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 1c0m_1_D DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAVQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDRIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHKERGE DATA SEQUENCE NTKTPIQKHW RPTVLTEGPP VKIRIETGEW EKGWNVLVWG RGYAAVKNRD DATA SEQUENCE TDKVIWVPSR KVKPDI 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 174.891 174.900 -0.015 0.000 0.946 54 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 55 L N 0.070 121.282 121.223 -0.018 0.000 2.535 55 L HA 0.505 4.845 4.340 -0.000 0.000 0.301 55 L C 0.715 177.562 176.870 -0.038 0.000 1.275 55 L CA 0.679 55.504 54.840 -0.026 0.000 0.843 55 L CB 0.518 42.563 42.059 -0.024 0.000 1.094 55 L HN 1.485 nan 8.230 nan 0.000 0.532 56 G N 1.353 110.120 108.800 -0.055 0.000 3.435 56 G HA2 0.006 3.965 3.960 -0.000 0.000 0.683 56 G HA3 0.006 3.965 3.960 -0.000 0.000 0.683 56 G C -2.749 172.088 174.900 -0.105 0.000 1.189 56 G CA -0.429 44.625 45.100 -0.077 0.000 1.069 56 G HN 0.771 nan 8.290 nan 0.000 0.508 57 P HA 0.454 nan 4.420 nan 0.000 0.274 57 P C 1.256 178.429 177.300 -0.212 0.000 1.237 57 P CA -0.055 62.882 63.100 -0.271 0.000 0.793 57 P CB 0.780 32.105 31.700 -0.626 0.000 0.977 58 L N -1.984 119.176 121.223 -0.104 0.000 4.232 58 L HA -0.254 4.085 4.340 -0.000 0.000 0.415 58 L C 1.470 178.223 176.870 -0.195 0.000 1.168 58 L CA 0.448 55.215 54.840 -0.122 0.000 0.966 58 L CB -1.406 40.560 42.059 -0.155 0.000 2.052 58 L HN 0.461 nan 8.230 nan 0.000 0.887 59 Q N -0.025 119.703 119.800 -0.118 0.000 2.263 59 Q HA 0.382 4.722 4.340 -0.000 0.000 0.196 59 Q C 0.832 176.763 176.000 -0.114 0.000 0.965 59 Q CA 1.096 56.832 55.803 -0.112 0.000 0.851 59 Q CB 0.821 29.520 28.738 -0.066 0.000 0.948 59 Q HN 0.603 nan 8.270 nan 0.000 0.516 60 I N 0.412 120.967 120.570 -0.024 0.000 2.499 60 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 60 I C -1.272 174.987 176.117 0.237 0.000 1.048 60 I CA -0.729 60.588 61.300 0.028 0.000 1.062 60 I CB 1.884 39.905 38.000 0.036 0.000 1.238 60 I HN 0.010 nan 8.210 nan 0.000 0.426 61 W N 4.047 125.331 121.300 -0.027 0.000 2.706 61 W HA 0.565 5.225 4.660 -0.000 0.000 0.346 61 W C -0.440 176.090 176.519 0.020 0.000 1.071 61 W CA -0.826 56.520 57.345 0.001 0.000 1.206 61 W CB 1.396 30.858 29.460 0.003 0.000 1.413 61 W HN 0.308 nan 8.180 nan 0.000 0.542 62 Q N 1.171 121.123 119.800 0.255 0.000 2.340 62 Q HA 0.617 4.956 4.340 -0.000 0.000 0.268 62 Q C -0.741 175.346 176.000 0.145 0.000 1.031 62 Q CA -0.399 55.493 55.803 0.148 0.000 0.804 62 Q CB 2.713 31.497 28.738 0.078 0.000 1.286 62 Q HN 0.235 nan 8.270 nan 0.000 0.448 63 T N 1.954 116.585 114.554 0.128 0.000 2.900 63 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 63 T C -1.215 173.468 174.700 -0.028 0.000 1.044 63 T CA -0.681 61.481 62.100 0.103 0.000 0.995 63 T CB 1.524 70.589 68.868 0.328 0.000 1.072 63 T HN 0.778 nan 8.240 nan 0.000 0.473 64 D N 0.482 120.866 120.400 -0.026 0.000 2.738 64 D HA 0.385 5.024 4.640 -0.000 0.000 0.308 64 D C -1.739 174.557 176.300 -0.007 0.000 1.311 64 D CA -0.595 53.476 54.000 0.119 0.000 0.799 64 D CB 0.382 41.247 40.800 0.107 0.000 1.332 64 D HN 0.347 nan 8.370 nan 0.000 0.441 65 F N -0.585 119.430 119.950 0.108 0.000 2.541 65 F HA 0.728 5.255 4.527 -0.000 0.000 0.331 65 F C 0.675 176.616 175.800 0.234 0.000 1.057 65 F CA -0.400 57.674 58.000 0.125 0.000 0.975 65 F CB 2.488 41.522 39.000 0.057 0.000 1.246 65 F HN 0.389 nan 8.300 nan 0.000 0.484 66 T N 2.178 117.029 114.554 0.495 0.000 3.041 66 T HA 0.455 4.805 4.350 -0.000 0.000 0.321 66 T C -1.880 172.911 174.700 0.152 0.000 1.184 66 T CA -0.562 61.735 62.100 0.327 0.000 1.050 66 T CB 0.912 69.862 68.868 0.137 0.000 1.159 66 T HN 0.525 nan 8.240 nan 0.000 0.469 67 L N 3.881 125.000 121.223 -0.173 0.000 2.331 67 L HA 0.765 5.105 4.340 -0.000 0.000 0.278 67 L C -0.291 176.384 176.870 -0.325 0.000 1.106 67 L CA 0.231 54.681 54.840 -0.650 0.000 0.824 67 L CB 0.856 42.404 42.059 -0.853 0.000 1.142 67 L HN 0.713 nan 8.230 nan 0.000 0.443 68 E N 7.143 127.155 120.200 -0.314 0.000 2.502 68 E HA 0.373 4.723 4.350 -0.000 0.000 0.261 68 E C -2.292 174.199 176.600 -0.181 0.000 0.974 68 E CA -2.033 54.259 56.400 -0.180 0.000 0.795 68 E CB 1.222 30.859 29.700 -0.105 0.000 1.385 68 E HN 0.383 nan 8.360 nan 0.000 0.400 69 P HA -0.219 nan 4.420 nan 0.000 0.216 69 P C 0.726 177.966 177.300 -0.099 0.000 1.150 69 P CA 1.023 64.040 63.100 -0.138 0.000 0.843 69 P CB 0.301 31.934 31.700 -0.112 0.000 0.787 70 R N -1.542 118.910 120.500 -0.080 0.000 2.249 70 R HA -0.029 4.310 4.340 -0.000 0.000 0.230 70 R C 1.942 178.195 176.300 -0.077 0.000 1.121 70 R CA 0.994 57.057 56.100 -0.062 0.000 0.997 70 R CB -0.591 29.686 30.300 -0.038 0.000 0.867 70 R HN 0.174 nan 8.270 nan 0.000 0.465 71 M N -0.192 119.357 119.600 -0.085 0.000 2.371 71 M HA 0.255 4.735 4.480 -0.000 0.000 0.246 71 M C -0.041 176.211 176.300 -0.080 0.000 1.103 71 M CA -0.551 54.700 55.300 -0.082 0.000 1.010 71 M CB 0.555 33.112 32.600 -0.072 0.000 1.457 71 M HN -0.005 nan 8.290 nan 0.000 0.486 72 A N 0.991 123.759 122.820 -0.087 0.000 2.555 72 A HA 0.199 4.519 4.320 -0.000 0.000 0.233 72 A C -1.546 176.004 177.584 -0.058 0.000 1.060 72 A CA -0.731 51.263 52.037 -0.072 0.000 0.759 72 A CB -0.575 18.381 19.000 -0.074 0.000 0.995 72 A HN 0.324 nan 8.150 nan 0.000 0.506 73 P HA -0.097 nan 4.420 nan 0.000 0.215 73 P C 0.346 177.647 177.300 0.002 0.000 1.157 73 P CA 0.894 63.985 63.100 -0.016 0.000 0.863 73 P CB 0.074 31.772 31.700 -0.004 0.000 0.787 74 R N 0.282 120.784 120.500 0.004 0.000 4.559 74 R HA 0.123 4.463 4.340 -0.000 0.000 0.177 74 R C 1.206 177.514 176.300 0.013 0.000 1.875 74 R CA 0.233 56.354 56.100 0.035 0.000 1.509 74 R CB -1.419 28.882 30.300 0.001 0.000 1.395 74 R HN 0.152 nan 8.270 nan 0.000 0.830 75 S N -0.072 115.614 115.700 -0.024 0.000 2.562 75 S HA 0.003 4.472 4.470 -0.000 0.000 0.221 75 S C 0.067 174.545 174.600 -0.202 0.000 0.975 75 S CA -0.090 58.020 58.200 -0.150 0.000 0.918 75 S CB 0.177 63.221 63.200 -0.260 0.000 0.772 75 S HN 0.493 nan 8.310 nan 0.000 0.531 76 W N 2.285 123.634 121.300 0.082 0.000 2.357 76 W HA 0.457 5.116 4.660 -0.000 0.000 0.317 76 W C -0.749 175.907 176.519 0.227 0.000 1.101 76 W CA -0.799 56.645 57.345 0.165 0.000 1.380 76 W CB 0.555 30.121 29.460 0.178 0.000 1.266 76 W HN 0.044 nan 8.180 nan 0.000 0.419 77 L N 4.622 126.070 121.223 0.375 0.000 2.265 77 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 77 L C 0.660 177.512 176.870 -0.030 0.000 1.058 77 L CA -0.824 54.115 54.840 0.165 0.000 0.809 77 L CB 0.565 42.654 42.059 0.050 0.000 1.179 77 L HN 0.412 nan 8.230 nan 0.000 0.429 78 A N 4.693 127.337 122.820 -0.294 0.000 2.320 78 A HA 0.632 4.952 4.320 -0.000 0.000 0.287 78 A C -0.300 176.772 177.584 -0.852 0.000 1.181 78 A CA -0.340 51.013 52.037 -1.139 0.000 0.831 78 A CB 0.641 18.823 19.000 -1.363 0.000 1.102 78 A HN 0.462 nan 8.150 nan 0.000 0.513 79 V N 2.189 121.707 119.914 -0.660 0.000 2.588 79 V HA 0.722 4.842 4.120 -0.000 0.000 0.304 79 V C 0.186 176.227 176.094 -0.088 0.000 1.042 79 V CA -0.328 61.827 62.300 -0.242 0.000 0.877 79 V CB 1.840 33.593 31.823 -0.117 0.000 0.996 79 V HN 1.006 nan 8.190 nan 0.000 0.425 80 T N 3.718 118.307 114.554 0.058 0.000 2.893 80 T HA 0.794 5.143 4.350 -0.000 0.000 0.293 80 T C -1.438 173.156 174.700 -0.177 0.000 1.027 80 T CA -0.349 61.763 62.100 0.019 0.000 0.988 80 T CB 1.691 70.632 68.868 0.122 0.000 1.043 80 T HN 0.461 nan 8.240 nan 0.000 0.461 81 V N 4.177 123.977 119.914 -0.191 0.000 2.686 81 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 81 V C -0.436 175.521 176.094 -0.227 0.000 1.065 81 V CA -1.111 