95 T CA -0.202 61.876 62.100 -0.036 0.000 1.095 95 T CB 1.719 70.586 68.868 -0.002 0.000 0.976 95 T HN 0.115 nan 8.240 nan 0.000 0.539 96 G N 0.227 109.067 108.800 0.067 0.000 2.511 96 G HA2 -0.093 3.869 3.960 0.003 0.000 0.217 96 G HA3 -0.093 3.869 3.960 0.003 0.000 0.217 96 G C 1.318 176.356 174.900 0.231 0.000 1.133 96 G CA 0.654 45.855 45.100 0.170 0.000 0.792 96 G HN 0.860 nan 8.290 nan 0.000 0.539 97 Q N 0.136 120.023 119.800 0.144 0.000 2.137 97 Q HA -0.032 4.310 4.340 0.003 0.000 0.198 97 Q C 2.270 178.349 176.000 0.133 0.000 0.960 97 Q CA 1.522 57.395 55.803 0.118 0.000 0.847 97 Q CB -0.121 28.659 28.738 0.070 0.000 0.915 97 Q HN 0.586 nan 8.270 nan 0.000 0.448 98 E N -0.206 120.085 120.200 0.152 0.000 2.047 98 E HA -0.212 4.140 4.350 0.003 0.000 0.191 98 E C 1.686 178.426 176.600 0.233 0.000 0.987 98 E CA 1.281 57.780 56.400 0.165 0.000 0.799 98 E CB -0.437 29.358 29.700 0.159 0.000 0.752 98 E HN 0.424 nan 8.360 nan 0.000 0.449 99 F N 1.520 121.578 119.950 0.180 0.000 2.091 99 F HA -0.198 4.331 4.527 0.002 0.000 0.299 99 F C 2.279 178.212 175.800 0.221 0.000 1.103 99 F CA 2.024 60.157 58.000 0.222 0.000 1.228 99 F CB -0.258 38.902 39.000 0.266 0.000 0.984 99 F HN -0.077 nan 8.300 nan 0.000 0.477 100 R N -0.300 120.253 120.500 0.088 0.000 2.103 100 R HA -0.171 4.171 4.340 0.003 0.000 0.242 100 R C 2.192 178.467 176.300 -0.041 0.000 1.142 100 R CA 1.751 57.837 56.100 -0.023 0.000 0.960 100 R CB -0.734 29.618 30.300 0.087 0.000 0.858 100 R HN 0.290 nan 8.270 nan 0.000 0.439 101 V N 0.608 120.533 119.914 0.018 0.000 2.307 101 V HA -0.231 3.890 4.120 0.003 0.000 0.245 101 V C 2.353 178.469 176.094 0.037 0.000 1.045 101 V CA 1.529 63.846 62.300 0.028 0.000 1.024 101 V CB -0.407 31.445 31.823 0.048 0.000 0.651 101 V HN 0.316 nan 8.190 nan 0.000 0.449 102 Q N 0.169 120.003 119.800 0.056 0.000 2.152 102 Q HA -0.226 4.116 4.340 0.003 0.000 0.206 102 Q C 2.544 178.610 176.000 0.110 0.000 0.985 102 Q CA 2.431 58.308 55.803 0.123 0.000 0.863 102 Q CB -0.954 27.906 28.738 0.204 0.000 0.904 102 Q HN 0.809 nan 8.270 nan 0.000 0.422 103 T N -1.558 112.962 114.554 -0.057 0.000 2.915 103 T HA -0.094 4.258 4.350 0.003 0.000 0.269 103 T C 1.811 176.603 174.700 0.152 0.000 1.071 103 T CA 0.792 62.905 62.100 0.021 0.000 1.132 103 T CB 0.025 68.809 68.868 -0.140 0.000 0.878 103 T HN 0.014 nan 8.240 nan 0.000 0.479 104 M N 1.265 120.905 119.600 0.067 0.000 2.086 104 M HA 0.037 4.518 4.480 0.003 0.000 0.261 104 M C 2.325 178.650 176.300 0.043 0.000 1.067 104 M CA 1.681 57.014 55.300 0.055 0.000 1.116 104 M CB -0.864 31.747 32.600 0.019 0.000 1.348 104 M HN 0.395 nan 8.290 nan 0.000 0.407 105 K N -1.239 119.188 120.400 0.045 0.000 2.147 105 K HA -0.217 4.104 4.320 0.003 0.000 0.205 105 K C 1.821 178.380 176.600 -0.067 0.000 1.049 105 K CA 1.555 57.850 56.287 0.014 0.000 0.936 105 K CB -0.328 32.224 32.500 0.088 0.000 0.722 105 K HN 0.423 nan 8.250 nan 0.000 0.446 106 W N 0.689 121.819 121.300 -0.283 0.000 2.407 106 W HA -0.208 4.453 4.660 0.001 0.000 0.305 106 W C 1.923 178.148 176.519 -0.490 0.000 1.196 106 W CA 1.005 58.006 57.345 -0.574 0.000 1.311 106 W CB -0.632 28.148 29.460 -1.133 0.000 1.135 106 W HN 0.063 nan 8.180 nan 0.000 0.514 107 Y N 1.282 121.251 120.300 -0.551 0.000 2.315 107 Y HA -0.204 4.347 4.550 0.002 0.000 0.288 107 Y C 2.346 177.948 175.900 -0.496 0.000 1.154 107 Y CA 2.611 60.307 58.100 -0.674 0.000 1.229 107 Y CB -0.629 37.628 38.460 -0.339 0.000 0.980 107 Y HN 0.050 nan 8.280 nan 0.000 0.540 108 A N -0.675 121.987 122.820 -0.262 0.000 1.930 108 A HA -0.094 4.228 4.320 0.003 0.000 0.215 108 A C 2.065 179.376 177.584 -0.456 0.000 1.176 108 A CA 1.456 53.341 52.037 -0.253 0.000 0.632 108 A CB -0.393 18.519 19.000 -0.148 0.000 0.819 108 A HN 0.405 nan 8.150 nan 0.000 0.445 109 M N -0.967 118.213 119.600 -0.699 0.000 2.160 109 M HA 0.203 