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 2fpo_1_F DATA FIRST_RESID 10 DATA SEQUENCE GQIRIIGGQW RGRKLPVPXX XGLRPTTDRV RETLFNWLAP VIVDAQCLDC DATA SEQUENCE FAGSGALGLE ALSRYAAGAT LIEXDRAVSQ QLIKNLATLK AGNARVVNSN DATA SEQUENCE AXSFLAQKGT PHNIVFVDPP FRRGLLEETI NLLEDNGWLA DEALIYVESE DATA SEQUENCE VEXXXPTVPA NWSLHREKVA GQVAYRLYQR EAQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.888 174.900 -0.020 0.000 0.946 10 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 11 Q N 0.869 120.657 119.800 -0.021 0.000 2.327 11 Q HA 0.558 4.898 4.340 0.001 0.000 0.265 11 Q C -0.839 175.145 176.000 -0.028 0.000 0.993 11 Q CA -0.911 54.876 55.803 -0.027 0.000 0.885 11 Q CB 2.376 31.099 28.738 -0.026 0.000 1.379 11 Q HN 0.893 nan 8.270 nan 0.000 0.408 12 I N -0.392 120.157 120.570 -0.035 0.000 2.525 12 I HA 0.714 4.884 4.170 0.001 0.000 0.301 12 I C -0.871 175.222 176.117 -0.041 0.000 0.992 12 I CA -0.946 60.331 61.300 -0.037 0.000 1.162 12 I CB 1.896 39.872 38.000 -0.040 0.000 1.332 12 I HN 0.510 nan 8.210 nan 0.000 0.458 13 R N 5.961 126.437 120.500 -0.040 0.000 2.494 13 R HA 0.611 4.951 4.340 0.001 0.000 0.305 13 R C -1.132 175.142 176.300 -0.043 0.000 0.959 13 R CA -0.784 55.294 56.100 -0.037 0.000 0.864 13 R CB 1.665 31.945 30.300 -0.032 0.000 1.159 13 R HN 0.780 nan 8.270 nan 0.000 0.446 14 I N 6.123 126.675 120.570 -0.031 0.000 2.441 14 I HA 0.035 4.205 4.170 0.001 0.000 0.287 14 I C 1.228 177.313 176.117 -0.053 0.000 1.049 14 I CA -0.045 61.234 61.300 -0.035 0.000 1.381 14 I CB 1.294 39.316 38.000 0.038 0.000 1.409 14 I HN 0.724 nan 8.210 nan 0.000 0.523 15 I N 4.230 124.742 120.570 -0.097 0.000 2.494 15 I HA 0.128 4.299 4.170 0.001 0.000 0.250 15 I C 1.269 177.329 176.117 -0.093 0.000 1.112 15 I CA 0.480 61.725 61.300 -0.091 0.000 1.438 15 I CB -0.084 37.855 38.000 -0.101 0.000 1.111 15 I HN 0.682 nan 8.210 nan 0.000 0.431 16 G N -0.775 107.942 108.800 -0.138 0.000 2.949 16 G HA2 0.592 4.552 3.960 0.001 0.000 0.285 16 G HA3 0.592 4.552 3.960 0.001 0.000 0.285 16 G C -0.312 174.472 174.900 -0.193 0.000 1.395 16 G CA -0.209 44.812 45.100 -0.132 0.000 0.901 16 G HN 0.465 nan 8.290 nan 0.000 0.519 17 G N -0.665 108.025 108.800 -0.183 0.000 2.584 17 G HA2 -0.117 3.843 3.960 0.001 0.000 0.229 17 G HA3 -0.117 3.843 3.960 0.001 0.000 0.229 17 G C 1.133 175.831 174.900 -0.337 0.000 1.320 17 G CA 1.057 45.959 45.100 -0.331 0.000 0.891 17 G HN 1.433 nan 8.290 nan 0.000 0.573 18 Q N -1.351 118.055 119.800 -0.657 0.000 2.224 18 Q HA -0.032 4.308 4.340 0.001 0.000 0.203 18 Q C 1.308 177.116 176.000 -0.320 0.000 0.970 18 Q CA 1.933 57.444 55.803 -0.486 0.000 0.865 18 Q CB 0.074 28.390 28.738 -0.702 0.000 0.922 18 Q HN 0.683 nan 8.270 nan 0.000 0.445 19 W N 2.016 123.225 121.300 -0.151 0.000 3.194 19 W HA 0.376 5.036 4.660 0.001 0.000 0.408 19 W C 0.049 176.507 176.519 -0.102 0.000 1.072 19 W CA -1.215 56.064 57.345 -0.110 0.000 1.953 19 W CB -0.437 28.954 29.460 -0.115 0.000 1.091 19 W HN 0.108 nan 8.180 nan 0.000 0.699 20 R N 1.170 121.689 120.500 0.031 0.000 2.504 20 R HA 0.077 4.418 4.340 0.001 0.000 0.302 20 R C 1.465 177.779 176.300 0.022 0.000 0.893 20 R CA 1.826 57.926 56.100 -0.001 0.000 1.138 20 R CB -0.194 30.090 30.300 -0.026 0.000 0.880 20 R HN 0.403 nan 8.270 nan 0.000 0.415 21 G N 3.630 112.434 108.800 0.007 0.000 2.179 21 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 21 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 21 G C 0.147 175.051 174.900 0.005 0.000 0.977 21 G CA 0.221 45.322 45.100 0.001 0.000 0.641 21 G HN 0.631 nan 8.290 nan 0.000 0.533 22 R N 0.301 120.815 120.500 0.024 0.000 2.543 22 R HA 0.483 4.823 4.340 0.001 0.000 0.277 22 R C -0.044 176.240 176.300 -0.026 0.000 1.074 22 R CA 0.170 56.271 56.100 0.002 0.000 1.076 22 R CB 0.548 30.854 30.300 0.010 0.000 0.993 22 R HN 0.197 nan 8.270 nan 0.000 0.459 23 K N 2.903 123.278 120.400 -0.041 0.000 2.323 23 K HA 0.409 4.730 4.320 0.001 0.000 0.259 23 K C -0.936 175.627 176.600 -0.062 0.000 0.947 23 K CA -0.381 55.879 56.287 -0.045 0.000 0.819 23 K CB 1.475 33.954 32.500 -0.035 0.000 1.109 23 K HN 0.268 nan 8.250 nan 0.000 0.429 24 L N 4.564 125.747 121.223 -0.066 0.000 2.362 24 L HA 0.545 4.886 4.340 0.001 0.000 0.271 24 L C -2.283 174.552 176.870 -0.059 0.000 1.002 24 L CA -2.324 52.470 54.840 -0.077 0.000 0.818 24 L CB 1.899 43.897 42.059 -0.102 0.000 1.298 24 L HN 0.453 nan 8.230 nan 0.000 0.420 25 P HA 0.159 nan 4.420 nan 0.000 0.276 25 P C -0.973 176.304 177.300 -0.039 0.000 1.235 25 P CA -0.213 62.862 63.100 -0.042 0.000 0.772 25 P CB 1.304 32.980 31.700 -0.040 0.000 0.871 26 V N 1.601 121.497 119.914 -0.031 0.000 2.769 26 V HA 0.675 4.795 4.120 0.001 0.000 0.312 26 V C -2.474 173.610 176.094 -0.018 0.000 1.061 26 V CA -2.703 59.582 62.300 -0.025 0.000 0.931 26 V CB 1.078 32.888 31.823 -0.023 0.000 1.010 26 V HN 0.301 nan 8.190 nan 0.000 0.433 32 L N 1.523 122.758 121.223 0.021 0.000 2.397 32 L HA 0.830 5.170 4.340 0.001 0.000 0.271 32 L C 0.186 177.077 176.870 0.035 0.000 1.148 32 L CA -1.055 53.798 54.840 0.022 0.000 0.825 32 L CB 0.444 42.513 42.059 0.017 0.000 1.117 32 L HN 0.184 nan 8.230 nan 0.000 0.456 33 R N 2.559 123.081 120.500 0.036 0.000 2.570 33 R HA 0.222 4.563 4.340 0.001 0.000 0.277 33 R C -1.830 174.516 176.300 0.077 0.000 1.039 33 R CA -1.030 55.105 56.100 0.059 0.000 1.065 33 R CB -0.639 29.681 30.300 0.033 0.000 0.964 33 R HN 0.538 nan 8.270 nan 0.000 0.428 34 P HA -0.036 nan 4.420 nan 0.000 0.240 34 P C 0.247 177.642 177.300 0.159 0.000 1.190 34 P CA 0.717 63.902 63.100 0.142 0.000 0.781 34 P CB 0.494 32.293 31.700 0.166 0.000 0.931 35 T N -4.501 110.144 114.554 0.151 0.000 3.019 35 T HA 0.275 4.626 4.350 0.001 0.000 0.247 35 T C 0.488 175.195 174.700 0.012 0.000 0.992 35 T CA 1.094 63.237 62.100 0.072 0.000 1.036 35 T CB -0.285 