61.061 62.300 -0.213 0.000 0.894 81 V CB 1.967 33.738 31.823 -0.088 0.000 1.004 81 V HN 0.965 nan 8.190 nan 0.000 0.424 82 D N 2.993 123.240 120.400 -0.255 0.000 2.336 82 D HA 0.056 4.695 4.640 -0.000 0.000 0.249 82 D C 1.451 177.788 176.300 0.062 0.000 1.213 82 D CA 0.373 54.370 54.000 -0.005 0.000 0.870 82 D CB 1.924 42.794 40.800 0.116 0.000 1.076 82 D HN 0.844 nan 8.370 nan 0.000 0.483 83 T N 1.349 115.974 114.554 0.118 0.000 2.996 83 T HA -0.099 4.250 4.350 -0.000 0.000 0.271 83 T C 1.414 176.136 174.700 0.037 0.000 1.126 83 T CA 1.047 63.186 62.100 0.065 0.000 1.103 83 T CB 0.165 69.076 68.868 0.072 0.000 0.870 83 T HN 0.334 nan 8.240 nan 0.000 0.528 84 A N 1.635 124.478 122.820 0.038 0.000 1.944 84 A HA 0.299 4.618 4.320 -0.000 0.000 0.207 84 A C 2.540 180.118 177.584 -0.011 0.000 1.265 84 A CA 0.865 52.903 52.037 0.001 0.000 0.712 84 A CB -0.394 18.592 19.000 -0.023 0.000 0.915 84 A HN 0.627 nan 8.150 nan 0.000 0.470 85 S N -2.216 113.484 115.700 -0.000 0.000 2.486 85 S HA 0.153 4.622 4.470 -0.000 0.000 0.220 85 S C 0.897 175.496 174.600 -0.001 0.000 1.011 85 S CA 1.077 59.278 58.200 0.002 0.000 0.921 85 S CB 0.010 63.243 63.200 0.055 0.000 0.785 85 S HN 0.824 nan 8.310 nan 0.000 0.517 86 S N 0.081 115.778 115.700 -0.006 0.000 3.018 86 S HA -0.129 4.340 4.470 -0.000 0.000 0.274 86 S C 0.429 174.990 174.600 -0.065 0.000 1.300 86 S CA 0.451 58.632 58.200 -0.032 0.000 1.179 86 S CB -2.198 60.986 63.200 -0.027 0.000 1.427 86 S HN 1.313 nan 8.310 nan 0.000 0.668 87 A N 0.616 123.388 122.820 -0.082 0.000 2.462 87 A HA 0.574 4.894 4.320 -0.000 0.000 0.243 87 A C 0.123 177.589 177.584 -0.197 0.000 1.076 87 A CA 0.354 52.298 52.037 -0.155 0.000 0.773 87 A CB -0.081 18.760 19.000 -0.265 0.000 1.010 87 A HN 1.137 nan 8.150 nan 0.000 0.493 88 I N 0.085 120.557 120.570 -0.164 0.000 2.608 88 I HA 0.753 4.922 4.170 -0.000 0.000 0.295 88 I C -0.873 175.163 176.117 -0.136 0.000 1.049 88 I CA -0.723 60.481 61.300 -0.160 0.000 1.063 88 I CB 2.171 40.116 38.000 -0.093 0.000 1.248 88 I HN 0.271 nan 8.210 nan 0.000 0.424 89 V N 6.120 125.947 119.914 -0.144 0.000 2.604 89 V HA 0.744 4.864 4.120 -0.000 0.000 0.305 89 V C -0.614 175.516 176.094 0.060 0.000 1.043 89 V CA -0.740 61.509 62.300 -0.085 0.000 0.888 89 V CB 1.729 33.436 31.823 -0.193 0.000 0.995 89 V HN 0.763 nan 8.190 nan 0.000 0.429 90 V N 4.519 124.480 119.914 0.078 0.000 2.789 90 V HA 0.931 5.051 4.120 -0.000 0.000 0.311 90 V C -0.381 175.782 176.094 0.115 0.000 1.073 90 V CA 0.083 62.456 62.300 0.121 0.000 0.921 90 V CB 2.691 34.533 31.823 0.031 0.000 1.009 90 V HN 1.108 nan 8.190 nan 0.000 0.426 91 T N 3.241 117.882 114.554 0.145 0.000 2.909 91 T HA 0.651 5.001 4.350 -0.000 0.000 0.299 91 T C -0.897 173.691 174.700 -0.188 0.000 1.073 91 T CA -0.827 61.288 62.100 0.024 0.000 0.999 91 T CB 1.798 70.770 68.868 0.172 0.000 1.098 91 T HN 0.981 nan 8.240 nan 0.000 0.477 92 Q N 1.592 121.186 119.800 -0.342 0.000 2.235 92 Q HA 0.638 4.978 4.340 -0.000 0.000 0.256 92 Q C -1.040 174.609 176.000 -0.584 0.000 0.951 92 Q CA -1.022 54.606 55.803 -0.291 0.000 0.890 92 Q CB 1.461 30.128 28.738 -0.119 0.000 1.279 92 Q HN 0.779 nan 8.270 nan 0.000 0.444 93 H N 0.671 119.838 119.070 0.161 0.000 2.961 93 H HA 0.230 4.786 4.556 -0.000 0.000 0.371 93 H C 0.451 175.895 175.328 0.194 0.000 1.190 93 H CA -0.465 55.687 56.048 0.173 0.000 1.138 93 H CB 2.175 32.063 29.762 0.209 0.000 1.816 93 H HN 0.935 nan 8.280 nan 0.000 0.551 94 G N 0.891 109.842 108.800 0.251 0.000 2.402 94 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.216 94 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.216 94 G C 0.483 175.530 174.900 0.245 0.000 1.162 94 G CA 0.443 45.661 45.100 0.197 0.000 0.777 94 G HN 0.370 nan 8.290 nan 0.000 0.539 95 R N -1.280 119.300 120.500 0.135 0.000 2.725 95 R HA 0.454 4.794 4.340 -0.000 0.000 0.277 95 R C -1.468 174.644 176.300 -0.313 0.000 0.987 95 R CA -0.820 55.239 56.100 -0.068 0.000 0.901 95 R CB 2.740 32.977 30.300 -0.105 0.000 1.207 95 R HN -0.042 nan 8.270 nan 0.000 0.463 96 V N 2.909 122.379 119.914 -0.741 0.000 2.397 96 V HA 0.174 4.293 4.120 -0.000 0.000 0.262 96 V C 0.590 176.195 176.094 -0.815 0.000 1.047 96 V CA 0.271 61.895 62.300 -1.127 0.000 1.003 96 V CB 0.214 31.062 31.823 -1.626 0.000 1.037 96 V HN 0.982 nan 8.190 nan 0.000 0.480 97 T N 1.015 115.158 114.554 -0.684 0.000 2.669 97 T HA 0.372 4.721 4.350 -0.000 0.000 0.283 97 T C 0.901 175.293 174.700 -0.513 0.000 1.019 97 T CA 0.002 61.802 62.100 -0.500 0.000 1.039 97 T CB 1.708 70.376 68.868 -0.333 0.000 1.374 97 T HN 0.208 nan 8.240 nan 0.000 0.523 98 S N -0.339 115.124 115.700 -0.395 0.000 2.371 98 S HA -0.006 4.464 4.470 -0.000 0.000 0.221 98 S C 2.093 176.439 174.600 -0.423 0.000 1.036 98 S CA 0.816 58.791 58.200 -0.375 0.000 0.965 98 S CB -0.455 62.604 63.200 -0.236 0.000 0.845 98 S HN 0.548 nan 8.310 nan 0.000 0.475 99 V N 2.179 121.858 119.914 -0.392 0.000 2.490 99 V HA -0.179 3.940 4.120 -0.000 0.000 0.250 99 V C 2.363 177.972 176.094 -0.808 0.000 1.061 99 V CA 1.760 63.730 62.300 -0.549 0.000 1.064 99 V CB -0.870 30.721 31.823 -0.387 0.000 0.670 99 V HN 0.477 nan 8.190 nan 0.000 0.461 100 A N 0.085 122.576 122.820 -0.549 0.000 1.877 100 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 100 A C 2.377 179.626 177.584 -0.557 0.000 1.186 100 A CA 2.508 54.231 52.037 -0.524 0.000 0.620 100 A CB -0.955 17.737 19.000 -0.514 0.000 0.822 100 A HN 0.921 nan 8.150 nan 0.000 0.443 101 V N -2.220 117.368 119.914 -0.543 0.000 2.515 101 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 101 V C 2.093 177.682 176.094 -0.841 0.000 1.058 101 V CA 2.242 64.094 62.300 -0.747 0.000 1.064 101 V CB -1.240 30.024 31.823 -0.932 0.000 0.675 101 V HN 0.610 nan 8.190 nan 0.000 0.461 102 Q N -0.616 118.722 119.800 -0.770 0.000 2.079 102 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 102 Q C 2.374 178.164 176.000 -0.351 0.000 0.974 102 Q CA 1.890 57.102 55.803 -0.985 0.000 0.840 102 Q CB -0.311 27.788 28.738 -1.065 0.000 0.898 102 Q HN 0.745 nan 8.270 nan 0.000 0.430 103 H N -0.772 118.208 119.070 -0.149 0.000 2.321 103 H HA -0.132 4.423 4.556 -0.000 0.000 0.300 103 H C 1.984 177.375 175.328 0.106 0.000 1.087 103 H CA 1.791 57.881 56.048 0.070 0.000 1.319 103 H CB -0.592 29.248 29.762 0.129 0.000 1.379 103 H HN 0.404 nan 8.280 nan 0.000 0.501 104 H N -0.035 119.071 119.070 0.060 0.000 2.290 104 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 104 H C 1.864 177.245 175.328 0.088 0.000 1.087 104 H CA 1.969 58.023 56.048 0.011 0.000 1.291 104 H CB -0.275 29.349 29.762 -0.230 0.000 1.369 104 H HN 0.219 nan 8.280 nan 0.000 0.492 105 W N 0.697 121.967 121.300 -0.050 0.000 2.363 105 W HA -0.008 4.652 4.660 -0.000 0.000 0.296 105 W C 2.805 179.392 176.519 0.114 0.000 1.212 105 W CA 1.367 58.723 57.345 0.018 0.000 1.260 105 W CB -1.218 28.285 29.460 0.072 0.000 1.131 105 W HN 0.439 nan 8.180 nan 0.000 0.530 106 A N 0.220 123.321 122.820 0.469 0.000 1.883 106 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 106 A C 2.054 179.776 177.584 0.230 0.000 1.186 106 A CA 2.788 55.089 52.037 0.439 0.000 0.624 106 A CB -1.181 18.165 19.000 0.577 0.000 0.822 106 A HN 0.225 nan 8.150 nan 0.000 0.444 107 T N 0.245 114.897 114.554 0.164 0.000 2.643 107 T HA -0.014 4.336 4.350 -0.000 0.000 0.264 107 T C 2.272 176.994 174.700 0.036 0.000 1.045 107 T CA 1.765 63.914 62.100 0.082 0.000 1.155 107 T CB -0.595 68.295 68.868 0.037 0.000 0.863 107 T HN 0.625 nan 8.240 nan 0.000 0.420 108 A N 0.985 123.771 122.820 -0.056 0.000 1.986 108 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 108 A C 2.292 179.974 177.584 0.164 0.000 1.171 108 A CA 1.352 