4.685 4.480 0.003 0.000 0.264 109 M C 0.057 175.666 176.300 -1.153 0.000 1.073 109 M CA 0.803 55.501 55.300 -1.004 0.000 1.142 109 M CB -1.184 30.556 32.600 -1.434 0.000 1.358 109 M HN 0.301 nan 8.290 nan 0.000 0.422 110 F N -0.501 119.095 119.950 -0.590 0.000 2.497 110 F HA 0.625 5.154 4.527 0.002 0.000 0.331 110 F C 0.408 175.852 175.800 -0.593 0.000 1.060 110 F CA -1.487 56.291 58.000 -0.370 0.000 0.989 110 F CB 0.601 39.398 39.000 -0.338 0.000 1.245 110 F HN -0.049 nan 8.300 nan 0.000 0.486 111 A N 1.989 124.673 122.820 -0.226 0.000 2.802 111 A HA 0.610 4.932 4.320 0.003 0.000 0.344 111 A C -2.765 174.547 177.584 -0.453 0.000 1.215 111 A CA -1.603 50.086 52.037 -0.580 0.000 0.821 111 A CB -0.689 18.074 19.000 -0.395 0.000 1.099 111 A HN 0.376 nan 8.150 nan 0.000 0.479 112 P HA 0.282 nan 4.420 nan 0.000 0.272 112 P C 0.793 178.075 177.300 -0.031 0.000 1.223 112 P CA -0.190 62.761 63.100 -0.247 0.000 0.784 112 P CB 1.172 32.409 31.700 -0.772 0.000 0.923 113 K N -0.570 119.933 120.400 0.170 0.000 2.287 113 K HA 0.223 4.545 4.320 0.003 0.000 0.199 113 K C 0.984 177.750 176.600 0.277 0.000 1.061 113 K CA 0.772 57.172 56.287 0.188 0.000 0.976 113 K CB -0.014 32.580 32.500 0.156 0.000 0.898 113 K HN 0.814 nan 8.250 nan 0.000 0.492 114 S N -0.458 115.471 115.700 0.382 0.000 2.607 114 S HA 0.782 5.254 4.470 0.003 0.000 0.273 114 S C -1.516 173.329 174.600 0.407 0.000 1.148 114 S CA -0.921 57.542 58.200 0.439 0.000 0.833 114 S CB 1.822 65.344 63.200 0.535 0.000 1.130 114 S HN 0.096 nan 8.310 nan 0.000 0.470 115 L N 0.662 122.059 121.223 0.290 0.000 2.472 115 L HA 0.585 4.927 4.340 0.003 0.000 0.260 115 L C -1.354 175.539 176.870 0.038 0.000 0.963 115 L CA -0.163 54.700 54.840 0.039 0.000 0.829 115 L CB 2.208 44.219 42.059 -0.081 0.000 1.348 115 L HN 0.934 nan 8.230 nan 0.000 0.408 116 Q N 1.841 121.582 119.800 -0.099 0.000 2.342 116 Q HA 0.873 5.215 4.340 0.003 0.000 0.267 116 Q C -1.234 174.697 176.000 -0.114 0.000 1.038 116 Q CA -0.611 55.212 55.803 0.032 0.000 0.832 116 Q CB 2.268 31.055 28.738 0.081 0.000 1.323 116 Q HN 0.767 nan 8.270 nan 0.000 0.448 117 S N 0.460 116.150 115.700 -0.017 0.000 2.595 117 S HA 0.263 4.735 4.470 0.003 0.000 0.270 117 S C -1.221 173.414 174.600 0.058 0.000 1.145 117 S CA -1.107 57.010 58.200 -0.137 0.000 0.825 117 S CB 1.076 63.919 63.200 -0.595 0.000 1.107 117 S HN 0.659 nan 8.310 nan 0.000 0.461 118 D N 1.108 121.582 120.400 0.123 0.000 2.369 118 D HA 0.100 4.741 4.640 0.003 0.000 0.241 118 D C 0.120 176.546 176.300 0.211 0.000 1.271 118 D CA -0.418 53.676 54.000 0.156 0.000 0.942 118 D CB 0.018 40.899 40.800 0.135 0.000 1.129 118 D HN 0.514 nan 8.370 nan 0.000 0.476 119 N N -0.648 118.120 118.700 0.114 0.000 2.466 119 N HA 0.105 4.847 4.740 0.003 0.000 0.211 119 N C 0.686 176.220 175.510 0.040 0.000 1.256 119 N CA 0.075 53.171 53.050 0.077 0.000 0.840 119 N CB -0.416 38.091 38.487 0.034 0.000 1.079 119 N HN 0.526 nan 8.380 nan 0.000 0.466 120 G N 1.512 110.342 108.800 0.050 0.000 2.647 120 G HA2 0.010 3.972 3.960 0.003 0.000 0.234 120 G HA3 0.010 3.972 3.960 0.003 0.000 0.234 120 G C -1.253 173.507 174.900 -0.233 0.000 1.252 120 G CA -0.718 44.279 45.100 -0.172 0.000 0.846 120 G HN 0.108 nan 8.290 nan 0.000 0.589 121 P HA -0.112 nan 4.420 nan 0.000 0.214 121 P C 2.237 179.417 177.300 -0.199 0.000 1.162 121 P CA 2.147 65.135 63.100 -0.186 0.000 0.879 121 P CB 0.048 31.643 31.700 -0.175 0.000 0.786 122 A N -1.052 121.560 122.820 -0.348 0.000 1.948 122 A HA -0.219 4.103 4.320 0.003 0.000 0.220 122 A C 1.904 179.400 177.584 -0.148 0.000 1.177 122 A CA 1.787 53.669 52.037 -0.258 0.000 0.636 122 A CB -1.771 17.027 19.000 -0.338 0.000 0.815 122 A HN 0.080 nan 8.150 nan 0.000 0.449 123 F N -0.864 118.955 119.950 -0.218 0.000 2.293 123 F HA 0.027 4.556 4.527 0.005 0.000 0.297 123 F C 2.249 178.029 175.800 -0.034 0.000 1.089 