68.603 68.868 0.034 0.000 1.063 35 T HN 0.339 nan 8.240 nan 0.000 0.476 36 T N -0.810 113.739 114.554 -0.008 0.000 2.841 36 T HA -0.005 4.346 4.350 0.001 0.000 0.277 36 T C -1.690 172.974 174.700 -0.060 0.000 1.750 36 T CA -0.453 61.633 62.100 -0.023 0.000 1.005 36 T CB -0.679 68.174 68.868 -0.024 0.000 2.128 36 T HN 0.081 nan 8.240 nan 0.000 0.525 37 D N 1.003 121.370 120.400 -0.055 0.000 2.652 37 D HA 0.034 4.675 4.640 0.001 0.000 0.247 37 D C 1.981 178.221 176.300 -0.100 0.000 1.232 37 D CA 0.191 54.145 54.000 -0.077 0.000 0.863 37 D CB 0.028 40.793 40.800 -0.058 0.000 1.023 37 D HN 0.575 nan 8.370 nan 0.000 0.474 38 R N -0.552 119.879 120.500 -0.115 0.000 2.200 38 R HA -0.092 4.248 4.340 0.001 0.000 0.234 38 R C 1.733 177.893 176.300 -0.232 0.000 1.127 38 R CA 0.573 56.583 56.100 -0.152 0.000 0.989 38 R CB -0.719 29.497 30.300 -0.139 0.000 0.869 38 R HN -0.007 nan 8.270 nan 0.000 0.459 39 V N 1.754 121.520 119.914 -0.247 0.000 2.252 39 V HA -0.267 3.854 4.120 0.001 0.000 0.249 39 V C 2.646 178.584 176.094 -0.260 0.000 1.056 39 V CA 2.252 64.362 62.300 -0.316 0.000 1.022 39 V CB -0.565 31.141 31.823 -0.195 0.000 0.641 39 V HN 0.391 nan 8.190 nan 0.000 0.445 40 R N -0.537 119.880 120.500 -0.139 0.000 2.092 40 R HA -0.178 4.163 4.340 0.001 0.000 0.231 40 R C 2.418 178.718 176.300 -0.001 0.000 1.119 40 R CA 1.608 57.703 56.100 -0.009 0.000 0.970 40 R CB -0.293 30.010 30.300 0.006 0.000 0.864 40 R HN 0.709 nan 8.270 nan 0.000 0.440 41 E N 0.087 120.225 120.200 -0.104 0.000 2.058 41 E HA -0.181 4.169 4.350 0.001 0.000 0.194 41 E C 1.420 177.875 176.600 -0.241 0.000 0.997 41 E CA 1.916 58.242 56.400 -0.124 0.000 0.801 41 E CB 0.057 29.682 29.700 -0.126 0.000 0.746 41 E HN 0.167 nan 8.360 nan 0.000 0.450 42 T N 1.598 115.917 114.554 -0.391 0.000 2.622 42 T HA -0.196 4.155 4.350 0.001 0.000 0.266 42 T C 1.812 175.885 174.700 -1.044 0.000 1.047 42 T CA 1.443 63.107 62.100 -0.727 0.000 1.159 42 T CB -0.432 67.976 68.868 -0.767 0.000 0.863 42 T HN 0.150 nan 8.240 nan 0.000 0.422 43 L N 0.313 121.061 121.223 -0.792 0.000 2.017 43 L HA 0.058 4.398 4.340 0.001 0.000 0.208 43 L C 1.838 178.429 176.870 -0.465 0.000 1.073 43 L CA 1.760 56.196 54.840 -0.674 0.000 0.745 43 L CB -0.808 40.783 42.059 -0.780 0.000 0.894 43 L HN 0.206 nan 8.230 nan 0.000 0.432 44 F N -0.564 119.262 119.950 -0.207 0.000 2.710 44 F HA -0.017 4.510 4.527 0.001 0.000 0.298 44 F C 2.365 178.130 175.800 -0.058 0.000 1.137 44 F CA 0.879 58.830 58.000 -0.082 0.000 1.444 44 F CB -0.686 38.260 39.000 -0.089 0.000 1.111 44 F HN 0.329 nan 8.300 nan 0.000 0.580 45 N N -0.153 118.528 118.700 -0.031 0.000 2.171 45 N HA -0.186 4.554 4.740 0.001 0.000 0.184 45 N C 1.770 177.342 175.510 0.104 0.000 1.021 45 N CA 1.161 54.204 53.050 -0.011 0.000 0.854 45 N CB -0.142 38.288 38.487 -0.094 0.000 0.994 45 N HN 0.186 nan 8.380 nan 0.000 0.426 46 W N 1.552 122.849 121.300 -0.006 0.000 2.342 46 W HA -0.017 4.643 4.660 0.001 0.000 0.297 46 W C 2.031 178.567 176.519 0.028 0.000 1.213 46 W CA 0.295 57.644 57.345 0.007 0.000 1.251 46 W CB -0.838 28.618 29.460 -0.007 0.000 1.136 46 W HN 0.118 nan 8.180 nan 0.000 0.526 47 L N -0.084 121.265 121.223 0.211 0.000 2.492 47 L HA 0.061 4.402 4.340 0.001 0.000 0.223 47 L C 2.507 179.470 176.870 0.154 0.000 1.132 47 L CA 0.445 55.368 54.840 0.139 0.000 0.850 47 L CB -1.017 41.061 42.059 0.032 0.000 0.966 47 L HN -0.167 nan 8.230 nan 0.000 0.454 48 A N 1.531 124.446 122.820 0.157 0.000 1.927 48 A HA -0.169 4.151 4.320 0.001 0.000 0.220 48 A C -0.042 177.607 177.584 0.109 0.000 1.185 48 A CA 1.828 53.946 52.037 0.136 0.000 0.639 48 A CB -1.720 17.346 19.000 0.111 0.000 0.820 48 A HN 0.335 nan 8.150 nan 0.000 0.451 49 P HA 0.013 nan 4.420 nan 0.000 0.233 49 P C 0.894 178.231 177.300 0.063 0.000 1.167 49 P CA 1.399 64.542 63.100 0.072 0.000 0.770 49 P CB 0.053 31.794 31.700 0.067 0.000 0.837 50 V N -5.361 114.599 119.914 0.075 0.000 3.502 50 V HA 0.227 4.347 4.120 0.001 0.000 0.288 50 V C 1.724 177.868 176.094 0.083 0.000 1.461 50 V CA -0.144 62.193 62.300 0.060 0.000 1.029 50 V CB -0.641 31.203 31.823 0.034 0.000 0.843 50 V HN -0.116 nan 8.190 nan 0.000 0.438 51 I N 1.576 122.220 120.570 0.123 0.000 2.286 51 I HA 0.074 4.244 4.170 0.001 0.000 0.245 51 I C 1.054 177.257 176.117 0.143 0.000 1.104 51 I CA 1.281 62.681 61.300 0.168 0.000 1.397 51 I CB 0.195 38.349 38.000 0.257 0.000 1.072 51 I HN 0.139 nan 8.210 nan 0.000 0.417 52 V N 3.890 123.880 119.914 0.127 0.000 2.540 52 V HA -0.003 4.117 4.120 0.001 0.000 0.297 52 V C 0.539 176.683 176.094 0.084 0.000 1.024 52 V CA 0.724 63.095 62.300 0.119 0.000 1.105 52 V CB -0.172 31.700 31.823 0.081 0.000 0.938 52 V HN 0.583 nan 8.190 nan 0.000 0.482 53 D N 1.325 121.778 120.400 0.089 0.000 3.079 53 D HA -0.173 4.467 4.640 0.001 0.000 0.214 53 D C 0.533 176.871 176.300 0.064 0.000 1.145 53 D CA 1.375 55.415 54.000 0.065 0.000 0.958 53 D CB -1.176 39.647 40.800 0.039 0.000 1.117 53 D HN 0.944 nan 8.370 nan 0.000 0.416 54 A N 0.099 122.968 122.820 0.081 0.000 2.440 54 A HA 0.389 4.709 4.320 0.001 0.000 0.251 54 A C 0.562 178.202 177.584 0.092 0.000 1.089 54 A CA 0.046 52.129 52.037 0.077 0.000 0.779 54 A CB 0.653 19.706 19.000 0.087 0.000 1.022 54 A HN 0.025 nan 8.150 nan 0.000 0.492 55 Q N 1.133 120.982 119.800 0.082 0.000 2.314 55 Q HA 0.444 4.784 4.340 0.001 0.000 0.257 55 Q C -1.189 174.944 176.000 0.221 0.000 0.975 55 Q CA 0.076 55.953 55.803 0.123 0.000 0.933 55 Q CB 0.460 29.210 28.738 0.020 0.000 1.195 55 Q HN 0.694 nan 8.270 nan 0.000 0.426 56 C N 4.291 123.747 119.300 0.259 0.000 2.382 56 C HA 0.703 5.163 4.460 0.001 0.000 0.327 56 C C -0.828 174.227 174.990 0.109 0.000 1.250 56 C CA -1.023 58.086 59.018 0.152 0.000 1.707 56 C CB 0.511 28.355 27.740 0.174 0.000 2.272 56 C HN 0.830 nan 8.230 nan 0.000 0.506 