53.345 52.037 -0.074 0.000 0.640 108 A CB -0.882 17.982 19.000 -0.226 0.000 0.811 108 A HN 0.555 nan 8.150 nan 0.000 0.451 109 I N -0.577 120.125 120.570 0.221 0.000 2.202 109 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 109 I C 2.940 179.149 176.117 0.153 0.000 1.091 109 I CA 0.984 62.384 61.300 0.167 0.000 1.368 109 I CB -0.385 37.505 38.000 -0.184 0.000 1.058 109 I HN 0.360 nan 8.210 nan 0.000 0.410 110 A N 0.240 123.141 122.820 0.134 0.000 2.024 110 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 110 A C 2.335 180.017 177.584 0.163 0.000 1.164 110 A CA 1.666 53.791 52.037 0.148 0.000 0.643 110 A CB -0.632 18.447 19.000 0.133 0.000 0.806 110 A HN 0.290 nan 8.150 nan 0.000 0.451 111 V N -1.448 118.560 119.914 0.157 0.000 2.374 111 V HA -0.030 4.090 4.120 -0.000 0.000 0.241 111 V C 2.071 178.348 176.094 0.306 0.000 1.034 111 V CA 1.376 63.781 62.300 0.176 0.000 1.037 111 V CB -0.397 31.475 31.823 0.081 0.000 0.682 111 V HN 0.424 nan 8.190 nan 0.000 0.463 112 L N -0.414 120.945 121.223 0.225 0.000 2.556 112 L HA 0.582 4.921 4.340 -0.000 0.000 0.226 112 L C 0.951 178.045 176.870 0.372 0.000 1.089 112 L CA 1.215 56.156 54.840 0.168 0.000 0.864 112 L CB -0.236 41.791 42.059 -0.053 0.000 1.067 112 L HN 0.521 nan 8.230 nan 0.000 0.477 113 G N -0.226 108.795 108.800 0.367 0.000 2.462 113 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.685 113 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.685 113 G C -0.709 174.246 174.900 0.092 0.000 1.295 113 G CA -0.796 44.455 45.100 0.252 0.000 0.941 113 G HN 0.094 nan 8.290 nan 0.000 0.554 114 R N 1.352 121.829 120.500 -0.038 0.000 2.267 114 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 114 R C -1.863 174.214 176.300 -0.372 0.000 1.067 114 R CA -1.193 54.770 56.100 -0.229 0.000 0.936 114 R CB 0.803 31.051 30.300 -0.086 0.000 1.006 114 R HN 0.469 nan 8.270 nan 0.000 0.452 115 P HA 0.173 nan 4.420 nan 0.000 0.282 115 P C -0.618 176.369 177.300 -0.521 0.000 1.259 115 P CA -0.570 62.004 63.100 -0.876 0.000 0.826 115 P CB 1.370 31.945 31.700 -1.876 0.000 1.064 116 K N 0.331 120.499 120.400 -0.387 0.000 2.067 116 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 116 K C 0.947 177.411 176.600 -0.228 0.000 1.048 116 K CA 0.978 57.120 56.287 -0.240 0.000 0.954 116 K CB -0.383 32.017 32.500 -0.166 0.000 0.737 116 K HN 0.645 nan 8.250 nan 0.000 0.444 117 A N 0.661 123.330 122.820 -0.251 0.000 2.515 117 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 117 A C -1.090 176.388 177.584 -0.176 0.000 1.059 117 A CA -0.682 51.249 52.037 -0.176 0.000 0.698 117 A CB 1.359 20.304 19.000 -0.091 0.000 1.289 117 A HN 0.084 nan 8.150 nan 0.000 0.404 118 I N 1.151 121.652 120.570 -0.114 0.000 2.545 118 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 118 I C -0.401 175.779 176.117 0.105 0.000 1.040 118 I CA -0.612 60.673 61.300 -0.024 0.000 1.068 118 I CB 2.435 40.309 38.000 -0.210 0.000 1.251 118 I HN 0.587 nan 8.210 nan 0.000 0.424 119 K N 4.060 124.535 120.400 0.124 0.000 2.221 119 K HA 0.730 5.050 4.320 -0.000 0.000 0.258 119 K C -0.583 176.043 176.600 0.043 0.000 0.944 119 K CA -0.651 55.695 56.287 0.098 0.000 0.823 119 K CB 2.375 34.910 32.500 0.058 0.000 1.113 119 K HN 0.783 nan 8.250 nan 0.000 0.431 120 T N -1.758 112.789 114.554 -0.012 0.000 2.754 120 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 120 T C -0.693 173.928 174.700 -0.131 0.000 1.205 120 T CA -1.035 60.897 62.100 -0.280 0.000 1.009 120 T CB 1.160 69.436 68.868 -0.988 0.000 1.368 120 T HN 0.573 nan 8.240 nan 0.000 0.509 121 D N 0.076 120.407 120.400 -0.114 0.000 2.469 121 D HA 0.260 4.900 4.640 -0.000 0.000 0.278 121 D C 0.281 176.680 176.300 0.164 0.000 1.231 121 D CA -0.680 53.356 54.000 0.059 0.000 1.075 121 D CB -0.063 40.803 40.800 0.110 0.000 1.121 121 D HN 0.663 nan 8.370 nan 0.000 0.571 122 N N -1.829 116.966 118.700 0.158 0.000 2.451 122 N HA 0.275 5.015 4.740 -0.000 0.000 0.264 122 N C 0.351 175.966 175.510 0.174 0.000 1.167 122 N CA -0.670 52.483 53.050 0.172 0.000 0.898 122 N CB 0.549 39.091 38.487 0.092 0.000 1.176 122 N HN 0.496 nan 8.380 nan 0.000 0.507 123 G N -0.787 108.167 108.800 0.257 0.000 2.527 123 G HA2 0.164 4.124 3.960 -0.000 0.000 0.248 123 G HA3 0.164 4.124 3.960 -0.000 0.000 0.248 123 G C 0.715 175.620 174.900 0.010 0.000 1.231 123 G CA -0.625 44.529 45.100 0.089 0.000 0.838 123 G HN 0.211 nan 8.290 nan 0.000 0.570 124 S N 0.079 115.723 115.700 -0.094 0.000 2.392 124 S HA -0.291 4.179 4.470 -0.000 0.000 0.232 124 S C 2.580 177.069 174.600 -0.185 0.000 1.041 124 S CA 1.848 59.981 58.200 -0.112 0.000 1.026 124 S CB -0.624 62.493 63.200 -0.139 0.000 0.845 124 S HN 0.931 nan 8.310 nan 0.000 0.465 125 C N 0.121 119.185 119.300 -0.394 0.000 2.419 125 C HA 0.084 4.543 4.460 -0.000 0.000 0.283 125 C C 1.939 176.621 174.990 -0.513 0.000 1.373 125 C CA -0.084 58.593 59.018 -0.568 0.000 1.781 125 C CB -1.869 25.321 27.740 -0.916 0.000 1.886 125 C HN 0.420 nan 8.230 nan 0.000 0.520 126 F N 2.061 122.022 119.950 0.018 0.000 2.656 126 F HA 0.155 4.682 4.527 -0.000 0.000 0.291 126 F C 2.465 178.417 175.800 0.254 0.000 1.122 126 F CA 1.228 59.319 58.000 0.151 0.000 1.427 126 F CB -0.688 38.461 39.000 0.248 0.000 1.125 126 F HN 0.325 nan 8.300 nan 0.000 0.583 127 T N -2.657 112.077 114.554 0.300 0.000 3.134 127 T HA 0.185 4.535 4.350 -0.000 0.000 0.260 127 T C 0.810 175.592 174.700 0.136 0.000 1.027 127 T CA 0.085 62.326 62.100 0.235 0.000 0.913 127 T CB -0.745 68.223 68.868 0.168 0.000 1.046 127 T HN 0.087 nan 8.240 nan 0.000 0.553 128 S N 0.838 116.592 115.700 0.091 0.000 2.617 128 S HA 0.303 4.773 4.470 -0.000 0.000 0.259 128 S C 1.255 175.905 174.600 0.083 0.000 1.301 128 S CA -0.700 57.528 58.200 0.047 0.000 0.984 128 S CB 1.521 64.714 63.200 -0.012 0.000 0.954 128 S HN 0.361 nan 8.310 nan 0.000 0.572 129 K N 0.321 120.759 120.400 0.062 0.000 2.062 129 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 129 K C 2.315 178.978 176.600 0.106 0.000 1.051 129 K CA 1.421 57.755 56.287 0.079 0.000 0.941 129 K CB -0.577 31.957 32.500 0.056 0.000 0.719 129 K HN 0.783 nan 8.250 nan 0.000 0.440 130 S N -0.167 115.589 115.700 0.092 0.000 2.368 130 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 130 S C 1.974 176.702 174.600 0.213 0.000 1.029 130 S CA 1.651 59.930 58.200 0.132 0.000 0.988 130 S CB -0.747 62.504 63.200 0.084 0.000 0.838 130 S HN 0.275 nan 8.310 nan 0.000 0.462 131 T N 2.593 117.249 114.554 0.170 0.000 2.708 131 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 131 T C 2.075 176.989 174.700 0.356 0.000 1.037 131 T CA 1.324 63.576 62.100 0.254 0.000 1.146 131 T CB -0.256 68.720 68.868 0.180 0.000 0.865 131 T HN 0.304 nan 8.240 nan 0.000 0.435 132 R N 1.392 122.058 120.500 0.276 0.000 2.083 132 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 132 R C 2.344 178.786 176.300 0.238 0.000 1.137 132 R CA 1.396 57.654 56.100 0.263 0.000 0.951 132 R CB -0.661 29.761 30.300 0.203 0.000 0.851 132 R HN 0.613 nan 8.270 nan 0.000 0.434 133 E N -0.815 119.514 120.200 0.216 0.000 2.106 133 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 133 E C 1.785 178.516 176.600 0.218 0.000 0.984 133 E CA 0.815 57.318 56.400 0.172 0.000 0.806 133 E CB -0.244 29.539 29.700 0.138 0.000 0.750 133 E HN 0.337 nan 8.360 nan 0.000 0.458 134 W N 1.617 123.000 121.300 0.138 0.000 2.333 134 W HA -0.212 4.448 4.660 -0.000 0.000 0.316 134 W C 1.864 178.527 176.519 0.239 0.000 1.215 134 W CA 1.575 59.041 57.345 0.201 0.000 1.278 134 W CB -0.298 29.320 29.460 0.263 0.000 1.154 134 W HN -0.038 nan 8.180 nan 0.000 0.486 135 L N 0.181 121.716 121.223 0.519 0.000 2.046 135 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 