123 F CA 0.517 58.431 58.000 -0.144 0.000 1.377 123 F CB -0.875 38.049 39.000 -0.126 0.000 1.051 123 F HN 0.030 nan 8.300 nan 0.000 0.511 124 V N -0.346 119.629 119.914 0.102 0.000 3.174 124 V HA 0.226 4.348 4.120 0.003 0.000 0.254 124 V C 1.456 177.572 176.094 0.038 0.000 1.120 124 V CA 0.213 62.533 62.300 0.033 0.000 1.114 124 V CB -1.211 30.619 31.823 0.011 0.000 0.756 124 V HN 0.213 nan 8.190 nan 0.000 0.467 125 A N 0.480 123.330 122.820 0.050 0.000 2.632 125 A HA -0.178 4.144 4.320 0.003 0.000 0.229 125 A C 1.572 179.198 177.584 0.070 0.000 1.047 125 A CA 0.879 52.950 52.037 0.056 0.000 0.754 125 A CB -0.076 18.970 19.000 0.077 0.000 0.969 125 A HN 0.553 nan 8.150 nan 0.000 0.509 126 E N 1.085 121.317 120.200 0.053 0.000 2.106 126 E HA -0.129 4.222 4.350 0.003 0.000 0.192 126 E C 1.976 178.618 176.600 0.070 0.000 0.984 126 E CA 1.358 57.790 56.400 0.053 0.000 0.806 126 E CB -0.025 29.697 29.700 0.038 0.000 0.750 126 E HN 0.830 nan 8.360 nan 0.000 0.458 127 S N -0.043 115.700 115.700 0.073 0.000 2.382 127 S HA -0.133 4.339 4.470 0.003 0.000 0.228 127 S C 2.044 176.712 174.600 0.113 0.000 1.027 127 S CA 1.499 59.744 58.200 0.075 0.000 0.991 127 S CB -0.384 62.855 63.200 0.065 0.000 0.823 127 S HN 0.278 nan 8.310 nan 0.000 0.469 128 T N 2.023 116.676 114.554 0.166 0.000 2.737 128 T HA -0.109 4.243 4.350 0.003 0.000 0.265 128 T C 1.922 176.772 174.700 0.250 0.000 1.038 128 T CA 1.189 63.447 62.100 0.264 0.000 1.144 128 T CB -0.307 68.796 68.868 0.391 0.000 0.866 128 T HN 0.405 nan 8.240 nan 0.000 0.434 129 Q N 0.106 120.015 119.800 0.182 0.000 2.181 129 Q HA -0.049 4.293 4.340 0.003 0.000 0.205 129 Q C 2.172 178.257 176.000 0.141 0.000 0.980 129 Q CA 1.049 56.938 55.803 0.143 0.000 0.862 129 Q CB -0.201 28.583 28.738 0.077 0.000 0.905 129 Q HN 0.503 nan 8.270 nan 0.000 0.429 130 L N -0.198 121.098 121.223 0.121 0.000 2.131 130 L HA -0.152 4.190 4.340 0.003 0.000 0.206 130 L C 2.316 179.266 176.870 0.133 0.000 1.087 130 L CA 0.234 55.140 54.840 0.111 0.000 0.767 130 L CB -0.349 41.755 42.059 0.076 0.000 0.917 130 L HN 0.299 nan 8.230 nan 0.000 0.441 131 L N -0.258 121.038 121.223 0.122 0.000 2.083 131 L HA -0.203 4.139 4.340 0.003 0.000 0.209 131 L C 2.497 179.476 176.870 0.181 0.000 1.083 131 L CA 1.784 56.691 54.840 0.111 0.000 0.752 131 L CB -0.380 41.727 42.059 0.081 0.000 0.899 131 L HN 0.159 nan 8.230 nan 0.000 0.433 132 M N -0.988 118.746 119.600 0.223 0.000 2.159 132 M HA -0.173 4.308 4.480 0.003 0.000 0.263 132 M C 2.335 178.756 176.300 0.203 0.000 1.063 132 M CA 1.386 56.841 55.300 0.258 0.000 1.110 132 M CB -1.257 31.557 32.600 0.356 0.000 1.374 132 M HN 0.152 nan 8.290 nan 0.000 0.411 133 K N -0.520 119.987 120.400 0.178 0.000 2.025 133 K HA -0.158 4.164 4.320 0.003 0.000 0.207 133 K C 1.943 178.618 176.600 0.126 0.000 1.049 133 K CA 1.218 57.589 56.287 0.140 0.000 0.933 133 K CB -1.299 31.274 32.500 0.122 0.000 0.714 133 K HN 0.520 nan 8.250 nan 0.000 0.438 134 Y N 1.116 121.425 120.300 0.015 0.000 2.193 134 Y HA -0.165 4.387 4.550 0.004 0.000 0.285 134 Y C 1.737 177.587 175.900 -0.082 0.000 1.166 134 Y CA 1.749 59.834 58.100 -0.026 0.000 1.181 134 Y CB -0.158 38.285 38.460 -0.029 0.000 0.976 134 Y HN 0.028 nan 8.280 nan 0.000 0.520 135 L N -0.598 120.638 121.223 0.023 0.000 2.509 135 L HA 0.195 4.537 4.340 0.003 0.000 0.222 135 L C 1.382 178.171 176.870 -0.133 0.000 1.123 135 L CA 0.546 55.239 54.840 -0.246 0.000 0.856 135 L CB -0.531 41.287 42.059 -0.400 0.000 0.985 135 L HN 0.432 nan 8.230 nan 0.000 0.456 136 G N 1.628 110.430 108.800 0.003 0.000 2.291 136 G HA2 -0.237 3.725 3.960 0.003 0.000 0.271 136 G HA3 -0.237 3.725 3.960 0.003 0.000 0.271 136 G C -0.174 174.819 174.900 0.155 0.000 1.099 136 G CA -0.266 44.875 45.100 0.069 0.000 0.919 136 G HN 0.259 nan 8.290 nan 0.000 0.496 137 I N -0.246 120.441 120.570 0.195 0.000 