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 3pxp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXERAAFGKL VQALRREHRD EKGRVWTQEV LAERTQLPKR TIERIENGSL DATA SEQUENCE AHLDADILLR LADALELTIG ERREFFFAAT GIIEQKSATY KRSPEESLQY DATA SEQUENCE LIDXIRNXNV PAFVTDQYVN IIAANXITIR FFNIPXELIE TAPLLPHGYN DATA SEQUENCE LXRVVFGTEY DFRRVVGTXW DEVARHNXQL FRAISLRVRA DGYFVELLDN DATA SEQUENCE LXQYREFKRF WERAHLETED TSAENFWYQY THPVYGLLSY VSSRSQIPTS DATA SEQUENCE XGLLSXHTYI PLSPATTDLF AKLSTVANQD VIRLAPWPRS NG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.757 174.900 -0.238 0.000 0.946 0 G CA 0.000 44.750 45.100 -0.583 0.000 0.502 3 R N 0.535 121.049 120.500 0.023 0.000 2.117 3 R HA -0.103 4.236 4.340 -0.002 0.000 0.243 3 R C 1.830 178.193 176.300 0.105 0.000 1.143 3 R CA 1.867 58.004 56.100 0.062 0.000 0.968 3 R CB -0.725 29.593 30.300 0.030 0.000 0.863 3 R HN 0.584 nan 8.270 nan 0.000 0.444 4 A N 0.820 123.681 122.820 0.068 0.000 1.898 4 A HA -0.011 4.307 4.320 -0.002 0.000 0.216 4 A C 2.375 179.997 177.584 0.064 0.000 1.181 4 A CA 1.684 53.757 52.037 0.061 0.000 0.620 4 A CB -0.516 18.509 19.000 0.042 0.000 0.819 4 A HN 0.338 nan 8.150 nan 0.000 0.442 5 A N -1.302 121.559 122.820 0.069 0.000 1.898 5 A HA -0.020 4.298 4.320 -0.002 0.000 0.216 5 A C 2.034 179.660 177.584 0.070 0.000 1.181 5 A CA 1.532 53.606 52.037 0.062 0.000 0.620 5 A CB -0.689 18.348 19.000 0.060 0.000 0.819 5 A HN 0.633 nan 8.150 nan 0.000 0.442 6 F N 1.201 121.136 119.950 -0.026 0.000 2.186 6 F HA 0.004 4.530 4.527 -0.001 0.000 0.299 6 F C 2.283 178.083 175.800 0.000 0.000 1.090 6 F CA 1.316 59.291 58.000 -0.042 0.000 1.307 6 F CB -0.603 38.338 39.000 -0.098 0.000 1.019 6 F HN 0.206 nan 8.300 nan 0.000 0.489 7 G N 0.318 109.138 108.800 0.034 0.000 2.418 7 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.217 7 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.217 7 G C 1.778 176.643 174.900 -0.057 0.000 1.158 7 G CA 0.653 45.747 45.100 -0.009 0.000 0.771 7 G HN 0.269 nan 8.290 nan 0.000 0.545 8 K N -0.326 120.055 120.400 -0.032 0.000 2.211 8 K HA 0.038 4.356 4.320 -0.002 0.000 0.203 8 K C 2.359 178.930 176.600 -0.047 0.000 1.050 8 K CA 0.614 56.890 56.287 -0.017 0.000 0.945 8 K CB -0.217 32.291 32.500 0.013 0.000 0.732 8 K HN 0.339 nan 8.250 nan 0.000 0.451 9 L N 1.033 122.185 121.223 -0.118 0.000 2.027 9 L HA -0.126 4.212 4.340 -0.002 0.000 0.206 9 L C 2.057 178.845 176.870 -0.137 0.000 1.074 9 L CA 1.420 56.177 54.840 -0.139 0.000 0.745 9 L CB -0.481 41.454 42.059 -0.205 0.000 0.898 9 L HN -0.182 nan 8.230 nan 0.000 0.433 10 V N 0.022 119.794 119.914 -0.235 0.000 2.332 10 V HA -0.353 3.765 4.120 -0.002 0.000 0.248 10 V C 2.648 178.732 176.094 -0.017 0.000 1.055 10 V CA 2.151 64.386 62.300 -0.108 0.000 1.038 10 V CB -0.830 30.919 31.823 -0.123 0.000 0.651 10 V HN 0.685 nan 8.190 nan 0.000 0.450 11 Q N -0.083 119.709 119.800 -0.013 0.000 2.061 11 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 11 Q C 2.270 178.295 176.000 0.041 0.000 0.984 11 Q CA 2.215 58.034 55.803 0.027 0.000 0.846 11 Q CB -0.297 28.456 28.738 0.025 0.000 0.902 11 Q HN 0.630 nan 8.270 nan 0.000 0.421 12 A N 0.692 123.529 122.820 0.028 0.000 1.902 12 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 12 A C 2.076 179.696 177.584 0.060 0.000 1.181 12 A CA 1.259 53.326 52.037 0.050 0.000 0.623 12 A CB -0.705 18.324 19.000 0.049 0.000 0.818 12 A HN 0.452 nan 8.150 nan 0.000 0.443 13 L N -1.008 120.237 121.223 0.037 0.000 2.046 13 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 13 L C 2.788 179.717 176.870 0.098 0.000 1.077 13 L CA 1.807 56.673 54.840 0.044 0.000 0.747 13 L CB -0.488 41.556 42.059 -0.025 0.000 0.896 13 L HN 0.499 nan 8.230 nan 0.000 0.432 14 R N 0.591 121.145 120.500 0.090 0.000 2.081 14 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 14 R C 2.314 178.689 176.300 0.124 0.000 1.131 14 R CA 1.419 57.601 56.100 0.138 0.000 0.960 14 R CB -0.108 30.295 30.300 0.172 0.000 0.856 14 R HN 0.260 nan 8.270 nan 0.000 0.436 15 R N 0.271 120.828 120.500 0.095 0.000 2.316 15 R HA -0.053 4.286 4.340 -0.002 0.000 0.202 15 R C 1.483 177.793 176.300 0.017 0.000 1.029 15 R CA 0.923 57.063 56.100 0.068 0.000 1.018 15 R CB 0.055 30.391 30.300 0.059 0.000 0.888 15 R HN 0.471 nan 8.270 nan 0.000 0.471 16 E N -0.525 119.678 120.200 0.006 0.000 2.427 16 E HA -0.018 4.330 4.350 -0.002 0.000 0.196 16 E C 0.089 176.540 176.600 -0.248 0.000 1.028 16 E CA 0.356 56.718 56.400 -0.064 0.000 0.864 16 E CB 0.194 29.915 29.700 0.036 0.000 0.813 16 E HN 0.370 nan 8.360 nan 0.000 0.514 17 H N 0.490 119.348 119.070 -0.352 0.000 2.483 17 H HA 0.372 4.927 4.556 -0.002 0.000 0.338 17 H C 0.110 175.171 175.328 -0.444 0.000 1.152 17 H CA -0.380 55.269 56.048 -0.665 0.000 1.264 17 H CB 0.995 29.694 29.762 -1.772 0.000 1.510 17 H HN -0.137 nan 8.280 nan 0.000 0.530 18 R N 2.194 122.600 120.500 -0.157 0.000 2.532 18 R HA 0.145 4.483 4.340 -0.002 0.000 0.297 18 R C -0.385 176.094 176.300 0.299 0.000 0.984 18 R CA -0.858 55.299 56.100 0.094 0.000 0.884 18 R CB 1.525 31.855 30.300 0.051 0.000 1.182 18 R HN 0.760 nan 8.270 nan 0.000 0.442 19 D N 1.350 122.050 120.400 0.499 0.000 2.356 19 D HA -0.080 4.558 4.640 -0.002 0.000 0.258 19 D C 1.162 177.601 176.300 0.231 0.000 1.279 19 D CA -0.307 53.969 54.000 0.460 0.000 1.016 19 D CB 0.557 41.505 40.800 0.246 0.000 1.107 19 D HN 0.475 nan 8.370 nan 0.000 0.544 20 E N 0.039 120.332 120.200 0.155 0.000 2.160 20 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 20 E C 0.836 177.482 176.600 0.077 0.000 0.991 20 E CA 1.194 57.654 56.400 0.099 0.000 0.810 20 E CB -0.397 29.342 29.700 0.065 0.000 0.742 20 E HN 0.411 nan 8.360 nan 0.000 0.466 21 K N 0.102 120.546 120.400 0.074 0.000 2.417 21 K HA 0.162 4.481 4.320 -0.002 0.000 0.196 21 K C 1.083 177.721 176.600 0.063 0.000 1.023 21 K CA 0.532 56.853 56.287 0.056 0.000 1.122 21 K CB 0.402 32.928 32.500 0.043 0.000 0.850 21 K HN 0.366 nan 8.250 nan 0.000 0.521 22 G N 2.396 111.246 108.800 0.084 0.000 2.148 22 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.254 22 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.254 22 G C -0.126 174.825 174.900 0.085 0.000 0.981 22 G CA 0.111 45.257 45.100 0.077 0.000 0.670 22 G HN 0.346 nan 8.290 nan 0.000 0.528 23 R N -0.220 120.347 120.500 0.112 0.000 2.410 23 R HA 0.511 4.849 4.340 -0.002 0.000 0.288 23 R C 0.601 177.007 176.300 0.177 0.000 1.051 23 R CA -0.769 55.399 56.100 0.114 0.000 1.021 23 R CB 1.544 31.901 30.300 0.095 0.000 1.032 23 R HN 0.070 nan 8.270 nan 0.000 0.481 24 V N 2.732 122.730 119.914 0.140 0.000 2.694 24 V HA -0.107 4.011 4.120 -0.002 0.000 0.306 24 V C 0.154 176.420 176.094 0.287 0.000 1.054 24 V CA 0.163 62.562 62.300 0.165 0.000 1.161 24 V CB -0.103 31.778 31.823 0.097 0.000 0.916 24 V HN 0.569 nan 8.190 nan 0.000 0.490 25 W N 4.247 125.581 121.300 0.057 0.000 2.322 25 W HA 0.325 4.984 4.660 -0.003 0.000 0.328 25 W C 1.013 177.545 176.519 0.022 0.000 1.395 25 W CA -0.460 56.905 57.345 0.033 0.000 1.267 25 W CB -0.225 29.248 29.460 0.022 0.000 1.259 25 W HN 0.801 nan 8.180 nan 0.000 0.560 26 T N -0.348 114.314 114.554 0.179 0.000 2.862 26 T HA 0.197 4.546 4.350 -0.002 0.000 0.276 26 T C 0.985 175.727 174.700 0.070 0.000 0.974 26 T CA -0.538 61.620 62.100 0.097 0.000 0.966 26 T CB 1.084 69.979 68.868 0.045 0.000 1.072 26 T HN 0.521 nan 8.240 nan 0.000 0.538 27 Q N -0.030 119.799 119.800 0.049 0.000 2.124 27 Q HA -0.158 4.180 4.340 -0.002 0.000 0.202 27 Q C 2.172 178.169 176.000 -0.005 0.000 0.977 27 Q CA 1.774 57.598 55.803 0.034 0.000 0.850 27 Q CB -0.226 28.532 28.738 0.033 0.000 0.901 27 Q HN 0.744 nan 8.270 nan 0.000 0.429 28 E N 0.063 120.250 120.200 -0.021 0.000 2.058 28 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 28 E C 2.032 178.567 176.600 -0.108 0.000 0.997 28 E CA 1.239 57.609 56.400 -0.050 0.000 0.801 28 E CB -0.189 29.487 29.700 -0.041 0.000 0.746 28 E HN 0.087 nan 8.360 nan 0.000 0.450 29 V N 0.656 120.476 119.914 -0.158 0.000 2.307 29 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 29 V C 2.182 178.020 176.094 -0.427 0.000 1.045 29 V CA 1.441 63.535 62.300 -0.344 0.000 1.024 29 V CB -0.426 31.105 31.823 -0.486 0.000 0.651 29 V HN 0.222 nan 8.190 nan 0.000 0.449 30 L N 0.836 121.909 121.223 -0.250 0.000 2.046 30 L HA -0.076 4.262 4.340 -0.002 0.000 0.208 30 L C 2.456 179.258 176.870 -0.113 0.000 1.077 30 L CA 2.283 57.032 54.840 -0.151 0.000 0.747 30 L CB -0.994 41.099 42.059 0.057 0.000 0.896 30 L HN 0.231 nan 8.230 nan 0.000 0.432 31 A N -0.861 121.912 122.820 -0.079 0.000 1.883 31 A HA -0.251 4.067 4.320 -0.002 0.000 0.217 31 A C 2.326 179.863 177.584 -0.077 0.000 1.186 31 A CA 1.840 53.846 52.037 -0.051 0.000 0.624 31 A CB -0.776 18.203 19.000 -0.035 0.000 0.822 31 A HN 0.555 nan 8.150 nan 0.000 0.444 32 E N -0.029 120.097 120.200 -0.122 0.000 2.051 32 E HA -0.213 4.135 4.350 -0.002 0.000 0.192 32 E C 2.096 178.612 176.600 -0.141 0.000 0.991 32 E CA 1.081 57.404 56.400 -0.128 0.000 0.799 32 E CB -0.242 29.363 29.700 -0.158 0.000 0.748 32 E HN 0.408 nan 8.360 nan 0.000 0.449 33 R N -0.143 120.227 120.500 -0.216 0.000 2.148 33 R HA -0.057 4.281 4.340 -0.002 0.000 0.227 33 R C 