135 L C 2.709 179.647 176.870 0.113 0.000 1.077 135 L CA 1.349 56.361 54.840 0.287 0.000 0.747 135 L CB -1.478 40.698 42.059 0.195 0.000 0.896 135 L HN 0.105 nan 8.230 nan 0.000 0.432 136 A N 0.281 123.164 122.820 0.105 0.000 1.883 136 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 136 A C 2.408 179.976 177.584 -0.027 0.000 1.186 136 A CA 1.719 53.781 52.037 0.041 0.000 0.624 136 A CB -0.535 18.494 19.000 0.049 0.000 0.822 136 A HN 0.336 nan 8.150 nan 0.000 0.444 137 R N -2.198 118.252 120.500 -0.083 0.000 2.096 137 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 137 R C 1.860 177.981 176.300 -0.299 0.000 1.127 137 R CA 1.592 57.561 56.100 -0.219 0.000 0.968 137 R CB -0.343 29.764 30.300 -0.321 0.000 0.861 137 R HN 0.769 nan 8.270 nan 0.000 0.440 138 W N 0.222 121.322 121.300 -0.334 0.000 2.937 138 W HA 0.092 4.752 4.660 -0.000 0.000 0.245 138 W C 0.939 177.327 176.519 -0.219 0.000 1.306 138 W CA 0.661 57.803 57.345 -0.338 0.000 1.470 138 W CB 0.325 29.483 29.460 -0.502 0.000 1.132 138 W HN 0.313 nan 8.180 nan 0.000 0.675 139 G N 1.549 110.367 108.800 0.030 0.000 2.246 139 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 139 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 139 G C -0.324 174.565 174.900 -0.019 0.000 1.055 139 G CA -0.185 44.915 45.100 -0.000 0.000 0.851 139 G HN 0.229 nan 8.290 nan 0.000 0.500 140 I N 0.646 121.200 120.570 -0.027 0.000 2.378 140 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 140 I C 0.853 176.931 176.117 -0.064 0.000 0.992 140 I CA -0.818 60.420 61.300 -0.103 0.000 1.154 140 I CB 1.876 39.751 38.000 -0.209 0.000 1.315 140 I HN 0.303 nan 8.210 nan 0.000 0.448 141 A N 4.985 127.763 122.820 -0.070 0.000 2.488 141 A HA 0.226 4.545 4.320 -0.000 0.000 0.249 141 A C -0.616 176.983 177.584 0.026 0.000 1.083 141 A CA 0.299 52.324 52.037 -0.020 0.000 0.768 141 A CB -0.225 18.751 19.000 -0.040 0.000 1.017 141 A HN 0.738 nan 8.150 nan 0.000 0.496 142 H N 1.445 120.486 119.070 -0.048 0.000 2.589 142 H HA 0.621 5.176 4.556 -0.000 0.000 0.335 142 H C -0.683 174.645 175.328 0.000 0.000 1.019 142 H CA -0.184 55.846 56.048 -0.029 0.000 1.213 142 H CB 1.107 30.879 29.762 0.017 0.000 1.472 142 H HN 0.490 nan 8.280 nan 0.000 0.508 143 T N 4.480 118.972 114.554 -0.104 0.000 2.885 143 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 143 T C -0.225 174.333 174.700 -0.236 0.000 1.019 143 T CA -0.563 61.414 62.100 -0.205 0.000 1.010 143 T CB 1.336 70.168 68.868 -0.059 0.000 1.022 143 T HN 0.777 nan 8.240 nan 0.000 0.466 144 T N -0.846 113.581 114.554 -0.211 0.000 2.888 144 T HA 0.940 5.290 4.350 -0.000 0.000 0.288 144 T C -0.126 174.553 174.700 -0.036 0.000 1.063 144 T CA -0.755 61.292 62.100 -0.088 0.000 1.010 144 T CB 2.076 70.902 68.868 -0.069 0.000 1.214 144 T HN 0.955 nan 8.240 nan 0.000 0.533 145 G N 0.045 108.845 108.800 0.001 0.000 2.495 145 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 145 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 145 G C -0.915 174.000 174.900 0.025 0.000 1.397 145 G CA -0.829 44.275 45.100 0.007 0.000 0.790 145 G HN 1.236 nan 8.290 nan 0.000 0.486 146 I N -0.155 120.429 120.570 0.023 0.000 2.556 146 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 146 I C -1.991 174.148 176.117 0.036 0.000 1.114 146 I CA -1.813 59.505 61.300 0.031 0.000 1.418 146 I CB 0.905 38.919 38.000 0.024 0.000 1.394 146 I HN 0.156 nan 8.210 nan 0.000 0.552 147 P HA -0.045 nan 4.420 nan 0.000 0.260 147 P C 0.873 178.201 177.300 0.046 0.000 1.172 147 P CA 1.249 64.383 63.100 0.056 0.000 0.760 147 P CB 0.748 32.489 31.700 0.067 0.000 0.773 148 G N 3.389 112.215 108.800 0.044 0.000 2.254 148 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 148 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 148 G C 0.185 175.102 174.900 0.028 0.000 1.003 148 G CA 0.048 45.170 45.100 0.037 0.000 0.622 148 G HN 0.839 nan 8.290 nan 0.000 0.507 149 N N 1.192 119.907 118.700 0.025 0.000 2.315 149 N HA 0.350 5.090 4.740 -0.000 0.000 0.270 149 N C 1.153 176.674 175.510 0.017 0.000 1.329 149 N CA 1.059 54.121 53.050 0.019 0.000 0.860 149 N CB 0.869 39.365 38.487 0.016 0.000 1.095 149 N HN 0.145 nan 8.380 nan 0.000 0.487 150 S N 2.017 117.726 115.700 0.015 0.000 2.374 150 S HA -0.313 4.157 4.470 -0.000 0.000 0.227 150 S C 1.565 176.173 174.600 0.013 0.000 1.037 150 S CA 1.227 59.436 58.200 0.014 0.000 1.024 150 S CB -0.476 62.731 63.200 0.012 0.000 0.861 150 S HN 0.812 nan 8.310 nan 0.000 0.456 151 Q N 0.167 119.974 119.800 0.011 0.000 2.142 151 Q HA -0.201 4.139 4.340 -0.000 0.000 0.213 151 Q C 1.172 177.179 176.000 0.011 0.000 1.004 151 Q CA 1.650 57.459 55.803 0.009 0.000 0.883 151 Q CB -0.224 28.518 28.738 0.006 0.000 0.939 151 Q HN 0.581 nan 8.270 nan 0.000 0.413 152 G N -2.159 106.649 108.800 0.014 0.000 5.253 152 G HA2 0.125 4.085 3.960 -0.000 0.000 0.238 152 G HA3 0.125 4.085 3.960 -0.000 0.000 0.238 152 G C 0.007 174.921 174.900 0.022 0.000 0.867 152 G CA -0.297 44.815 45.100 0.019 0.000 0.717 152 G HN 0.065 nan 8.290 nan 0.000 0.405 153 Q N -0.688 119.125 119.800 0.021 0.000 1.977 153 Q HA 0.263 4.603 4.340 -0.000 0.000 0.214 153 Q C 2.085 178.100 176.000 0.024 0.000 0.740 153 Q CA 0.536 56.353 55.803 0.023 0.000 0.893 153 Q CB 0.870 29.623 28.738 0.025 0.000 1.203 153 Q HN 0.363 nan 8.270 nan 0.000 0.436 154 A N 1.070 123.902 122.820 0.021 0.000 1.883 154 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 154 A C 2.079 179.673 177.584 0.016 0.000 1.186 154 A CA 1.614 53.662 52.037 0.018 0.000 0.624 154 A CB -0.413 18.596 19.000 0.015 0.000 0.822 154 A HN 0.313 nan 8.150 nan 0.000 0.444 155 M N -1.071 118.538 119.600 0.016 0.000 2.117 155 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 155 M C 2.107 178.412 176.300 0.008 0.000 1.065 155 M CA 1.695 57.002 55.300 0.011 0.000 1.114 155 M CB -0.110 32.498 32.600 0.013 0.000 1.361 155 M HN 0.288 nan 8.290 nan 0.000 0.408 156 V N -0.127 119.795 119.914 0.013 0.000 2.667 156 V HA -0.230 3.889 4.120 -0.000 0.000 0.252 156 V C 1.779 177.880 176.094 0.012 0.000 1.065 156 V CA 2.063 64.368 62.300 0.008 0.000 1.083 156 V CB -0.299 31.532 31.823 0.015 0.000 0.692 156 V HN 0.519 nan 8.190 nan 0.000 0.468 157 E N 0.018 120.231 120.200 0.021 0.000 2.047 157 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 157 E C 2.441 179.052 176.600 0.018 0.000 0.987 157 E CA 1.440 57.856 56.400 0.027 0.000 0.799 157 E CB -0.162 29.555 29.700 0.029 0.000 0.752 157 E HN 0.501 nan 8.360 nan 0.000 0.449 158 R N -0.223 120.284 120.500 0.012 0.000 2.105 158 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 158 R C 2.311 178.612 176.300 0.001 0.000 1.135 158 R CA 1.038 57.142 56.100 0.006 0.000 0.967 158 R CB -0.331 29.971 30.300 0.003 0.000 0.861 158 R HN 0.181 nan 8.270 nan 0.000 0.442 159 A N 1.507 124.326 122.820 -0.003 0.000 1.933 159 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 159 A C 1.705 179.286 177.584 -0.006 0.000 1.175 159 A CA 1.612 53.642 52.037 -0.011 0.000 0.628 159 A CB -0.671 18.317 19.000 -0.021 0.000 0.814 159 A HN 0.445 nan 8.150 nan 0.000 0.444 160 N N -0.450 118.251 118.700 0.002 0.000 2.036 160 N HA -0.222 4.517 4.740 -0.000 0.000 0.195 160 N C 1.975 177.489 175.510 0.005 0.000 1.037 160 N CA 1.615 54.670 53.050 0.009 0.000 0.855 160 N CB -0.262 38.241 38.487 0.027 0.000 1.033 160 N HN 0.475 nan 8.380 nan 0.000 0.423 161 R N 0.905 121.409 120.500 0.007 0.000 2.091 161 R HA -0.073 4.266 4.340 -0.000 0.000 0.238 161 R C 2.333 178.634 176.300 0.001 0.000 1.136 161 R CA 0.964 57.066 56.100 0.004 0.000 0.959 161 R CB -0.582 29.722 30.300 0.006 0.000 0.856 161 R HN 0.293 nan 8.270 nan 