2.436 137 I HA 0.291 4.462 4.170 0.003 0.000 0.289 137 I C 0.292 176.569 176.117 0.266 0.000 1.010 137 I CA -0.754 60.706 61.300 0.267 0.000 1.098 137 I CB 1.882 40.094 38.000 0.353 0.000 1.266 137 I HN 0.089 nan 8.210 nan 0.000 0.434 138 E N 5.169 125.526 120.200 0.262 0.000 1.865 138 E HA 0.064 4.416 4.350 0.003 0.000 0.269 138 E C -0.379 176.419 176.600 0.330 0.000 1.177 138 E CA -0.034 56.519 56.400 0.254 0.000 0.932 138 E CB 0.172 30.000 29.700 0.212 0.000 1.066 138 E HN 0.438 nan 8.360 nan 0.000 0.405 139 H N 2.870 122.061 119.070 0.201 0.000 2.690 139 H HA 0.133 4.690 4.556 0.002 0.000 0.289 139 H C -0.244 175.171 175.328 0.144 0.000 1.089 139 H CA -0.774 55.386 56.048 0.186 0.000 1.299 139 H CB 0.549 30.426 29.762 0.192 0.000 1.405 139 H HN 0.342 nan 8.280 nan 0.000 0.463 140 T N 2.536 117.324 114.554 0.391 0.000 2.875 140 T HA 0.399 4.750 4.350 0.003 0.000 0.284 140 T C 0.294 175.106 174.700 0.185 0.000 0.995 140 T CA -0.817 61.409 62.100 0.210 0.000 1.060 140 T CB 1.882 70.861 68.868 0.185 0.000 0.967 140 T HN 0.518 nan 8.240 nan 0.000 0.476 148 Q N -0.428 119.385 119.800 0.023 0.000 2.402 148 Q HA 0.083 4.424 4.340 0.003 0.000 0.231 148 Q C 1.622 177.641 176.000 0.032 0.000 0.888 148 Q CA 1.317 57.135 55.803 0.025 0.000 0.938 148 Q CB 0.366 29.118 28.738 0.023 0.000 1.086 148 Q HN 0.363 nan 8.270 nan 0.000 0.543 149 S N 0.921 116.643 115.700 0.036 0.000 2.395 149 S HA -0.064 4.408 4.470 0.003 0.000 0.225 149 S C 1.952 176.576 174.600 0.040 0.000 1.027 149 S CA 0.423 58.650 58.200 0.044 0.000 0.965 149 S CB -0.052 63.179 63.200 0.051 0.000 0.812 149 S HN 0.100 nan 8.310 nan 0.000 0.482 150 Q N 1.225 121.043 119.800 0.030 0.000 2.224 150 Q HA 0.142 4.483 4.340 0.003 0.000 0.203 150 Q C 2.410 178.428 176.000 0.031 0.000 0.970 150 Q CA 1.357 57.174 55.803 0.024 0.000 0.865 150 Q CB -0.660 28.087 28.738 0.015 0.000 0.922 150 Q HN 0.745 nan 8.270 nan 0.000 0.445 151 A N 0.719 123.558 122.820 0.032 0.000 1.840 151 A HA -0.131 4.191 4.320 0.003 0.000 0.214 151 A C 2.107 179.716 177.584 0.043 0.000 1.198 151 A CA 1.111 53.167 52.037 0.033 0.000 0.608 151 A CB -0.798 18.217 19.000 0.026 0.000 0.839 151 A HN 0.336 nan 8.150 nan 0.000 0.443 152 L N -0.124 121.124 121.223 0.042 0.000 2.079 152 L HA -0.130 4.212 4.340 0.003 0.000 0.210 152 L C 2.307 179.219 176.870 0.071 0.000 1.081 152 L CA 1.862 56.729 54.840 0.045 0.000 0.752 152 L CB -0.389 41.692 42.059 0.037 0.000 0.896 152 L HN 0.152 nan 8.230 nan 0.000 0.433 153 V N -0.609 119.362 119.914 0.095 0.000 2.255 153 V HA -0.223 3.898 4.120 0.003 0.000 0.243 153 V C 2.606 178.844 176.094 0.240 0.000 1.038 153 V CA 1.692 64.104 62.300 0.187 0.000 1.008 153 V CB -0.394 31.511 31.823 0.138 0.000 0.645 153 V HN 0.474 nan 8.190 nan 0.000 0.449 154 E N 0.620 120.894 120.200 0.123 0.000 2.108 154 E HA -0.290 4.062 4.350 0.003 0.000 0.203 154 E C 2.332 179.001 176.600 0.114 0.000 1.022 154 E CA 2.636 59.099 56.400 0.105 0.000 0.823 154 E CB -0.408 29.324 29.700 0.054 0.000 0.744 154 E HN 0.511 nan 8.360 nan 0.000 0.456 155 R N -0.338 120.211 120.500 0.082 0.000 2.081 155 R HA -0.095 4.246 4.340 0.003 0.000 0.235 155 R C 2.642 178.978 176.300 0.059 0.000 1.131 155 R CA 2.072 58.208 56.100 0.061 0.000 0.960 155 R CB -1.785 28.539 30.300 0.039 0.000 0.856 155 R HN 0.327 nan 8.270 nan 0.000 0.436 156 T N -0.093 114.495 114.554 0.057 0.000 2.708 156 T HA -0.122 4.230 4.350 0.003 0.000 0.266 156 T C 1.863 176.538 174.700 -0.041 0.000 1.037 156 T CA 1.712 63.807 62.100 -0.007 0.000 1.146 156 T CB -0.385 68.455 68.868 -0.047 0.000 0.865 156 T HN 0.780 nan 8.240 nan 0.000 0.435 157 H N 0.903 119.990 119.070 0.028 0.000 2.387 157 H HA 0.034 4.591 4.556 0.002 0.000 0.299 157 H C 2.861 178.220 175.328 0.052 0.000 1.090 157 H CA 1.891 57.963 56.048 0.040 0.000 1.332 157 H CB -0.414 29.376 29.762 0.046 0.000 1.386 157 