2.287 178.534 176.300 -0.088 0.000 1.103 33 R CA 1.586 57.569 56.100 -0.195 0.000 0.983 33 R CB -0.849 29.242 30.300 -0.348 0.000 0.874 33 R HN 0.351 nan 8.270 nan 0.000 0.451 34 T N -2.927 111.591 114.554 -0.060 0.000 3.040 34 T HA 0.075 4.424 4.350 -0.002 0.000 0.250 34 T C 0.548 175.247 174.700 -0.001 0.000 1.058 34 T CA -0.259 61.838 62.100 -0.005 0.000 0.988 34 T CB 0.233 69.116 68.868 0.025 0.000 0.993 34 T HN 0.207 nan 8.240 nan 0.000 0.519 35 Q N 0.492 120.279 119.800 -0.021 0.000 2.494 35 Q HA -0.121 4.218 4.340 -0.002 0.000 0.272 35 Q C -0.632 175.367 176.000 -0.001 0.000 1.145 35 Q CA 0.342 56.137 55.803 -0.014 0.000 0.943 35 Q CB -2.072 26.663 28.738 -0.006 0.000 1.338 35 Q HN 0.610 nan 8.270 nan 0.000 0.492 36 L N 0.148 121.371 121.223 0.001 0.000 2.334 36 L HA 0.588 4.926 4.340 -0.002 0.000 0.270 36 L C -1.989 174.885 176.870 0.006 0.000 1.018 36 L CA -2.379 52.469 54.840 0.013 0.000 0.811 36 L CB 0.974 43.051 42.059 0.030 0.000 1.271 36 L HN -0.186 nan 8.230 nan 0.000 0.443 37 P HA 0.064 nan 4.420 nan 0.000 0.271 37 P C 0.050 177.356 177.300 0.010 0.000 1.218 37 P CA -0.410 62.694 63.100 0.008 0.000 0.780 37 P CB 0.739 32.446 31.700 0.012 0.000 0.901 38 K N 2.742 123.144 120.400 0.004 0.000 2.113 38 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 38 K C 1.981 178.592 176.600 0.018 0.000 1.047 38 K CA 1.505 57.795 56.287 0.007 0.000 0.928 38 K CB -0.076 32.424 32.500 0.001 0.000 0.716 38 K HN 0.255 nan 8.250 nan 0.000 0.446 39 R N -0.021 120.489 120.500 0.018 0.000 2.105 39 R HA -0.118 4.221 4.340 -0.002 0.000 0.239 39 R C 1.896 178.215 176.300 0.030 0.000 1.135 39 R CA 2.100 58.213 56.100 0.022 0.000 0.967 39 R CB -0.262 30.050 30.300 0.019 0.000 0.861 39 R HN 0.203 nan 8.270 nan 0.000 0.442 40 T N 1.346 115.920 114.554 0.033 0.000 2.777 40 T HA -0.076 4.273 4.350 -0.002 0.000 0.266 40 T C 1.747 176.481 174.700 0.056 0.000 1.040 40 T CA 1.172 63.298 62.100 0.045 0.000 1.141 40 T CB -0.045 68.850 68.868 0.044 0.000 0.868 40 T HN 0.119 nan 8.240 nan 0.000 0.444 41 I N 1.393 121.994 120.570 0.052 0.000 2.226 41 I HA -0.105 4.063 4.170 -0.002 0.000 0.245 41 I C 2.530 178.680 176.117 0.057 0.000 1.100 41 I CA 1.331 62.667 61.300 0.060 0.000 1.374 41 I CB -1.166 36.862 38.000 0.048 0.000 1.057 41 I HN 0.395 nan 8.210 nan 0.000 0.413 42 E N 1.076 121.302 120.200 0.044 0.000 2.058 42 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 42 E C 2.405 179.032 176.600 0.045 0.000 0.997 42 E CA 1.235 57.659 56.400 0.040 0.000 0.801 42 E CB 0.085 29.804 29.700 0.031 0.000 0.746 42 E HN 0.382 nan 8.360 nan 0.000 0.450 43 R N -0.057 120.471 120.500 0.048 0.000 2.092 43 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 43 R C 2.479 178.819 176.300 0.066 0.000 1.119 43 R CA 1.151 57.281 56.100 0.050 0.000 0.970 43 R CB -0.262 30.066 30.300 0.046 0.000 0.864 43 R HN 0.293 nan 8.270 nan 0.000 0.440 44 I N 0.996 121.616 120.570 0.083 0.000 2.202 44 I HA -0.242 3.926 4.170 -0.002 0.000 0.242 44 I C 2.120 178.299 176.117 0.103 0.000 1.091 44 I CA 1.454 62.827 61.300 0.121 0.000 1.368 44 I CB -0.198 37.895 38.000 0.155 0.000 1.058 44 I HN 0.180 nan 8.210 nan 0.000 0.410 45 E N 0.834 121.077 120.200 0.070 0.000 2.204 45 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 45 E C 1.238 177.865 176.600 0.045 0.000 0.989 45 E CA 1.334 57.762 56.400 0.046 0.000 0.824 45 E CB -0.225 29.500 29.700 0.041 0.000 0.756 45 E HN 0.618 nan 8.360 nan 0.000 0.477 46 N N -0.704 118.025 118.700 0.049 0.000 2.280 46 N HA 0.050 4.788 4.740 -0.002 0.000 0.192 46 N C 0.872 176.410 175.510 0.048 0.000 1.109 46 N CA 0.657 53.733 53.050 0.043 0.000 0.855 46 N CB 0.742 39.250 38.487 0.036 0.000 0.974 46 N HN 0.075 nan 8.380 nan 0.000 0.482 47 G N 0.008 108.846 108.800 0.063 0.000 2.198 47 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 47 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 47 G C 0.544 175.474 174.900 0.049 0.000 1.042 47 G CA 0.594 45.734 45.100 0.068 0.000 0.791 47 G HN 0.805 nan 8.290 nan 0.000 0.502 48 S N -1.687 114.041 115.700 0.047 0.000 2.572 48 S HA 0.557 5.026 4.470 -0.002 0.000 0.228 48 S C 0.410 175.032 174.600 0.037 0.000 0.963 48 S CA -0.007 58.215 58.200 0.036 0.000 0.939 48 S CB 0.702 63.922 63.200 0.032 0.000 0.804 48 S HN 0.891 nan 8.310 nan 0.000 0.480 49 L N 2.153 123.402 121.223 0.043 0.000 2.301 49 L HA 0.748 5.086 4.340 -0.002 0.000 0.278 49 L C 1.019 177.907 176.870 0.030 0.000 1.022 49 L CA -0.290 54.575 54.840 0.042 0.000 0.854 49 L CB 0.637 42.727 42.059 0.051 0.000 1.226 49 L HN 0.165 nan 8.230 nan 0.000 0.429 50 A N 3.714 126.555 122.820 0.036 0.000 1.883 50 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 50 A C 0.710 178.321 177.584 0.045 0.000 1.186 50 A CA 1.328 53.385 52.037 0.033 0.000 0.624 50 A CB -0.673 18.351 19.000 0.040 0.000 0.822 50 A HN 0.809 nan 8.150 nan 0.000 0.444 51 H N -1.523 117.526 119.070 -0.035 0.000 2.481 51 H HA 0.636 5.190 4.556 -0.003 0.000 0.333 51 H C -1.124 174.175 175.328 -0.048 0.000 1.066 51 H CA -0.769 55.250 56.048 -0.049 0.000 1.209 51 H CB 0.761 30.501 29.762 -0.038 0.000 1.445 51 H HN 0.142 nan 8.280 nan 0.000 0.488 52 L N 6.655 127.558 121.223 -0.534 0.000 2.313 52 L HA 0.240 4.579 4.340 -0.002 0.000 0.273 52 L C -0.065 176.508 176.870 -0.496 0.000 1.028 52 L CA -0.864 53.750 54.840 -0.376 0.000 0.871 52 L CB 0.646 42.509 42.059 -0.327 0.000 1.242 52 L HN 0.751 nan 8.230 nan 0.000 0.434 53 D N 2.244 122.470 120.400 -0.290 0.000 2.360 53 D HA 0.102 4.741 4.640 -0.002 0.000 0.242 53 D C 1.008 177.255 176.300 -0.089 0.000 1.184 53 D CA -0.139 53.782 54.000 -0.132 0.000 0.930 53 D CB 2.032 42.882 40.800 0.085 0.000 1.161 53 D HN 0.418 nan 8.370 nan 0.000 0.447 54 A N 1.796 124.573 122.820 -0.071 0.000 1.892 54 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 54 A C 1.734 179.292 177.584 -0.043 0.000 1.188 54 A CA 1.848 53.828 52.037 -0.094 0.000 0.631 54 A CB -0.530 18.413 19.000 -0.095 0.000 0.822 54 A HN 0.698 nan 8.150 nan 0.000 0.447 55 D N 0.003 120.401 120.400 -0.005 0.000 2.104 55 D HA -0.162 4.476 4.640 -0.002 0.000 0.194 55 D C 1.940 178.274 176.300 0.057 0.000 0.994 55 D CA 1.485 55.499 54.000 0.024 0.000 0.830 55 D CB -0.395 40.421 40.800 0.027 0.000 0.959 55 D HN 0.540 nan 8.370 nan 0.000 0.452 56 I N 0.791 121.397 120.570 0.061 0.000 2.127 56 I HA -0.265 3.903 4.170 -0.002 0.000 0.241 56 I C 2.566 178.790 176.117 0.179 0.000 1.075 56 I CA 0.841 62.202 61.300 0.100 0.000 1.334 56 I CB -0.207 37.840 38.000 0.080 0.000 1.040 56 I HN -0.023 nan 8.210 nan 0.000 0.405 57 L N 0.036 121.365 121.223 0.177 0.000 2.046 57 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 57 L C 2.531 179.719 176.870 0.531 0.000 1.077 57 L CA 1.311 56.376 54.840 0.375 0.000 0.747 57 L CB -0.516 41.681 42.059 0.230 0.000 0.896 57 L HN 0.264 nan 8.230 nan 0.000 0.432 58 L N -0.866 120.521 121.223 0.273 0.000 2.046 58 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 58 L C 2.953 179.963 176.870 0.234 0.000 1.077 58 L CA 1.050 56.051 54.840 0.267 0.000 0.747 58 L CB -0.514 41.598 42.059 0.087 0.000 0.896 58 L HN 0.212 nan 8.230 nan 0.000 0.432 59 R N 0.105 120.707 120.500 0.171 0.000 2.073 59 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 59 R C 2.261 178.643 176.300 0.136 0.000 1.134 59 R CA 1.327 57.503 56.100 0.126 0.000 0.952 59 R CB -0.768 29.589 30.300 0.095 0.000 0.850 59 R HN 0.375 nan 8.270 nan 0.000 0.433 60 L N 0.293 121.637 121.223 0.202 0.000 2.017 60 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 60 L C 2.744 179.617 176.870 0.004 0.000 1.073 60 L CA 1.417 56.362 54.840 0.174 0.000 0.745 60 L CB -0.642 41.648 42.059 0.384 0.000 0.894 60 L HN 0.196 nan 8.230 nan 0.000 0.432 61 A N -0.309 122.538 122.820 0.045 0.000 1.902 61 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 61 A C 1.911 179.455 177.584 -0.066 0.000 1.181 61 A CA 1.932 53.862 52.037 -0.178 0.000 0.623 61 A CB -0.480 18.516 19.000 -0.007 0.000 0.818 61 A HN 0.358 nan 8.150 nan 0.000 0.443 62 D N 0.113 120.546 120.400 0.055 0.000 2.097 62 D HA -0.030 4.609 4.640 -0.002 0.000 0.197 62 D C 2.263 178.584 176.300 0.035 0.000 0.984 62 D CA 1.631 55.665 54.000 0.056 0.000 0.826 62 D CB -0.511 40.339 40.800 0.084 0.000 0.973 62 D HN 0.402 nan 8.370 nan 0.000 0.460 63 A N 0.530 123.375 122.820 0.041 0.000 1.930 63 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 63 A C 2.232 179.859 177.584 0.072 0.000 1.175 63 A CA 0.797 52.878 52.037 0.073 0.000 0.627 63 A CB -0.698 18.340 19.000 0.064 0.000 0.815 63 A HN 0.219 nan 8.150 nan 0.000 0.443 64 L N -0.627 120.562 121.223 -0.055 0.000 2.610 64 L HA 0.014 4.352 4.340 -0.002 0.000 0.232 64 L C 0.033 176.842 176.870 -0.102 0.000 1.149 64 L CA 0.284 55.013 54.840 -0.186 0.000 0.872 64 L CB -0.541 41.389 42.059 -0.215 0.000 0.992 64 L HN 0.459 nan 8.230 nan 0.000 0.447 65 E N 0.570 120.711 120.200 -0.098 0.000 2.297 65 E HA -0.218 4.130 4.350 -0.002 0.000 0.228 65 E C -0.250 176.261 176.600 -0.148 0.000 1.213 65 E CA 0.010 56.328 56.400 -0.137 0.000 0.712 65 E CB -1.561 27.918 29.700 -0.369 0.000 1.202 65 E HN 0.448 nan 8.360 nan 0.000 0.376 66 L N 0.865 121.993 121.223 -0.158 0.000 2.439 66 L HA 