57 L N 3.312 124.426 121.223 -0.183 0.000 2.325 57 L HA 0.583 4.924 4.340 0.001 0.000 0.281 57 L C -0.804 176.001 176.870 -0.108 0.000 1.004 57 L CA 0.376 55.014 54.840 -0.337 0.000 0.823 57 L CB 1.087 42.665 42.059 -0.801 0.000 1.236 57 L HN 0.643 nan 8.230 nan 0.000 0.415 58 D N 3.705 124.111 120.400 0.010 0.000 2.441 58 D HA 0.221 4.861 4.640 0.001 0.000 0.231 58 D C 0.553 176.802 176.300 -0.085 0.000 1.073 58 D CA -0.282 53.808 54.000 0.151 0.000 0.850 58 D CB 1.476 42.435 40.800 0.264 0.000 1.062 58 D HN 0.753 nan 8.370 nan 0.000 0.524 59 C N 2.975 122.193 119.300 -0.137 0.000 2.446 59 C HA 0.053 4.514 4.460 0.001 0.000 0.279 59 C C 0.876 175.354 174.990 -0.854 0.000 1.366 59 C CA 0.030 58.740 59.018 -0.514 0.000 1.763 59 C CB -1.020 26.393 27.740 -0.544 0.000 1.929 59 C HN 0.525 nan 8.230 nan 0.000 0.509 60 F N -0.316 119.618 119.950 -0.027 0.000 2.710 60 F HA 0.466 4.993 4.527 0.001 0.000 0.345 60 F C 1.056 176.848 175.800 -0.015 0.000 1.362 60 F CA -0.231 57.745 58.000 -0.041 0.000 1.175 60 F CB -0.205 38.768 39.000 -0.046 0.000 1.561 60 F HN -0.009 nan 8.300 nan 0.000 0.593 61 A N 1.123 123.976 122.820 0.056 0.000 1.972 61 A HA 0.296 4.616 4.320 0.001 0.000 0.219 61 A C 2.095 179.706 177.584 0.045 0.000 1.169 61 A CA 1.503 53.566 52.037 0.044 0.000 0.635 61 A CB -1.027 17.968 19.000 -0.008 0.000 0.810 61 A HN 1.036 nan 8.150 nan 0.000 0.446 62 G N -0.628 108.200 108.800 0.047 0.000 2.611 62 G HA2 -0.395 3.565 3.960 0.001 0.000 0.301 62 G HA3 -0.395 3.565 3.960 0.001 0.000 0.301 62 G C 1.357 176.264 174.900 0.011 0.000 1.233 62 G CA 1.969 47.090 45.100 0.035 0.000 0.993 62 G HN 1.610 nan 8.290 nan 0.000 0.553 63 S N 0.420 116.124 115.700 0.006 0.000 2.441 63 S HA 0.175 4.646 4.470 0.001 0.000 0.242 63 S C 2.745 177.333 174.600 -0.019 0.000 1.018 63 S CA 1.886 60.081 58.200 -0.009 0.000 0.988 63 S CB -0.644 62.550 63.200 -0.010 0.000 0.778 63 S HN 2.876 nan 8.310 nan 0.000 0.498 64 G N 0.678 109.470 108.800 -0.013 0.000 2.162 64 G HA2 -0.214 3.746 3.960 0.001 0.000 0.260 64 G HA3 -0.214 3.746 3.960 0.001 0.000 0.260 64 G C 0.981 175.861 174.900 -0.034 0.000 0.976 64 G CA 0.600 45.689 45.100 -0.019 0.000 0.655 64 G HN 1.265 nan 8.290 nan 0.000 0.533 65 A N -0.099 122.698 122.820 -0.039 0.000 1.903 65 A HA 0.011 4.332 4.320 0.001 0.000 0.219 65 A C 2.486 180.015 177.584 -0.091 0.000 1.191 65 A CA 2.148 54.151 52.037 -0.057 0.000 0.638 65 A CB -0.394 18.582 19.000 -0.040 0.000 0.823 65 A HN 0.950 nan 8.150 nan 0.000 0.451 66 L N -1.315 119.832 121.223 -0.126 0.000 2.049 66 L HA 0.000 4.341 4.340 0.001 0.000 0.203 66 L C 2.930 179.695 176.870 -0.175 0.000 1.074 66 L CA 0.967 55.655 54.840 -0.253 0.000 0.749 66 L CB -1.244 40.392 42.059 -0.706 0.000 0.907 66 L HN 0.466 nan 8.230 nan 0.000 0.439 67 G N 0.848 109.603 108.800 -0.075 0.000 2.491 67 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 67 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 67 G C 1.634 176.585 174.900 0.086 0.000 1.180 67 G CA 0.887 46.044 45.100 0.093 0.000 0.774 67 G HN 0.217 nan 8.290 nan 0.000 0.562 68 L N -0.126 121.118 121.223 0.035 0.000 2.093 68 L HA -0.002 4.339 4.340 0.001 0.000 0.208 68 L C 2.756 179.655 176.870 0.049 0.000 1.085 68 L CA 1.314 56.207 54.840 0.088 0.000 0.755 68 L CB -0.369 41.703 42.059 0.020 0.000 0.904 68 L HN 0.235 nan 8.230 nan 0.000 0.435 69 E N 0.675 120.782 120.200 -0.154 0.000 2.077 69 E HA -0.195 4.155 4.350 0.001 0.000 0.193 69 E C 2.167 178.430 176.600 -0.561 0.000 0.989 69 E CA 1.486 57.612 56.400 -0.457 0.000 0.800 69 E CB -0.087 29.131 29.700 -0.802 0.000 0.746 69 E HN 0.365 nan 8.360 nan 0.000 0.452 70 A N 0.508 123.162 122.820 -0.277 0.000 1.865 70 A HA -0.186 4.135 4.320 0.001 0.000 0.217 70 A C 2.319 179.899 177.584 -0.007 0.000 1.191 70 A CA 1.671 53.764 52.037 0.092 0.000 0.623 70 A CB -0.946 18.354 19.000 0.500 0.000 0.826 70 A HN 0.336 nan 8.150 nan 0.000 0.444 71 L N -0.709 120.530 121.223 0.026 0.000 2.042 71 L HA -0.198 4.143 4.340 0.001 0.000 0.210 71 L C 2.912 179.497 176.870 -0.475 0.000 1.076 71 L CA 1.591 56.412 54.840 -0.032 0.000 0.749 71 L CB -0.503 41.706 42.059 0.251 0.000 0.893 71 L HN 0.490 nan 8.230 nan 0.000 0.432 72 S N -0.115 115.261 115.700 -0.540 0.000 2.383 72 S HA -0.149 4.321 4.470 0.001 0.000 0.229 72 S C 1.801 175.799 174.600 -1.004 0.000 1.030 72 S CA 1.191 58.789 58.200 -1.003 0.000 1.002 72 S CB -0.120 62.815 63.200 -0.442 0.000 0.829 72 S HN 0.356 nan 8.310 nan 0.000 0.467 73 R N -0.357 119.771 120.500 -0.621 0.000 2.423 73 R HA 0.138 4.479 4.340 0.001 0.000 0.248 73 R C -0.561 175.621 176.300 -0.197 0.000 1.019 73 R CA 0.115 55.961 56.100 -0.423 0.000 1.119 73 R CB -0.239 29.944 30.300 -0.196 0.000 1.176 73 R HN 0.510 nan 8.270 nan 0.000 0.526 74 Y N -2.278 117.920 120.300 -0.171 0.000 4.457 74 Y HA -0.277 4.273 4.550 0.001 0.000 0.240 74 Y C 0.477 176.356 175.900 -0.035 0.000 1.133 74 Y CA -0.025 58.004 58.100 -0.118 0.000 2.074 74 Y CB -2.499 35.902 38.460 -0.099 0.000 1.625 74 Y HN 0.256 nan 8.280 nan 0.000 0.704 75 A N 0.611 123.473 122.820 0.069 0.000 2.520 75 A HA 0.543 4.863 4.320 0.001 0.000 0.235 75 A C 1.512 179.156 177.584 0.100 0.000 1.065 75 A CA 0.472 52.575 52.037 0.110 0.000 0.764 75 A CB 0.351 19.437 19.000 0.143 0.000 1.002 75 A HN 1.004 nan 8.150 nan 0.000 0.502 76 A N 1.766 124.645 122.820 0.098 0.000 1.930 76 A HA 0.433 4.754 4.320 0.001 0.000 0.217 76 A C 1.250 178.891 177.584 0.095 0.000 1.175 76 A CA 1.739 53.828 52.037 0.086 0.000 0.627 76 A CB -0.466 18.574 19.000 0.067 0.000 0.815 76 A HN 2.280 nan 8.150 nan 0.000 0.443 77 G N -3.234 105.635 108.800 0.114 0.000 2.579 77 G HA2 0.638 4.599 3.960 0.001 0.000 0.292 77 G HA3 0.638 4.599 3.960 0.001 0.000 0.292 77 G C -1.333 173.665 174.900 0.164 0.000 1.484 77 G CA 0.093 45.271 45.100 0.129 0.000 