H HN 0.459 nan 8.280 nan 0.000 0.516 158 Q N 0.218 120.110 119.800 0.154 0.000 2.049 158 Q HA -0.116 4.226 4.340 0.003 0.000 0.198 158 Q C 2.469 178.514 176.000 0.075 0.000 0.971 158 Q CA 1.781 57.650 55.803 0.110 0.000 0.833 158 Q CB -1.292 27.498 28.738 0.086 0.000 0.896 158 Q HN 0.544 nan 8.270 nan 0.000 0.434 159 T N 1.101 115.684 114.554 0.048 0.000 2.803 159 T HA -0.105 4.246 4.350 0.003 0.000 0.269 159 T C 1.906 176.612 174.700 0.010 0.000 1.052 159 T CA 1.279 63.394 62.100 0.025 0.000 1.136 159 T CB -0.288 68.585 68.868 0.010 0.000 0.864 159 T HN 0.361 nan 8.240 nan 0.000 0.467 160 L N 1.135 122.355 121.223 -0.004 0.000 1.994 160 L HA 0.009 4.351 4.340 0.003 0.000 0.208 160 L C 2.277 179.137 176.870 -0.016 0.000 1.071 160 L CA 1.813 56.632 54.840 -0.035 0.000 0.745 160 L CB -0.528 41.487 42.059 -0.073 0.000 0.892 160 L HN 0.068 nan 8.230 nan 0.000 0.431 161 K N -0.734 119.701 120.400 0.057 0.000 2.032 161 K HA -0.219 4.103 4.320 0.003 0.000 0.209 161 K C 2.063 178.730 176.600 0.112 0.000 1.048 161 K CA 1.574 57.937 56.287 0.127 0.000 0.927 161 K CB -0.357 32.290 32.500 0.245 0.000 0.712 161 K HN 0.305 nan 8.250 nan 0.000 0.441 162 N N 0.472 119.225 118.700 0.089 0.000 2.069 162 N HA -0.157 4.585 4.740 0.003 0.000 0.191 162 N C 1.701 177.240 175.510 0.048 0.000 1.031 162 N CA 2.199 55.294 53.050 0.076 0.000 0.852 162 N CB -0.362 38.160 38.487 0.059 0.000 1.018 162 N HN 0.305 nan 8.380 nan 0.000 0.423 163 T N -1.722 112.842 114.554 0.016 0.000 3.055 163 T HA 0.070 4.422 4.350 0.003 0.000 0.265 163 T C 2.135 176.817 174.700 -0.030 0.000 1.111 163 T CA 0.256 62.355 62.100 -0.001 0.000 1.118 163 T CB -0.292 68.571 68.868 -0.008 0.000 0.909 163 T HN 0.132 nan 8.240 nan 0.000 0.501 164 L N 0.476 121.655 121.223 -0.073 0.000 1.994 164 L HA -0.045 4.297 4.340 0.003 0.000 0.208 164 L C 2.983 179.828 176.870 -0.041 0.000 1.071 164 L CA 1.986 56.731 54.840 -0.159 0.000 0.745 164 L CB -0.531 41.302 42.059 -0.377 0.000 0.892 164 L HN 0.333 nan 8.230 nan 0.000 0.431 165 E N 0.339 120.576 120.200 0.062 0.000 2.171 165 E HA -0.253 4.098 4.350 0.003 0.000 0.197 165 E C 2.054 178.711 176.600 0.095 0.000 0.997 165 E CA 1.481 57.967 56.400 0.144 0.000 0.810 165 E CB 0.128 29.926 29.700 0.163 0.000 0.738 165 E HN 0.315 nan 8.360 nan 0.000 0.467 166 K N -0.681 119.757 120.400 0.064 0.000 2.167 166 K HA 0.009 4.330 4.320 0.003 0.000 0.203 166 K C 1.932 178.575 176.600 0.072 0.000 1.052 166 K CA 0.798 57.120 56.287 0.059 0.000 0.956 166 K CB 0.171 32.699 32.500 0.045 0.000 0.735 166 K HN 0.215 nan 8.250 nan 0.000 0.451 167 L N 0.834 122.106 121.223 0.081 0.000 2.316 167 L HA 0.101 4.443 4.340 0.003 0.000 0.207 167 L C 2.392 179.398 176.870 0.227 0.000 1.070 167 L CA 0.248 55.187 54.840 0.166 0.000 0.820 167 L CB -0.318 41.828 42.059 0.145 0.000 0.992 167 L HN 0.160 nan 8.230 nan 0.000 0.466 168 I N -1.069 119.577 120.570 0.126 0.000 2.423 168 I HA -0.141 4.031 4.170 0.003 0.000 0.254 168 I C -0.707 175.511 176.117 0.168 0.000 1.151 168 I CA 0.991 62.380 61.300 0.148 0.000 1.421 168 I CB -1.739 36.334 38.000 0.122 0.000 1.079 168 I HN 0.146 nan 8.210 nan 0.000 0.431 169 P HA -0.046 nan 4.420 nan 0.000 0.222 169 P C 1.590 178.896 177.300 0.010 0.000 1.147 169 P CA 1.505 64.647 63.100 0.070 0.000 0.790 169 P CB -0.010 31.722 31.700 0.053 0.000 0.780 170 M N -3.124 116.456 119.600 -0.034 0.000 2.428 170 M HA 0.161 4.643 4.480 0.003 0.000 0.239 170 M C -0.280 175.694 176.300 -0.543 0.000 1.121 170 M CA 0.459 55.582 55.300 -0.295 0.000 1.019 170 M CB 0.154 32.489 32.600 -0.442 0.000 1.485 170 M HN -0.206 nan 8.290 nan 0.000 0.484 171 F N -0.672 119.279 119.950 0.002 0.000 2.529 171 F HA 0.312 4.840 4.527 0.003 0.000 0.320 171 F C 0.912 176.725 175.800 0.020 0.000 1.118 171 F CA -1.068 56.932 58.000 -0.001 0.000 0.915 171 F CB 0.974 39.957 39.000 -0.029 0.000 1.161 