0.145 4.483 4.340 -0.002 0.000 0.269 66 L C 1.625 178.424 176.870 -0.119 0.000 1.179 66 L CA 0.285 55.006 54.840 -0.198 0.000 0.828 66 L CB 0.283 42.161 42.059 -0.301 0.000 1.106 66 L HN 0.194 nan 8.230 nan 0.000 0.467 67 T N -1.297 113.176 114.554 -0.135 0.000 2.766 67 T HA 0.205 4.553 4.350 -0.002 0.000 0.295 67 T C 1.307 175.967 174.700 -0.067 0.000 1.024 67 T CA -0.526 61.524 62.100 -0.084 0.000 1.018 67 T CB 0.842 69.645 68.868 -0.108 0.000 1.002 67 T HN 0.409 nan 8.240 nan 0.000 0.532 68 I N 1.439 121.992 120.570 -0.028 0.000 2.163 68 I HA -0.050 4.118 4.170 -0.002 0.000 0.243 68 I C 2.856 178.965 176.117 -0.014 0.000 1.085 68 I CA 1.948 63.246 61.300 -0.003 0.000 1.347 68 I CB -0.926 37.087 38.000 0.020 0.000 1.044 68 I HN 0.948 nan 8.210 nan 0.000 0.408 69 G N -0.124 108.663 108.800 -0.022 0.000 2.422 69 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 69 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 69 G C 1.562 176.436 174.900 -0.044 0.000 1.146 69 G CA 0.638 45.725 45.100 -0.022 0.000 0.769 69 G HN 0.415 nan 8.290 nan 0.000 0.547 70 E N 0.028 120.177 120.200 -0.084 0.000 2.106 70 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 70 E C 2.769 179.291 176.600 -0.129 0.000 0.984 70 E CA 0.408 56.742 56.400 -0.109 0.000 0.806 70 E CB -0.060 29.538 29.700 -0.169 0.000 0.750 70 E HN 0.335 nan 8.360 nan 0.000 0.458 71 R N 0.506 120.888 120.500 -0.197 0.000 2.080 71 R HA -0.142 4.197 4.340 -0.002 0.000 0.236 71 R C 2.509 178.578 176.300 -0.385 0.000 1.137 71 R CA 1.434 57.278 56.100 -0.428 0.000 0.943 71 R CB -0.302 29.844 30.300 -0.256 0.000 0.846 71 R HN 0.053 nan 8.270 nan 0.000 0.431 72 R N 0.865 121.335 120.500 -0.051 0.000 2.094 72 R HA -0.183 4.155 4.340 -0.002 0.000 0.239 72 R C 1.926 178.304 176.300 0.131 0.000 1.137 72 R CA 1.780 57.943 56.100 0.105 0.000 0.943 72 R CB -0.035 30.307 30.300 0.071 0.000 0.850 72 R HN 0.182 nan 8.270 nan 0.000 0.433 73 E N -0.187 120.064 120.200 0.086 0.000 2.106 73 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 73 E C 1.715 178.436 176.600 0.202 0.000 0.984 73 E CA 0.955 57.443 56.400 0.145 0.000 0.806 73 E CB -0.368 29.379 29.700 0.079 0.000 0.750 73 E HN 0.353 nan 8.360 nan 0.000 0.458 74 F N 0.773 120.701 119.950 -0.038 0.000 2.113 74 F HA -0.182 4.344 4.527 -0.003 0.000 0.297 74 F C 1.949 177.833 175.800 0.140 0.000 1.103 74 F CA 1.098 59.100 58.000 0.003 0.000 1.248 74 F CB -0.190 38.698 39.000 -0.187 0.000 0.999 74 F HN -0.132 nan 8.300 nan 0.000 0.475 75 F N -0.599 119.471 119.950 0.200 0.000 2.146 75 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 75 F C 2.277 178.071 175.800 -0.011 0.000 1.096 75 F CA 0.946 58.969 58.000 0.039 0.000 1.275 75 F CB -1.707 37.370 39.000 0.127 0.000 1.008 75 F HN 0.066 nan 8.300 nan 0.000 0.480 76 F N 0.859 120.885 119.950 0.127 0.000 2.186 76 F HA -0.011 4.514 4.527 -0.004 0.000 0.299 76 F C 2.290 178.076 175.800 -0.024 0.000 1.090 76 F CA 0.975 58.999 58.000 0.041 0.000 1.307 76 F CB -0.663 38.367 39.000 0.050 0.000 1.019 76 F HN -0.081 nan 8.300 nan 0.000 0.489 77 A N 0.015 122.787 122.820 -0.080 0.000 1.972 77 A HA 0.008 4.327 4.320 -0.002 0.000 0.219 77 A C 2.340 179.710 177.584 -0.356 0.000 1.169 77 A CA 1.660 53.611 52.037 -0.143 0.000 0.635 77 A CB -1.312 17.756 19.000 0.114 0.000 0.810 77 A HN 0.459 nan 8.150 nan 0.000 0.446 78 A N -0.840 121.638 122.820 -0.570 0.000 1.911 78 A HA 0.073 4.392 4.320 -0.002 0.000 0.212 78 A C 2.280 179.521 177.584 -0.573 0.000 1.189 78 A CA 2.022 53.470 52.037 -0.981 0.000 0.639 78 A CB -0.714 17.601 19.000 -1.143 0.000 0.839 78 A HN 0.710 nan 8.150 nan 0.000 0.449 79 T N -3.070 111.257 114.554 -0.378 0.000 3.022 79 T HA 0.334 4.682 4.350 -0.002 0.000 0.250 79 T C 1.087 175.626 174.700 -0.268 0.000 1.060 79 T CA 0.493 62.431 62.100 -0.270 0.000 1.013 79 T CB -0.351 68.426 68.868 -0.151 0.000 0.982 79 T HN 0.501 nan 8.240 nan 0.000 0.508 80 G N 2.921 111.429 108.800 -0.485 0.000 2.225 80 G HA2 0.392 4.350 3.960 -0.002 0.000 0.245 80 G HA3 0.392 4.350 3.960 -0.002 0.000 0.245 80 G C 0.025 174.725 174.900 -0.333 0.000 1.249 80 G CA -0.488 44.228 45.100 -0.640 0.000 0.919 80 G HN 0.418 nan 8.290 nan 0.000 0.486 81 I N 2.965 123.450 120.570 -0.142 0.000 2.471 81 I HA 0.108 4.277 4.170 -0.002 0.000 0.286 81 I C 0.798 176.869 176.117 -0.076 0.000 1.079 81 I CA -0.206 61.043 61.300 -0.085 0.000 1.398 81 I CB 0.838 38.822 38.000 -0.027 0.000 1.403 81 I HN 0.279 nan 8.210 nan 0.000 0.530 82 I N 6.328 126.851 120.570 -0.078 0.000 2.365 82 I HA 0.128 4.296 4.170 -0.002 0.000 0.291 82 I C 0.921 177.020 176.117 -0.031 0.000 1.004 82 I CA -0.534 60.734 61.300 -0.054 0.000 1.311 82 I CB 0.674 38.639 38.000 -0.059 0.000 1.401 82 I HN 0.449 nan 8.210 nan 0.000 0.491 83 E N 4.445 124.633 120.200 -0.019 0.000 2.392 83 E HA -0.033 4.316 4.350 -0.002 0.000 0.259 83 E C 0.565 177.154 176.600 -0.018 0.000 1.108 83 E CA -0.085 56.305 56.400 -0.016 0.000 0.916 83 E CB 0.947 30.637 29.700 -0.016 0.000 0.989 83 E HN 0.559 nan 8.360 nan 0.000 0.432 84 Q N 1.894 121.684 119.800 -0.017 0.000 2.079 84 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 84 Q C 0.467 176.458 176.000 -0.016 0.000 0.974 84 Q CA 1.871 57.665 55.803 -0.015 0.000 0.840 84 Q CB -0.043 28.687 28.738 -0.013 0.000 0.898 84 Q HN 0.374 nan 8.270 nan 0.000 0.430 85 K N 0.576 120.964 120.400 -0.020 0.000 2.205 85 K HA 0.425 4.744 4.320 -0.002 0.000 0.279 85 K C -0.153 176.429 176.600 -0.030 0.000 1.027 85 K CA 0.014 56.286 56.287 -0.024 0.000 0.932 85 K CB 1.233 33.716 32.500 -0.029 0.000 1.032 85 K HN 0.344 nan 8.250 nan 0.000 0.466 86 S N 0.811 116.494 115.700 -0.028 0.000 2.579 86 S HA 0.479 4.947 4.470 -0.002 0.000 0.275 86 S C 0.676 175.229 174.600 -0.077 0.000 1.345 86 S CA -0.068 58.114 58.200 -0.030 0.000 1.031 86 S CB 0.802 63.999 63.200 -0.006 0.000 0.892 86 S HN 1.101 nan 8.310 nan 0.000 0.529 87 A N 2.762 125.515 122.820 -0.112 0.000 2.561 87 A HA 0.391 4.709 4.320 -0.002 0.000 0.234 87 A C 0.755 178.059 177.584 -0.466 0.000 1.055 87 A CA -0.054 51.812 52.037 -0.285 0.000 0.756 87 A CB -0.323 18.488 19.000 -0.315 0.000 0.986 87 A HN 0.818 nan 8.150 nan 0.000 0.505 88 T N 0.035 114.276 114.554 -0.522 0.000 2.855 88 T HA 0.687 5.036 4.350 -0.002 0.000 0.281 88 T C -0.865 173.486 174.700 -0.582 0.000 1.007 88 T CA -0.437 61.413 62.100 -0.417 0.000 1.009 88 T CB 0.840 69.598 68.868 -0.183 0.000 0.983 88 T HN 0.426 nan 8.240 nan 0.000 0.455 89 Y N -0.020 120.281 120.300 0.001 0.000 2.425 89 Y HA 0.604 5.152 4.550 -0.002 0.000 0.344 89 Y C 1.559 177.449 175.900 -0.017 0.000 0.969 89 Y CA -1.247 56.849 58.100 -0.006 0.000 1.052 89 Y CB 1.395 39.858 38.460 0.006 0.000 1.215 89 Y HN 0.786 nan 8.280 nan 0.000 0.451 90 K N 2.439 122.901 120.400 0.104 0.000 2.103 90 K HA 0.005 4.323 4.320 -0.002 0.000 0.207 90 K C 0.619 177.237 176.600 0.030 0.000 1.048 90 K CA 1.456 57.762 56.287 0.032 0.000 0.930 90 K CB -0.277 32.212 32.500 -0.018 0.000 0.716 90 K HN 0.759 nan 8.250 nan 0.000 0.444 91 R N 0.291 120.813 120.500 0.038 0.000 2.711 91 R HA 0.387 4.725 4.340 -0.002 0.000 0.284 91 R C 0.058 176.388 176.300 0.051 0.000 0.968 91 R CA -0.158 55.953 56.100 0.019 0.000 0.924 91 R CB 2.017 32.292 30.300 -0.042 0.000 1.162 91 R HN 0.443 nan 8.270 nan 0.000 0.465 92 S N 1.673 117.402 115.700 0.048 0.000 2.608 92 S HA 0.145 4.614 4.470 -0.002 0.000 0.261 92 S C -1.546 173.087 174.600 0.055 0.000 1.314 92 S CA -1.050 57.178 58.200 0.047 0.000 0.992 92 S CB 0.729 63.955 63.200 0.044 0.000 0.935 92 S HN 0.410 nan 8.310 nan 0.000 0.564 93 P HA -0.129 nan 4.420 nan 0.000 0.216 93 P C 1.003 178.505 177.300 0.337 0.000 1.153 93 P CA 1.451 64.673 63.100 0.204 0.000 0.858 93 P CB -0.079 31.635 31.700 0.023 0.000 0.789 94 E N 0.320 120.633 120.200 0.188 0.000 2.051 94 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 94 E C 2.104 178.791 176.600 0.146 0.000 0.991 94 E CA 1.268 57.775 56.400 0.178 0.000 0.799 94 E CB -0.794 28.960 29.700 0.091 0.000 0.748 94 E HN 0.447 nan 8.360 nan 0.000 0.449 95 E N 0.047 120.310 120.200 0.106 0.000 2.150 95 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 95 E C 2.015 178.675 176.600 0.100 0.000 0.985 95 E CA 1.007 57.460 56.400 0.088 0.000 0.814 95 E CB 0.022 29.755 29.700 0.056 0.000 0.752 95 E HN 0.082 nan 8.360 nan 0.000 0.466 96 S N 1.028 116.781 115.700 0.088 0.000 2.368 96 S HA -0.128 4.340 4.470 -0.002 0.000 0.224 96 S C 1.900 176.544 174.600 0.075 0.000 1.029 96 S CA 0.663 58.899 58.200 0.059 0.000 0.988 96 S CB -0.144 63.069 63.200 0.021 0.000 0.838 96 S HN 0.150 nan 8.310 nan 0.000 0.462 97 L N 1.839 123.093 121.223 0.052 0.000 2.056 97 L HA -0.001 4.337 4.340 -0.002 0.000 0.207 97 L C 2.297 179.190 176.870 0.039 0.000 1.078 97 L CA 1.760 56.585 54.840 -0.026 0.000 0.749 97 L CB -0.845 41.223 42.059 0.015 0.000 0.901 97 L HN 0.125 nan 8.230 nan 0.000 0.433 98 Q N -1.321 118.532 119.800 0.088 0.000 2.124 98 Q HA -0.283 4.056 4.340 -0.002 0.000 0.202 98 Q C 2.152 178.205 176.000 0.088 0.000 0.977 98 Q CA 2.117 57.967 55.803 0.078 0.000 0.850 98 Q CB -0.723 28.066 28.738 0.085 0.000 0.901 98 Q HN 0.685 nan 8.270 nan 0.000 0.429 99 Y N -0.249 120.047 120.300 -0.007 0.000 2.181 