0.813 77 G HN 1.146 nan 8.290 nan 0.000 0.515 78 A N 0.183 123.101 122.820 0.164 0.000 2.398 78 A HA 0.840 5.160 4.320 0.001 0.000 0.301 78 A C -0.337 177.331 177.584 0.140 0.000 1.041 78 A CA -0.511 51.632 52.037 0.175 0.000 0.711 78 A CB 1.812 20.923 19.000 0.184 0.000 1.240 78 A HN 0.878 nan 8.150 nan 0.000 0.420 79 T N 3.236 117.869 114.554 0.131 0.000 2.749 79 T HA 0.548 4.898 4.350 0.001 0.000 0.287 79 T C -0.401 174.265 174.700 -0.057 0.000 0.970 79 T CA 0.023 62.156 62.100 0.056 0.000 0.980 79 T CB 0.077 69.027 68.868 0.136 0.000 0.924 79 T HN 0.438 nan 8.240 nan 0.000 0.456 80 L N 5.104 126.272 121.223 -0.091 0.000 2.319 80 L HA 0.555 4.895 4.340 0.001 0.000 0.281 80 L C -0.544 176.186 176.870 -0.233 0.000 1.005 80 L CA -1.054 53.719 54.840 -0.112 0.000 0.828 80 L CB 1.226 43.263 42.059 -0.038 0.000 1.227 80 L HN 0.392 nan 8.230 nan 0.000 0.415 81 I N 2.602 122.984 120.570 -0.313 0.000 2.354 81 I HA 0.554 4.724 4.170 0.001 0.000 0.292 81 I C -0.064 175.899 176.117 -0.258 0.000 0.989 81 I CA -0.310 60.738 61.300 -0.420 0.000 1.188 81 I CB 1.432 39.040 38.000 -0.654 0.000 1.342 81 I HN 0.594 nan 8.210 nan 0.000 0.457 85 R N 2.468 122.973 120.500 0.008 0.000 2.081 85 R HA -0.084 4.256 4.340 0.001 0.000 0.235 85 R C 1.755 178.055 176.300 -0.001 0.000 1.131 85 R CA 1.868 57.969 56.100 0.003 0.000 0.960 85 R CB -0.017 30.287 30.300 0.006 0.000 0.856 85 R HN 0.420 nan 8.270 nan 0.000 0.436 86 A N 0.152 122.973 122.820 0.002 0.000 1.930 86 A HA -0.066 4.254 4.320 0.001 0.000 0.217 86 A C 2.235 179.816 177.584 -0.005 0.000 1.175 86 A CA 1.305 53.342 52.037 -0.001 0.000 0.627 86 A CB -0.340 18.660 19.000 0.001 0.000 0.815 86 A HN 0.213 nan 8.150 nan 0.000 0.443 87 V N 0.922 120.834 119.914 -0.003 0.000 2.358 87 V HA -0.221 3.899 4.120 0.001 0.000 0.246 87 V C 3.005 179.091 176.094 -0.013 0.000 1.047 87 V CA 2.306 64.603 62.300 -0.006 0.000 1.035 87 V CB -0.930 30.895 31.823 0.002 0.000 0.658 87 V HN 0.803 nan 8.190 nan 0.000 0.452 88 S N -0.122 115.569 115.700 -0.015 0.000 2.399 88 S HA -0.286 4.184 4.470 0.001 0.000 0.231 88 S C 1.904 176.490 174.600 -0.023 0.000 1.022 88 S CA 1.600 59.786 58.200 -0.024 0.000 0.983 88 S CB -0.466 62.717 63.200 -0.029 0.000 0.803 88 S HN 0.687 nan 8.310 nan 0.000 0.480 89 Q N 0.309 120.098 119.800 -0.018 0.000 2.079 89 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 89 Q C 2.406 178.392 176.000 -0.024 0.000 0.974 89 Q CA 1.545 57.337 55.803 -0.018 0.000 0.840 89 Q CB -0.257 28.473 28.738 -0.013 0.000 0.898 89 Q HN 0.550 nan 8.270 nan 0.000 0.430 90 Q N 0.681 120.466 119.800 -0.024 0.000 2.167 90 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 90 Q C 1.787 177.763 176.000 -0.040 0.000 0.970 90 Q CA 0.871 56.655 55.803 -0.031 0.000 0.855 90 Q CB -0.243 28.478 28.738 -0.027 0.000 0.911 90 Q HN 0.279 nan 8.270 nan 0.000 0.438 91 L N 0.061 121.263 121.223 -0.036 0.000 2.012 91 L HA -0.134 4.206 4.340 0.001 0.000 0.210 91 L C 1.982 178.824 176.870 -0.047 0.000 1.073 91 L CA 1.725 56.539 54.840 -0.042 0.000 0.748 91 L CB -0.764 41.275 42.059 -0.034 0.000 0.891 91 L HN 0.362 nan 8.230 nan 0.000 0.431 92 I N -0.659 119.888 120.570 -0.039 0.000 2.208 92 I HA -0.363 3.807 4.170 0.001 0.000 0.245 92 I C 2.409 178.498 176.117 -0.047 0.000 1.097 92 I CA 1.496 62.774 61.300 -0.037 0.000 1.363 92 I CB -0.384 37.600 38.000 -0.026 0.000 1.051 92 I HN 0.287 nan 8.210 nan 0.000 0.413 93 K N 0.371 120.742 120.400 -0.049 0.000 2.097 93 K HA -0.124 4.197 4.320 0.001 0.000 0.205 93 K C 1.864 178.415 176.600 -0.081 0.000 1.050 93 K CA 1.217 57.470 56.287 -0.056 0.000 0.938 93 K CB -0.280 32.192 32.500 -0.048 0.000 0.718 93 K HN 0.292 nan 8.250 nan 0.000 0.442 94 N N 1.342 119.988 118.700 -0.091 0.000 2.166 94 N HA -0.103 4.638 4.740 0.001 0.000 0.186 94 N C 1.876 177.279 175.510 -0.178 0.000 1.019 94 N CA 0.951 53.922 53.050 -0.131 0.000 0.856 94 N CB -0.255 38.160 38.487 -0.119 0.000 0.993 94 N HN 0.122 nan 8.380 nan 0.000 0.426 95 L N 0.526 121.666 121.223 -0.139 0.000 2.046 95 L HA -0.126 4.214 4.340 0.001 0.000 0.208 95 L C 2.363 179.147 176.870 -0.142 0.000 1.077 95 L CA 1.200 55.953 54.840 -0.145 0.000 0.747 95 L CB -0.456 41.561 42.059 -0.071 0.000 0.896 95 L HN 0.124 nan 8.230 nan 0.000 0.432 96 A N -0.625 122.133 122.820 -0.103 0.000 1.898 96 A HA -0.186 4.135 4.320 0.001 0.000 0.216 96 A C 2.355 179.873 177.584 -0.110 0.000 1.181 96 A CA 2.203 54.191 52.037 -0.083 0.000 0.620 96 A CB -0.895 18.071 19.000 -0.057 0.000 0.819 96 A HN 0.360 nan 8.150 nan 0.000 0.442 97 T N 0.574 115.047 114.554 -0.135 0.000 2.684 97 T HA -0.121 4.229 4.350 0.001 0.000 0.267 97 T C 1.628 176.194 174.700 -0.224 0.000 1.036 97 T CA 1.651 63.659 62.100 -0.153 0.000 1.148 97 T CB -0.386 68.390 68.868 -0.154 0.000 0.863 97 T HN 0.367 nan 8.240 nan 0.000 0.436 98 L N 0.268 121.280 121.223 -0.352 0.000 2.552 98 L HA 0.142 4.482 4.340 0.001 0.000 0.227 98 L C 0.825 177.491 176.870 -0.339 0.000 1.146 98 L CA 0.458 54.945 54.840 -0.588 0.000 0.858 98 L CB -0.364 40.994 42.059 -1.169 0.000 0.969 98 L HN 0.259 nan 8.230 nan 0.000 0.451 99 K N -0.520 119.776 120.400 -0.173 0.000 3.117 99 K HA -0.186 4.135 4.320 0.001 0.000 0.269 99 K C 0.227 176.845 176.600 0.031 0.000 1.098 99 K CA 0.436 56.696 56.287 -0.044 0.000 0.785 99 K CB -1.731 30.771 32.500 0.004 0.000 1.242 99 K HN 0.339 nan 8.250 nan 0.000 0.491 100 A N 0.497 123.313 122.820 -0.006 0.000 2.506 100 A HA 0.479 4.799 4.320 0.001 0.000 0.320 100 A C 1.377 179.011 177.584 0.085 0.000 1.424 100 A CA 0.304 52.414 52.037 0.121 0.000 1.044 100 A CB 0.427 19.504 19.000 0.128 0.000 1.140 100 A HN 0.442 nan 8.150 nan 0.000 0.538 101 G N 1.826 110.683 108.800 0.095 0.000 2.623 101 G HA2 -0.113 3.848 3.960 0.001 0.000 0.214 101 G HA3 -0.113 3.848 3.960 0.001 0.000 0.214 101 G C 0.742 