171 F HN -0.111 nan 8.300 nan 0.000 0.445 172 N N 1.713 120.519 118.700 0.177 0.000 2.058 172 N HA -0.047 4.695 4.740 0.003 0.000 0.191 172 N C 0.486 176.087 175.510 0.153 0.000 1.037 172 N CA 1.040 54.167 53.050 0.129 0.000 0.848 172 N CB 0.118 38.662 38.487 0.094 0.000 1.021 172 N HN 0.661 nan 8.380 nan 0.000 0.422 173 A N -0.737 122.182 122.820 0.164 0.000 2.327 173 A HA 0.240 4.561 4.320 0.003 0.000 0.283 173 A C 0.470 178.147 177.584 0.155 0.000 1.127 173 A CA -0.533 51.592 52.037 0.147 0.000 0.810 173 A CB 0.119 19.182 19.000 0.106 0.000 1.066 173 A HN 0.467 nan 8.150 nan 0.000 0.492 174 F N 1.280 121.254 119.950 0.040 0.000 2.146 174 F HA -0.105 4.424 4.527 0.003 0.000 0.298 174 F C 1.872 177.647 175.800 -0.042 0.000 1.096 174 F CA 2.376 60.382 58.000 0.010 0.000 1.275 174 F CB -0.045 38.968 39.000 0.021 0.000 1.008 174 F HN 0.744 nan 8.300 nan 0.000 0.480 175 E N 0.322 120.589 120.200 0.111 0.000 2.130 175 E HA -0.220 4.132 4.350 0.003 0.000 0.196 175 E C 2.403 178.897 176.600 -0.177 0.000 0.998 175 E CA 1.876 58.271 56.400 -0.009 0.000 0.806 175 E CB -0.564 29.175 29.700 0.065 0.000 0.738 175 E HN 0.527 nan 8.360 nan 0.000 0.459 176 S N -0.210 115.387 115.700 -0.172 0.000 2.436 176 S HA 0.099 4.571 4.470 0.003 0.000 0.228 176 S C 2.138 176.313 174.600 -0.708 0.000 1.014 176 S CA 0.539 58.552 58.200 -0.311 0.000 0.950 176 S CB -0.027 63.089 63.200 -0.139 0.000 0.784 176 S HN 0.278 nan 8.310 nan 0.000 0.504 177 A N 1.780 124.223 122.820 -0.628 0.000 1.930 177 A HA 0.143 4.465 4.320 0.003 0.000 0.217 177 A C 2.147 179.351 177.584 -0.633 0.000 1.175 177 A CA 1.295 52.908 52.037 -0.707 0.000 0.627 177 A CB -0.719 18.065 19.000 -0.360 0.000 0.815 177 A HN 0.474 nan 8.150 nan 0.000 0.443 178 L N -0.264 120.562 121.223 -0.661 0.000 2.056 178 L HA 0.015 4.357 4.340 0.003 0.000 0.207 178 L C 2.657 179.330 176.870 -0.328 0.000 1.078 178 L CA 2.002 56.533 54.840 -0.516 0.000 0.749 178 L CB -0.911 40.846 42.059 -0.502 0.000 0.901 178 L HN 0.333 nan 8.230 nan 0.000 0.433 179 A N -0.395 122.240 122.820 -0.309 0.000 1.883 179 A HA -0.126 4.196 4.320 0.003 0.000 0.217 179 A C 2.374 179.818 177.584 -0.232 0.000 1.186 179 A CA 1.756 53.666 52.037 -0.212 0.000 0.624 179 A CB -1.675 17.213 19.000 -0.188 0.000 0.822 179 A HN 0.517 nan 8.150 nan 0.000 0.444 180 G N -0.808 107.756 108.800 -0.393 0.000 2.469 180 G HA2 -0.298 3.664 3.960 0.003 0.000 0.219 180 G HA3 -0.298 3.664 3.960 0.003 0.000 0.219 180 G C 1.805 176.596 174.900 -0.182 0.000 1.150 180 G CA 2.308 47.207 45.100 -0.335 0.000 0.763 180 G HN 0.773 nan 8.290 nan 0.000 0.561 181 T N -0.289 114.141 114.554 -0.207 0.000 2.867 181 T HA 0.060 4.412 4.350 0.003 0.000 0.268 181 T C 2.426 177.076 174.700 -0.084 0.000 1.057 181 T CA 1.000 63.023 62.100 -0.127 0.000 1.136 181 T CB -0.247 68.532 68.868 -0.148 0.000 0.874 181 T HN 0.199 nan 8.240 nan 0.000 0.466 182 L N 0.000 121.172 121.223 -0.085 0.000 2.083 182 L HA 0.012 4.354 4.340 0.003 0.000 0.209 182 L C 2.721 179.586 176.870 -0.009 0.000 1.083 182 L CA 1.341 56.166 54.840 -0.026 0.000 0.752 182 L CB -0.539 41.526 42.059 0.010 0.000 0.899 182 L HN 0.335 nan 8.230 nan 0.000 0.433 183 I N -0.212 120.342 120.570 -0.027 0.000 2.202 183 I HA -0.286 3.886 4.170 0.003 0.000 0.242 183 I C 2.790 178.907 176.117 -0.001 0.000 1.091 183 I CA 1.946 63.242 61.300 -0.008 0.000 1.368 183 I CB -0.468 37.525 38.000 -0.012 0.000 1.058 183 I HN 0.396 nan 8.210 nan 0.000 0.410 184 T N -0.418 114.131 114.554 -0.009 0.000 2.904 184 T HA -0.036 4.316 4.350 0.003 0.000 0.267 184 T C 1.759 176.460 174.700 0.000 0.000 1.059 184 T CA 0.903 63.004 62.100 0.001 0.000 1.137 184 T CB -0.358 68.513 68.868 0.005 0.000 0.879 184 T HN 0.277 nan 8.240 nan 0.000 0.467 185 L N 0.205 121.424 121.223 -0.007 0.000 2.375 185 L HA 0.271 4.613 4.340 0.003 0.000 0.215 185 L C 2.373 179.244 176.870 