0.000 0.437 162 L N 0.758 121.980 121.223 -0.001 0.000 2.017 162 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 162 L C 2.618 179.487 176.870 -0.002 0.000 1.073 162 L CA 1.111 55.949 54.840 -0.003 0.000 0.745 162 L CB -0.546 41.509 42.059 -0.007 0.000 0.894 162 L HN 0.241 nan 8.230 nan 0.000 0.432 163 L N 0.141 121.362 121.223 -0.003 0.000 1.970 163 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 163 L C 2.784 179.654 176.870 0.000 0.000 1.071 163 L CA 1.707 56.547 54.840 -0.001 0.000 0.751 163 L CB -0.191 41.865 42.059 -0.005 0.000 0.889 163 L HN 0.220 nan 8.230 nan 0.000 0.432 164 K N -0.380 120.019 120.400 -0.003 0.000 2.063 164 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 164 K C 1.680 178.280 176.600 -0.000 0.000 1.048 164 K CA 1.887 58.171 56.287 -0.005 0.000 0.928 164 K CB -0.219 32.275 32.500 -0.010 0.000 0.713 164 K HN 0.382 nan 8.250 nan 0.000 0.442 165 D N 0.120 120.521 120.400 0.001 0.000 2.097 165 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 165 D C 2.022 178.327 176.300 0.009 0.000 0.989 165 D CA 0.961 54.964 54.000 0.004 0.000 0.827 165 D CB -0.014 40.788 40.800 0.003 0.000 0.966 165 D HN -0.000 nan 8.370 nan 0.000 0.456 166 R N 0.429 120.936 120.500 0.011 0.000 2.081 166 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 166 R C 2.515 178.829 176.300 0.024 0.000 1.131 166 R CA 0.388 56.499 56.100 0.018 0.000 0.960 166 R CB -0.914 29.398 30.300 0.020 0.000 0.856 166 R HN 0.346 nan 8.270 nan 0.000 0.436 167 I N 0.304 120.886 120.570 0.020 0.000 2.208 167 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 167 I C 2.808 178.943 176.117 0.030 0.000 1.097 167 I CA 1.208 62.522 61.300 0.023 0.000 1.363 167 I CB -0.351 37.654 38.000 0.008 0.000 1.051 167 I HN 0.170 nan 8.210 nan 0.000 0.413 168 R N 1.162 121.674 120.500 0.021 0.000 2.082 168 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 168 R C 2.445 178.763 176.300 0.030 0.000 1.136 168 R CA 2.616 58.730 56.100 0.023 0.000 0.935 168 R CB -0.517 29.790 30.300 0.012 0.000 0.842 168 R HN 0.401 nan 8.270 nan 0.000 0.430 169 V N -0.625 119.303 119.914 0.023 0.000 2.392 169 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 169 V C 2.417 178.528 176.094 0.028 0.000 1.059 169 V CA 1.716 64.028 62.300 0.021 0.000 1.051 169 V CB -0.787 31.046 31.823 0.017 0.000 0.658 169 V HN 0.245 nan 8.190 nan 0.000 0.455 170 L N 0.443 121.691 121.223 0.041 0.000 2.027 170 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 170 L C 3.084 180.002 176.870 0.080 0.000 1.074 170 L CA 1.596 56.469 54.840 0.055 0.000 0.745 170 L CB -0.991 41.107 42.059 0.065 0.000 0.898 170 L HN 0.429 nan 8.230 nan 0.000 0.433 171 A N 0.327 123.213 122.820 0.109 0.000 1.851 171 A HA -0.236 4.083 4.320 -0.000 0.000 0.216 171 A C 2.145 179.806 177.584 0.128 0.000 1.195 171 A CA 1.848 54.006 52.037 0.202 0.000 0.622 171 A CB -0.580 18.519 19.000 0.166 0.000 0.831 171 A HN 0.458 nan 8.150 nan 0.000 0.444 172 E N -0.805 119.432 120.200 0.062 0.000 2.110 172 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 172 E C 2.049 178.624 176.600 -0.043 0.000 0.988 172 E CA 0.735 57.140 56.400 0.009 0.000 0.804 172 E CB -0.413 29.293 29.700 0.011 0.000 0.745 172 E HN 0.622 nan 8.360 nan 0.000 0.458 173 G N 1.163 109.947 108.800 -0.026 0.000 2.470 173 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 173 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 173 G C 1.179 176.020 174.900 -0.097 0.000 1.121 173 G CA 0.780 45.853 45.100 -0.044 0.000 0.766 173 G HN 0.116 nan 8.290 nan 0.000 0.553 174 D N -0.637 119.671 120.400 -0.154 0.000 2.402 174 D HA 0.244 4.884 4.640 -0.000 0.000 0.216 174 D C 1.723 177.631 176.300 -0.653 0.000 1.128 174 D CA 0.384 54.196 54.000 -0.314 0.000 0.833 174 D CB -0.377 40.292 40.800 -0.218 0.000 0.971 174 D HN 0.261 nan 8.370 nan 0.000 0.503 175 G N 0.483 109.023 108.800 -0.434 0.000 2.143 175 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.249 175 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.249 175 G C -0.078 174.585 174.900 -0.395 0.000 0.981 175 G CA -0.084 44.772 45.100 -0.407 0.000 0.665 175 G HN 0.234 nan 8.290 nan 0.000 0.528 176 F N 0.616 120.561 119.950 -0.008 0.000 2.313 176 F HA 0.613 5.139 4.527 -0.000 0.000 0.369 176 F C 1.327 177.120 175.800 -0.011 0.000 1.109 176 F CA -1.458 56.536 58.000 -0.010 0.000 1.132 176 F CB 1.274 40.267 39.000 -0.011 0.000 1.291 176 F HN -0.086 nan 8.300 nan 0.000 0.496 177 M N 0.931 120.614 119.600 0.139 0.000 2.541 177 M HA 0.111 4.590 4.480 -0.000 0.000 0.252 177 M C 0.773 177.111 176.300 0.064 0.000 1.125 177 M CA 0.706 56.050 55.300 0.074 0.000 1.091 177 M CB -0.587 32.036 32.600 0.039 0.000 1.420 177 M HN 0.346 nan 8.290 nan 0.000 0.486 178 K N -0.247 120.201 120.400 0.079 0.000 1.908 178 K HA 0.436 4.755 4.320 -0.000 0.000 0.286 178 K C 0.029 176.641 176.600 0.020 0.000 0.951 178 K CA -0.683 55.626 56.287 0.037 0.000 0.966 178 K CB 0.250 32.764 32.500 0.024 0.000 3.230 178 K HN -0.107 nan 8.250 nan 0.000 1.118 179 R N 1.411 121.902 120.500 -0.015 0.000 2.538 179 R HA 0.100 4.440 4.340 -0.000 0.000 0.282 179 R C -0.452 175.781 176.300 -0.112 0.000 1.009 179 R CA 0.179 56.245 56.100 -0.057 0.000 1.063 179 R CB -0.258 30.004 30.300 -0.063 0.000 0.945 179 R HN 0.367 nan 8.270 nan 0.000 0.414 180 I N 7.744 128.213 120.570 -0.168 0.000 2.441 180 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 180 I C -1.799 174.073 176.117 -0.409 0.000 1.049 180 I CA -2.185 58.891 61.300 -0.374 0.000 1.381 180 I CB 1.163 39.008 38.000 -0.259 0.000 1.409 180 I HN 0.465 nan 8.210 nan 0.000 0.523 181 P HA -0.047 nan 4.420 nan 0.000 0.264 181 P C 0.611 177.758 177.300 -0.254 0.000 1.179 181 P CA 0.331 63.210 63.100 -0.368 0.000 0.763 181 P CB 0.438 31.893 31.700 -0.408 0.000 0.806 182 T N 0.730 115.190 114.554 -0.155 0.000 2.746 182 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 182 T C 1.800 176.443 174.700 -0.096 0.000 1.039 182 T CA 2.085 64.118 62.100 -0.110 0.000 1.142 182 T CB -0.748 68.076 68.868 -0.073 0.000 0.866 182 T HN 0.597 nan 8.240 nan 0.000 0.444 183 S N 1.448 117.096 115.700 -0.086 0.000 2.442 183 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 183 S C 1.744 176.308 174.600 -0.060 0.000 1.007 183 S CA 0.886 59.051 58.200 -0.059 0.000 0.965 183 S CB -0.323 62.852 63.200 -0.041 0.000 0.773 183 S HN 0.490 nan 8.310 nan 0.000 0.504 184 K N 0.475 120.815 120.400 -0.100 0.000 2.361 184 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 184 K C 2.336 178.891 176.600 -0.075 0.000 1.032 184 K CA 0.167 56.407 56.287 -0.079 0.000 1.048 184 K CB -0.009 32.425 32.500 -0.111 0.000 0.842 184 K HN 0.429 nan 8.250 nan 0.000 0.526 185 Q N 0.260 120.001 119.800 -0.099 0.000 2.096 185 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 185 Q C 2.195 178.169 176.000 -0.044 0.000 0.982 185 Q CA 1.678 57.435 55.803 -0.077 0.000 0.850 185 Q CB -0.295 28.392 28.738 -0.085 0.000 0.901 185 Q HN 0.459 nan 8.270 nan 0.000 0.422 186 G N 1.046 109.823 108.800 -0.039 0.000 2.491 186 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.218 186 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.218 186 G C 1.204 176.096 174.900 -0.013 0.000 1.180 186 G CA 1.050 46.134 45.100 -0.026 0.000 0.774 186 G HN 0.390 nan 8.290 nan 0.000 0.562 187 E N -0.233 119.961 120.200 -0.009 0.000 2.051 187 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 187 E C 2.499 179.108 176.600 0.014 0.000 0.991 187 E CA 0.845 57.245 56.400 0.001 0.000 0.799 187 E CB -0.220 29.483 29.700 0.005 0.000 0.748 187 E HN 0.404 nan 8.360 nan 0.000 0.449 188 L N 0.490 121.726 121.223 0.021 0.000 2.012 188 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 