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 1pto_1_I DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPKALF TQQGGAYGRc PNGTRALTVA ELRGNAELQT YLRQITPGWS DATA SEQUENCE IYGLYDGTYL GQAYGGIIKD APPGAGFIYR ETFcITTIYK TGQPAADHYY DATA SEQUENCE SKVTATRLLA STNSRLcAVF VRDGQSVIGA cASPYEGRYR DMYDALRRLL DATA SEQUENCE YMIYMSGLAV RVHVSKEEQY YDYEDATFQT YALTGISLcN PAASIc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.879 174.900 -0.035 0.000 0.946 4 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 5 I N 0.137 120.680 120.570 -0.045 0.000 3.138 5 I HA 0.702 4.871 4.170 -0.001 0.000 0.288 5 I C 0.018 176.095 176.117 -0.068 0.000 1.148 5 I CA -0.844 60.412 61.300 -0.073 0.000 1.315 5 I CB 0.962 38.918 38.000 -0.073 0.000 1.426 5 I HN 0.209 nan 8.210 nan 0.000 0.615 6 V N 4.779 124.638 119.914 -0.091 0.000 2.465 6 V HA 0.309 4.428 4.120 -0.001 0.000 0.279 6 V C 0.266 176.307 176.094 -0.089 0.000 1.045 6 V CA -0.454 61.809 62.300 -0.061 0.000 0.938 6 V CB 0.898 32.700 31.823 -0.035 0.000 0.986 6 V HN 0.429 nan 8.190 nan 0.000 0.467 7 I N 5.729 126.236 120.570 -0.105 0.000 2.354 7 I HA 0.378 4.548 4.170 -0.001 0.000 0.286 7 I C -2.460 173.462 176.117 -0.324 0.000 1.007 7 I CA -2.826 58.372 61.300 -0.171 0.000 1.167 7 I CB 1.014 38.946 38.000 -0.114 0.000 1.320 7 I HN 0.382 nan 8.210 nan 0.000 0.458 8 P HA 0.102 nan 4.420 nan 0.000 0.260 8 P C -2.413 174.591 177.300 -0.495 0.000 1.185 8 P CA -0.453 62.159 63.100 -0.814 0.000 0.763 8 P CB -0.121 31.220 31.700 -0.598 0.000 0.776 9 P HA -0.013 nan 4.420 nan 0.000 0.271 9 P C 1.114 178.249 177.300 -0.274 0.000 1.216 9 P CA -0.194 62.699 63.100 -0.345 0.000 0.776 9 P CB 0.573 32.022 31.700 -0.419 0.000 0.881 10 K N 4.004 124.283 120.400 -0.202 0.000 2.056 10 K HA -0.338 3.981 4.320 -0.001 0.000 0.225 10 K C 1.682 178.170 176.600 -0.188 0.000 1.053 10 K CA 2.789 58.960 56.287 -0.194 0.000 0.966 10 K CB -1.232 31.143 32.500 -0.208 0.000 0.735 10 K HN 0.485 nan 8.250 nan 0.000 0.455 11 A N 1.082 123.797 122.820 -0.174 0.000 2.023 11 A HA -0.210 4.109 4.320 -0.001 0.000 0.223 11 A C 2.370 179.906 177.584 -0.081 0.000 1.180 11 A CA 2.179 54.143 52.037 -0.122 0.000 0.659 11 A CB -0.763 18.204 19.000 -0.055 0.000 0.817 11 A HN 0.451 nan 8.150 nan 0.000 0.466 12 L N -2.180 118.982 121.223 -0.101 0.000 2.549 12 L HA 0.045 4.384 4.340 -0.001 0.000 0.229 12 L C 0.826 177.646 176.870 -0.083 0.000 1.158 12 L CA -0.236 54.560 54.840 -0.073 0.000 0.842 12 L CB -0.473 41.513 42.059 -0.123 0.000 0.952 12 L HN 0.379 nan 8.230 nan 0.000 0.452 13 F N 2.132 121.943 119.950 -0.231 0.000 2.538 13 F HA -0.007 4.519 4.527 -0.001 0.000 0.382 13 F C 1.321 176.999 175.800 -0.203 0.000 1.069 13 F CA -0.858 56.986 58.000 -0.260 0.000 1.138 13 F CB 0.243 39.010 39.000 -0.388 0.000 1.068 13 F HN -0.025 nan 8.300 nan 0.000 0.556 14 T N 3.953 118.313 114.554 -0.324 0.000 2.817 14 T HA 0.037 4.386 4.350 -0.001 0.000 0.295 14 T C 1.024 175.709 174.700 -0.024 0.000 0.958 14 T CA -0.844 61.161 62.100 -0.159 0.000 1.157 14 T CB 1.016 69.764 68.868 -0.200 0.000 0.898 14 T HN 0.616 nan 8.240 nan 0.000 0.536 15 Q N 1.403 121.242 119.800 0.065 0.000 2.224 15 Q HA -0.039 4.301 4.340 -0.001 0.000 0.203 15 Q C 0.578 176.622 176.000 0.074 0.000 0.970 15 Q CA 1.217 57.091 55.803 0.119 0.000 0.865 15 Q CB 0.006 28.790 28.738 0.075 0.000 0.922 15 Q HN 0.712 nan 8.270 nan 0.000 0.445 16 Q N 1.014 120.827 119.800 0.021 0.000 2.503 16 Q HA 0.366 4.705 4.340 -0.001 0.000 0.227 16 Q C 0.000 175.987 176.000 -0.022 0.000 1.109 16 Q CA -0.140 55.668 55.803 0.007 0.000 0.922 16 Q CB 0.595 29.330 28.738 -0.004 0.000 1.249 16 Q HN 0.149 nan 8.270 nan 0.000 0.530 17 G N 1.052 109.852 108.800 0.001 0.000 2.554 17 G HA2 0.305 4.265 3.960 -0.001 0.000 0.238 17 G HA3 0.305 4.265 3.960 -0.001 0.000 0.238 17 G C 0.413 175.289 174.900 -0.040 0.000 1.259 17 G CA -0.083 45.008 45.100 -0.014 0.000 0.843 17 G HN 0.505 nan 8.290 nan 0.000 0.582 18 G N -0.609 108.149 108.800 -0.070 0.000 2.527 18 G HA2 0.605 4.565 3.960 -0.001 0.000 0.248 18 G HA3 0.605 4.565 3.960 -0.001 0.000 0.248 18 G C 0.076 174.900 174.900 -0.127 0.000 1.231 18 G CA 0.354 45.392 45.100 -0.104 0.000 0.838 18 G HN 1.106 nan 8.290 nan 0.000 0.570 19 A N 0.680 123.408 122.820 -0.153 0.000 2.304 19 A HA 0.608 4.928 