99 Y HA -0.145 4.403 4.550 -0.002 0.000 0.288 99 Y C 1.575 177.459 175.900 -0.027 0.000 1.146 99 Y CA 1.590 59.683 58.100 -0.013 0.000 1.164 99 Y CB -0.056 38.398 38.460 -0.010 0.000 0.982 99 Y HN 0.125 nan 8.280 nan 0.000 0.515 100 L N -0.517 120.713 121.223 0.011 0.000 2.109 100 L HA -0.183 4.155 4.340 -0.002 0.000 0.207 100 L C 2.385 179.193 176.870 -0.102 0.000 1.086 100 L CA 1.193 55.981 54.840 -0.088 0.000 0.760 100 L CB -0.506 41.527 42.059 -0.043 0.000 0.910 100 L HN 0.277 nan 8.230 nan 0.000 0.437 101 I N -0.555 119.980 120.570 -0.058 0.000 2.179 101 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 101 I C 1.022 177.101 176.117 -0.063 0.000 1.088 101 I CA 0.733 62.007 61.300 -0.043 0.000 1.357 101 I CB -0.277 37.714 38.000 -0.014 0.000 1.051 101 I HN 0.239 nan 8.210 nan 0.000 0.409 105 R N 2.118 122.588 120.500 -0.049 0.000 2.105 105 R HA 0.027 4.366 4.340 -0.002 0.000 0.239 105 R C 0.716 176.991 176.300 -0.042 0.000 1.135 105 R CA 1.639 57.716 56.100 -0.038 0.000 0.967 105 R CB -0.034 30.245 30.300 -0.034 0.000 0.861 105 R HN 0.501 nan 8.270 nan 0.000 0.442 109 V N -2.201 117.616 119.914 -0.162 0.000 3.040 109 V HA 0.818 4.936 4.120 -0.002 0.000 0.312 109 V C -2.771 173.081 176.094 -0.403 0.000 1.115 109 V CA -2.437 59.643 62.300 -0.367 0.000 0.998 109 V CB 2.279 33.975 31.823 -0.212 0.000 1.042 109 V HN -0.213 nan 8.190 nan 0.000 0.433 110 P HA 0.499 nan 4.420 nan 0.000 0.264 110 P C -0.585 176.739 177.300 0.039 0.000 1.193 110 P CA 0.578 63.485 63.100 -0.321 0.000 0.763 110 P CB 0.680 32.017 31.700 -0.606 0.000 0.810 111 A N 3.453 126.354 122.820 0.135 0.000 2.547 111 A HA 0.797 5.116 4.320 -0.002 0.000 0.297 111 A C -1.258 176.473 177.584 0.245 0.000 1.056 111 A CA -0.497 51.626 52.037 0.143 0.000 0.688 111 A CB 0.881 19.890 19.000 0.016 0.000 1.282 111 A HN 0.473 nan 8.150 nan 0.000 0.400 112 F N -0.300 119.722 119.950 0.119 0.000 2.685 112 F HA 0.854 5.380 4.527 -0.002 0.000 0.315 112 F C -1.278 174.577 175.800 0.092 0.000 1.126 112 F CA -1.324 56.712 58.000 0.059 0.000 0.950 112 F CB 1.228 40.235 39.000 0.012 0.000 1.360 112 F HN 0.379 nan 8.300 nan 0.000 0.469 113 V N 1.120 121.170 119.914 0.227 0.000 2.604 113 V HA 0.762 4.881 4.120 -0.002 0.000 0.305 113 V C -0.320 175.876 176.094 0.171 0.000 1.043 113 V CA -0.161 62.209 62.300 0.117 0.000 0.888 113 V CB 1.804 33.616 31.823 -0.018 0.000 0.995 113 V HN 1.125 nan 8.190 nan 0.000 0.429 114 T N -0.170 114.490 114.554 0.177 0.000 2.930 114 T HA 0.757 5.105 4.350 -0.002 0.000 0.290 114 T C -0.770 173.964 174.700 0.057 0.000 1.052 114 T CA -0.750 61.459 62.100 0.182 0.000 1.017 114 T CB 2.329 71.397 68.868 0.333 0.000 1.137 114 T HN 0.717 nan 8.240 nan 0.000 0.511 115 D N -0.367 120.091 120.400 0.097 0.000 2.624 115 D HA 0.171 4.810 4.640 -0.002 0.000 0.257 115 D C 1.556 177.923 176.300 0.111 0.000 1.167 115 D CA -0.621 53.415 54.000 0.060 0.000 1.086 115 D CB 0.178 41.097 40.800 0.199 0.000 1.210 115 D HN 0.704 nan 8.370 nan 0.000 0.631 116 Q N -1.124 118.699 119.800 0.037 0.000 2.291 116 Q HA -0.187 4.151 4.340 -0.002 0.000 0.206 116 Q C 0.882 176.786 176.000 -0.160 0.000 0.976 116 Q CA 1.445 57.169 55.803 -0.131 0.000 0.875 116 Q CB -0.608 27.962 28.738 -0.281 0.000 0.927 116 Q HN 0.530 nan 8.270 nan 0.000 0.450 117 Y N 0.127 120.627 120.300 0.333 0.000 2.457 117 Y HA 0.230 4.778 4.550 -0.002 0.000 0.263 117 Y C 0.772 176.965 175.900 0.489 0.000 1.164 117 Y CA -0.370 57.999 58.100 0.449 0.000 1.274 117 Y CB 0.755 39.563 38.460 0.580 0.000 1.097 117 Y HN -0.088 nan 8.280 nan 0.000 0.523 118 V N -0.402 119.799 119.914 0.478 0.000 5.083 118 V HA -0.325 3.794 4.120 -0.002 0.000 0.286 118 V C -0.158 176.182 176.094 0.409 0.000 0.428 118 V CA 0.422 62.991 62.300 0.449 0.000 0.750 118 V CB -2.398 29.759 31.823 0.558 0.000 0.642 118 V HN 0.443 nan 8.190 nan 0.000 1.362 119 N N 0.552 119.500 118.700 0.414 0.000 2.525 119 N HA 0.552 5.290 4.740 -0.002 0.000 0.271 119 N C 0.034 175.676 175.510 0.221 0.000 1.194 119 N CA -0.255 52.996 53.050 0.335 0.000 0.964 119 N CB 0.987 39.703 38.487 0.381 0.000 1.126 119 N HN 0.591 nan 8.380 nan 0.000 0.452 120 I N 3.305 123.966 120.570 0.152 0.000 2.337 120 I HA 0.065 4.234 4.170 -0.002 0.000 0.291 120 I C 1.187 177.306 176.117 0.004 0.000 1.046 120 I CA -0.374 60.973 61.300 0.077 0.000 1.324 120 I CB 0.646 38.628 38.000 -0.030 0.000 1.409 120 I HN 0.372 nan 8.210 nan 0.000 0.494 121 I N 4.855 125.430 120.570 0.008 0.000 2.585 121 I HA 0.249 4.417 4.170 -0.002 0.000 0.254 121 I C 1.071 177.155 176.117 -0.054 0.000 1.129 121 I CA 0.638 61.910 61.300 -0.047 0.000 1.455 121 I CB -0.816 37.140 38.000 -0.073 0.000 1.111 121 I HN 0.640 nan 8.210 nan 0.000 0.433 122 A N 0.033 122.852 122.820 -0.002 0.000 2.604 122 A HA 0.856 5.175 4.320 -0.002 0.000 0.295 122 A C -1.464 176.165 177.584 0.074 0.000 1.067 122 A CA 0.010 52.053 52.037 0.011 0.000 0.683 122 A CB 1.450 20.451 19.000 0.001 0.000 1.281 122 A HN 0.183 nan 8.150 nan 0.000 0.407 123 A N 1.362 124.219 122.820 0.060 0.000 2.547 123 A HA 0.718 5.036 4.320 -0.002 0.000 0.297 123 A C -0.426 177.195 177.584 0.062 0.000 1.056 123 A CA -0.423 51.677 52.037 0.104 0.000 0.688 123 A CB 0.945 19.977 19.000 0.053 0.000 1.282 123 A HN 1.703 nan 8.150 nan 0.000 0.400 127 T N 2.496 117.063 114.554 0.020 0.000 2.708 127 T HA -0.048 4.301 4.350 -0.002 0.000 0.266 127 T C 1.936 176.764 174.700 0.213 0.000 1.037 127 T CA 1.495 63.684 62.100 0.148 0.000 1.146 127 T CB -0.020 68.964 68.868 0.194 0.000 0.865 127 T HN 0.134 nan 8.240 nan 0.000 0.435 128 I N 1.313 121.947 120.570 0.107 0.000 2.179 128 I HA -0.113 4.056 4.170 -0.002 0.000 0.242 128 I C 2.566 178.744 176.117 0.101 0.000 1.088 128 I CA 1.492 62.839 61.300 0.079 0.000 1.357 128 I CB -1.026 36.993 38.000 0.031 0.000 1.051 128 I HN 0.245 nan 8.210 nan 0.000 0.409 129 R N -0.189 120.362 120.500 0.086 0.000 2.075 129 R HA -0.185 4.153 4.340 -0.002 0.000 0.232 129 R C 2.341 178.719 176.300 0.130 0.000 1.126 129 R CA 1.372 57.526 56.100 0.091 0.000 0.963 129 R CB -0.517 29.820 30.300 0.062 0.000 0.858 129 R HN 0.234 nan 8.270 nan 0.000 0.435 130 F N 0.552 120.465 119.950 -0.062 0.000 2.102 130 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 130 F C 1.583 177.344 175.800 -0.065 0.000 1.105 130 F CA 1.404 59.303 58.000 -0.169 0.000 1.239 130 F CB -0.248 38.470 39.000 -0.470 0.000 0.991 130 F HN -0.153 nan 8.300 nan 0.000 0.474 131 F N 0.523 120.478 119.950 0.009 0.000 2.710 131 F HA 0.063 4.588 4.527 -0.003 0.000 0.298 131 F C 1.037 176.900 175.800 0.105 0.000 1.137 131 F CA 0.836 58.847 58.000 0.019 0.000 1.444 131 F CB -1.096 37.898 39.000 -0.011 0.000 1.111 131 F HN 0.062 nan 8.300 nan 0.000 0.580 132 N N 1.315 120.130 118.700 0.191 0.000 2.696 132 N HA -0.209 4.530 4.740 -0.002 0.000 0.256 132 N C -0.759 174.855 175.510 0.175 0.000 1.031 132 N CA 0.080 53.222 53.050 0.155 0.000 0.730 132 N CB -1.181 37.380 38.487 0.123 0.000 0.894 132 N HN 0.026 nan 8.380 nan 0.000 0.544 133 I N 1.433 122.048 120.570 0.074 0.000 2.436 133 I HA 0.179 4.347 4.170 -0.002 0.000 0.289 133 I C -0.855 175.264 176.117 0.003 0.000 1.083 133 I CA -1.171 60.096 61.300 -0.054 0.000 1.372 133 I CB -0.248 37.634 38.000 -0.196 0.000 1.408 133 I HN 0.260 nan 8.210 nan 0.000 0.516 137 L N 0.879 122.073 121.223 -0.050 0.000 2.201 137 L HA 0.220 4.558 4.340 -0.002 0.000 0.212 137 L C 2.480 179.273 176.870 -0.127 0.000 1.105 137 L CA 1.675 56.464 54.840 -0.084 0.000 0.775 137 L CB -0.193 41.820 42.059 -0.076 0.000 0.913 137 L HN 0.566 nan 8.230 nan 0.000 0.440 138 I N -1.173 119.341 120.570 -0.093 0.000 2.286 138 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 138 I C 2.252 178.332 176.117 -0.062 0.000 1.104 138 I CA 0.903 62.160 61.300 -0.073 0.000 1.397 138 I CB -0.134 37.856 38.000 -0.016 0.000 1.072 138 I HN 0.238 nan 8.210 nan 0.000 0.417 139 E N 0.058 120.232 120.200 -0.043 0.000 2.153 139 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 139 E C 1.818 178.384 176.600 -0.057 0.000 0.988 139 E CA 1.844 58.227 56.400 -0.028 0.000 0.811 139 E CB 0.008 29.696 29.700 -0.019 0.000 0.746 139 E HN 0.549 nan 8.360 nan 0.000 0.466 140 T N -2.947 111.549 114.554 -0.097 0.000 3.069 140 T HA 0.372 4.720 4.350 -0.002 0.000 0.252 140 T C 1.711 176.292 174.700 -0.199 0.000 1.053 140 T CA 0.275 62.307 62.100 -0.113 0.000 0.964 140 T CB 0.604 69.419 68.868 -0.087 0.000 1.005 140 T HN 0.094 nan 8.240 nan 0.000 0.532 141 A N 2.957 125.581 122.820 -0.327 0.000 1.933 141 A HA 0.133 4.451 4.320 -0.002 0.000 0.218 141 A C 0.093 177.337 177.584 -0.567 0.000 1.175 141 A CA 0.941 52.610 52.037 -0.613 0.000 0.628 141 A CB -1.514 16.819 19.000 -1.113 0.000 0.814 141 A HN 0.479 nan 8.150 nan 0.000 0.444 142 P HA -0.082 nan 4.420 nan 0.000 0.222 142 P C 0.977 178.250 177.300 -0.045 0.000 1.147 142 P CA 0.724 63.801 63.100 -0.037 0.000 0.790 142 P CB -0.132 31.607 31.700 0.065 0.000 0.780 143 L N -2.282 118.889 121.223 -0.088 0.000 2.554 143 L HA 0.066 4.404 4.340 -0.002 0.000 0.226 143 L C 0.785 177.621 176.870 -0.057 0.000 1.137 143 L CA 0.298 55.104 54.840 -0.057 0.000 0.863 143 L CB -0.427 41.598 42.059 -0.057 0.000 0.985 143 L HN -0.038 nan 8.230 nan 