188 L C 2.462 179.351 176.870 0.033 0.000 1.073 188 L CA 0.869 55.731 54.840 0.038 0.000 0.748 188 L CB -0.219 41.866 42.059 0.042 0.000 0.891 188 L HN 0.240 nan 8.230 nan 0.000 0.431 189 L N -0.252 120.980 121.223 0.015 0.000 2.042 189 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 189 L C 2.646 179.536 176.870 0.035 0.000 1.076 189 L CA 2.135 56.985 54.840 0.016 0.000 0.749 189 L CB -1.091 40.967 42.059 -0.002 0.000 0.893 189 L HN 0.330 nan 8.230 nan 0.000 0.432 190 A N -1.265 121.575 122.820 0.032 0.000 1.930 190 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 190 A C 2.434 180.068 177.584 0.083 0.000 1.175 190 A CA 1.835 53.901 52.037 0.048 0.000 0.627 190 A CB -0.506 18.507 19.000 0.021 0.000 0.815 190 A HN 0.421 nan 8.150 nan 0.000 0.443 191 K N -0.308 120.134 120.400 0.070 0.000 2.097 191 K HA -0.084 4.235 4.320 -0.000 0.000 0.206 191 K C 2.162 178.853 176.600 0.151 0.000 1.049 191 K CA 1.137 57.489 56.287 0.110 0.000 0.933 191 K CB -0.311 32.234 32.500 0.075 0.000 0.717 191 K HN 0.386 nan 8.250 nan 0.000 0.442 192 A N 1.162 124.041 122.820 0.097 0.000 1.858 192 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 192 A C 2.151 179.788 177.584 0.087 0.000 1.190 192 A CA 1.818 53.902 52.037 0.078 0.000 0.617 192 A CB -0.535 18.493 19.000 0.047 0.000 0.827 192 A HN 0.327 nan 8.150 nan 0.000 0.443 193 M N -2.183 117.474 119.600 0.096 0.000 2.108 193 M HA -0.182 4.297 4.480 -0.000 0.000 0.261 193 M C 2.240 178.645 176.300 0.175 0.000 1.066 193 M CA 2.045 57.405 55.300 0.100 0.000 1.107 193 M CB -0.489 32.167 32.600 0.094 0.000 1.356 193 M HN 0.645 nan 8.290 nan 0.000 0.406 194 Y N 0.817 121.180 120.300 0.104 0.000 2.165 194 Y HA -0.233 4.316 4.550 -0.000 0.000 0.286 194 Y C 2.298 178.299 175.900 0.169 0.000 1.155 194 Y CA 1.664 59.861 58.100 0.161 0.000 1.164 194 Y CB -0.483 37.986 38.460 0.015 0.000 0.978 194 Y HN 0.163 nan 8.280 nan 0.000 0.513 195 A N 0.098 122.916 122.820 -0.002 0.000 1.872 195 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 195 A C 2.312 179.853 177.584 -0.071 0.000 1.187 195 A CA 1.543 53.526 52.037 -0.091 0.000 0.614 195 A CB -1.085 17.924 19.000 0.014 0.000 0.826 195 A HN 0.509 nan 8.150 nan 0.000 0.442 196 L N -0.516 120.694 121.223 -0.020 0.000 2.083 196 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 196 L C 2.117 178.955 176.870 -0.053 0.000 1.083 196 L CA 1.737 56.560 54.840 -0.029 0.000 0.752 196 L CB -0.502 41.547 42.059 -0.015 0.000 0.899 196 L HN 0.522 nan 8.230 nan 0.000 0.433 197 N N -2.362 116.303 118.700 -0.058 0.000 2.415 197 N HA -0.029 4.711 4.740 -0.000 0.000 0.174 197 N C 1.496 176.864 175.510 -0.236 0.000 1.048 197 N CA 0.133 53.105 53.050 -0.129 0.000 0.895 197 N CB 0.301 38.710 38.487 -0.130 0.000 1.036 197 N HN 0.340 nan 8.380 nan 0.000 0.449 198 H N -0.071 118.884 119.070 -0.192 0.000 2.575 198 H HA 0.247 4.802 4.556 -0.000 0.000 0.267 198 H C -0.095 175.104 175.328 -0.215 0.000 0.966 198 H CA 0.501 56.410 56.048 -0.232 0.000 1.165 198 H CB 0.766 30.238 29.762 -0.484 0.000 1.433 198 H HN -0.046 nan 8.280 nan 0.000 0.544 199 K N 1.392 121.728 120.400 -0.106 0.000 2.259 199 K HA 0.211 4.531 4.320 -0.000 0.000 0.252 199 K C -0.194 176.377 176.600 -0.049 0.000 0.936 199 K CA -0.450 55.791 56.287 -0.078 0.000 0.810 199 K CB 2.041 34.486 32.500 -0.092 0.000 1.143 199 K HN 0.083 nan 8.250 nan 0.000 0.427 200 E N 1.226 121.408 120.200 -0.030 0.000 2.404 200 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 200 E C 0.758 177.346 176.600 -0.020 0.000 1.074 200 E CA 0.042 56.429 56.400 -0.021 0.000 0.917 200 E CB 0.867 30.560 29.700 -0.011 0.000 0.965 200 E HN 0.406 nan 8.360 nan 0.000 0.433 201 R N 1.446 121.936 120.500 -0.017 0.000 2.057 201 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 201 R C 1.012 177.306 176.300 -0.009 0.000 1.136 201 R CA 1.638 57.729 56.100 -0.014 0.000 0.968 201 R CB 0.095 30.387 30.300 -0.014 0.000 0.863 201 R HN 0.715 nan 8.270 nan 0.000 0.433 202 G N -0.735 108.061 108.800 -0.008 0.000 4.426 202 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.182 202 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.182 202 G C 0.738 175.636 174.900 -0.004 0.000 1.373 202 G CA 0.202 45.299 45.100 -0.005 0.000 0.879 202 G HN 0.293 nan 8.290 nan 0.000 0.294 203 E N 1.313 121.511 120.200 -0.004 0.000 2.001 203 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 203 E C 0.825 177.423 176.600 -0.003 0.000 0.994 203 E CA 0.769 57.167 56.400 -0.003 0.000 0.815 203 E CB -0.288 29.410 29.700 -0.003 0.000 0.770 203 E HN 0.557 nan 8.360 nan 0.000 0.453 204 N N 0.605 119.302 118.700 -0.005 0.000 2.412 204 N HA -0.100 4.640 4.740 -0.000 0.000 0.254 204 N C 0.253 175.761 175.510 -0.003 0.000 1.232 204 N CA 0.659 53.706 53.050 -0.005 0.000 0.880 204 N CB 1.206 39.689 38.487 -0.007 0.000 1.076 204 N HN 0.010 nan 8.380 nan 0.000 0.458 205 T N 0.030 114.583 114.554 -0.001 0.000 3.086 205 T HA 0.054 4.403 4.350 -0.000 0.000 0.250 205 T C 0.009 174.711 174.700 0.003 0.000 1.074 205 T CA 0.241 62.342 62.100 0.001 0.000 0.988 205 T CB -0.014 68.855 68.868 0.003 0.000 0.988 205 T HN 0.432 nan 8.240 nan 0.000 0.530 206 K N 2.637 123.037 120.400 0.001 0.000 2.270 206 K HA 0.389 4.709 4.320 -0.000 0.000 0.255 206 K C -0.032 176.566 176.600 -0.004 0.000 0.936 206 K CA -0.569 55.720 56.287 0.003 0.000 0.809 206 K CB 1.857 34.360 32.500 0.005 0.000 1.131 206 K HN 0.251 nan 8.250 nan 0.000 0.427 207 T N -1.027 113.525 114.554 -0.004 0.000 2.882 207 T HA 0.193 4.542 4.350 -0.000 0.000 0.287 207 T C -1.911 172.774 174.700 -0.026 0.000 1.014 207 T CA -1.668 60.419 62.100 -0.021 0.000 1.049 207 T CB 1.176 70.027 68.868 -0.028 0.000 1.001 207 T HN 0.135 nan 8.240 nan 0.000 0.525 208 P HA -0.092 nan 4.420 nan 0.000 0.216 208 P C 1.727 179.005 177.300 -0.036 0.000 1.153 208 P CA 0.721 63.791 63.100 -0.050 0.000 0.858 208 P CB -0.072 31.579 31.700 -0.081 0.000 0.789 209 I N -0.584 119.947 120.570 -0.066 0.000 2.264 209 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 209 I C 2.167 178.371 176.117 0.145 0.000 1.111 209 I CA 1.814 63.137 61.300 0.038 0.000 1.382 209 I CB -1.329 36.603 38.000 -0.112 0.000 1.060 209 I HN 0.168 nan 8.210 nan 0.000 0.418 210 Q N 0.245 120.089 119.800 0.073 0.000 2.123 210 Q HA -0.163 4.177 4.340 -0.000 0.000 0.199 210 Q C 2.169 178.204 176.000 0.059 0.000 0.966 210 Q CA 1.113 56.966 55.803 0.083 0.000 0.845 210 Q CB -0.005 28.763 28.738 0.050 0.000 0.907 210 Q HN 0.508 nan 8.270 nan 0.000 0.439 211 K N -0.319 120.095 120.400 0.025 0.000 2.103 211 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 211 K C 2.069 178.640 176.600 -0.049 0.000 1.052 211 K CA 0.800 57.083 56.287 -0.008 0.000 0.945 211 K CB -0.115 32.376 32.500 -0.017 0.000 0.722 211 K HN 0.279 nan 8.250 nan 0.000 0.443 212 H N -0.708 118.256 119.070 -0.178 0.000 2.307 212 H HA -0.086 4.470 4.556 -0.000 0.000 0.303 212 H C 1.117 176.187 175.328 -0.430 0.000 1.073 212 H CA 1.638 57.449 56.048 -0.396 0.000 1.338 212 H CB 0.190 29.568 29.762 -0.640 0.000 1.389 212 H HN 0.279 nan 8.280 nan 0.000 0.503 213 W N 0.211 121.604 121.300 0.156 0.000 3.177 213 W HA 0.267 4.927 4.660 -0.000 0.000 0.309 213 W C 0.467 177.018 176.519 0.053 0.000 1.224 213 W CA -0.401 57.008 57.345 0.106 0.000 1.718 213 W CB 0.495 30.023 29.460 0.113 0.000 1.078 213 W HN -0.054 nan 8.180 nan 0.000 0.618 214 R N 0.792 121.411 120.500 0.198 0.000 3.127 214 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 214 R C -2.565 173.821 176.300 0.142 0.000 0.896 214 R CA 0.157 56.333 56.100 0.127 0.000 0.624 214 R CB -1.958 28.390 30.300 0.081 0.000 1.154 214 R HN 0.074 nan 8.270 nan 