4.320 -0.001 0.000 0.323 19 A C -0.425 177.036 177.584 -0.205 0.000 1.195 19 A CA -0.658 51.217 52.037 -0.271 0.000 0.826 19 A CB 0.174 19.030 19.000 -0.240 0.000 1.184 19 A HN 1.133 nan 8.150 nan 0.000 0.496 20 Y N 0.765 121.038 120.300 -0.045 0.000 3.225 20 Y HA -0.253 4.297 4.550 -0.001 0.000 0.211 20 Y C 1.637 177.394 175.900 -0.238 0.000 1.223 20 Y CA 1.422 59.485 58.100 -0.062 0.000 1.284 20 Y CB -1.754 36.694 38.460 -0.020 0.000 1.367 20 Y HN 2.127 nan 8.280 nan 0.000 0.566 21 G N -0.815 107.726 108.800 -0.432 0.000 2.168 21 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.263 21 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.263 21 G C 0.532 174.966 174.900 -0.776 0.000 0.977 21 G CA 0.165 44.441 45.100 -1.374 0.000 0.659 21 G HN 0.460 nan 8.290 nan 0.000 0.533 22 R N 0.710 121.011 120.500 -0.331 0.000 3.171 22 R HA 0.392 4.731 4.340 -0.001 0.000 0.241 22 R C 0.363 176.566 176.300 -0.162 0.000 1.421 22 R CA -0.366 55.626 56.100 -0.180 0.000 1.444 22 R CB -1.218 29.040 30.300 -0.070 0.000 1.247 22 R HN 0.280 nan 8.270 nan 0.000 0.636 23 c N 5.195 123.683 118.600 -0.187 0.000 2.611 23 c HA 0.106 4.675 4.570 -0.001 0.000 0.416 23 c C -1.332 172.697 174.090 -0.101 0.000 1.366 23 c CA -0.622 55.625 56.329 -0.137 0.000 1.761 23 c CB 0.493 42.931 42.510 -0.120 0.000 2.619 23 c HN 0.585 nan 8.230 nan 0.000 0.606 24 P HA -0.033 nan 4.420 nan 0.000 0.272 24 P C -0.613 176.643 177.300 -0.074 0.000 1.248 24 P CA 0.072 63.129 63.100 -0.071 0.000 0.799 24 P CB 0.406 32.069 31.700 -0.062 0.000 0.997 25 N N -0.956 117.700 118.700 -0.073 0.000 2.458 25 N HA 0.274 5.014 4.740 -0.001 0.000 0.258 25 N C 1.362 176.823 175.510 -0.082 0.000 1.219 25 N CA 1.546 54.543 53.050 -0.088 0.000 0.902 25 N CB -0.246 38.177 38.487 -0.106 0.000 1.076 25 N HN 0.757 nan 8.380 nan 0.000 0.455 26 G N 0.757 109.505 108.800 -0.087 0.000 2.199 26 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.254 26 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.254 26 G C 0.105 174.981 174.900 -0.041 0.000 0.982 26 G CA 0.533 45.595 45.100 -0.064 0.000 0.632 26 G HN 0.721 nan 8.290 nan 0.000 0.529 27 T N -1.984 112.537 114.554 -0.056 0.000 2.912 27 T HA 0.777 5.126 4.350 -0.001 0.000 0.288 27 T C -0.419 174.242 174.700 -0.066 0.000 1.030 27 T CA -0.493 61.572 62.100 -0.058 0.000 1.020 27 T CB 2.985 71.805 68.868 -0.079 0.000 1.056 27 T HN 0.646 nan 8.240 nan 0.000 0.480 28 R N 0.674 121.135 120.500 -0.064 0.000 2.686 28 R HA 0.636 4.976 4.340 -0.001 0.000 0.283 28 R C -0.638 175.637 176.300 -0.042 0.000 0.978 28 R CA -0.842 55.224 56.100 -0.055 0.000 0.897 28 R CB 1.841 32.107 30.300 -0.056 0.000 1.192 28 R HN 0.970 nan 8.270 nan 0.000 0.457 29 A N 4.563 127.389 122.820 0.010 0.000 2.540 29 A HA 0.025 4.345 4.320 -0.001 0.000 0.264 29 A C 0.204 177.849 177.584 0.102 0.000 1.080 29 A CA -0.117 51.980 52.037 0.100 0.000 0.776 29 A CB -0.382 18.805 19.000 0.311 0.000 1.011 29 A HN 0.602 nan 8.150 nan 0.000 0.514 30 L N 4.049 125.318 121.223 0.076 0.000 2.485 30 L HA 0.401 4.740 4.340 -0.001 0.000 0.275 30 L C 0.925 177.887 176.870 0.154 0.000 1.207 30 L CA 1.263 56.145 54.840 0.071 0.000 0.855 30 L CB 0.431 42.529 42.059 0.064 0.000 1.114 30 L HN 0.830 nan 8.230 nan 0.000 0.485 31 T N 1.922 116.549 114.554 0.121 0.000 2.944 31 T HA 0.453 4.802 4.350 -0.001 0.000 0.284 31 T C 1.318 176.099 174.700 0.136 0.000 1.010 31 T CA -0.212 61.989 62.100 0.168 0.000 1.025 31 T CB 1.207 70.166 68.868 0.152 0.000 1.079 31 T HN 0.783 nan 8.240 nan 0.000 0.516 32 V N 0.796 120.792 119.914 0.137 0.000 2.270 32 V HA 0.063 4.183 4.120 -0.001 0.000 0.245 32 V C 3.017 179.164 176.094 0.087 0.000 1.043 32 V CA 1.774 64.145 62.300 0.120 0.000 1.014 32 V CB -1.989 29.896 31.823 0.103 0.000 0.645 32 V HN 1.064 nan 8.190 nan 0.000 0.447 33 A N 0.315 123.177 122.820 0.070 0.000 1.997 33 A HA -0.284 4.035 4.320 -0.001 0.000 0.221 33 A C 2.122 179.722 177.584 0.026 0.000 1.172 33 A CA 2.377 54.440 52.037 0.043 0.000 0.645 33 A CB -0.688 18.333 19.000 0.034 0.000 0.813 33 A HN 0.772 nan 8.150 nan 0.000 0.454 34 E N -1.117 119.099 120.200 0.026 0.000 2.033 34 E HA -0.099 4.250 4.350 -0.001 0.000 0.189 34 E C 1.989 178.593 176.600 0.008 0.000 0.979 34 E CA 0.981 57.378 56.400 -0.006 0.000 0.802 34 E CB -0.265 29.419 