175.691 174.900 0.080 0.000 1.138 101 G CA 0.451 45.593 45.100 0.071 0.000 0.794 101 G HN 0.802 nan 8.290 nan 0.000 0.535 102 N N 0.921 119.684 118.700 0.105 0.000 2.652 102 N HA 0.434 5.175 4.740 0.001 0.000 0.259 102 N C -0.074 175.502 175.510 0.110 0.000 1.240 102 N CA 0.381 53.494 53.050 0.104 0.000 0.951 102 N CB 0.151 38.703 38.487 0.109 0.000 1.281 102 N HN 0.252 nan 8.380 nan 0.000 0.507 103 A N 0.543 123.420 122.820 0.094 0.000 2.606 103 A HA 0.792 5.113 4.320 0.001 0.000 0.293 103 A C -0.956 176.666 177.584 0.064 0.000 1.082 103 A CA -1.088 51.001 52.037 0.088 0.000 0.685 103 A CB 1.676 20.728 19.000 0.087 0.000 1.284 103 A HN 0.521 nan 8.150 nan 0.000 0.408 104 R N -0.177 120.355 120.500 0.054 0.000 2.698 104 R HA 0.793 5.133 4.340 0.001 0.000 0.275 104 R C -2.000 174.296 176.300 -0.006 0.000 1.001 104 R CA -0.749 55.370 56.100 0.031 0.000 0.896 104 R CB 1.794 32.125 30.300 0.051 0.000 1.218 104 R HN 0.426 nan 8.270 nan 0.000 0.462 105 V N 2.707 122.606 119.914 -0.024 0.000 2.384 105 V HA 0.396 4.516 4.120 0.001 0.000 0.287 105 V C -0.516 175.532 176.094 -0.076 0.000 1.020 105 V CA -0.761 61.503 62.300 -0.060 0.000 0.850 105 V CB 1.754 33.551 31.823 -0.043 0.000 0.987 105 V HN 0.588 nan 8.190 nan 0.000 0.436 106 V N 3.977 123.799 119.914 -0.153 0.000 2.370 106 V HA 0.367 4.487 4.120 0.001 0.000 0.283 106 V C 0.224 176.229 176.094 -0.148 0.000 1.023 106 V CA -0.758 61.449 62.300 -0.155 0.000 0.857 106 V CB 1.685 33.332 31.823 -0.293 0.000 0.985 106 V HN 0.852 nan 8.190 nan 0.000 0.443 107 N N 3.578 122.235 118.700 -0.072 0.000 2.605 107 N HA 0.268 5.009 4.740 0.001 0.000 0.258 107 N C -0.535 174.955 175.510 -0.033 0.000 1.156 107 N CA 0.484 53.504 53.050 -0.050 0.000 1.008 107 N CB 0.517 38.992 38.487 -0.020 0.000 1.354 107 N HN 0.780 nan 8.380 nan 0.000 0.509 108 S N 2.175 117.838 115.700 -0.063 0.000 2.550 108 S HA 0.347 4.817 4.470 0.001 0.000 0.270 108 S C -0.967 173.605 174.600 -0.047 0.000 1.145 108 S CA -1.080 57.106 58.200 -0.023 0.000 0.852 108 S CB 0.516 63.730 63.200 0.024 0.000 1.119 108 S HN 0.648 nan 8.310 nan 0.000 0.465 109 N N 2.201 120.901 118.700 0.001 0.000 2.444 109 N HA 0.436 5.176 4.740 0.001 0.000 0.255 109 N C 0.415 175.894 175.510 -0.052 0.000 1.255 109 N CA -0.313 52.737 53.050 -0.001 0.000 0.933 109 N CB 0.928 39.449 38.487 0.057 0.000 1.143 109 N HN 0.639 nan 8.380 nan 0.000 0.453 113 F N 3.423 123.343 119.950 -0.049 0.000 2.126 113 F HA 0.096 4.623 4.527 0.000 0.000 0.299 113 F C 1.607 177.393 175.800 -0.022 0.000 1.096 113 F CA 1.703 59.667 58.000 -0.061 0.000 1.255 113 F CB -0.237 38.657 39.000 -0.177 0.000 0.997 113 F HN 0.176 nan 8.300 nan 0.000 0.479 114 L N -0.288 120.862 121.223 -0.123 0.000 2.418 114 L HA 0.115 4.455 4.340 0.001 0.000 0.218 114 L C 1.484 178.479 176.870 0.208 0.000 1.125 114 L CA 0.434 55.181 54.840 -0.154 0.000 0.835 114 L CB -0.718 41.194 42.059 -0.245 0.000 0.953 114 L HN 0.138 nan 8.230 nan 0.000 0.454 115 A N 1.294 124.169 122.820 0.093 0.000 3.118 115 A HA 0.360 4.680 4.320 0.001 0.000 0.256 115 A C 0.117 177.741 177.584 0.067 0.000 1.667 115 A CA -0.176 51.917 52.037 0.094 0.000 1.338 115 A CB -0.602 18.433 19.000 0.058 0.000 1.127 115 A HN 0.497 nan 8.150 nan 0.000 0.634 116 Q N -0.865 118.993 119.800 0.097 0.000 2.687 116 Q HA 0.402 4.742 4.340 0.001 0.000 0.295 116 Q C -0.868 175.089 176.000 -0.071 0.000 0.920 116 Q CA -1.135 54.673 55.803 0.008 0.000 0.766 116 Q CB 0.720 29.445 28.738 -0.022 0.000 1.467 116 Q HN 0.164 nan 8.270 nan 0.000 0.415 117 K N 0.435 120.739 120.400 -0.160 0.000 2.436 117 K HA 0.278 4.598 4.320 0.001 0.000 0.282 117 K C -0.154 176.097 176.600 -0.582 0.000 1.044 117 K CA 0.672 56.782 56.287 -0.295 0.000 1.028 117 K CB 0.153 32.531 32.500 -0.203 0.000 0.919 117 K HN 0.657 nan 8.250 nan 0.000 0.474 118 G N 1.641 109.820 108.800 -1.035 0.000 2.531 118 G HA2 0.285 4.246 3.960 0.001 0.000 0.313 118 G HA3 0.285 4.246 3.960 0.001 0.000 0.313 118 G C -0.955 173.338 174.900 -1.010 0.000 1.238 118 G CA -0.429 43.443 45.100 -2.047 0.000 0.994 118 G HN 0.524 nan 8.290 nan 0.000 0.493 119 T N 0.798 114.891 114.554 -0.768 0.000 2.863 119 T HA 0.657 5.008 4.350 0.001 0.000 0.285 119 T C -2.696 171.955 174.700 -0.082 0.000 1.009 119 T CA -1.703 60.242 62.100 -0.258 0.000 0.989 119 T CB 2.056 70.855 68.868 -0.114 0.000 1.004 119 T HN 0.297 nan 8.240 nan 0.000 0.455 120 P HA 0.373 nan 4.420 nan 0.000 0.280 120 P C -1.249 175.954 177.300 -0.161 0.000 1.244 120 P CA -0.233 62.849 63.100 -0.031 0.000 0.784 120 P CB 0.454 32.128 31.700 -0.043 0.000 0.913 121 H N 0.645 119.772 119.070 0.095 0.000 2.622 121 H HA 0.331 4.888 4.556 0.001 0.000 0.363 121 H C 1.040 176.369 175.328 0.002 0.000 1.151 121 H CA -0.441 55.644 56.048 0.062 0.000 1.184 121 H CB 1.230 31.041 29.762 0.082 0.000 1.643 121 H HN 0.345 nan 8.280 nan 0.000 0.531 122 N N 0.956 119.707 118.700 0.086 0.000 2.250 122 N HA 0.080 4.820 4.740 0.001 0.000 0.181 122 N C -0.402 175.087 175.510 -0.035 0.000 1.017 122 N CA 0.865 53.922 53.050 0.012 0.000 0.866 122 N CB 0.602 39.096 38.487 0.011 0.000 0.985 122 N HN 0.378 nan 8.380 nan 0.000 0.429 123 I N 0.940 121.477 120.570 -0.055 0.000 2.499 123 I HA 0.324 4.494 4.170 0.001 0.000 0.288 123 I C -1.261 174.645 176.117 -0.352 0.000 1.048 123 I CA -0.825 60.345 61.300 -0.216 0.000 1.062 123 I CB 2.453 40.299 38.000 -0.257 0.000 1.238 123 I HN -0.275 nan 8.210 nan 0.000 0.426 124 V N 6.048 125.730 119.914 -0.386 0.000 2.588 124 V HA 0.472 4.593 4.120 0.001 0.000 0.304 124 V C -0.825 175.087 176.094 -0.302 0.000 1.042 124 V CA -0.603 61.496 62.300 -0.336 0.000 0.877 124 V CB 1.931 33.677 31.823 -0.128 0.000 0.996 124 V HN 0.351 nan 8.190 nan 0.000 0.425 125 F N 3.320 123.349 119.950 0.132 0.000 2.427 125 F HA 0.649 5.176 4.527 0.001 0.000 0.346 125 F C 