0.002 0.000 1.108 185 L CA 0.466 55.302 54.840 -0.006 0.000 0.830 185 L CB -0.281 41.768 42.059 -0.016 0.000 0.959 185 L HN 0.223 nan 8.230 nan 0.000 0.457 186 N N -0.481 118.225 118.700 0.010 0.000 2.482 186 N HA 0.167 4.909 4.740 0.003 0.000 0.179 186 N C 1.700 177.226 175.510 0.027 0.000 1.039 186 N CA 0.853 53.915 53.050 0.021 0.000 0.884 186 N CB 0.773 39.282 38.487 0.036 0.000 1.113 186 N HN 0.209 nan 8.380 nan 0.000 0.440 187 I N -0.291 120.293 120.570 0.025 0.000 3.443 187 I HA 0.084 4.255 4.170 0.003 0.000 0.277 187 I C 1.495 177.625 176.117 0.021 0.000 1.169 187 I CA 0.165 61.481 61.300 0.027 0.000 1.419 187 I CB 0.280 38.297 38.000 0.028 0.000 1.331 187 I HN -0.203 nan 8.210 nan 0.000 0.458 188 K N 1.407 121.817 120.400 0.017 0.000 2.167 188 K HA 0.017 4.339 4.320 0.003 0.000 0.203 188 K C 1.110 177.717 176.600 0.011 0.000 1.052 188 K CA 0.502 56.798 56.287 0.015 0.000 0.956 188 K CB -0.321 32.188 32.500 0.016 0.000 0.735 188 K HN 0.163 nan 8.250 nan 0.000 0.451 189 R N 2.283 122.789 120.500 0.010 0.000 2.288 189 R HA 0.051 4.393 4.340 0.003 0.000 0.330 189 R C -0.799 175.504 176.300 0.005 0.000 1.069 189 R CA 0.199 56.303 56.100 0.006 0.000 0.941 189 R CB 0.204 30.506 30.300 0.004 0.000 0.998 189 R HN -0.109 nan 8.270 nan 0.000 0.452 190 K N 2.752 123.154 120.400 0.002 0.000 2.318 190 K HA 0.609 4.931 4.320 0.003 0.000 0.249 190 K C -0.384 176.212 176.600 -0.006 0.000 0.942 190 K CA -1.028 55.258 56.287 -0.001 0.000 0.808 190 K CB 2.368 34.867 32.500 -0.002 0.000 1.189 190 K HN 0.723 nan 8.250 nan 0.000 0.428 191 G N -0.383 108.411 108.800 -0.011 0.000 2.870 191 G HA2 0.591 4.552 3.960 0.003 0.000 0.299 191 G HA3 0.591 4.552 3.960 0.003 0.000 0.299 191 G C 0.128 175.015 174.900 -0.022 0.000 1.324 191 G CA -0.187 44.904 45.100 -0.014 0.000 0.808 191 G HN 0.742 nan 8.290 nan 0.000 0.535 192 G N -0.575 108.211 108.800 -0.025 0.000 2.685 192 G HA2 -0.284 3.678 3.960 0.003 0.000 0.329 192 G HA3 -0.284 3.678 3.960 0.003 0.000 0.329 192 G C 0.970 175.850 174.900 -0.033 0.000 1.271 192 G CA 0.949 46.029 45.100 -0.033 0.000 1.003 192 G HN 1.235 nan 8.290 nan 0.000 0.549 193 L N 2.108 123.305 121.223 -0.043 0.000 2.653 193 L HA 0.503 4.845 4.340 0.003 0.000 0.231 193 L C 1.768 178.618 176.870 -0.034 0.000 1.153 193 L CA 0.993 55.809 54.840 -0.040 0.000 0.933 193 L CB 0.350 42.380 42.059 -0.049 0.000 1.175 193 L HN 1.722 nan 8.230 nan 0.000 0.473 194 G N -0.387 108.394 108.800 -0.030 0.000 2.148 194 G HA2 -0.190 3.772 3.960 0.003 0.000 0.120 194 G HA3 -0.190 3.772 3.960 0.003 0.000 0.120 194 G C 0.166 175.053 174.900 -0.021 0.000 1.034 194 G CA -0.056 45.031 45.100 -0.022 0.000 0.710 194 G HN 0.234 nan 8.290 nan 0.000 0.495 195 T N -0.655 113.881 114.554 -0.030 0.000 2.867 195 T HA 0.772 5.123 4.350 0.003 0.000 0.282 195 T C 0.536 175.230 174.700 -0.011 0.000 1.000 195 T CA 0.322 62.407 62.100 -0.026 0.000 1.042 195 T CB 2.089 70.924 68.868 -0.055 0.000 0.973 195 T HN 1.317 nan 8.240 nan 0.000 0.465 196 S N 1.948 117.652 115.700 0.007 0.000 2.713 196 S HA 0.518 4.989 4.470 0.003 0.000 0.283 196 S C -1.965 172.652 174.600 0.028 0.000 1.161 196 S CA -1.610 56.599 58.200 0.016 0.000 0.999 196 S CB 1.062 64.276 63.200 0.024 0.000 1.039 196 S HN 0.437 nan 8.310 nan 0.000 0.548 197 P HA -0.096 nan 4.420 nan 0.000 0.218 197 P C 1.614 178.965 177.300 0.085 0.000 1.148 197 P CA 1.106 64.227 63.100 0.035 0.000 0.822 197 P CB -0.044 31.660 31.700 0.007 0.000 0.784 198 M N -0.722 118.931 119.600 0.088 0.000 2.175 198 M HA -0.144 4.338 4.480 0.003 0.000 0.264 198 M C 1.269 177.678 176.300 0.181 0.000 1.063 198 M CA 1.819 57.208 55.300 0.148 0.000 1.119 198 M CB -0.450 32.217 32.600 0.111 0.000 1.377 198 M HN -0.209 nan 8.290 nan 0.000 0.415 199 D N 0.957 121.426 120.400 0.115 0.000 2.106 199 D HA -0.193 4.448 4.640 0.003 0.000 0.191 199 D C 1.963 178.344 