29.700 -0.026 0.000 0.763 34 E HN 0.483 nan 8.360 nan 0.000 0.449 35 L N 1.503 122.758 121.223 0.054 0.000 2.046 35 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 35 L C 2.261 179.171 176.870 0.067 0.000 1.077 35 L CA 1.748 56.633 54.840 0.076 0.000 0.747 35 L CB -0.455 41.696 42.059 0.153 0.000 0.896 35 L HN -0.107 nan 8.230 nan 0.000 0.432 36 R N -0.323 120.222 120.500 0.075 0.000 2.117 36 R HA -0.115 4.224 4.340 -0.001 0.000 0.243 36 R C 2.147 178.469 176.300 0.036 0.000 1.143 36 R CA 1.634 57.773 56.100 0.065 0.000 0.968 36 R CB -0.920 29.415 30.300 0.059 0.000 0.863 36 R HN 0.565 nan 8.270 nan 0.000 0.444 37 G N -0.804 108.006 108.800 0.017 0.000 2.426 37 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.214 37 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.214 37 G C 0.503 175.394 174.900 -0.015 0.000 1.156 37 G CA -0.096 45.002 45.100 -0.002 0.000 0.802 37 G HN 0.291 nan 8.290 nan 0.000 0.534 38 N N 1.478 120.164 118.700 -0.023 0.000 2.605 38 N HA 0.291 5.031 4.740 -0.001 0.000 0.258 38 N C 1.660 177.153 175.510 -0.028 0.000 1.156 38 N CA 0.297 53.322 53.050 -0.042 0.000 1.008 38 N CB 0.909 39.355 38.487 -0.069 0.000 1.354 38 N HN 0.113 nan 8.380 nan 0.000 0.509 39 A N 3.943 126.751 122.820 -0.020 0.000 1.870 39 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 39 A C 1.861 179.434 177.584 -0.018 0.000 1.224 39 A CA 1.826 53.857 52.037 -0.011 0.000 0.650 39 A CB -0.571 18.424 19.000 -0.009 0.000 0.836 39 A HN 0.710 nan 8.150 nan 0.000 0.454 40 E N -0.354 119.828 120.200 -0.030 0.000 2.130 40 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 40 E C 1.950 178.526 176.600 -0.040 0.000 0.998 40 E CA 1.089 57.470 56.400 -0.032 0.000 0.806 40 E CB -0.286 29.387 29.700 -0.045 0.000 0.738 40 E HN 0.586 nan 8.360 nan 0.000 0.459 41 L N 0.737 121.918 121.223 -0.071 0.000 1.994 41 L HA -0.296 4.044 4.340 -0.001 0.000 0.208 41 L C 2.192 179.000 176.870 -0.103 0.000 1.071 41 L CA 1.796 56.566 54.840 -0.116 0.000 0.745 41 L CB -0.392 41.610 42.059 -0.096 0.000 0.892 41 L HN 0.289 nan 8.230 nan 0.000 0.431 42 Q N -0.910 118.858 119.800 -0.054 0.000 2.045 42 Q HA -0.240 4.099 4.340 -0.001 0.000 0.206 42 Q C 1.927 177.912 176.000 -0.025 0.000 0.991 42 Q CA 2.446 58.237 55.803 -0.019 0.000 0.851 42 Q CB -0.498 28.264 28.738 0.041 0.000 0.911 42 Q HN 0.533 nan 8.270 nan 0.000 0.418 43 T N 0.569 115.113 114.554 -0.017 0.000 2.720 43 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 43 T C 1.528 176.189 174.700 -0.064 0.000 1.037 43 T CA 1.567 63.652 62.100 -0.024 0.000 1.144 43 T CB -0.559 68.301 68.868 -0.013 0.000 0.864 43 T HN 0.371 nan 8.240 nan 0.000 0.444 44 Y N 1.584 121.772 120.300 -0.186 0.000 2.165 44 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 44 Y C 1.973 177.703 175.900 -0.283 0.000 1.155 44 Y CA 0.965 58.915 58.100 -0.250 0.000 1.164 44 Y CB -0.506 37.740 38.460 -0.357 0.000 0.978 44 Y HN 0.024 nan 8.280 nan 0.000 0.513 45 L N 0.608 121.638 121.223 -0.321 0.000 2.017 45 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 45 L C 2.561 179.333 176.870 -0.163 0.000 1.073 45 L CA 1.609 56.241 54.840 -0.346 0.000 0.745 45 L CB -1.434 40.425 42.059 -0.334 0.000 0.894 45 L HN 0.215 nan 8.230 nan 0.000 0.432 46 R N 0.000 120.466 120.500 -0.056 0.000 2.133 46 R HA -0.185 4.154 4.340 -0.001 0.000 0.247 46 R C 1.983 178.234 176.300 -0.082 0.000 1.151 46 R CA 1.279 57.376 56.100 -0.004 0.000 0.971 46 R CB -0.391 29.906 30.300 -0.006 0.000 0.866 46 R HN 0.611 nan 8.270 nan 0.000 0.447 47 Q N -0.943 118.745 119.800 -0.188 0.000 2.425 47 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 47 Q C 1.309 177.149 176.000 -0.266 0.000 0.933 47 Q CA 0.385 56.059 55.803 -0.214 0.000 0.939 47 Q CB 0.300 28.896 28.738 -0.236 0.000 1.044 47 Q HN 0.168 nan 8.270 nan 0.000 0.513 48 I N -0.935 119.439 120.570 -0.327 0.000 4.323 48 I HA 0.050 4.220 4.170 -0.001 0.000 0.328 48 I C -0.082 175.982 176.117 -0.088 0.000 1.310 48 I CA 0.531 61.657 61.300 -0.290 0.000 1.186 48 I CB 1.111 38.787 38.000 -0.540 0.000 1.130 48 I HN -0.241 nan 8.210 nan 0.000 0.411 49 T N 6.181 120.739 114.554 0.007 0.000 2.743 49 T HA 0.251 4.600 4.350 -0.001 0.000 0.290 49 T C -2.410 172.386 174.700 0.159 0.000 0.908 49 T CA -0.976 61.261 62.100 0.227 0.000 1.092 49 T