0.000 0.451 144 L N -0.847 120.316 121.223 -0.100 0.000 2.365 144 L HA 0.340 4.679 4.340 -0.002 0.000 0.273 144 L C -1.638 175.225 176.870 -0.012 0.000 1.000 144 L CA -1.717 53.072 54.840 -0.085 0.000 0.819 144 L CB 1.701 43.589 42.059 -0.285 0.000 1.284 144 L HN -0.288 nan 8.230 nan 0.000 0.418 145 P HA -0.154 nan 4.420 nan 0.000 0.220 145 P C 0.731 178.154 177.300 0.206 0.000 1.148 145 P CA 1.261 64.465 63.100 0.174 0.000 0.803 145 P CB -0.004 31.751 31.700 0.091 0.000 0.782 146 H N -2.844 116.211 119.070 -0.025 0.000 2.542 146 H HA 0.361 4.915 4.556 -0.002 0.000 0.283 146 H C 1.666 176.991 175.328 -0.006 0.000 1.059 146 H CA 0.427 56.459 56.048 -0.027 0.000 1.162 146 H CB -0.905 28.789 29.762 -0.114 0.000 1.539 146 H HN -0.024 nan 8.280 nan 0.000 0.543 147 G N 0.933 109.524 108.800 -0.349 0.000 2.503 147 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.221 147 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.221 147 G C 0.663 175.317 174.900 -0.409 0.000 1.131 147 G CA 0.775 45.596 45.100 -0.465 0.000 0.756 147 G HN 0.452 nan 8.290 nan 0.000 0.572 148 Y N 0.098 120.364 120.300 -0.056 0.000 2.507 148 Y HA 0.308 4.856 4.550 -0.002 0.000 0.254 148 Y C 1.104 176.998 175.900 -0.010 0.000 1.171 148 Y CA -1.105 56.971 58.100 -0.041 0.000 1.238 148 Y CB 0.010 38.472 38.460 0.004 0.000 1.148 148 Y HN 0.057 nan 8.280 nan 0.000 0.525 149 N N 1.374 120.155 118.700 0.136 0.000 2.518 149 N HA 0.021 4.759 4.740 -0.002 0.000 0.266 149 N C 0.021 175.558 175.510 0.044 0.000 1.196 149 N CA -0.101 53.036 53.050 0.146 0.000 0.947 149 N CB 0.765 39.342 38.487 0.150 0.000 1.098 149 N HN 0.164 nan 8.380 nan 0.000 0.450 153 V N 1.186 121.009 119.914 -0.153 0.000 2.307 153 V HA -0.150 3.968 4.120 -0.002 0.000 0.245 153 V C 2.230 178.221 176.094 -0.172 0.000 1.045 153 V CA 2.037 64.196 62.300 -0.235 0.000 1.024 153 V CB -0.154 31.386 31.823 -0.472 0.000 0.651 153 V HN 0.134 nan 8.190 nan 0.000 0.449 154 V N -1.093 118.665 119.914 -0.261 0.000 2.323 154 V HA -0.126 3.992 4.120 -0.002 0.000 0.244 154 V C 1.912 177.913 176.094 -0.155 0.000 1.041 154 V CA 2.009 64.138 62.300 -0.286 0.000 1.025 154 V CB -0.546 31.007 31.823 -0.451 0.000 0.656 154 V HN 0.507 nan 8.190 nan 0.000 0.451 155 F N 0.150 120.177 119.950 0.128 0.000 2.704 155 F HA 0.474 4.999 4.527 -0.003 0.000 0.304 155 F C 1.588 177.225 175.800 -0.272 0.000 1.094 155 F CA -0.117 57.958 58.000 0.125 0.000 1.275 155 F CB -0.441 38.730 39.000 0.284 0.000 1.073 155 F HN 0.128 nan 8.300 nan 0.000 0.586 156 G N 0.164 108.769 108.800 -0.325 0.000 2.636 156 G HA2 0.295 4.254 3.960 -0.002 0.000 0.246 156 G HA3 0.295 4.254 3.960 -0.002 0.000 0.246 156 G C 1.001 175.689 174.900 -0.353 0.000 1.216 156 G CA 0.298 44.958 45.100 -0.733 0.000 0.854 156 G HN 0.236 nan 8.290 nan 0.000 0.572 157 T N -2.133 112.266 114.554 -0.257 0.000 3.051 157 T HA 0.059 4.407 4.350 -0.002 0.000 0.255 157 T C 1.662 176.343 174.700 -0.031 0.000 1.085 157 T CA 0.994 63.057 62.100 -0.062 0.000 1.109 157 T CB 0.090 68.997 68.868 0.065 0.000 0.921 157 T HN 0.456 nan 8.240 nan 0.000 0.488 158 E N 0.652 120.845 120.200 -0.011 0.000 2.107 158 E HA 0.082 4.431 4.350 -0.002 0.000 0.191 158 E C 0.068 176.702 176.600 0.057 0.000 0.982 158 E CA 0.638 57.048 56.400 0.016 0.000 0.809 158 E CB -0.183 29.523 29.700 0.011 0.000 0.756 158 E HN 0.721 nan 8.360 nan 0.000 0.459 159 Y N 0.810 121.057 120.300 -0.089 0.000 2.341 159 Y HA 0.313 4.862 4.550 -0.003 0.000 0.338 159 Y C -1.052 174.809 175.900 -0.064 0.000 0.965 159 Y CA -1.555 56.503 58.100 -0.069 0.000 1.108 159 Y CB 1.369 39.782 38.460 -0.079 0.000 1.180 159 Y HN -0.250 nan 8.280 nan 0.000 0.458 160 D N 6.030 126.102 120.400 -0.546 0.000 2.522 160 D HA 0.023 4.662 4.640 -0.002 0.000 0.218 160 D C 0.444 176.395 176.300 -0.583 0.000 1.149 160 D CA 0.063 53.787 54.000 -0.459 0.000 0.981 160 D CB -0.297 40.297 40.800 -0.343 0.000 1.041 160 D HN 0.633 nan 8.370 nan 0.000 0.518 161 F N 2.987 122.597 119.950 -0.567 0.000 2.259 161 F HA 0.003 4.528 4.527 -0.003 0.000 0.298 161 F C 2.199 177.840 175.800 -0.265 0.000 1.088 161 F CA 0.998 58.814 58.000 -0.308 0.000 1.358 161 F CB 0.092 39.106 39.000 0.023 0.000 1.040 161 F HN 0.278 nan 8.300 nan 0.000 0.505 162 R N 0.347 120.513 120.500 -0.557 0.000 2.105 162 R HA -0.202 4.137 4.340 -0.002 0.000 0.239 162 R C 2.551 178.545 176.300 -0.509 0.000 1.135 162 R CA 1.684 57.284 56.100 -0.832 0.000 0.967 162 R CB -0.432 29.035 30.300 -1.389 0.000 0.861 162 R HN 0.237 nan 8.270 nan 0.000 0.442 163 R N 0.063 120.303 120.500 -0.434 0.000 2.081 163 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 163 R C 2.029 178.132 176.300 -0.327 0.000 1.131 163 R CA 1.626 57.528 56.100 -0.330 0.000 0.960 163 R CB -0.100 30.020 30.300 -0.299 0.000 0.856 163 R HN 0.172 nan 8.270 nan 0.000 0.436 164 V N 0.710 120.389 119.914 -0.393 0.000 2.261 164 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 164 V C 2.369 178.258 176.094 -0.341 0.000 1.047 164 V CA 1.935 63.989 62.300 -0.410 0.000 1.015 164 V CB -0.331 31.328 31.823 -0.273 0.000 0.642 164 V HN 0.417 nan 8.190 nan 0.000 0.446 165 V N -1.611 118.018 119.914 -0.474 0.000 2.951 165 V HA 0.357 4.476 4.120 -0.002 0.000 0.255 165 V C 1.639 177.593 176.094 -0.233 0.000 1.088 165 V CA 1.023 63.008 62.300 -0.525 0.000 1.109 165 V CB -1.062 30.419 31.823 -0.570 0.000 0.724 165 V HN 0.707 nan 8.190 nan 0.000 0.471 166 G N 1.766 110.471 108.800 -0.158 0.000 2.634 166 G HA2 -0.414 3.544 3.960 -0.002 0.000 0.318 166 G HA3 -0.414 3.544 3.960 -0.002 0.000 0.318 166 G C 0.596 175.512 174.900 0.026 0.000 1.207 166 G CA 2.063 47.126 45.100 -0.062 0.000 0.987 166 G HN 1.404 nan 8.290 nan 0.000 0.547 170 D N 1.725 122.080 120.400 -0.075 0.000 2.116 170 D HA -0.220 4.419 4.640 -0.002 0.000 0.193 170 D C 1.665 177.922 176.300 -0.070 0.000 0.998 170 D CA 2.184 56.170 54.000 -0.025 0.000 0.836 170 D CB -0.503 40.396 40.800 0.165 0.000 0.951 170 D HN 0.418 nan 8.370 nan 0.000 0.449 171 E N 0.068 120.262 120.200 -0.009 0.000 2.051 171 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 171 E C 2.307 178.866 176.600 -0.068 0.000 0.991 171 E CA 0.661 57.104 56.400 0.071 0.000 0.799 171 E CB 0.168 29.987 29.700 0.199 0.000 0.748 171 E HN 0.039 nan 8.360 nan 0.000 0.449 172 V N 1.029 120.804 119.914 -0.231 0.000 2.358 172 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 172 V C 2.305 178.142 176.094 -0.428 0.000 1.047 172 V CA 1.813 63.865 62.300 -0.414 0.000 1.035 172 V CB -0.640 31.097 31.823 -0.144 0.000 0.658 172 V HN 0.328 nan 8.190 nan 0.000 0.452 173 A N -0.376 121.953 122.820 -0.818 0.000 1.930 173 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 173 A C 2.372 179.632 177.584 -0.539 0.000 1.175 173 A CA 1.721 53.057 52.037 -1.168 0.000 0.627 173 A CB -0.473 16.972 19.000 -2.592 0.000 0.815 173 A HN 0.470 nan 8.150 nan 0.000 0.443 174 R N -1.670 118.673 120.500 -0.262 0.000 2.073 174 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 174 R C 2.259 178.595 176.300 0.060 0.000 1.134 174 R CA 1.770 57.919 56.100 0.082 0.000 0.952 174 R CB -0.435 29.958 30.300 0.155 0.000 0.850 174 R HN 0.815 nan 8.270 nan 0.000 0.433 175 H N 0.558 119.579 119.070 -0.082 0.000 2.321 175 H HA 0.028 4.583 4.556 -0.003 0.000 0.300 175 H C 0.637 175.961 175.328 -0.007 0.000 1.087 175 H CA 1.253 57.268 56.048 -0.055 0.000 1.319 175 H CB -0.050 29.564 29.762 -0.246 0.000 1.379 175 H HN 0.061 nan 8.280 nan 0.000 0.501 179 L N 1.076 122.271 121.223 -0.048 0.000 1.989 179 L HA -0.110 4.228 4.340 -0.002 0.000 0.211 179 L C 2.233 179.188 176.870 0.141 0.000 1.071 179 L CA 1.918 56.757 54.840 -0.003 0.000 0.749 179 L CB -0.313 41.703 42.059 -0.073 0.000 0.890 179 L HN 0.272 nan 8.230 nan 0.000 0.431 180 F N 0.806 120.820 119.950 0.106 0.000 2.095 180 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 180 F C 2.631 178.552 175.800 0.201 0.000 1.104 180 F CA 1.874 60.006 58.000 0.220 0.000 1.232 180 F CB -0.323 38.880 39.000 0.338 0.000 0.987 180 F HN -0.003 nan 8.300 nan 0.000 0.475 181 R N -0.198 120.349 120.500 0.078 0.000 2.092 181 R HA -0.062 4.276 4.340 -0.002 0.000 0.231 181 R C 2.394 178.608 176.300 -0.144 0.000 1.119 181 R CA 1.131 57.164 56.100 -0.112 0.000 0.970 181 R CB -0.772 29.429 30.300 -0.165 0.000 0.864 181 R HN 0.396 nan 8.270 nan 0.000 0.440 182 A N 0.989 123.762 122.820 -0.078 0.000 1.929 182 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 182 A C 2.099 179.645 177.584 -0.063 0.000 1.176 182 A CA 0.915 52.913 52.037 -0.065 0.000 0.628 182 A CB -0.286 18.694 19.000 -0.033 0.000 0.816 182 A HN 0.136 nan 8.150 nan 0.000 0.444 183 I N 0.585 121.124 120.570 -0.052 0.000 2.202 183 I HA -0.214 3.954 4.170 -0.002 0.000 0.242 183 I C 2.770 178.826 176.117 -0.101 0.000 1.091 183 I CA 1.622 62.900 61.300 -0.038 0.000 1.368 183 I CB -0.160 37.861 38.000 0.035 0.000 1.058 183 I HN 0.479 nan 8.210 nan 0.000 0.410 184 S N 0.990 116.563 115.700 -0.213 0.000 2.481 184 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 184 S C 2.079 176.461 174.600 -0.363 0.000 0.996 184 S CA 0.153 58.153 58.200 -0.333 0.000 0.942 184 S CB -0.480 62.371 63.200 -0.581 0.000 0.768 184 S HN 0.358 nan 8.310 nan 0.000 0.520 