176.300 0.136 0.000 0.997 199 D CA 1.489 55.551 54.000 0.103 0.000 0.834 199 D CB -0.298 40.529 40.800 0.046 0.000 0.956 199 D HN 0.352 nan 8.370 nan 0.000 0.448 200 I N 0.400 121.038 120.570 0.114 0.000 2.179 200 I HA -0.216 3.955 4.170 0.003 0.000 0.242 200 I C 2.372 178.602 176.117 0.187 0.000 1.088 200 I CA 0.710 62.083 61.300 0.122 0.000 1.357 200 I CB -1.287 36.755 38.000 0.070 0.000 1.051 200 I HN -0.029 nan 8.210 nan 0.000 0.409 201 F N 1.795 121.778 119.950 0.055 0.000 2.069 201 F HA -0.219 4.311 4.527 0.005 0.000 0.298 201 F C 2.553 178.396 175.800 0.072 0.000 1.113 201 F CA 1.731 59.754 58.000 0.040 0.000 1.214 201 F CB -0.412 38.603 39.000 0.024 0.000 0.978 201 F HN -0.098 nan 8.300 nan 0.000 0.474 202 I N -0.556 120.092 120.570 0.131 0.000 2.163 202 I HA -0.333 3.839 4.170 0.003 0.000 0.243 202 I C 2.425 178.526 176.117 -0.026 0.000 1.085 202 I CA 1.770 63.083 61.300 0.022 0.000 1.347 202 I CB -0.610 37.471 38.000 0.135 0.000 1.044 202 I HN 0.287 nan 8.210 nan 0.000 0.408 203 F N 2.199 122.109 119.950 -0.067 0.000 2.095 203 F HA -0.294 4.233 4.527 0.000 0.000 0.298 203 F C 2.323 178.059 175.800 -0.106 0.000 1.104 203 F CA 1.867 59.828 58.000 -0.066 0.000 1.232 203 F CB -0.463 38.515 39.000 -0.037 0.000 0.987 203 F HN 0.082 nan 8.300 nan 0.000 0.475 204 N N 0.736 119.384 118.700 -0.086 0.000 2.149 204 N HA -0.168 4.574 4.740 0.003 0.000 0.188 204 N C 1.834 177.145 175.510 -0.333 0.000 1.019 204 N CA 1.128 54.044 53.050 -0.224 0.000 0.857 204 N CB -0.372 38.044 38.487 -0.117 0.000 0.997 204 N HN 0.253 nan 8.380 nan 0.000 0.426 205 K N 1.047 121.217 120.400 -0.384 0.000 2.097 205 K HA -0.109 4.213 4.320 0.003 0.000 0.205 205 K C 1.886 178.326 176.600 -0.265 0.000 1.050 205 K CA 0.763 56.839 56.287 -0.351 0.000 0.938 205 K CB -0.181 32.071 32.500 -0.413 0.000 0.718 205 K HN 0.257 nan 8.250 nan 0.000 0.442 206 E N 0.784 120.817 120.200 -0.277 0.000 2.046 206 E HA -0.140 4.212 4.350 0.003 0.000 0.190 206 E C 2.092 178.523 176.600 -0.281 0.000 0.982 206 E CA 1.369 57.624 56.400 -0.241 0.000 0.800 206 E CB -0.129 29.447 29.700 -0.207 0.000 0.756 206 E HN 0.027 nan 8.360 nan 0.000 0.449 207 Q N -0.153 119.388 119.800 -0.433 0.000 2.170 207 Q HA -0.176 4.166 4.340 0.003 0.000 0.203 207 Q C 2.305 178.166 176.000 -0.233 0.000 0.976 207 Q CA 1.795 57.368 55.803 -0.384 0.000 0.858 207 Q CB -0.432 27.965 28.738 -0.568 0.000 0.907 207 Q HN 0.562 nan 8.270 nan 0.000 0.433 208 Q N -0.462 119.209 119.800 -0.215 0.000 2.096 208 Q HA -0.153 4.188 4.340 0.003 0.000 0.204 208 Q C 2.398 178.327 176.000 -0.118 0.000 0.982 208 Q CA 1.582 57.298 55.803 -0.145 0.000 0.850 208 Q CB -0.163 28.492 28.738 -0.138 0.000 0.901 208 Q HN 0.366 nan 8.270 nan 0.000 0.422 209 R N 0.442 120.865 120.500 -0.128 0.000 2.073 209 R HA -0.142 4.199 4.340 0.003 0.000 0.234 209 R C 2.190 178.438 176.300 -0.086 0.000 1.134 209 R CA 1.302 57.343 56.100 -0.098 0.000 0.952 209 R CB -0.285 29.957 30.300 -0.098 0.000 0.850 209 R HN 0.263 nan 8.270 nan 0.000 0.433 210 I N 1.256 121.766 120.570 -0.099 0.000 2.113 210 I HA -0.293 3.879 4.170 0.003 0.000 0.242 210 I C 2.183 178.260 176.117 -0.067 0.000 1.064 210 I CA 1.982 63.233 61.300 -0.081 0.000 1.320 210 I CB -0.702 37.242 38.000 -0.093 0.000 1.028 210 I HN 0.379 nan 8.210 nan 0.000 0.406 211 Q N 1.187 120.942 119.800 -0.074 0.000 2.404 211 Q HA 0.500 4.842 4.340 0.003 0.000 0.272 211 Q C 0.315 176.287 176.000 -0.047 0.000 0.939 211 Q CA 0.771 56.541 55.803 -0.055 0.000 0.945 211 Q CB -0.929 27.776 28.738 -0.056 0.000 1.195 211 Q HN 0.671 nan 8.270 nan 0.000 0.415 212 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 212 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 212 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 212 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 212 Q HN 0.000 nan 8.270 nan 0.000 0.481