0.000 0.474 215 P HA 0.176 nan 4.420 nan 0.000 0.272 215 P C -0.112 177.237 177.300 0.082 0.000 1.223 215 P CA 0.086 63.258 63.100 0.121 0.000 0.784 215 P CB 1.872 33.644 31.700 0.121 0.000 0.923 216 T N -0.075 114.519 114.554 0.067 0.000 2.733 216 T HA 0.322 4.671 4.350 -0.000 0.000 0.312 216 T C -1.826 172.900 174.700 0.044 0.000 1.590 216 T CA -0.468 61.663 62.100 0.051 0.000 1.005 216 T CB 0.894 69.790 68.868 0.046 0.000 1.528 216 T HN 0.062 nan 8.240 nan 0.000 0.496 217 V N 3.754 123.689 119.914 0.036 0.000 2.326 217 V HA 0.466 4.585 4.120 -0.000 0.000 0.281 217 V C 0.065 176.176 176.094 0.027 0.000 1.015 217 V CA -0.748 61.571 62.300 0.031 0.000 0.823 217 V CB 1.000 32.839 31.823 0.027 0.000 1.009 217 V HN 0.703 nan 8.190 nan 0.000 0.436 218 L N 4.464 125.705 121.223 0.030 0.000 2.410 218 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 218 L C 1.469 178.352 176.870 0.022 0.000 1.152 218 L CA 0.063 54.920 54.840 0.028 0.000 0.855 218 L CB 1.119 43.200 42.059 0.035 0.000 1.129 218 L HN 0.807 nan 8.230 nan 0.000 0.463 219 T N -1.625 112.937 114.554 0.014 0.000 3.105 219 T HA 0.202 4.552 4.350 -0.000 0.000 0.253 219 T C 0.189 174.890 174.700 0.001 0.000 1.047 219 T CA -0.335 61.769 62.100 0.007 0.000 0.944 219 T CB -0.092 68.776 68.868 0.001 0.000 1.016 219 T HN 0.762 nan 8.240 nan 0.000 0.544 220 E N -0.611 119.593 120.200 0.007 0.000 2.429 220 E HA 0.521 4.871 4.350 -0.000 0.000 0.280 220 E C -0.284 176.328 176.600 0.020 0.000 1.068 220 E CA -1.327 55.074 56.400 0.001 0.000 0.837 220 E CB 0.525 30.219 29.700 -0.009 0.000 1.357 220 E HN 0.094 nan 8.360 nan 0.000 0.455 221 G N 0.542 109.353 108.800 0.019 0.000 2.516 221 G HA2 0.460 4.420 3.960 -0.000 0.000 0.276 221 G HA3 0.460 4.420 3.960 -0.000 0.000 0.276 221 G C -2.158 172.781 174.900 0.065 0.000 1.390 221 G CA -0.909 44.226 45.100 0.058 0.000 1.050 221 G HN 0.466 nan 8.290 nan 0.000 0.519 222 P HA 0.229 nan 4.420 nan 0.000 0.272 222 P C -2.757 174.596 177.300 0.089 0.000 1.240 222 P CA -1.133 62.022 63.100 0.092 0.000 0.791 222 P CB 0.436 32.205 31.700 0.114 0.000 0.978 223 P HA 0.062 nan 4.420 nan 0.000 0.271 223 P C -0.257 177.112 177.300 0.115 0.000 1.220 223 P CA 0.226 63.378 63.100 0.088 0.000 0.768 223 P CB 0.397 32.138 31.700 0.068 0.000 0.848 224 V N 0.690 120.691 119.914 0.145 0.000 3.164 224 V HA 0.802 4.921 4.120 -0.000 0.000 0.313 224 V C -0.835 175.390 176.094 0.217 0.000 1.188 224 V CA -1.242 61.158 62.300 0.167 0.000 1.058 224 V CB 2.302 34.215 31.823 0.149 0.000 1.110 224 V HN 0.516 nan 8.190 nan 0.000 0.453 225 K N 1.540 122.084 120.400 0.241 0.000 2.426 225 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 225 K C -1.048 175.754 176.600 0.336 0.000 0.941 225 K CA -0.804 55.671 56.287 0.314 0.000 0.808 225 K CB 2.593 35.297 32.500 0.340 0.000 1.265 225 K HN 1.008 nan 8.250 nan 0.000 0.432 226 I N -1.688 118.977 120.570 0.159 0.000 2.465 226 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 226 I C -0.643 175.311 176.117 -0.272 0.000 1.014 226 I CA -1.146 60.105 61.300 -0.082 0.000 1.093 226 I CB 2.073 39.840 38.000 -0.388 0.000 1.267 226 I HN 0.639 nan 8.210 nan 0.000 0.431 227 R N 6.761 126.861 120.500 -0.666 0.000 2.351 227 R HA 0.419 4.759 4.340 -0.000 0.000 0.318 227 R C 0.019 176.044 176.300 -0.458 0.000 1.055 227 R CA -0.285 55.267 56.100 -0.912 0.000 0.968 227 R CB 0.397 29.884 30.300 -1.356 0.000 0.974 227 R HN 0.801 nan 8.270 nan 0.000 0.439 228 I N -0.126 120.254 120.570 -0.316 0.000 3.110 228 I HA 0.186 4.355 4.170 -0.000 0.000 0.314 228 I C 1.144 177.165 176.117 -0.159 0.000 1.020 228 I CA -0.766 60.423 61.300 -0.185 0.000 1.169 228 I CB 0.757 38.699 38.000 -0.096 0.000 1.437 228 I HN 0.460 nan 8.210 nan 0.000 0.595 229 E N 1.055 121.194 120.200 -0.101 0.000 2.273 229 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 229 E C 1.920 178.479 176.600 -0.069 0.000 1.002 229 E CA 2.025 58.379 56.400 -0.076 0.000 0.828 229 E CB -0.218 29.454 29.700 -0.046 0.000 0.747 229 E HN 0.901 nan 8.360 nan 0.000 0.491 230 T N -3.741 110.773 114.554 -0.067 0.000 3.148 230 T HA 0.170 4.520 4.350 -0.000 0.000 0.253 230 T C 1.431 176.093 174.700 -0.063 0.000 1.134 230 T CA 1.055 63.126 62.100 -0.048 0.000 1.051 230 T CB 0.147 68.999 68.868 -0.027 0.000 0.959 230 T HN 0.208 nan 8.240 nan 0.000 0.525 231 G N 0.584 109.314 108.800 -0.118 0.000 2.176 231 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 231 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 231 G C -0.098 174.690 174.900 -0.186 0.000 0.979 231 G CA 0.071 45.085 45.100 -0.145 0.000 0.641 231 G HN 0.597 nan 8.290 nan 0.000 0.530 232 E N -0.803 119.308 120.200 -0.148 0.000 2.349 232 E HA 0.389 4.738 4.350 -0.000 0.000 0.265 232 E C -0.488 175.988 176.600 -0.207 0.000 1.064 232 E CA -0.458 55.897 56.400 -0.076 0.000 0.886 232 E CB 0.528 30.231 29.700 0.005 0.000 1.036 232 E HN 0.323 nan 8.360 nan 0.000 0.413 233 W N 1.933 123.252 121.300 0.031 0.000 2.289 233 W HA 0.182 4.841 4.660 -0.001 0.000 0.342 233 W C 0.545 177.101 176.519 0.062 0.000 0.958 233 W CA -0.424 56.943 57.345 0.037 0.000 1.492 233 W CB 0.415 29.896 29.460 0.036 0.000 1.336 233 W HN 0.350 nan 8.180 nan 0.000 0.371 234 E N 3.882 124.203 120.200 0.202 0.000 2.259 234 E HA 0.186 4.536 4.350 -0.000 0.000 0.281 234 E C 0.097 176.892 176.600 0.324 0.000 1.037 234 E CA -0.266 56.273 56.400 0.232 0.000 0.854 234 E CB 0.801 30.636 29.700 0.224 0.000 1.051 234 E HN 0.302 nan 8.360 nan 0.000 0.409 235 K N 1.892 122.449 120.400 0.262 0.000 2.318 235 K HA 0.425 4.744 4.320 -0.000 0.000 0.243 235 K C 0.680 177.409 176.600 0.214 0.000 1.047 235 K CA 0.121 56.554 56.287 0.244 0.000 0.937 235 K CB 0.519 33.104 32.500 0.142 0.000 1.225 235 K HN 0.767 nan 8.250 nan 0.000 0.506 236 G N -0.422 108.433 108.800 0.091 0.000 2.157 236 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.239 236 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.239 236 G C -0.983 173.738 174.900 -0.298 0.000 0.982 236 G CA -0.240 44.782 45.100 -0.130 0.000 0.650 236 G HN 0.445 nan 8.290 nan 0.000 0.527 237 W N 0.227 121.528 121.300 0.001 0.000 2.719 237 W HA 0.763 5.423 4.660 0.000 0.000 0.352 237 W C 0.032 176.534 176.519 -0.028 0.000 1.085 237 W CA -1.023 56.308 57.345 -0.023 0.000 1.187 237 W CB 1.237 30.681 29.460 -0.027 0.000 1.417 237 W HN -0.035 nan 8.180 nan 0.000 0.557 238 N N 0.814 119.636 118.700 0.202 0.000 2.249 238 N HA 0.308 5.048 4.740 -0.000 0.000 0.296 238 N C -1.661 173.851 175.510 0.004 0.000 1.051 238 N CA -0.597 52.501 53.050 0.080 0.000 0.815 238 N CB 2.894 41.401 38.487 0.034 0.000 1.487 238 N HN 0.281 nan 8.380 nan 0.000 0.475 239 V N 3.828 123.702 119.914 -0.067 0.000 2.508 239 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 239 V C 0.977 176.943 176.094 -0.213 0.000 1.041 239 V CA 0.315 62.460 62.300 -0.258 0.000 1.016 239 V CB 0.212 31.771 31.823 -0.440 0.000 0.984 239 V HN 0.612 nan 8.190 nan 0.000 0.478 240 L N 6.038 127.094 121.223 -0.278 0.000 2.269 240 L HA 0.386 4.726 4.340 -0.000 0.000 0.200 240 L C 0.397 177.165 176.870 -0.170 0.000 1.069 240 L CA 0.797 55.521 54.840 -0.192 0.000 0.804 240 L CB 0.689 42.618 42.059 -0.215 0.000 0.987 240 L HN 0.538 nan 8.230 nan 0.000 0.468 241 V N -1.595 118.155 119.914 -0.273 0.000 3.098 241 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 241 V C -2.001 174.040 176.094 -0.088 0.000 1.351 241 V CA -0.731 61.517 62.300 -0.087 0.000 0.999 241 V CB 2.129 33.995 31.823 0.071 0.000 1.104 241 V HN 0.168 nan 8.190 nan 0.000 0.438 242 W N 3.384 124.796 121.300 0.187 0.000 2.578 242 W HA 0.939 5.598 4.660 -0.000 0.000 0.353 242 W C 0.453 177.115 176.519 0.237 0.000 1.088 242 W CA 