185 L N 2.149 123.229 121.223 -0.238 0.000 2.034 185 L HA -0.166 4.172 4.340 -0.002 0.000 0.217 185 L C 2.530 179.325 176.870 -0.124 0.000 1.077 185 L CA 2.058 56.797 54.840 -0.169 0.000 0.769 185 L CB -0.952 41.064 42.059 -0.072 0.000 0.890 185 L HN 0.419 nan 8.230 nan 0.000 0.435 186 R N -0.871 119.583 120.500 -0.077 0.000 2.189 186 R HA -0.078 4.260 4.340 -0.002 0.000 0.223 186 R C 1.577 177.845 176.300 -0.053 0.000 1.092 186 R CA 1.310 57.394 56.100 -0.027 0.000 0.989 186 R CB -0.071 30.236 30.300 0.012 0.000 0.876 186 R HN 0.550 nan 8.270 nan 0.000 0.457 187 V N -2.283 117.558 119.914 -0.121 0.000 3.214 187 V HA 0.233 4.352 4.120 -0.002 0.000 0.330 187 V C 1.260 177.286 176.094 -0.113 0.000 1.403 187 V CA -0.241 62.028 62.300 -0.052 0.000 1.143 187 V CB 0.415 32.217 31.823 -0.035 0.000 1.098 187 V HN 0.015 nan 8.190 nan 0.000 0.463 188 R N 1.750 122.075 120.500 -0.293 0.000 2.193 188 R HA 0.139 4.478 4.340 -0.002 0.000 0.229 188 R C 2.035 178.338 176.300 0.005 0.000 1.110 188 R CA 1.414 57.284 56.100 -0.382 0.000 0.988 188 R CB -0.623 29.494 30.300 -0.305 0.000 0.871 188 R HN 0.659 nan 8.270 nan 0.000 0.458 189 A N 0.990 123.832 122.820 0.036 0.000 2.218 189 A HA 0.000 4.319 4.320 -0.002 0.000 0.209 189 A C -0.084 177.581 177.584 0.136 0.000 1.168 189 A CA -0.110 51.976 52.037 0.082 0.000 0.804 189 A CB 0.016 19.043 19.000 0.044 0.000 0.834 189 A HN 0.061 nan 8.150 nan 0.000 0.482 190 D N 0.208 120.730 120.400 0.204 0.000 2.458 190 D HA 0.314 4.953 4.640 -0.002 0.000 0.243 190 D C 1.576 178.011 176.300 0.226 0.000 1.146 190 D CA 0.908 55.064 54.000 0.259 0.000 0.877 190 D CB 1.083 42.147 40.800 0.440 0.000 1.176 190 D HN 0.134 nan 8.370 nan 0.000 0.461 191 G N 1.958 110.853 108.800 0.159 0.000 2.469 191 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.219 191 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.219 191 G C 1.396 176.338 174.900 0.071 0.000 1.150 191 G CA 0.678 45.839 45.100 0.101 0.000 0.763 191 G HN 0.592 nan 8.290 nan 0.000 0.561 192 Y N 0.494 120.780 120.300 -0.023 0.000 2.181 192 Y HA -0.066 4.482 4.550 -0.003 0.000 0.288 192 Y C 2.280 178.076 175.900 -0.174 0.000 1.146 192 Y CA 1.459 59.466 58.100 -0.154 0.000 1.164 192 Y CB -0.523 37.747 38.460 -0.316 0.000 0.982 192 Y HN 0.186 nan 8.280 nan 0.000 0.515 193 F N -0.273 119.521 119.950 -0.260 0.000 2.134 193 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 193 F C 2.158 177.852 175.800 -0.175 0.000 1.097 193 F CA 1.891 59.789 58.000 -0.171 0.000 1.264 193 F CB -0.679 38.414 39.000 0.155 0.000 1.001 193 F HN -0.100 nan 8.300 nan 0.000 0.479 194 V N 0.517 120.411 119.914 -0.033 0.000 2.287 194 V HA -0.347 3.771 4.120 -0.002 0.000 0.248 194 V C 2.374 178.299 176.094 -0.282 0.000 1.053 194 V CA 2.349 64.594 62.300 -0.093 0.000 1.027 194 V CB -0.883 30.945 31.823 0.008 0.000 0.646 194 V HN 0.474 nan 8.190 nan 0.000 0.447 195 E N -0.001 120.015 120.200 -0.306 0.000 2.077 195 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 195 E C 2.172 178.491 176.600 -0.469 0.000 0.989 195 E CA 1.498 57.703 56.400 -0.325 0.000 0.800 195 E CB -0.176 29.380 29.700 -0.239 0.000 0.746 195 E HN 0.456 nan 8.360 nan 0.000 0.452 196 L N 0.775 121.582 121.223 -0.693 0.000 2.012 196 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 196 L C 2.295 178.763 176.870 -0.671 0.000 1.073 196 L CA 1.556 55.976 54.840 -0.701 0.000 0.748 196 L CB -0.728 40.806 42.059 -0.873 0.000 0.891 196 L HN 0.313 nan 8.230 nan 0.000 0.431 197 L N -0.241 120.496 121.223 -0.810 0.000 2.046 197 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 197 L C 2.072 178.584 176.870 -0.596 0.000 1.077 197 L CA 1.885 56.297 54.840 -0.712 0.000 0.747 197 L CB -1.081 40.592 42.059 -0.643 0.000 0.896 197 L HN 0.342 nan 8.230 nan 0.000 0.432 198 D N -0.530 119.580 120.400 -0.484 0.000 2.149 198 D HA -0.177 4.462 4.640 -0.002 0.000 0.198 198 D C 1.933 177.944 176.300 -0.482 0.000 0.990 198 D CA 1.117 54.873 54.000 -0.406 0.000 0.839 198 D CB -0.204 40.413 40.800 -0.305 0.000 0.948 198 D HN 0.469 nan 8.370 nan 0.000 0.460 199 N N 0.142 118.498 118.700 -0.574 0.000 2.216 199 N HA -0.030 4.709 4.740 -0.002 0.000 0.183 199 N C 1.072 176.011 175.510 -0.952 0.000 1.017 199 N CA 0.197 52.779 53.050 -0.780 0.000 0.861 199 N CB 0.323 38.261 38.487 -0.914 0.000 0.986 199 N HN 0.202 nan 8.380 nan 0.000 0.428 203 Y N 1.742 122.002 120.300 -0.067 0.000 2.350 203 Y HA 0.369 4.917 4.550 -0.003 0.000 0.340 203 Y C 1.697 177.665 175.900 0.113 0.000 1.006 203 Y CA -0.298 57.833 58.100 0.051 0.000 1.166 203 Y CB 0.758 39.289 38.460 0.119 0.000 1.168 203 Y HN -0.024 nan 8.280 nan 0.000 0.502 204 R N 1.345 122.000 120.500 0.257 0.000 2.096 204 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 204 R C 1.240 177.703 176.300 0.271 0.000 1.139 204 R CA 1.906 58.127 56.100 0.202 0.000 0.952 204 R CB 0.253 30.651 30.300 0.163 0.000 0.854 204 R HN 0.716 nan 8.270 nan 0.000 0.436 205 E N -0.236 120.195 120.200 0.385 0.000 2.152 205 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 205 E C 1.605 178.492 176.600 0.478 0.000 0.983 205 E CA 0.751 57.484 56.400 0.555 0.000 0.818 205 E CB -0.372 29.773 29.700 0.742 0.000 0.758 205 E HN 0.338 nan 8.360 nan 0.000 0.467 206 F N 2.198 122.217 119.950 0.116 0.000 2.102 206 F HA -0.173 4.352 4.527 -0.002 0.000 0.298 206 F C 2.305 178.033 175.800 -0.121 0.000 1.105 206 F CA 1.599 59.358 58.000 -0.403 0.000 1.239 206 F CB 0.030 38.889 39.000 -0.235 0.000 0.991 206 F HN -0.122 nan 8.300 nan 0.000 0.474 207 K N 0.366 120.881 120.400 0.192 0.000 2.032 207 K HA -0.263 4.056 4.320 -0.002 0.000 0.209 207 K C 2.485 179.136 176.600 0.084 0.000 1.048 207 K CA 1.645 58.003 56.287 0.118 0.000 0.927 207 K CB -0.346 32.211 32.500 0.095 0.000 0.712 207 K HN 0.254 nan 8.250 nan 0.000 0.441 208 R N -0.468 120.088 120.500 0.093 0.000 2.080 208 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 208 R C 2.258 178.498 176.300 -0.100 0.000 1.137 208 R CA 1.892 58.002 56.100 0.016 0.000 0.943 208 R CB -0.297 30.033 30.300 0.050 0.000 0.846 208 R HN 0.143 nan 8.270 nan 0.000 0.431 209 F N -0.593 119.318 119.950 -0.065 0.000 2.259 209 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 209 F C 2.231 177.936 175.800 -0.159 0.000 1.088 209 F CA 0.861 58.794 58.000 -0.111 0.000 1.358 209 F CB -0.394 38.541 39.000 -0.108 0.000 1.040 209 F HN 0.270 nan 8.300 nan 0.000 0.505 210 W N 2.488 123.608 121.300 -0.300 0.000 2.379 210 W HA -0.196 4.463 4.660 -0.002 0.000 0.307 210 W C 2.099 178.550 176.519 -0.114 0.000 1.200 210 W CA 2.228 59.400 57.345 -0.288 0.000 1.297 210 W CB -0.478 28.744 29.460 -0.396 0.000 1.140 210 W HN 0.303 nan 8.180 nan 0.000 0.507 211 E N 0.173 120.480 120.200 0.178 0.000 2.268 211 E HA -0.175 4.173 4.350 -0.002 0.000 0.195 211 E C 2.036 178.690 176.600 0.090 0.000 0.995 211 E CA 0.848 57.326 56.400 0.130 0.000 0.836 211 E CB -0.586 29.192 29.700 0.130 0.000 0.763 211 E HN 0.275 nan 8.360 nan 0.000 0.491 212 R N 0.227 120.717 120.500 -0.016 0.000 2.223 212 R HA 0.188 4.527 4.340 -0.002 0.000 0.198 212 R C 2.383 178.607 176.300 -0.128 0.000 0.984 212 R CA 0.643 56.684 56.100 -0.099 0.000 1.018 212 R CB -0.041 30.149 30.300 -0.183 0.000 0.945 212 R HN 0.219 nan 8.270 nan 0.000 0.479 213 A N 2.209 124.977 122.820 -0.087 0.000 1.927 213 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 213 A C 1.945 179.474 177.584 -0.092 0.000 1.185 213 A CA 2.004 53.981 52.037 -0.100 0.000 0.639 213 A CB -0.934 17.951 19.000 -0.193 0.000 0.820 213 A HN 0.534 nan 8.150 nan 0.000 0.451 214 H N -0.528 118.444 119.070 -0.163 0.000 2.521 214 H HA 0.061 4.615 4.556 -0.003 0.000 0.286 214 H C 1.597 176.885 175.328 -0.066 0.000 1.034 214 H CA 1.315 57.292 56.048 -0.119 0.000 1.278 214 H CB -0.675 29.017 29.762 -0.117 0.000 1.386 214 H HN 0.475 nan 8.280 nan 0.000 0.567 215 L N 0.743 121.603 121.223 -0.606 0.000 2.478 215 L HA 0.005 4.344 4.340 -0.002 0.000 0.223 215 L C 0.553 177.314 176.870 -0.182 0.000 1.140 215 L CA 0.289 54.874 54.840 -0.425 0.000 0.842 215 L CB -0.116 41.698 42.059 -0.409 0.000 0.953 215 L HN 0.063 nan 8.230 nan 0.000 0.452 216 E N 0.786 120.911 120.200 -0.125 0.000 2.324 216 E HA 0.001 4.349 4.350 -0.002 0.000 0.271 216 E C 1.181 177.763 176.600 -0.031 0.000 1.028 216 E CA 0.294 56.661 56.400 -0.054 0.000 0.890 216 E CB 1.166 30.852 29.700 -0.023 0.000 1.004 216 E HN 0.179 nan 8.360 nan 0.000 0.431 217 T N -0.390 114.154 114.554 -0.016 0.000 3.065 217 T HA 0.087 4.436 4.350 -0.002 0.000 0.252 217 T C 0.477 175.185 174.700 0.013 0.000 1.099 217 T CA 0.079 62.179 62.100 -0.001 0.000 1.063 217 T CB 0.332 69.199 68.868 -0.002 0.000 0.948 217 T HN 0.223 nan 8.240 nan 0.000 0.506 218 E N 1.562 121.773 120.200 0.018 0.000 2.171 218 E HA 0.453 4.802 4.350 -0.002 0.000 0.271 218 E C -1.505 175.122 176.600 0.045 0.000 0.916 218 E CA -0.750 55.669 56.400 0.032 0.000 0.774 218 E CB 1.418 31.138 29.700 0.033 0.000 1.128 218 E HN 0.143 nan 8.360 nan 0.000 0.403 219 D N 1.288 121.718 120.400 0.050 0.000 2.232 219 D HA 0.136 4.775 4.640 -0.002 0.000 0.242 219 D C 0.395 176.751 176.300 0.093 0.000 1.093 219 D CA -0.290 53.746 54.000 0.060 0.000 0.845 219 D CB 1.185 42.013 