0.159 176.098 175.800 0.231 0.000 1.120 125 F CA -0.999 57.157 58.000 0.259 0.000 1.033 125 F CB 1.811 40.962 39.000 0.250 0.000 1.126 125 F HN 0.144 nan 8.300 nan 0.000 0.462 126 V N 2.523 122.690 119.914 0.421 0.000 2.380 126 V HA 0.215 4.336 4.120 0.001 0.000 0.268 126 V C -0.951 175.279 176.094 0.227 0.000 1.008 126 V CA -0.537 61.975 62.300 0.353 0.000 0.823 126 V CB 1.076 33.057 31.823 0.263 0.000 1.053 126 V HN 0.673 nan 8.190 nan 0.000 0.446 127 D N 5.791 126.360 120.400 0.282 0.000 2.551 127 D HA 0.346 4.987 4.640 0.001 0.000 0.294 127 D C -2.223 173.874 176.300 -0.338 0.000 1.201 127 D CA -1.773 52.244 54.000 0.028 0.000 0.941 127 D CB 1.540 42.436 40.800 0.160 0.000 0.995 127 D HN 0.281 nan 8.370 nan 0.000 0.502 128 P HA 0.153 nan 4.420 nan 0.000 0.272 128 P C -1.819 174.993 177.300 -0.814 0.000 1.230 128 P CA -1.030 61.152 63.100 -1.529 0.000 0.788 128 P CB 0.648 31.622 31.700 -1.210 0.000 0.949 129 P HA -0.036 nan 4.420 nan 0.000 0.222 129 P C -0.073 177.046 177.300 -0.303 0.000 1.147 129 P CA 1.382 64.205 63.100 -0.463 0.000 0.790 129 P CB -0.133 31.324 31.700 -0.405 0.000 0.780 130 F N -4.127 115.709 119.950 -0.191 0.000 2.713 130 F HA 0.554 5.081 4.527 0.000 0.000 0.311 130 F C 1.168 176.884 175.800 -0.141 0.000 1.141 130 F CA -1.446 56.475 58.000 -0.130 0.000 0.939 130 F CB 0.499 39.449 39.000 -0.083 0.000 1.325 130 F HN -0.427 nan 8.300 nan 0.000 0.453 131 R N 0.722 121.301 120.500 0.131 0.000 2.048 131 R HA 0.306 4.646 4.340 0.001 0.000 0.224 131 R C 0.186 176.551 176.300 0.108 0.000 1.163 131 R CA 0.221 56.346 56.100 0.041 0.000 0.956 131 R CB 0.038 30.346 30.300 0.014 0.000 0.849 131 R HN 0.742 nan 8.270 nan 0.000 0.435 132 R N 0.209 120.794 120.500 0.142 0.000 2.484 132 R HA 0.067 4.407 4.340 0.001 0.000 0.293 132 R C 0.443 176.844 176.300 0.168 0.000 1.023 132 R CA 0.914 57.074 56.100 0.101 0.000 1.037 132 R CB 0.519 30.843 30.300 0.039 0.000 0.951 132 R HN 0.759 nan 8.270 nan 0.000 0.418 133 G N 2.070 110.940 108.800 0.117 0.000 2.225 133 G HA2 -0.278 3.682 3.960 0.001 0.000 0.254 133 G HA3 -0.278 3.682 3.960 0.001 0.000 0.254 133 G C 0.502 175.496 174.900 0.156 0.000 0.988 133 G CA 0.179 45.363 45.100 0.141 0.000 0.625 133 G HN 0.551 nan 8.290 nan 0.000 0.527 134 L N -1.534 119.765 121.223 0.126 0.000 2.678 134 L HA 0.409 4.749 4.340 0.001 0.000 0.211 134 L C 2.307 179.205 176.870 0.047 0.000 1.043 134 L CA 0.500 55.380 54.840 0.068 0.000 0.881 134 L CB -0.598 41.416 42.059 -0.076 0.000 1.361 134 L HN 0.171 nan 8.230 nan 0.000 0.484 135 L N 1.123 122.348 121.223 0.003 0.000 1.961 135 L HA -0.162 4.178 4.340 0.001 0.000 0.210 135 L C 2.394 179.259 176.870 -0.009 0.000 1.072 135 L CA 2.147 56.982 54.840 -0.008 0.000 0.749 135 L CB -0.527 41.511 42.059 -0.036 0.000 0.889 135 L HN 0.284 nan 8.230 nan 0.000 0.432 136 E N -0.837 119.346 120.200 -0.028 0.000 2.097 136 E HA -0.298 4.052 4.350 0.001 0.000 0.196 136 E C 1.912 178.483 176.600 -0.048 0.000 1.000 136 E CA 1.651 58.014 56.400 -0.063 0.000 0.804 136 E CB 0.017 29.685 29.700 -0.053 0.000 0.740 136 E HN 0.555 nan 8.360 nan 0.000 0.454 137 E N -0.200 119.998 120.200 -0.004 0.000 2.058 137 E HA -0.160 4.190 4.350 0.001 0.000 0.194 137 E C 2.137 178.753 176.600 0.027 0.000 0.997 137 E CA 1.935 58.345 56.400 0.015 0.000 0.801 137 E CB -0.538 29.187 29.700 0.043 0.000 0.746 137 E HN 0.228 nan 8.360 nan 0.000 0.450 138 T N 0.861 115.449 114.554 0.056 0.000 2.708 138 T HA -0.122 4.229 4.350 0.001 0.000 0.266 138 T C 1.981 176.717 174.700 0.060 0.000 1.037 138 T CA 1.195 63.341 62.100 0.076 0.000 1.146 138 T CB -0.354 68.617 68.868 0.173 0.000 0.865 138 T HN 0.071 nan 8.240 nan 0.000 0.435 139 I N 1.480 122.062 120.570 0.020 0.000 2.163 139 I HA -0.249 3.922 4.170 0.001 0.000 0.243 139 I C 2.320 178.378 176.117 -0.099 0.000 1.085 139 I CA 1.524 62.787 61.300 -0.062 0.000 1.347 139 I CB -0.471 37.353 38.000 -0.295 0.000 1.044 139 I HN 0.335 nan 8.210 nan 0.000 0.408 140 N N 0.413 119.051 118.700 -0.103 0.000 2.188 140 N HA -0.128 4.612 4.740 0.001 0.000 0.184 140 N C 1.914 177.444 175.510 0.033 0.000 1.018 140 N CA 0.837 53.845 53.050 -0.071 0.000 0.858 140 N CB -0.051 38.393 38.487 -0.071 0.000 0.989 140 N HN 0.249 nan 8.380 nan 0.000 0.426 141 L N 0.736 121.999 121.223 0.067 0.000 2.046 141 L HA -0.154 4.187 4.340 0.001 0.000 0.208 141 L C 2.113 179.143 176.870 0.267 0.000 1.077 141 L CA 0.895 55.817 54.840 0.137 0.000 0.747 141 L CB -0.416 41.704 42.059 0.102 0.000 0.896 141 L HN 0.214 nan 8.230 nan 0.000 0.432 142 L N -0.416 120.955 121.223 0.246 0.000 2.012 142 L HA -0.236 4.104 4.340 0.001 0.000 0.210 142 L C 2.678 179.788 176.870 0.401 0.000 1.073 142 L CA 1.306 56.370 54.840 0.372 0.000 0.748 142 L CB -0.427 41.824 42.059 0.320 0.000 0.891 142 L HN 0.253 nan 8.230 nan 0.000 0.431 143 E N 0.315 120.714 120.200 0.332 0.000 2.072 143 E HA -0.216 4.135 4.350 0.001 0.000 0.191 143 E C 1.695 178.403 176.600 0.180 0.000 0.985 143 E CA 1.552 58.129 56.400 0.296 0.000 0.801 143 E CB -0.041 29.783 29.700 0.206 0.000 0.750 143 E HN 0.352 nan 8.360 nan 0.000 0.452 144 D N -0.373 120.110 120.400 0.139 0.000 2.234 144 D HA -0.029 4.611 4.640 0.001 0.000 0.205 144 D C 0.597 176.934 176.300 0.062 0.000 0.962 144 D CA 0.620 54.670 54.000 0.082 0.000 0.855 144 D CB -0.090 40.745 40.800 0.058 0.000 0.951 144 D HN 0.138 nan 8.370 nan 0.000 0.500 145 N N -0.458 118.302 118.700 0.100 0.000 2.238 145 N HA 0.199 4.940 4.740 0.001 0.000 0.222 145 N C 0.840 176.181 175.510 -0.282 0.000 1.133 145 N CA 0.358 53.386 53.050 -0.037 0.000 0.854 145 N CB 1.199 39.734 38.487 0.081 0.000 1.041 145 N HN 0.111 nan 8.380 nan 0.000 0.510 146 G N 0.141 108.866 108.800 -0.125 0.000 2.147 146 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 146 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 