0.046 57.528 57.345 0.228 0.000 1.235 242 W CB 2.021 31.565 29.460 0.140 0.000 1.362 242 W HN 1.068 nan 8.180 nan 0.000 0.592 243 G N 0.605 109.689 108.800 0.474 0.000 2.376 243 G HA2 0.321 4.281 3.960 -0.000 0.000 0.302 243 G HA3 0.321 4.281 3.960 -0.000 0.000 0.302 243 G C -0.428 174.581 174.900 0.182 0.000 1.586 243 G CA -0.861 44.401 45.100 0.271 0.000 0.907 243 G HN 0.611 nan 8.290 nan 0.000 0.655 244 R N -0.353 120.214 120.500 0.111 0.000 3.722 244 R HA -0.103 4.237 4.340 -0.000 0.000 0.284 244 R C 1.554 177.930 176.300 0.127 0.000 1.165 244 R CA 2.662 58.816 56.100 0.089 0.000 0.779 244 R CB -1.366 28.954 30.300 0.034 0.000 1.179 244 R HN 2.870 nan 8.270 nan 0.000 0.491 245 G N -3.015 105.848 108.800 0.105 0.000 2.143 245 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.248 245 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.248 245 G C -0.303 174.533 174.900 -0.108 0.000 0.991 245 G CA 0.472 45.571 45.100 -0.002 0.000 0.689 245 G HN 0.424 nan 8.290 nan 0.000 0.522 246 Y N -0.399 119.989 120.300 0.145 0.000 2.545 246 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 246 Y C 0.287 176.434 175.900 0.411 0.000 1.002 246 Y CA -0.285 57.941 58.100 0.209 0.000 1.039 246 Y CB 2.315 40.799 38.460 0.040 0.000 1.271 246 Y HN 0.556 nan 8.280 nan 0.000 0.467 247 A N 1.469 124.611 122.820 0.536 0.000 2.342 247 A HA 0.858 5.178 4.320 -0.000 0.000 0.323 247 A C -1.103 176.485 177.584 0.006 0.000 1.125 247 A CA -0.596 51.528 52.037 0.145 0.000 0.785 247 A CB 0.597 19.445 19.000 -0.255 0.000 1.221 247 A HN 0.819 nan 8.150 nan 0.000 0.463 248 A N 1.930 124.455 122.820 -0.492 0.000 2.260 248 A HA 0.621 4.941 4.320 -0.000 0.000 0.308 248 A C 0.019 177.257 177.584 -0.577 0.000 1.254 248 A CA -0.246 51.171 52.037 -1.033 0.000 0.874 248 A CB -0.007 18.015 19.000 -1.630 0.000 1.153 248 A HN 1.992 nan 8.150 nan 0.000 0.527 249 V N 0.428 120.096 119.914 -0.410 0.000 2.680 249 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 249 V C -0.405 175.733 176.094 0.072 0.000 1.052 249 V CA -0.979 61.221 62.300 -0.167 0.000 0.908 249 V CB 1.576 33.312 31.823 -0.146 0.000 1.001 249 V HN 0.897 nan 8.190 nan 0.000 0.431 250 K N 3.116 123.618 120.400 0.170 0.000 2.270 250 K HA 0.392 4.711 4.320 -0.000 0.000 0.255 250 K C -0.542 176.133 176.600 0.125 0.000 0.936 250 K CA -0.637 55.746 56.287 0.160 0.000 0.809 250 K CB 1.587 34.085 32.500 -0.002 0.000 1.131 250 K HN 0.920 nan 8.250 nan 0.000 0.427 251 N N 3.508 122.070 118.700 -0.229 0.000 2.442 251 N HA 0.005 4.745 4.740 -0.000 0.000 0.265 251 N C 0.464 175.725 175.510 -0.416 0.000 1.138 251 N CA -0.063 52.477 53.050 -0.850 0.000 0.956 251 N CB 0.888 38.605 38.487 -1.282 0.000 1.067 251 N HN 0.714 nan 8.380 nan 0.000 0.474 252 R N 2.302 122.595 120.500 -0.345 0.000 2.328 252 R HA 0.050 4.390 4.340 -0.000 0.000 0.200 252 R C -0.445 175.741 176.300 -0.188 0.000 0.983 252 R CA 0.535 56.516 56.100 -0.197 0.000 1.062 252 R CB 0.258 30.479 30.300 -0.131 0.000 0.956 252 R HN 0.397 nan 8.270 nan 0.000 0.479 253 D N 0.500 120.749 120.400 -0.251 0.000 2.995 253 D HA -0.031 4.608 4.640 -0.000 0.000 0.289 253 D C 1.350 177.551 176.300 -0.166 0.000 1.116 253 D CA 1.763 55.649 54.000 -0.190 0.000 0.994 253 D CB 0.252 40.930 40.800 -0.203 0.000 1.209 253 D HN 0.303 nan 8.370 nan 0.000 0.458 254 T N -1.552 112.876 114.554 -0.210 0.000 3.086 254 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 254 T C 0.221 174.847 174.700 -0.124 0.000 1.074 254 T CA 0.008 62.020 62.100 -0.147 0.000 0.988 254 T CB 0.392 69.179 68.868 -0.135 0.000 0.988 254 T HN -0.088 nan 8.240 nan 0.000 0.530 255 D N 0.780 121.090 120.400 -0.150 0.000 3.039 255 D HA -0.156 4.484 4.640 -0.000 0.000 0.222 255 D C 0.166 176.425 176.300 -0.068 0.000 1.179 255 D CA 1.013 54.952 54.000 -0.102 0.000 0.880 255 D CB -0.898 39.861 40.800 -0.069 0.000 1.115 255 D HN 0.608 nan 8.370 nan 0.000 0.416 256 K N 1.009 121.365 120.400 -0.074 0.000 2.368 256 K HA 0.296 4.615 4.320 -0.000 0.000 0.282 256 K C -0.490 176.180 176.600 0.116 0.000 1.035 256 K CA -0.239 56.061 56.287 0.021 0.000 0.973 256 K CB 1.338 33.873 32.500 0.059 0.000 0.957 256 K HN -0.038 nan 8.250 nan 0.000 0.474 257 V N 7.676 127.629 119.914 0.065 0.000 2.384 257 V HA 0.517 4.636 4.120 -0.000 0.000 0.287 257 V C -0.529 175.537 176.094 -0.046 0.000 1.020 257 V CA -0.600 61.706 62.300 0.010 0.000 0.850 257 V CB 0.800 32.566 31.823 -0.095 0.000 0.987 257 V HN 0.755 nan 8.190 nan 0.000 0.436 258 I N 2.621 123.131 120.570 -0.100 0.000 2.934 258 I HA 0.669 4.838 4.170 -0.000 0.000 0.306 258 I C -1.357 174.597 176.117 -0.272 0.000 1.110 258 I CA -1.099 60.116 61.300 -0.142 0.000 1.019 258 I CB 2.335 40.271 38.000 -0.107 0.000 1.227 258 I HN 0.626 nan 8.210 nan 0.000 0.434 259 W N 3.924 125.167 121.300 -0.095 0.000 2.391 259 W HA 0.652 5.312 4.660 -0.000 0.000 0.311 259 W C -0.491 176.007 176.519 -0.035 0.000 1.087 259 W CA -0.697 56.594 57.345 -0.089 0.000 1.209 259 W CB 2.028 31.382 29.460 -0.177 0.000 1.273 259 W HN 0.477 nan 8.180 nan 0.000 0.482 260 V N 2.496 122.597 119.914 0.312 0.000 2.709 260 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 260 V C -2.750 173.533 176.094 0.316 0.000 1.062 260 V CA -3.562 58.866 62.300 0.212 0.000 0.901 260 V CB 1.765 33.551 31.823 -0.061 0.000 1.003 260 V HN 0.298 nan 8.190 nan 0.000 0.425 261 P HA 0.059 nan 4.420 nan 0.000 0.260 261 P C 1.125 178.412 177.300 -0.023 0.000 1.172 261 P CA 0.698 63.702 63.100 -0.159 0.000 0.760 261 P CB 0.883 32.482 31.700 -0.168 0.000 0.773 262 S N 3.811 119.511 115.700 0.001 0.000 2.407 262 S HA -0.269 4.201 4.470 -0.000 0.000 0.235 262 S C 1.856 176.558 174.600 0.171 0.000 1.036 262 S CA 1.420 59.736 58.200 0.193 0.000 1.013 262 S CB -0.461 62.874 63.200 0.225 0.000 0.820 262 S HN 0.424 nan 8.310 nan 0.000 0.476 263 R N 0.551 121.091 120.500 0.067 0.000 2.152 263 R HA 0.016 4.355 4.340 -0.000 0.000 0.232 263 R C 1.193 177.583 176.300 0.150 0.000 1.117 263 R CA 1.182 57.336 56.100 0.089 0.000 0.981 263 R CB -0.051 30.263 30.300 0.024 0.000 0.870 263 R HN 0.310 nan 8.270 nan 0.000 0.451 264 K N 0.322 120.771 120.400 0.081 0.000 2.520 264 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 264 K C -0.816 175.865 176.600 0.135 0.000 1.035 264 K CA -0.135 56.148 56.287 -0.007 0.000 1.188 264 K CB 1.094 33.505 32.500 -0.150 0.000 0.894 264 K HN -0.046 nan 8.250 nan 0.000 0.497 265 V N 0.931 121.046 119.914 0.334 0.000 2.823 265 V HA 0.395 4.515 4.120 -0.000 0.000 0.312 265 V C -0.462 175.891 176.094 0.431 0.000 1.072 265 V CA -0.844 61.684 62.300 0.380 0.000 0.937 265 V CB 2.238 34.219 31.823 0.263 0.000 1.013 265 V HN 0.095 nan 8.190 nan 0.000 0.430 266 K N 3.155 123.761 120.400 0.343 0.000 2.551 266 K HA 0.498 4.818 4.320 -0.000 0.000 0.269 266 K C -2.965 173.708 176.600 0.121 0.000 0.949 266 K CA -1.750 54.617 56.287 0.132 0.000 0.849 266 K CB 2.819 35.195 32.500 -0.206 0.000 1.411 266 K HN 0.326 nan 8.250 nan 0.000 0.432 267 P HA 0.016 nan 4.420 nan 0.000 0.271 267 P C -1.212 176.117 177.300 0.048 0.000 1.233 267 P CA 0.155 63.301 63.100 0.077 0.000 0.789 267 P CB 0.392 32.120 31.700 0.046 0.000 0.951 268 D N 0.668 121.104 120.400 0.061 0.000 2.323 268 D HA 0.249 4.888 4.640 -0.000 0.000 0.242 268 D C -0.750 175.576 176.300 0.042 0.000 1.347 268 D CA -0.507 53.525 54.000 0.052 0.000 0.988 268 D CB -0.078 40.775 40.800 0.087 0.000 1.314 268 D HN 0.034 nan 8.370 nan 0.000 0.564 269 I N 0.000 120.584 120.570 0.024 0.000 2.984 269 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 269 I CA 0.000 61.312 61.300 0.020 0.000 1.566 269 I CB 0.000 38.005 38.000 0.009 0.000 1.214 269 I HN 0.000 nan 8.210 nan 0.000 0.494