40.800 0.045 0.000 1.124 219 D HN 0.447 nan 8.370 nan 0.000 0.467 220 T N -0.825 113.813 114.554 0.141 0.000 3.003 220 T HA 0.026 4.374 4.350 -0.002 0.000 0.261 220 T C 1.721 176.572 174.700 0.251 0.000 1.003 220 T CA 0.473 62.718 62.100 0.242 0.000 0.917 220 T CB -0.295 68.818 68.868 0.408 0.000 1.084 220 T HN 0.261 nan 8.240 nan 0.000 0.522 221 S N 2.301 118.068 115.700 0.111 0.000 2.387 221 S HA 0.030 4.498 4.470 -0.002 0.000 0.230 221 S C 1.996 176.632 174.600 0.061 0.000 1.035 221 S CA 0.875 59.095 58.200 0.033 0.000 1.014 221 S CB -0.768 62.434 63.200 0.004 0.000 0.836 221 S HN 0.766 nan 8.310 nan 0.000 0.466 222 A N 0.484 123.346 122.820 0.070 0.000 2.460 222 A HA 0.479 4.797 4.320 -0.002 0.000 0.258 222 A C 0.406 178.030 177.584 0.068 0.000 1.300 222 A CA -0.491 51.576 52.037 0.049 0.000 0.913 222 A CB 0.090 19.105 19.000 0.025 0.000 1.031 222 A HN 0.584 nan 8.150 nan 0.000 0.512 223 E N -0.323 119.952 120.200 0.126 0.000 2.359 223 E HA 0.272 4.620 4.350 -0.002 0.000 0.266 223 E C -0.945 175.754 176.600 0.166 0.000 0.920 223 E CA -0.894 55.577 56.400 0.118 0.000 0.788 223 E CB 1.309 31.072 29.700 0.106 0.000 1.279 223 E HN 0.494 nan 8.360 nan 0.000 0.438 224 N N 0.704 119.461 118.700 0.094 0.000 2.508 224 N HA 0.160 4.899 4.740 -0.002 0.000 0.264 224 N C -1.183 174.371 175.510 0.073 0.000 1.216 224 N CA 0.018 53.121 53.050 0.088 0.000 0.943 224 N CB 0.651 39.153 38.487 0.026 0.000 1.113 224 N HN 0.207 nan 8.380 nan 0.000 0.447 225 F N 2.020 121.901 119.950 -0.114 0.000 2.444 225 F HA 0.288 4.813 4.527 -0.003 0.000 0.342 225 F C -0.864 174.889 175.800 -0.078 0.000 1.121 225 F CA -0.869 56.955 58.000 -0.293 0.000 0.997 225 F CB 0.735 39.294 39.000 -0.736 0.000 1.130 225 F HN 0.449 nan 8.300 nan 0.000 0.454 226 W N 8.700 129.614 121.300 -0.645 0.000 2.357 226 W HA 0.309 4.968 4.660 -0.003 0.000 0.317 226 W C -1.686 174.564 176.519 -0.448 0.000 1.101 226 W CA -1.528 55.606 57.345 -0.352 0.000 1.380 226 W CB -0.104 29.192 29.460 -0.273 0.000 1.266 226 W HN 0.426 nan 8.180 nan 0.000 0.419 227 Y N 4.575 125.060 120.300 0.308 0.000 2.336 227 Y HA 0.272 4.821 4.550 -0.002 0.000 0.335 227 Y C 0.641 176.669 175.900 0.214 0.000 1.046 227 Y CA 0.139 58.356 58.100 0.194 0.000 1.198 227 Y CB 0.899 39.263 38.460 -0.161 0.000 1.182 227 Y HN 0.255 nan 8.280 nan 0.000 0.502 228 Q N 4.686 124.690 119.800 0.340 0.000 2.350 228 Q HA 0.365 4.704 4.340 -0.002 0.000 0.255 228 Q C -1.722 174.482 176.000 0.340 0.000 0.951 228 Q CA -0.818 55.112 55.803 0.212 0.000 0.751 228 Q CB 1.979 30.652 28.738 -0.108 0.000 1.296 228 Q HN 0.746 nan 8.270 nan 0.000 0.453 229 Y N -2.258 118.120 120.300 0.131 0.000 2.741 229 Y HA 0.448 4.996 4.550 -0.002 0.000 0.339 229 Y C -1.162 174.832 175.900 0.156 0.000 1.226 229 Y CA -1.219 56.958 58.100 0.129 0.000 1.072 229 Y CB 0.729 39.285 38.460 0.160 0.000 1.331 229 Y HN 0.144 nan 8.280 nan 0.000 0.453 230 T N 3.080 117.713 114.554 0.132 0.000 2.747 230 T HA 0.123 4.472 4.350 -0.002 0.000 0.301 230 T C -0.539 174.233 174.700 0.120 0.000 0.952 230 T CA -0.210 61.925 62.100 0.058 0.000 0.983 230 T CB -0.482 68.428 68.868 0.071 0.000 0.930 230 T HN 0.675 nan 8.240 nan 0.000 0.494 231 H N 6.187 125.207 119.070 -0.083 0.000 2.764 231 H HA 0.091 4.645 4.556 -0.003 0.000 0.341 231 H C -1.529 173.801 175.328 0.004 0.000 1.072 231 H CA -1.877 54.197 56.048 0.044 0.000 1.444 231 H CB 1.547 31.332 29.762 0.038 0.000 1.458 231 H HN 0.312 nan 8.280 nan 0.000 0.572 232 P HA -0.145 nan 4.420 nan 0.000 0.221 232 P C 1.162 178.451 177.300 -0.018 0.000 1.145 232 P CA 1.383 64.429 63.100 -0.090 0.000 0.795 232 P CB 0.320 31.909 31.700 -0.185 0.000 0.775 233 V N -6.798 113.171 119.914 0.091 0.000 3.473 233 V HA 0.183 4.302 4.120 -0.002 0.000 0.253 233 V C 1.869 177.931 176.094 -0.053 0.000 1.340 233 V CA 0.211 62.475 62.300 -0.060 0.000 1.103 233 V CB -1.164 30.528 31.823 -0.219 0.000 0.881 233 V HN -0.164 nan 8.190 nan 0.000 0.451 234 Y N 2.742 123.098 120.300 0.093 0.000 2.500 234 Y HA 0.657 5.205 4.550 -0.002 0.000 0.270 234 Y C 1.849 177.736 175.900 -0.022 0.000 1.134 234 Y CA 0.068 58.115 58.100 -0.087 0.000 1.293 234 Y CB -0.390 37.878 38.460 -0.320 0.000 1.063 234 Y HN 0.566 nan 8.280 nan 0.000 0.534 235 G N 0.631 109.524 108.800 0.155 0.000 2.553 235 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.242 235 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.242 235 G C -0.508 174.425 174.900 0.054 0.000 1.277 235 G CA -0.509 44.643 45.100 0.086 0.000 0.910 235 G HN 0.132 nan 8.290 nan 0.000 0.576 236 L N 0.758 121.993 121.223 0.021 0.000 2.562 236 L HA 0.399 4.737 4.340 -0.002 0.000 0.271 236 L C 0.621 177.479 176.870 -0.020 0.000 1.167 236 L CA 0.163 54.998 54.840 -0.008 0.000 0.917 236 L CB -0.090 41.973 42.059 0.007 0.000 1.187 236 L HN 0.412 nan 8.230 nan 0.000 0.482 237 L N 3.061 124.245 121.223 -0.064 0.000 2.354 237 L HA 0.623 4.961 4.340 -0.002 0.000 0.264 237 L C -0.253 176.680 176.870 0.106 0.000 1.008 237 L CA -0.500 54.348 54.840 0.013 0.000 0.819 237 L CB 2.139 44.238 42.059 0.068 0.000 1.339 237 L HN 0.478 nan 8.230 nan 0.000 0.420 238 S N 1.484 117.325 115.700 0.236 0.000 2.689 238 S HA 0.677 5.146 4.470 -0.002 0.000 0.274 238 S C -1.586 173.264 174.600 0.416 0.000 1.176 238 S CA -0.450 57.959 58.200 0.349 0.000 1.014 238 S CB 0.665 64.077 63.200 0.353 0.000 1.071 238 S HN 0.510 nan 8.310 nan 0.000 0.478 239 Y N 1.023 121.569 120.300 0.411 0.000 2.624 239 Y HA 0.796 5.345 4.550 -0.002 0.000 0.334 239 Y C -1.390 174.722 175.900 0.353 0.000 1.155 239 Y CA -1.329 56.941 58.100 0.284 0.000 1.046 239 Y CB 0.889 39.549 38.460 0.333 0.000 1.316 239 Y HN 0.354 nan 8.280 nan 0.000 0.457 240 V N 2.739 122.837 119.914 0.306 0.000 2.495 240 V HA 0.712 4.831 4.120 -0.002 0.000 0.298 240 V C -0.587 175.687 176.094 0.299 0.000 1.031 240 V CA -0.198 62.218 62.300 0.194 0.000 0.871 240 V CB 1.629 33.354 31.823 -0.163 0.000 0.988 240 V HN 1.119 nan 8.190 nan 0.000 0.432 241 S N 5.115 121.016 115.700 0.336 0.000 2.480 241 S HA 0.716 5.184 4.470 -0.002 0.000 0.286 241 S C -0.266 174.329 174.600 -0.009 0.000 1.180 241 S CA -0.525 57.668 58.200 -0.012 0.000 1.075 241 S CB 1.336 64.553 63.200 0.029 0.000 0.996 241 S HN 0.813 nan 8.310 nan 0.000 0.487 242 S N 2.577 118.203 115.700 -0.123 0.000 2.503 242 S HA 0.595 5.064 4.470 -0.002 0.000 0.301 242 S C -0.516 173.981 174.600 -0.173 0.000 1.087 242 S CA -0.940 57.205 58.200 -0.093 0.000 1.042 242 S CB 1.323 64.473 63.200 -0.084 0.000 1.043 242 S HN 0.817 nan 8.310 nan 0.000 0.489 243 R N 1.641 122.039 120.500 -0.171 0.000 2.409 243 R HA 0.509 4.848 4.340 -0.002 0.000 0.313 243 R C -1.231 174.942 176.300 -0.211 0.000 0.953 243 R CA -0.230 55.678 56.100 -0.320 0.000 0.849 243 R CB 0.928 30.993 30.300 -0.391 0.000 1.171 243 R HN 0.663 nan 8.270 nan 0.000 0.458 244 S N 2.930 118.506 115.700 -0.207 0.000 2.509 244 S HA 0.301 4.769 4.470 -0.002 0.000 0.297 244 S C -0.811 173.715 174.600 -0.123 0.000 1.118 244 S CA -0.636 57.488 58.200 -0.127 0.000 1.074 244 S CB 1.978 65.124 63.200 -0.091 0.000 1.038 244 S HN 0.595 nan 8.310 nan 0.000 0.498 245 Q N 1.840 121.591 119.800 -0.082 0.000 2.309 245 Q HA 0.713 5.051 4.340 -0.002 0.000 0.264 245 Q C -1.207 174.771 176.000 -0.037 0.000 1.008 245 Q CA -0.800 54.964 55.803 -0.066 0.000 0.853 245 Q CB 1.280 29.986 28.738 -0.053 0.000 1.314 245 Q HN 0.799 nan 8.270 nan 0.000 0.448 246 I N 0.397 120.945 120.570 -0.037 0.000 2.533 246 I HA 0.700 4.868 4.170 -0.002 0.000 0.290 246 I C -2.739 173.368 176.117 -0.017 0.000 1.056 246 I CA -2.628 58.662 61.300 -0.018 0.000 1.057 246 I CB 2.329 40.321 38.000 -0.014 0.000 1.240 246 I HN 0.402 nan 8.210 nan 0.000 0.423 247 P HA 0.377 nan 4.420 nan 0.000 0.286 247 P C -0.702 176.507 177.300 -0.151 0.000 1.261 247 P CA -0.055 63.063 63.100 0.030 0.000 0.821 247 P CB 1.722 33.536 31.700 0.191 0.000 1.013 248 T N -1.467 112.908 114.554 -0.299 0.000 2.883 248 T HA 0.557 4.905 4.350 -0.002 0.000 0.296 248 T C 0.221 174.527 174.700 -0.657 0.000 1.117 248 T CA -0.558 61.191 62.100 -0.585 0.000 1.006 248 T CB 0.790 69.624 68.868 -0.056 0.000 1.191 248 T HN 0.419 nan 8.240 nan 0.000 0.508 252 L N -1.022 120.252 121.223 0.085 0.000 2.482 252 L HA 0.793 5.132 4.340 -0.002 0.000 0.273 252 L C -0.337 176.515 176.870 -0.030 0.000 1.228 252 L CA -0.205 54.651 54.840 0.027 0.000 0.827 252 L CB 0.195 42.259 42.059 0.009 0.000 1.099 252 L HN 0.436 nan 8.230 nan 0.000 0.494 253 L N 1.888 123.039 121.223 -0.119 0.000 2.408 253 L HA 0.600 4.939 4.340 -0.002 0.000 0.268 253 L C -0.139 176.654 176.870 -0.128 0.000 0.986 253 L CA -0.244 54.460 54.840 -0.226 0.000 0.820 253 L CB 2.083 43.909 42.059 -0.388 0.000 1.303 253 L HN 0.898 nan 8.230 nan 0.000 0.411 257 T N -0.216 114.199 114.554 -0.231 0.000 2.907 257 T HA 0.609 4.958 4.350 -0.002 0.000 0.292 257 T C -1.000 173.590 174.700 -0.184 0.000 1.043 257 T CA -0.848 61.189 62.100 -0.105 0.000 1.003 257 T CB 1.981 70.802 68.868 -0.079 0.000 1.084 257 T HN 0.362 nan 8.240 nan 0.000 0.483 258 Y N 1.084 121.373 120.300 -0.018 0.000 2.376 258 Y HA 0.527 5.076 4.550 -0.002 0.000 0.326 258 Y C 0.007 175.959 175.900 0.087 0.000 0.970 258 Y CA -1.297 56.844 58.100 