146 G C 0.594 175.386 174.900 -0.180 0.000 1.005 146 G CA 0.068 45.070 45.100 -0.164 0.000 0.713 146 G HN 0.473 nan 8.290 nan 0.000 0.515 147 W N -0.123 121.228 121.300 0.085 0.000 2.800 147 W HA 0.487 5.147 4.660 0.000 0.000 0.249 147 W C 1.275 177.901 176.519 0.179 0.000 1.294 147 W CA -0.122 57.316 57.345 0.154 0.000 1.402 147 W CB 0.249 29.789 29.460 0.133 0.000 1.126 147 W HN 0.195 nan 8.180 nan 0.000 0.652 148 L N 0.416 121.800 121.223 0.268 0.000 2.322 148 L HA 0.633 4.973 4.340 0.001 0.000 0.281 148 L C 0.648 177.558 176.870 0.068 0.000 1.014 148 L CA -1.310 53.624 54.840 0.156 0.000 0.815 148 L CB 0.881 42.999 42.059 0.099 0.000 1.247 148 L HN -0.261 nan 8.230 nan 0.000 0.421 149 A N 1.415 124.257 122.820 0.037 0.000 2.429 149 A HA 0.053 4.373 4.320 0.001 0.000 0.242 149 A C 0.846 178.419 177.584 -0.018 0.000 1.088 149 A CA -0.205 51.830 52.037 -0.003 0.000 0.784 149 A CB 0.135 19.127 19.000 -0.014 0.000 1.038 149 A HN 0.861 nan 8.150 nan 0.000 0.501 150 D N 0.302 120.690 120.400 -0.020 0.000 2.190 150 D HA -0.122 4.519 4.640 0.001 0.000 0.200 150 D C 0.532 176.809 176.300 -0.038 0.000 0.992 150 D CA 2.081 56.068 54.000 -0.021 0.000 0.854 150 D CB 0.009 40.798 40.800 -0.018 0.000 0.936 150 D HN 0.737 nan 8.370 nan 0.000 0.462 151 E N -0.282 119.887 120.200 -0.052 0.000 2.989 151 E HA 0.462 4.812 4.350 0.001 0.000 0.207 151 E C -0.247 176.291 176.600 -0.103 0.000 0.989 151 E CA -0.304 56.051 56.400 -0.075 0.000 1.186 151 E CB 0.746 30.409 29.700 -0.063 0.000 1.141 151 E HN 0.095 nan 8.360 nan 0.000 0.454 152 A N 0.981 123.730 122.820 -0.119 0.000 2.507 152 A HA 0.280 4.600 4.320 0.001 0.000 0.235 152 A C -0.188 177.272 177.584 -0.206 0.000 1.070 152 A CA 0.059 52.009 52.037 -0.145 0.000 0.768 152 A CB 0.241 19.155 19.000 -0.143 0.000 1.011 152 A HN 0.428 nan 8.150 nan 0.000 0.502 153 L N 1.638 122.757 121.223 -0.173 0.000 2.313 153 L HA 0.479 4.819 4.340 0.001 0.000 0.283 153 L C -1.098 175.675 176.870 -0.162 0.000 1.013 153 L CA -0.361 54.383 54.840 -0.160 0.000 0.816 153 L CB 1.521 43.525 42.059 -0.092 0.000 1.236 153 L HN 0.565 nan 8.230 nan 0.000 0.419 154 I N 3.605 124.085 120.570 -0.151 0.000 2.382 154 I HA 0.215 4.385 4.170 0.001 0.000 0.286 154 I C -0.659 175.577 176.117 0.198 0.000 1.002 154 I CA -0.411 60.848 61.300 -0.069 0.000 1.135 154 I CB 1.186 39.005 38.000 -0.302 0.000 1.288 154 I HN 0.308 nan 8.210 nan 0.000 0.448 155 Y N 7.296 127.672 120.300 0.127 0.000 2.359 155 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 155 Y C -0.663 175.425 175.900 0.313 0.000 1.058 155 Y CA -0.514 57.745 58.100 0.265 0.000 1.244 155 Y CB 0.827 39.512 38.460 0.375 0.000 1.187 155 Y HN 0.323 nan 8.280 nan 0.000 0.510 156 V N 7.238 126.991 119.914 -0.267 0.000 2.443 156 V HA 0.268 4.388 4.120 0.001 0.000 0.293 156 V C -0.655 175.183 176.094 -0.427 0.000 1.021 156 V CA -1.068 61.120 62.300 -0.186 0.000 0.848 156 V CB 1.506 33.432 31.823 0.173 0.000 0.998 156 V HN 0.767 nan 8.190 nan 0.000 0.424 157 E N 3.788 123.739 120.200 -0.415 0.000 2.133 157 E HA 0.713 5.064 4.350 0.001 0.000 0.274 157 E C -0.559 175.911 176.600 -0.217 0.000 0.930 157 E CA -0.155 56.060 56.400 -0.308 0.000 0.770 157 E CB 1.433 31.052 29.700 -0.135 0.000 1.104 157 E HN 0.876 nan 8.360 nan 0.000 0.403 158 S N 2.059 117.621 115.700 -0.229 0.000 2.588 158 S HA 0.254 4.724 4.470 0.001 0.000 0.269 158 S C -0.676 173.825 174.600 -0.164 0.000 1.157 158 S CA -1.244 56.857 58.200 -0.165 0.000 0.824 158 S CB 0.923 64.061 63.200 -0.103 0.000 1.126 158 S HN 0.611 nan 8.310 nan 0.000 0.464 159 E N 0.720 120.855 120.200 -0.108 0.000 2.392 159 E HA 0.411 4.761 4.350 0.001 0.000 0.264 159 E C 0.527 177.090 176.600 -0.062 0.000 1.024 159 E CA -1.041 55.310 56.400 -0.081 0.000 0.903 159 E CB 0.511 30.185 29.700 -0.043 0.000 0.963 159 E HN 0.846 nan 8.360 nan 0.000 0.432 160 V N 0.145 120.028 119.914 -0.053 0.000 2.963 160 V HA 0.282 4.403 4.120 0.001 0.000 0.306 160 V C 0.044 176.127 176.094 -0.017 0.000 1.077 160 V CA -0.345 61.937 62.300 -0.030 0.000 1.124 160 V CB 1.082 32.893 31.823 -0.020 0.000 0.987 160 V HN 0.913 nan 8.190 nan 0.000 0.487 166 T N -0.281 114.231 114.554 -0.070 0.000 2.749 166 T HA 0.658 5.009 4.350 0.001 0.000 0.287 166 T C 0.092 174.649 174.700 -0.238 0.000 0.970 166 T CA -0.332 61.697 62.100 -0.118 0.000 0.980 166 T CB 0.496 69.305 68.868 -0.100 0.000 0.924 166 T HN 0.612 nan 8.240 nan 0.000 0.456 167 V N 1.969 121.702 119.914 -0.302 0.000 3.046 167 V HA 0.844 4.964 4.120 0.001 0.000 0.316 167 V C -2.761 173.025 176.094 -0.513 0.000 1.104 167 V CA -2.850 59.095 62.300 -0.591 0.000 1.006 167 V CB 0.804 32.208 31.823 -0.699 0.000 1.058 167 V HN 0.693 nan 8.190 nan 0.000 0.440 168 P HA 0.266 nan 4.420 nan 0.000 0.268 168 P C 0.842 178.032 177.300 -0.183 0.000 1.208 168 P CA 0.477 63.314 63.100 -0.437 0.000 0.777 168 P CB 0.692 32.084 31.700 -0.514 0.000 0.875 169 A N 2.811 125.591 122.820 -0.067 0.000 2.076 169 A HA -0.201 4.119 4.320 0.001 0.000 0.220 169 A C 1.464 179.099 177.584 0.085 0.000 1.160 169 A CA 1.745 53.788 52.037 0.010 0.000 0.653 169 A CB -1.029 17.975 19.000 0.007 0.000 0.801 169 A HN 0.732 nan 8.150 nan 0.000 0.455 170 N N -1.905 116.881 118.700 0.144 0.000 2.322 170 N HA 0.017 4.758 4.740 0.001 0.000 0.194 170 N C -0.784 174.942 175.510 0.362 0.000 1.126 170 N CA -0.226 52.952 53.050 0.213 0.000 0.845 170 N CB -0.210 38.387 38.487 0.182 0.000 0.976 170 N HN 0.459 nan 8.380 nan 0.000 0.475 171 W N 1.962 123.265 121.300 0.005 0.000 2.433 171 W HA 0.531 5.192 4.660 0.000 0.000 0.315 171 W C 0.073 176.669 176.519 0.128 0.000 1.087 171 W CA -1.076 56.293 57.345 0.040 0.000 1.205 171 W CB 1.124 30.532 29.460 -0.087 0.000 1.288 171 W HN -0.042 nan 8.180 nan 0.000 0.504 172 S N 2.221 118.148 115.700 0.379 0.000 2.526 172 S HA 0.608 