CB 0.020 69.147 68.868 0.431 0.000 0.882 49 T HN 0.203 nan 8.240 nan 0.000 0.531 50 P HA 0.147 nan 4.420 nan 0.000 0.271 50 P C 0.619 177.959 177.300 0.067 0.000 1.244 50 P CA -0.384 62.767 63.100 0.085 0.000 0.793 50 P CB 0.534 32.294 31.700 0.101 0.000 0.984 51 G N -0.432 108.358 108.800 -0.016 0.000 2.414 51 G HA2 0.065 4.024 3.960 -0.001 0.000 0.236 51 G HA3 0.065 4.024 3.960 -0.001 0.000 0.236 51 G C -0.428 174.474 174.900 0.004 0.000 1.293 51 G CA -0.463 44.543 45.100 -0.156 0.000 0.869 51 G HN 0.671 nan 8.290 nan 0.000 0.556 52 W N 0.227 121.535 121.300 0.013 0.000 3.834 52 W HA -0.222 4.437 4.660 -0.001 0.000 0.320 52 W C 0.734 177.400 176.519 0.245 0.000 1.201 52 W CA 0.297 57.708 57.345 0.110 0.000 0.701 52 W CB -1.946 27.465 29.460 -0.082 0.000 2.264 52 W HN 0.543 nan 8.180 nan 0.000 1.413 53 S N 0.497 116.322 115.700 0.208 0.000 2.508 53 S HA 0.580 5.049 4.470 -0.001 0.000 0.284 53 S C -0.181 174.090 174.600 -0.549 0.000 1.192 53 S CA -0.711 57.392 58.200 -0.162 0.000 1.070 53 S CB 1.784 64.865 63.200 -0.197 0.000 1.004 53 S HN 0.136 nan 8.310 nan 0.000 0.493 54 I N 3.006 123.148 120.570 -0.713 0.000 2.437 54 I HA 0.506 4.675 4.170 -0.001 0.000 0.298 54 I C -1.538 174.009 176.117 -0.949 0.000 0.984 54 I CA -0.619 60.184 61.300 -0.829 0.000 1.214 54 I CB 0.640 38.063 38.000 -0.962 0.000 1.365 54 I HN 0.502 nan 8.210 nan 0.000 0.469 55 Y N 4.315 124.463 120.300 -0.254 0.000 2.442 55 Y HA 0.664 5.214 4.550 -0.001 0.000 0.344 55 Y C 0.520 176.288 175.900 -0.220 0.000 0.976 55 Y CA -1.188 56.753 58.100 -0.265 0.000 1.040 55 Y CB 1.945 40.112 38.460 -0.489 0.000 1.228 55 Y HN 0.636 nan 8.280 nan 0.000 0.451 56 G N 2.724 111.576 108.800 0.087 0.000 2.372 56 G HA2 0.582 4.542 3.960 -0.001 0.000 0.283 56 G HA3 0.582 4.542 3.960 -0.001 0.000 0.283 56 G C -1.255 173.693 174.900 0.080 0.000 1.177 56 G CA -0.228 44.981 45.100 0.182 0.000 0.842 56 G HN 0.375 nan 8.290 nan 0.000 0.503 57 L N 0.267 121.599 121.223 0.182 0.000 2.303 57 L HA 0.372 4.712 4.340 -0.001 0.000 0.256 57 L C 1.019 178.087 176.870 0.331 0.000 1.034 57 L CA -0.877 54.093 54.840 0.217 0.000 0.832 57 L CB 1.548 43.689 42.059 0.136 0.000 1.403 57 L HN 0.600 nan 8.230 nan 0.000 0.419 58 Y N 0.224 120.668 120.300 0.241 0.000 2.128 58 Y HA -0.202 4.347 4.550 -0.001 0.000 0.284 58 Y C 1.306 177.172 175.900 -0.057 0.000 1.154 58 Y CA 2.030 60.208 58.100 0.129 0.000 1.149 58 Y CB 0.154 38.688 38.460 0.125 0.000 0.976 58 Y HN 0.651 nan 8.280 nan 0.000 0.505 59 D N -0.405 119.939 120.400 -0.094 0.000 2.256 59 D HA 0.115 4.754 4.640 -0.001 0.000 0.279 59 D C 1.242 177.479 176.300 -0.105 0.000 1.209 59 D CA 0.767 54.657 54.000 -0.183 0.000 0.946 59 D CB -0.997 39.791 40.800 -0.020 0.000 0.914 59 D HN 0.339 nan 8.370 nan 0.000 0.278 60 G N -0.350 108.442 108.800 -0.014 0.000 2.468 60 G HA2 0.368 4.327 3.960 -0.001 0.000 0.264 60 G HA3 0.368 4.327 3.960 -0.001 0.000 0.264 60 G C -0.160 174.772 174.900 0.052 0.000 1.460 60 G CA 0.154 45.262 45.100 0.013 0.000 1.060 60 G HN 0.402 nan 8.290 nan 0.000 0.543 61 T N -3.418 111.171 114.554 0.057 0.000 2.930 61 T HA 0.544 4.893 4.350 -0.001 0.000 0.290 61 T C -1.505 173.239 174.700 0.074 0.000 1.052 61 T CA -0.602 61.532 62.100 0.058 0.000 1.017 61 T CB 2.091 70.980 68.868 0.035 0.000 1.137 61 T HN 0.557 nan 8.240 nan 0.000 0.511 62 Y N 1.814 122.063 120.300 -0.085 0.000 2.329 62 Y HA 0.579 5.128 4.550 -0.001 0.000 0.328 62 Y C -1.254 174.626 175.900 -0.032 0.000 0.992 62 Y CA -1.510 56.587 58.100 -0.005 0.000 1.151 62 Y CB 0.880 39.381 38.460 0.069 0.000 1.150 62 Y HN 0.821 nan 8.280 nan 0.000 0.450 63 L N 4.568 125.457 121.223 -0.556 0.000 2.312 63 L HA 0.828 5.168 4.340 -0.001 0.000 0.281 63 L C 0.848 177.439 176.870 -0.465 0.000 1.070 63 L CA -1.000 53.524 54.840 -0.527 0.000 0.805 63 L CB 0.911 42.646 42.059 -0.539 0.000 1.174 63 L HN 0.799 nan 8.230 nan 0.000 0.434 64 G N 1.508 110.244 108.800 -0.107 0.000 2.474 64 G HA2 0.107 4.067 3.960 -0.001 0.000 0.233 64 G HA3 0.107 4.067 3.960 -0.001 0.000 0.233 64 G C 0.761 175.661 174.900 0.001 0.000 1.278 64 G CA -0.234 44.919 45.100 0.088 0.000 0.861 64 G HN 0.917 nan 8.290 nan 0.000 0.567 65 Q N 1.544 121.334 119.800 -0.015 0.000 2.325 65 Q HA -0.173 4.167 4.340 -0.001 0.000 0.211 65 Q C 2.327 178.183 176.000 -0.239 0.000 0.988 65 Q CA 2.012 57.760 55.803 -0.091 0.000 0.887 65 Q CB -0.888 27.820 28.738 -0.051 0.000 0.915 65 Q HN 0.637 nan 8.270 nan 0.000 0.440 66 A N -0.143 122.419 122.820 -0.429 0.000 2.019 66 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 66 A C 1.101 178.085 177.584 -1.001 0.000 1.164 66 A CA 0.975 52.408 52.037 -1.008 0.000 0.644 66 A CB -0.624 17.226 19.000 -1.918 0.000 0.805 66 A HN 0.493 nan 8.150 nan 0.000 0.449 67 Y N -0.865 119.155 120.300 -0.466 0.000 2.470 67 Y HA 0.360 4.910 4.550 -0.001 0.000 0.284 67 Y C 1.777 177.581 175.900 -0.160 0.000 1.188 67 Y CA 0.370 58.365 58.100 -0.175 0.000 1.269 67 Y CB 0.084 38.513 38.460 -0.052 0.000 1.094 67 Y HN 0.430 nan 8.280 nan 0.000 0.518 68 G N -0.702 108.048 108.800 -0.084 0.000 2.176 68 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.232 68 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.232 68 G C 0.651 175.505 174.900 -0.077 0.000 0.986 68 G CA -0.033 45.025 45.100 -0.069 0.000 0.643 68 G HN 1.028 nan 8.290 nan 0.000 0.522 69 G N -0.490 108.237 108.800 -0.121 0.000 2.460 69 G HA2 0.084 4.043 3.960 -0.001 0.000 0.259 69 G HA3 0.084 4.043 3.960 -0.001 0.000 0.259 69 G C -0.272 174.439 174.900 -0.315 0.000 0.959 69 G CA 0.393 45.344 45.100 -0.250 0.000 1.330 69 G HN 1.235 nan 8.290 nan 0.000 0.451 70 I N 2.292 122.589 120.570 -0.455 0.000 2.608 70 I HA 0.445 4.614 4.170 -0.001 0.000 0.295 70 I C 0.671 176.679 176.117 -0.182 0.000 1.049 70 I CA -1.639 59.516 61.300 -0.243 0.000 1.063 70 I CB 1.998 39.938 38.000 -0.100 0.000 1.248 70 I HN 0.328 nan 8.210 nan 0.000 0.424 71 I N 5.963 126.573 120.570 0.067 0.000 2.260 71 I HA 0.156 4.326 4.170 -0.001 0.000 0.297 71 I C 0.550 176.711 176.117 0.074 0.000 1.143 71 I CA -0.130 61.280 61.300 0.184 0.000 1.271 71 I CB -0.060 38.073 38.000 0.222 0.000 1.461 71 I HN 0.289 nan 8.210 nan 0.000 0.530 72 K N 5.453 125.874 120.400 0.034 0.000 2.183 72 K HA 0.192 4.511 4.320 -0.001 0.000 0.274 72 K C -0.058 176.555 176.600 0.022 0.000 1.009 72 K CA -0.677 55.614 56.287 0.007 0.000 0.888 72 K CB 1.095 33.577 32.500 -0.031 0.000 1.078 72 K HN 0.383 nan 8.250 nan 0.000 0.459 73 D N 1.411 121.820 120.400 0.016 0.000 2.232 73 D HA 0.283 4.923 4.640 -0.001 0.000 0.242 73 D C -0.435 175.860 176.300 -0.009 0.000 1.330 73 D CA 0.782 54.787 54.000 0.008 0.000 0.954 73 D CB 0.794 41.596 40.800 0.002 0.000 1.202 73 D HN 0.752 nan 8.370 nan 0.000 0.530 74 A N -0.445 122.355 122.820 -0.033 0.000 2.586 74 A HA 0.312 4.631 4.320 -0.001 0.000 0.303 74 A C -2.860 174.656 177.584 -0.114 0.000 0.915 74 A CA -0.970 51.030 52.037 -0.061 0.000 0.626 74 A CB 0.427 19.398 19.000 -0.049 0.000 1.331 74 A HN 0.347 nan 8.150 nan 0.000 0.424 75 P HA 0.412 nan 4.420 nan 0.000 0.276 75 P C -2.718 174.372 177.300 -0.351 0.000 1.244 75 P CA -1.242 61.737 63.100 -0.202 0.000 0.801 75 P CB 0.081 31.687 31.700 -0.157 0.000 1.006 76 P HA -0.128 nan 4.420 nan 0.000 0.257 76 P C 0.920 177.762 177.300 -0.764 0.000 1.162 76 P CA 1.370 63.936 63.100 -0.890 0.000 0.762 76 P CB -0.559 30.735 31.700 -0.677 0.000 0.753 77 G N 3.074 111.211 108.800 -1.105 0.000 2.179 77 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.257 77 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.257 77 G C 0.958 175.328 174.900 -0.883 0.000 1.010 77 G CA 0.401 44.574 45.100 -1.546 0.000 0.736 77 G HN 0.739 nan 8.290 nan 0.000 0.513 78 A N -0.049 122.437 122.820 -0.556 0.000 1.878 78 A HA 0.473 4.792 4.320 -0.001 0.000 0.213 78 A C 2.646 180.132 177.584 -0.163 0.000 1.192 78 A CA 1.765 53.631 52.037 -0.285 0.000 0.619 78 A CB -0.732 18.142 19.000 -0.210 0.000 0.837 78 A HN 1.528 nan 8.150 nan 0.000 0.446 79 G N -1.367 107.381 108.800 -0.087 0.000 2.653 79 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.212 79 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.212 79 G C 0.922 176.043 174.900 0.368 0.000 1.138 79 G CA 0.500 45.701 45.100 0.169 0.000 0.782 79 G HN 0.343 nan 8.290 nan 0.000 0.535 80 F N 1.315 121.265 119.950 -0.000 0.000 2.407 80 F HA 0.072 4.598 4.527 -0.001 0.000 0.299 80 F C 2.667 178.493 175.800 0.045 0.000 1.097 80 F CA -0.651 57.378 58.000 0.048 0.000 1.422 80 F CB -0.598 38.426 39.000 0.040 0.000 1.067 80 F HN 0.297 nan 8.300 nan 0.000 0.539 81 I N -2.322 118.264 120.570 