0.068 0.000 1.248 258 Y CB 0.910 39.309 38.460 -0.102 0.000 1.117 258 Y HN 0.579 nan 8.280 nan 0.000 0.476 259 I N 6.943 127.660 120.570 0.246 0.000 2.352 259 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 259 I C -2.136 174.133 176.117 0.254 0.000 1.036 259 I CA -2.117 59.295 61.300 0.186 0.000 1.336 259 I CB 1.245 39.278 38.000 0.054 0.000 1.407 259 I HN 0.306 nan 8.210 nan 0.000 0.497 260 P HA 0.134 nan 4.420 nan 0.000 0.275 260 P C -0.242 177.065 177.300 0.012 0.000 1.227 260 P CA -0.075 63.052 63.100 0.046 0.000 0.781 260 P CB 1.205 32.801 31.700 -0.173 0.000 0.906 261 L N 1.440 122.678 121.223 0.026 0.000 3.267 261 L HA 0.232 4.570 4.340 -0.002 0.000 0.289 261 L C 0.554 177.463 176.870 0.065 0.000 1.260 261 L CA 0.014 54.861 54.840 0.011 0.000 1.034 261 L CB 0.363 42.385 42.059 -0.062 0.000 1.413 261 L HN 0.463 nan 8.230 nan 0.000 0.594 262 S N -3.033 112.679 115.700 0.020 0.000 2.537 262 S HA 0.496 4.965 4.470 -0.002 0.000 0.270 262 S C -2.584 171.993 174.600 -0.038 0.000 1.142 262 S CA -0.966 57.243 58.200 0.015 0.000 0.870 262 S CB 2.177 65.402 63.200 0.041 0.000 1.112 262 S HN -0.238 nan 8.310 nan 0.000 0.466 263 P HA -0.022 nan 4.420 nan 0.000 0.216 263 P C 1.574 178.830 177.300 -0.073 0.000 1.150 263 P CA 2.027 65.100 63.100 -0.045 0.000 0.837 263 P CB -0.078 31.607 31.700 -0.025 0.000 0.786 264 A N -1.037 121.741 122.820 -0.070 0.000 1.930 264 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 264 A C 2.147 179.627 177.584 -0.174 0.000 1.175 264 A CA 2.192 54.175 52.037 -0.089 0.000 0.627 264 A CB -1.736 17.231 19.000 -0.055 0.000 0.815 264 A HN 0.173 nan 8.150 nan 0.000 0.443 265 T N -0.419 113.999 114.554 -0.227 0.000 2.857 265 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 265 T C 1.988 176.306 174.700 -0.636 0.000 1.048 265 T CA 1.761 63.571 62.100 -0.483 0.000 1.139 265 T CB -0.541 68.088 68.868 -0.398 0.000 0.874 265 T HN 0.502 nan 8.240 nan 0.000 0.455 266 T N 1.846 116.197 114.554 -0.338 0.000 2.684 266 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 266 T C 1.838 176.444 174.700 -0.157 0.000 1.036 266 T CA 1.630 63.605 62.100 -0.208 0.000 1.148 266 T CB -0.514 68.293 68.868 -0.102 0.000 0.863 266 T HN 0.374 nan 8.240 nan 0.000 0.436 267 D N 0.644 120.959 120.400 -0.142 0.000 2.117 267 D HA -0.064 4.575 4.640 -0.002 0.000 0.197 267 D C 2.017 178.252 176.300 -0.109 0.000 0.987 267 D CA 0.536 54.479 54.000 -0.096 0.000 0.829 267 D CB -0.361 40.393 40.800 -0.076 0.000 0.961 267 D HN 0.217 nan 8.370 nan 0.000 0.460 268 L N -0.300 120.809 121.223 -0.190 0.000 1.994 268 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 268 L C 2.018 178.849 176.870 -0.065 0.000 1.071 268 L CA 1.687 56.408 54.840 -0.199 0.000 0.745 268 L CB -0.931 40.916 42.059 -0.354 0.000 0.892 268 L HN -0.040 nan 8.230 nan 0.000 0.431 269 F N 0.428 120.242 119.950 -0.227 0.000 2.171 269 F HA -0.069 4.456 4.527 -0.003 0.000 0.300 269 F C 2.643 178.357 175.800 -0.143 0.000 1.090 269 F CA 0.713 58.578 58.000 -0.225 0.000 1.293 269 F CB -1.829 37.024 39.000 -0.245 0.000 1.013 269 F HN 0.255 nan 8.300 nan 0.000 0.486 270 A N -0.007 122.852 122.820 0.064 0.000 1.902 270 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 270 A C 2.335 179.921 177.584 0.003 0.000 1.181 270 A CA 1.660 53.708 52.037 0.019 0.000 0.623 270 A CB -0.665 18.334 19.000 -0.002 0.000 0.818 270 A HN 0.304 nan 8.150 nan 0.000 0.443 271 K N -0.513 119.883 120.400 -0.007 0.000 2.057 271 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 271 K C 1.822 178.419 176.600 -0.005 0.000 1.049 271 K CA 1.362 57.643 56.287 -0.010 0.000 0.931 271 K CB -0.336 32.153 32.500 -0.019 0.000 0.714 271 K HN 0.488 nan 8.250 nan 0.000 0.440 272 L N 0.800 122.020 121.223 -0.004 0.000 2.141 272 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 272 L C 2.485 179.347 176.870 -0.014 0.000 1.094 272 L CA 1.144 55.981 54.840 -0.006 0.000 0.763 272 L CB -0.495 41.558 42.059 -0.011 0.000 0.908 272 L HN 0.243 nan 8.230 nan 0.000 0.437 273 S N -1.959 113.730 115.700 -0.018 0.000 2.428 273 S HA -0.111 4.358 4.470 -0.002 0.000 0.230 273 S C 1.880 176.472 174.600 -0.013 0.000 1.014 273 S CA 1.157 59.343 58.200 -0.024 0.000 0.957 273 S CB -0.431 62.753 63.200 -0.026 0.000 0.784 273 S HN 0.293 nan 8.310 nan 0.000 0.499 274 T N 2.568 117.118 114.554 -0.008 0.000 2.668 274 T HA 0.079 4.428 4.350 -0.002 0.000 0.262 274 T C 0.748 175.447 174.700 -0.002 0.000 1.045 274 T CA 0.923 63.020 62.100 -0.005 0.000 1.152 274 T CB -0.642 68.224 68.868 -0.003 0.000 0.864 274 T HN 0.286 nan 8.240 nan 0.000 0.419 275 V N 2.566 122.481 119.914 0.001 0.000 2.742 275 V HA 0.133 4.251 4.120 -0.002 0.000 0.302 275 V C 1.458 177.554 176.094 0.004 0.000 1.133 275 V CA 0.395 62.698 62.300 0.005 0.000 1.284 275 V CB -1.345 30.485 31.823 0.011 0.000 0.850 275 V HN 0.790 nan 8.190 nan 0.000 0.494 276 A N 2.607 125.430 122.820 0.005 0.000 5.023 276 A HA -0.287 4.032 4.320 -0.002 0.000 0.346 276 A C 0.796 178.380 177.584 0.000 0.000 1.724 276 A CA 3.078 55.117 52.037 0.004 0.000 0.700 276 A CB -1.660 17.344 19.000 0.005 0.000 1.464 276 A HN 2.607 nan 8.150 nan 0.000 0.404 277 N N -2.554 116.145 118.700 -0.001 0.000 3.356 277 N HA 0.560 5.299 4.740 -0.002 0.000 0.246 277 N C -0.750 174.756 175.510 -0.007 0.000 1.480 277 N CA 0.366 53.413 53.050 -0.004 0.000 0.877 277 N CB 0.384 38.869 38.487 -0.003 0.000 1.431 277 N HN 1.121 nan 8.380 nan 0.000 0.500 278 Q N 0.433 120.227 119.800 -0.010 0.000 2.296 278 Q HA 0.454 4.793 4.340 -0.002 0.000 0.263 278 Q C -1.420 174.574 176.000 -0.010 0.000 1.026 278 Q CA 0.355 56.150 55.803 -0.014 0.000 0.912 278 Q CB 0.442 29.169 28.738 -0.018 0.000 1.198 278 Q HN 0.700 nan 8.270 nan 0.000 0.407 279 D N 1.142 121.537 120.400 -0.008 0.000 2.609 279 D HA 0.455 5.094 4.640 -0.002 0.000 0.239 279 D C -1.747 174.551 176.300 -0.002 0.000 1.229 279 D CA -0.473 53.525 54.000 -0.004 0.000 0.808 279 D CB 1.970 42.770 40.800 -0.000 0.000 1.448 279 D HN 0.191 nan 8.370 nan 0.000 0.433 280 V N 2.574 122.488 119.914 0.000 0.000 2.487 280 V HA 0.468 4.586 4.120 -0.002 0.000 0.298 280 V C -0.047 176.051 176.094 0.005 0.000 1.028 280 V CA -0.834 61.468 62.300 0.004 0.000 0.860 280 V CB 1.627 33.450 31.823 0.000 0.000 0.991 280 V HN 0.599 nan 8.190 nan 0.000 0.427 281 I N 5.316 125.891 120.570 0.008 0.000 2.353 281 I HA 0.512 4.681 4.170 -0.002 0.000 0.293 281 I C 0.035 176.150 176.117 -0.003 0.000 0.992 281 I CA -0.522 60.782 61.300 0.006 0.000 1.268 281 I CB 0.625 38.631 38.000 0.010 0.000 1.387 281 I HN 0.508 nan 8.210 nan 0.000 0.478 282 R N 7.407 127.901 120.500 -0.010 0.000 2.265 282 R HA 0.418 4.757 4.340 -0.002 0.000 0.314 282 R C -0.324 175.930 176.300 -0.077 0.000 1.053 282 R CA -0.198 55.881 56.100 -0.034 0.000 0.931 282 R CB 1.008 31.296 30.300 -0.020 0.000 1.024 282 R HN 0.740 nan 8.270 nan 0.000 0.457 283 L N 1.110 122.228 121.223 -0.176 0.000 2.806 283 L HA 0.486 4.825 4.340 -0.002 0.000 0.203 283 L C 0.530 176.826 176.870 -0.958 0.000 1.435 283 L CA -0.460 54.129 54.840 -0.418 0.000 2.687 283 L CB -0.545 41.372 42.059 -0.236 0.000 2.525 283 L HN 0.546 nan 8.230 nan 0.000 0.963 284 A N 1.652 123.804 122.820 -1.113 0.000 2.511 284 A HA 0.343 4.661 4.320 -0.002 0.000 0.242 284 A C -2.307 175.122 177.584 -0.259 0.000 1.069 284 A CA -0.823 50.740 52.037 -0.790 0.000 0.763 284 A CB -0.901 17.935 19.000 -0.275 0.000 1.001 284 A HN 0.174 nan 8.150 nan 0.000 0.498 285 P HA 0.221 nan 4.420 nan 0.000 0.271 285 P C -0.949 176.418 177.300 0.112 0.000 1.218 285 P CA 0.090 63.183 63.100 -0.011 0.000 0.780 285 P CB 0.483 32.168 31.700 -0.025 0.000 0.901 286 W N 3.476 124.745 121.300 -0.052 0.000 3.274 286 W HA 0.397 5.056 4.660 -0.003 0.000 0.327 286 W C -2.521 173.986 176.519 -0.019 0.000 1.172 286 W CA -1.789 55.542 57.345 -0.025 0.000 1.217 286 W CB 1.126 30.578 29.460 -0.012 0.000 1.376 286 W HN 0.277 nan 8.180 nan 0.000 0.507 287 P HA 0.157 nan 4.420 nan 0.000 0.268 287 P C 0.630 177.656 177.300 -0.458 0.000 1.205 287 P CA -0.172 62.168 63.100 -1.267 0.000 0.771 287 P CB 1.107 32.148 31.700 -1.097 0.000 0.858 288 R N 2.000 122.345 120.500 -0.258 0.000 2.080 288 R HA -0.098 4.240 4.340 -0.002 0.000 0.236 288 R C 0.670 176.879 176.300 -0.151 0.000 1.137 288 R CA 1.952 57.974 56.100 -0.129 0.000 0.943 288 R CB -0.763 29.492 30.300 -0.074 0.000 0.846 288 R HN 0.390 nan 8.270 nan 0.000 0.431 289 S N 0.439 116.062 115.700 -0.128 0.000 2.516 289 S HA 0.257 4.726 4.470 -0.002 0.000 0.268 289 S C -0.900 173.622 174.600 -0.131 0.000 1.251 289 S CA -0.808 57.333 58.200 -0.100 0.000 1.153 289 S CB 0.264 63.438 63.200 -0.043 0.000 1.009 289 S HN 0.413 nan 8.310 nan 0.000 0.479 290 N N 3.740 122.347 118.700 -0.156 0.000 3.254 290 N HA 0.428 5.167 4.740 -0.002 0.000 0.308 290 N C 0.209 175.650 175.510 -0.114 0.000 1.281 290 N CA 0.812 53.753 53.050 -0.181 0.000 1.212 290 N CB -0.205 38.169 38.487 -0.189 0.000 1.478 290 N HN 0.865 nan 8.380 nan 0.000 0.548 291 G N 0.000 108.746 108.800 -0.091 0.000 5.446 291 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 291 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 291 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925