5.078 4.470 0.001 0.000 0.293 172 S C -1.106 173.666 174.600 0.286 0.000 1.092 172 S CA -0.974 57.408 58.200 0.303 0.000 0.980 172 S CB 1.826 65.117 63.200 0.152 0.000 1.048 172 S HN 0.362 nan 8.310 nan 0.000 0.483 173 L N 3.010 124.328 121.223 0.157 0.000 2.500 173 L HA 0.289 4.629 4.340 0.001 0.000 0.272 173 L C 0.953 177.762 176.870 -0.102 0.000 1.149 173 L CA 0.744 55.480 54.840 -0.173 0.000 0.897 173 L CB -0.225 41.721 42.059 -0.190 0.000 1.178 173 L HN 1.033 nan 8.230 nan 0.000 0.473 174 H N 4.730 123.625 119.070 -0.292 0.000 2.439 174 H HA 0.400 4.957 4.556 0.000 0.000 0.299 174 H C -0.099 175.006 175.328 -0.372 0.000 1.033 174 H CA 0.661 56.553 56.048 -0.261 0.000 1.348 174 H CB 0.545 30.165 29.762 -0.237 0.000 1.449 174 H HN 0.480 nan 8.280 nan 0.000 0.544 175 R N 0.413 120.534 120.500 -0.630 0.000 2.698 175 R HA 0.355 4.695 4.340 0.001 0.000 0.275 175 R C -1.298 174.619 176.300 -0.639 0.000 1.001 175 R CA -0.683 54.902 56.100 -0.858 0.000 0.896 175 R CB 1.897 31.117 30.300 -1.799 0.000 1.218 175 R HN 0.451 nan 8.270 nan 0.000 0.462 176 E N 1.572 121.569 120.200 -0.339 0.000 2.304 176 E HA 0.313 4.663 4.350 0.001 0.000 0.277 176 E C -1.595 175.114 176.600 0.181 0.000 0.898 176 E CA -0.549 55.813 56.400 -0.064 0.000 0.764 176 E CB 2.361 32.017 29.700 -0.074 0.000 1.216 176 E HN 0.428 nan 8.360 nan 0.000 0.419 177 K N 3.653 124.280 120.400 0.378 0.000 2.376 177 K HA 0.468 4.788 4.320 0.001 0.000 0.257 177 K C -1.718 175.100 176.600 0.363 0.000 0.939 177 K CA -0.712 55.789 56.287 0.358 0.000 0.809 177 K CB 1.832 34.558 32.500 0.377 0.000 1.121 177 K HN 0.279 nan 8.250 nan 0.000 0.425 178 V N 3.056 123.109 119.914 0.232 0.000 2.384 178 V HA 0.627 4.748 4.120 0.001 0.000 0.287 178 V C -0.555 175.656 176.094 0.194 0.000 1.020 178 V CA -0.756 61.651 62.300 0.179 0.000 0.850 178 V CB 1.215 33.090 31.823 0.087 0.000 0.987 178 V HN 0.891 nan 8.190 nan 0.000 0.436 179 A N 4.030 126.998 122.820 0.247 0.000 2.311 179 A HA 0.814 5.134 4.320 0.001 0.000 0.306 179 A C 0.798 178.461 177.584 0.132 0.000 1.189 179 A CA 0.243 52.398 52.037 0.196 0.000 0.791 179 A CB 0.829 19.984 19.000 0.257 0.000 1.172 179 A HN 1.738 nan 8.150 nan 0.000 0.481 180 G N 1.645 110.494 108.800 0.081 0.000 2.634 180 G HA2 -0.331 3.629 3.960 0.001 0.000 0.318 180 G HA3 -0.331 3.629 3.960 0.001 0.000 0.318 180 G C 0.677 175.596 174.900 0.032 0.000 1.207 180 G CA 1.019 46.150 45.100 0.051 0.000 0.987 180 G HN 0.817 nan 8.290 nan 0.000 0.547 181 Q N 0.151 119.961 119.800 0.017 0.000 2.280 181 Q HA 0.500 4.841 4.340 0.001 0.000 0.201 181 Q C 0.387 176.359 176.000 -0.047 0.000 0.890 181 Q CA 0.299 56.097 55.803 -0.008 0.000 0.947 181 Q CB 0.699 29.433 28.738 -0.006 0.000 1.081 181 Q HN 0.513 nan 8.270 nan 0.000 0.502 182 V N 0.832 120.703 119.914 -0.071 0.000 2.409 182 V HA 0.736 4.857 4.120 0.001 0.000 0.291 182 V C -0.319 175.572 176.094 -0.339 0.000 1.020 182 V CA -1.243 60.912 62.300 -0.241 0.000 0.848 182 V CB 1.413 33.039 31.823 -0.327 0.000 0.990 182 V HN 0.131 nan 8.190 nan 0.000 0.430 183 A N 4.825 127.445 122.820 -0.334 0.000 2.301 183 A HA 0.796 5.117 4.320 0.001 0.000 0.298 183 A C -1.186 176.169 177.584 -0.383 0.000 1.185 183 A CA -0.264 51.632 52.037 -0.234 0.000 0.830 183 A CB 0.273 19.222 19.000 -0.086 0.000 1.112 183 A HN 0.761 nan 8.150 nan 0.000 0.508 184 Y N 1.869 122.236 120.300 0.111 0.000 2.338 184 Y HA 0.545 5.096 4.550 0.000 0.000 0.328 184 Y C 0.509 176.556 175.900 0.244 0.000 0.965 184 Y CA -0.339 57.878 58.100 0.195 0.000 1.208 184 Y CB 1.486 40.159 38.460 0.354 0.000 1.132 184 Y HN 0.669 nan 8.280 nan 0.000 0.469 185 R N 2.566 123.177 120.500 0.185 0.000 2.686 185 R HA 0.662 5.002 4.340 0.001 0.000 0.286 185 R C -1.828 174.474 176.300 0.003 0.000 0.969 185 R CA -1.303 54.789 56.100 -0.014 0.000 0.898 185 R CB 2.595 32.808 30.300 -0.146 0.000 1.183 185 R HN 0.474 nan 8.270 nan 0.000 0.456 186 L N 3.166 124.230 121.223 -0.265 0.000 2.319 186 L HA 0.428 4.769 4.340 0.001 0.000 0.281 186 L C -1.537 175.173 176.870 -0.266 0.000 1.005 186 L CA -0.482 54.278 54.840 -0.132 0.000 0.828 186 L CB 0.889 42.825 42.059 -0.206 0.000 1.227 186 L HN 0.481 nan 8.230 nan 0.000 0.415 187 Y N 2.480 122.782 120.300 0.004 0.000 2.352 187 Y HA 0.603 5.154 4.550 0.001 0.000 0.326 187 Y C 0.091 175.897 175.900 -0.157 0.000 1.166 187 Y CA -0.383 57.701 58.100 -0.026 0.000 1.182 187 Y CB 1.517 40.007 38.460 0.051 0.000 1.216 187 Y HN 0.538 nan 8.280 nan 0.000 0.474 188 Q N 3.287 123.095 119.800 0.014 0.000 2.307 188 Q HA 0.353 4.693 4.340 0.001 0.000 0.262 188 Q C -0.894 175.018 176.000 -0.146 0.000 0.961 188 Q CA -0.779 54.944 55.803 -0.133 0.000 0.882 188 Q CB 1.101 29.725 28.738 -0.190 0.000 1.264 188 Q HN 0.688 nan 8.270 nan 0.000 0.446 189 R N 2.233 122.569 120.500 -0.273 0.000 2.500 189 R HA 0.359 4.699 4.340 0.001 0.000 0.277 189 R C -0.775 175.465 176.300 -0.099 0.000 1.026 189 R CA -0.325 55.618 56.100 -0.261 0.000 1.058 189 R CB 0.793 30.848 30.300 -0.409 0.000 1.078 189 R HN 0.895 nan 8.270 nan 0.000 0.509 190 E N 2.079 122.268 120.200 -0.018 0.000 2.256 190 E HA 0.515 4.865 4.350 0.001 0.000 0.267 190 E C -1.205 175.411 176.600 0.025 0.000 0.892 190 E CA -1.182 55.217 56.400 -0.002 0.000 0.775 190 E CB 1.716 31.422 29.700 0.011 0.000 1.207 190 E HN 0.643 nan 8.360 nan 0.000 0.420 191 A N 2.479 125.308 122.820 0.014 0.000 2.520 191 A HA 0.315 4.635 4.320 0.001 0.000 0.235 191 A C 0.183 177.788 177.584 0.035 0.000 1.065 191 A CA 1.102 53.154 52.037 0.025 0.000 0.764 191 A CB 0.073 19.078 19.000 0.009 0.000 1.002 191 A HN 0.862 nan 8.150 nan 0.000 0.502 192 Q N 0.000 119.825 119.800 0.042 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 192 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 192 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481