0.027 0.000 2.315 81 I HA -0.269 3.901 4.170 -0.001 0.000 0.251 81 I C 0.417 176.487 176.117 -0.078 0.000 1.125 81 I CA 1.137 62.326 61.300 -0.185 0.000 1.392 81 I CB -1.203 36.504 38.000 -0.488 0.000 1.065 81 I HN -0.153 nan 8.210 nan 0.000 0.424 82 Y N 0.936 121.395 120.300 0.265 0.000 2.335 82 Y HA 0.366 4.916 4.550 -0.001 0.000 0.323 82 Y C 1.742 177.739 175.900 0.162 0.000 1.224 82 Y CA -0.879 57.361 58.100 0.234 0.000 1.241 82 Y CB 0.462 38.973 38.460 0.084 0.000 1.235 82 Y HN -0.127 nan 8.280 nan 0.000 0.492 83 R N 0.442 120.971 120.500 0.047 0.000 2.070 83 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 83 R C -0.060 176.061 176.300 -0.299 0.000 1.138 83 R CA 1.135 56.796 56.100 -0.732 0.000 0.936 83 R CB 0.021 30.043 30.300 -0.464 0.000 0.839 83 R HN 0.622 nan 8.270 nan 0.000 0.429 84 E N 1.779 121.983 120.200 0.006 0.000 2.328 84 E HA 0.051 4.400 4.350 -0.001 0.000 0.265 84 E C -1.009 175.684 176.600 0.154 0.000 1.057 84 E CA 0.498 56.996 56.400 0.163 0.000 0.916 84 E CB 1.406 31.405 29.700 0.498 0.000 0.993 84 E HN 0.245 nan 8.360 nan 0.000 0.446 85 T N 3.719 118.316 114.554 0.071 0.000 2.848 85 T HA 0.363 4.712 4.350 -0.001 0.000 0.285 85 T C -0.176 174.605 174.700 0.135 0.000 0.995 85 T CA -0.672 61.449 62.100 0.035 0.000 0.970 85 T CB 0.482 69.289 68.868 -0.101 0.000 0.976 85 T HN 0.109 nan 8.240 nan 0.000 0.441 86 F N 2.187 122.087 119.950 -0.083 0.000 2.471 86 F HA 0.385 4.911 4.527 -0.001 0.000 0.365 86 F C 0.679 176.298 175.800 -0.301 0.000 1.095 86 F CA -1.682 56.157 58.000 -0.269 0.000 1.174 86 F CB -0.436 38.452 39.000 -0.187 0.000 1.105 86 F HN 0.509 nan 8.300 nan 0.000 0.535 87 c N 5.438 123.878 118.600 -0.267 0.000 2.562 87 c HA 0.836 5.406 4.570 -0.001 0.000 0.332 87 c C 0.167 174.037 174.090 -0.367 0.000 1.201 87 c CA -1.005 55.180 56.329 -0.240 0.000 1.803 87 c CB 1.577 43.978 42.510 -0.182 0.000 2.328 87 c HN 0.754 nan 8.230 nan 0.000 0.500 88 I N -0.332 120.102 120.570 -0.226 0.000 2.730 88 I HA 0.677 4.846 4.170 -0.001 0.000 0.298 88 I C -0.019 176.042 176.117 -0.092 0.000 1.089 88 I CA -0.175 61.004 61.300 -0.201 0.000 1.041 88 I CB 2.223 40.111 38.000 -0.186 0.000 1.235 88 I HN 0.704 nan 8.210 nan 0.000 0.423 89 T N 0.554 115.080 114.554 -0.048 0.000 2.907 89 T HA 0.221 4.570 4.350 -0.001 0.000 0.298 89 T C 1.144 175.910 174.700 0.109 0.000 1.017 89 T CA 0.079 62.192 62.100 0.021 0.000 1.118 89 T CB 1.002 69.893 68.868 0.039 0.000 0.948 89 T HN 0.831 nan 8.240 nan 0.000 0.531 90 T N -0.119 114.515 114.554 0.132 0.000 3.113 90 T HA 0.189 4.538 4.350 -0.001 0.000 0.256 90 T C 0.607 175.498 174.700 0.318 0.000 1.131 90 T CA -0.224 62.011 62.100 0.224 0.000 1.074 90 T CB -0.356 68.592 68.868 0.134 0.000 0.944 90 T HN 0.699 nan 8.240 nan 0.000 0.516 91 I N 1.422 122.162 120.570 0.283 0.000 2.330 91 I HA 0.495 4.664 4.170 -0.001 0.000 0.289 91 I C -1.430 174.825 176.117 0.229 0.000 1.001 91 I CA -1.660 59.800 61.300 0.266 0.000 1.193 91 I CB 1.084 39.255 38.000 0.286 0.000 1.345 91 I HN 0.107 nan 8.210 nan 0.000 0.461 92 Y N 8.296 128.556 120.300 -0.067 0.000 2.328 92 Y HA 0.429 4.978 4.550 -0.001 0.000 0.337 92 Y C -0.549 175.308 175.900 -0.073 0.000 0.966 92 Y CA -1.253 56.841 58.100 -0.009 0.000 1.136 92 Y CB 0.951 39.447 38.460 0.061 0.000 1.170 92 Y HN 0.384 nan 8.280 nan 0.000 0.470 93 K N 5.643 125.871 120.400 -0.287 0.000 2.171 93 K HA 0.090 4.410 4.320 -0.001 0.000 0.274 93 K C 0.992 177.189 176.600 -0.672 0.000 1.110 93 K CA 0.221 56.304 56.287 -0.340 0.000 0.952 93 K CB 0.428 32.834 32.500 -0.157 0.000 1.309 93 K HN 0.861 nan 8.250 nan 0.000 0.414 94 T N 0.623 114.795 114.554 -0.637 0.000 2.737 94 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 94 T C 1.429 175.943 174.700 -0.310 0.000 1.040 94 T CA 1.728 63.490 62.100 -0.563 0.000 1.142 94 T CB -0.035 68.698 68.868 -0.224 0.000 0.861 94 T HN 0.861 nan 8.240 nan 0.000 0.456 95 G N 0.252 108.929 108.800 -0.205 0.000 2.268 95 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.240 95 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.240 95 G C 0.149 175.011 174.900 -0.063 0.000 1.010 95 G CA 0.158 45.192 45.100 -0.109 0.000 0.618 95 G HN 0.537 nan 8.290 nan 0.000 0.516 96 Q N 1.818 121.578 119.800 -0.066 0.000 2.386 96 Q HA 0.250 4.589 4.340 -0.001 0.000 0.282 96 Q C -1.785 174.207 176.000 -0.013 0.000 1.050 96 Q CA -0.395 55.389 55.803 -0.031 0.000 0.918 96 Q CB 0.780 29.490 28.738 -0.046 0.000 1.266 96 Q HN 0.398 nan 8.270 nan 0.000 0.423 97 P HA 0.081 nan 4.420 nan 0.000 0.275 97 P C -1.385 175.943 177.300 0.047 0.000 1.227 97 P CA -0.176 62.937 63.100 0.022 0.000 0.781 97 P CB 0.605 32.316 31.700 0.018 0.000 0.906 98 A N 2.456 125.305 122.820 0.048 0.000 2.505 98 A HA 0.472 4.792 4.320 -0.001 0.000 0.271 98 A C 0.418 178.038 177.584 0.060 0.000 1.112 98 A CA 0.418 52.504 52.037 0.081 0.000 0.781 98 A CB -1.208 17.855 19.000 0.104 0.000 1.059 98 A HN 0.772 nan 8.150 nan 0.000 0.508 99 A N 2.756 125.616 122.820 0.067 0.000 2.605 99 A HA 0.570 4.889 4.320 -0.001 0.000 0.294 99 A C -0.903 176.613 177.584 -0.113 0.000 1.062 99 A CA -0.562 51.442 52.037 -0.056 0.000 0.682 99 A CB 0.642 19.548 19.000 -0.157 0.000 1.278 99 A HN 0.803 nan 8.150 nan 0.000 0.410 100 D N 0.327 120.628 120.400 -0.165 0.000 2.371 100 D HA 0.494 5.133 4.640 -0.001 0.000 0.256 100 D C -0.297 175.872 176.300 -0.219 0.000 1.193 100 D CA 1.054 54.990 54.000 -0.106 0.000 0.881 100 D CB 0.161 40.878 40.800 -0.137 0.000 1.143 100 D HN 0.514 nan 8.370 nan 0.000 0.473 101 H N 1.780 120.869 119.070 0.032 0.000 2.768 101 H HA 0.562 5.117 4.556 -0.001 0.000 0.371 101 H C -0.981 174.285 175.328 -0.104 0.000 1.151 101 H CA -0.801 55.189 56.048 -0.097 0.000 1.165 101 H CB 1.249 30.913 29.762 -0.163 0.000 1.722 101 H HN 0.430 nan 8.280 nan 0.000 0.543 102 Y N -0.997 119.017 120.300 -0.477 0.000 2.624 102 Y HA 0.636 5.186 4.550 -0.001 0.000 0.334 102 Y C -2.294 172.976 175.900 -1.050 0.000 1.155 102 Y CA -1.505 56.233 58.100 -0.603 0.000 1.046 102 Y CB 0.912 39.313 38.460 -0.097 0.000 1.316 102 Y HN 0.535 nan 8.280 nan 0.000 0.457 103 Y N 0.791 121.093 120.300 0.003 0.000 2.457 103 Y HA 0.697 5.246 4.550 -0.001 0.000 0.343 103 Y C -0.181 175.720 175.900 0.001 0.000 0.994 103 Y CA -0.955 57.111 58.100 -0.058 0.000 1.031 103 Y CB 2.516 40.947 38.460 -0.048 0.000 1.246 103 Y HN 0.818 nan 8.280 nan 0.000 0.449 104 S N 1.268 117.040 115.700 0.120 0.000 2.704 104 S HA 0.643 5.112 4.470 -0.001 0.000 0.305 104 S C -0.153 174.489 174.600 0.070 0.000 1.107 104 S CA -0.931 57.321 58.200 0.086 0.000 0.993 104 S CB 1.718 64.984 63.200 0.110 0.000 1.110 104 S HN 0.630 nan 8.310 nan 0.000 0.534 105 K N -1.267 119.160 120.400 0.045 0.000 3.446 105 K HA -0.116 4.203 4.320 -0.001 0.000 0.312 105 K C 0.194 176.826 176.600 0.053 0.000 1.329 105 K CA 1.003 57.316 56.287 0.043 0.000 0.935 105 K CB -2.828 29.698 32.500 0.043 0.000 1.281 105 K HN 1.041 nan 8.250 nan 0.000 0.457 106 V N -1.897 118.056 119.914 0.064 0.000 3.134 106 V HA 0.781 4.901 4.120 -0.001 0.000 0.313 106 V C 0.641 176.820 176.094 0.141 0.000 1.069 106 V CA -0.217 62.148 62.300 0.108 0.000 1.048 106 V CB 1.960 33.874 31.823 0.152 0.000 1.119 106 V HN 0.182 nan 8.190 nan 0.000 0.461 107 T N 1.082 115.751 114.554 0.192 0.000 2.916 107 T HA 0.820 5.170 4.350 -0.001 0.000 0.292 107 T C -0.209 174.657 174.700 0.277 0.000 1.064 107 T CA -0.076 62.133 62.100 0.183 0.000 1.011 107 T CB 1.619 70.530 68.868 0.071 0.000 1.152 107 T HN 1.367 nan 8.240 nan 0.000 0.510 108 A N 1.801 124.751 122.820 0.217 0.000 2.290 108 A HA 0.812 5.131 4.320 -0.001 0.000 0.310 108 A C 0.419 177.999 177.584 -0.007 0.000 1.202 108 A CA -0.498 51.533 52.037 -0.011 0.000 0.837 108 A CB 0.075 19.179 19.000 0.172 0.000 1.139 108 A HN 1.060 nan 8.150 nan 0.000 0.509 109 T N -1.090 113.373 114.554 -0.150 0.000 2.762 109 T HA 0.664 5.013 4.350 -0.001 0.000 0.301 109 T C -0.302 174.365 174.700 -0.055 0.000 1.299 109 T CA -0.988 61.112 62.100 0.001 0.000 1.005 109 T CB 0.816 69.654 68.868 -0.051 0.000 1.377 109 T HN 0.890 nan 8.240 nan 0.000 0.504 110 R N 0.493 121.022 120.500 0.049 0.000 3.209 110 R HA -0.108 4.232 4.340 -0.001 0.000 0.252 110 R C -0.436 175.916 176.300 0.088 0.000 0.958 110 R CA 0.017 56.165 56.100 0.080 0.000 0.651 110 R CB -1.972 28.369 30.300 0.068 0.000 1.142 110 R HN 0.621 nan 8.270 nan 0.000 0.441 111 L N 1.672 122.879 121.223 -0.027 0.000 2.499 111 L HA 0.093 4.433 4.340 -0.001 0.000 0.273 111 L C 0.452 177.281 176.870 -0.070 0.000 1.195 111 L CA 0.134 54.888 54.840 -0.142 0.000 0.882 111 L CB 0.203 42.041 42.059 -0.368 0.000 1.133 111 L HN 0.194 nan 8.230 nan 0.000 0.483 112 L N 3.965 125.128 121.223 -0.099 0.000 2.401 112 L HA 0.931 5.271 4.340 -0.001 0.000 0.266 112 L C -0.962 175.811 176.870 -0.161 0.000 0.991 112 L CA -0.692 54.035 54.840 -0.189 0.000 0.818 112 L CB 1.818 43.586 42.059 -0.486 0.000 1.321 112 L HN 0.561 nan 8.230 nan 0.000 0.413 113 A N 2.786 125.523 122.820 -0.139 0.000 2.437 113 A HA 0.838 5.157 4.320 -0.001 0.000 0.293 113 A C -0.529 176.996 177.584 -0.099 0.000 1.038 113 A CA -0.327 51.651 52.037 -0.098 0.000 0.708 113 A CB 1.178 20.146 19.000 -0.053 0.000 1.251 113 A HN 0.836 nan 8.150 nan 0.000 0.409 114 S N 0.411 116.049 115.700 -0.104 0.000 2.623 114 S HA 0.483 4.952 4.470 -0.001 0.000 0.278 114 S C 1.273 175.816 174.600 -0.096 0.000 1.148 114 S CA 0.217 58.355 58.200 -0.104 0.000 1.028 114 S CB 0.832 63.960 63.200 -0.120 0.000 1.145 114 S HN 0.751 nan 8.310 nan 0.000 0.523 115 T N 1.469 115.953 114.554 -0.116 0.000 2.837 115 T HA 0.112 4.461 4.350 -0.001 0.000 0.248 115 T C 0.377 174.945 174.700 -0.220 0.000 1.033 115 T CA 0.779 62.804 62.100 -0.125 0.000 1.150 115 T CB -0.288 68.517 68.868 -0.105 0.000 0.865 115 T HN 0.314 nan 8.240 nan 0.000 0.425 116 N N 1.367 119.861 118.700 -0.344 0.000 2.699 116 N HA 0.445 5.185 4.740 -0.001 0.000 0.317 116 N C -0.882 174.254 175.510 -0.623 0.000 1.661 116 N CA -0.089 52.503 53.050 -0.763 0.000 0.979 116 N CB 1.034 39.048 38.487 -0.788 0.000 1.329 116 N HN 0.141 nan 8.380 nan 0.000 0.497 117 S N -0.390 115.126 115.700 -0.307 0.000 2.998 117 S HA 0.501 4.970 4.470 -0.001 0.000 0.323 117 S C -0.808 173.758 174.600 -0.057 0.000 1.141 117 S CA -0.792 57.321 58.200 -0.145 0.000 0.873 117 S CB 0.981 64.099 63.200 -0.137 0.000 1.315 117 S HN 0.321 nan 8.310 nan 0.000 0.637 118 R N 0.868 121.299 120.500 -0.116 0.000 2.679 118 R HA 0.459 4.798 4.340 -0.001 0.000 0.269 118 R C -0.621 175.640 176.300 -0.065 0.000 1.076 118 R CA -0.456 55.575 56.100 -0.115 0.000 1.160 118 R CB -0.239 29.885 30.300 -0.294 0.000 1.054 118 R HN 0.404 nan 8.270 nan 0.000 0.507 119 L N 1.207 122.443 121.223 0.022 0.000 2.295 119 L HA 0.448 4.787 4.340 -0.001 0.000 0.285 119 L C -1.210 175.669 176.870 0.015 0.000 1.035 119 L CA -0.322 54.545 54.840 0.045 0.000 0.806 119 L CB 1.347 43.517 42.059 0.186 0.000 1.214 119 L HN 0.816 nan 8.230 nan 0.000 0.426 120 c N 3.121 121.709 118.600 -0.020 0.000 3.044 120 c HA 1.028 5.598 4.570 -0.001 0.000 0.315 120 c C -0.093 174.005 174.090 0.014 0.000 1.320 120 c CA -0.337 56.013 56.329 0.034 0.000 1.582 120 c CB 1.352 43.918 42.510 0.095 0.000 2.039 120 c HN 1.162 nan 8.230 nan 0.000 0.466 121 A N 0.169 122.975 122.820 -0.023 0.000 2.604 121 A HA 0.760 5.079 4.320 -0.001 0.000 0.295 121 A C -1.747 175.494 177.584 -0.573 0.000 1.067 121 A CA -0.291 51.573 52.037 -0.288 0.000 0.683 121 A CB 0.893 19.599 19.000 -0.490 0.000 1.281 121 A HN 0.763 nan 8.150 nan 0.000 0.407 122 V N 1.668 121.187 119.914 -0.660 0.000 2.370 122 V HA 0.469 4.589 4.120 -0.001 0.000 0.283 122 V C -1.078 174.554 176.094 -0.770 0.000 1.023 122 V CA -0.159 61.650 62.300 -0.818 0.000 0.857 122 V CB 0.654 32.016 31.823 -0.769 0.000 0.985 122 V HN 0.630 nan 8.190 nan 0.000 0.443 123 F N 4.145 123.924 119.950 -0.286 0.000 2.411 123 F HA 0.550 5.076 4.527 -0.001 0.000 0.355 123 F C 0.223 175.927 175.800 -0.161 0.000 1.117 123 F CA -0.557 57.351 58.000 -0.153 0.000 1.139 123 F CB 1.497 40.446 39.000 -0.086 0.000 1.120 123 F HN 0.170 nan 8.300 nan 0.000 0.493 124 V N 4.523 124.465 119.914 0.047 0.000 2.448 124 V HA 0.482 4.601 4.120 -0.001 0.000 0.295 124 V C -0.137 175.979 176.094 0.037 0.000 1.025 124 V CA -1.059 61.243 62.300 0.003 0.000 0.859 124 V CB 1.722 33.524 31.823 -0.034 0.000 0.988 124 V HN 0.661 nan 8.190 nan 0.000 0.431 125 R N 3.229 123.745 120.500 0.026 0.000 2.346 125 R HA 0.340 4.679 4.340 -0.001 0.000 0.311 125 R C 0.158 176.470 176.300 0.019 0.000 0.983 125 R CA -0.310 55.809 56.100 0.032 0.000 0.880 125 R CB 0.731 31.053 30.300 0.037 0.000 1.100 125 R HN 1.020 nan 8.270 nan 0.000 0.453 126 D N 2.744 123.155 120.400 0.019 0.000 2.764 126 D HA -0.253 4.387 4.640 -0.001 0.000 0.225 126 D C 0.730 177.036 176.300 0.009 0.000 1.190 126 D CA 1.444 55.452 54.000 0.013 0.000 0.612 126 D CB -1.125 39.684 40.800 0.015 0.000 1.024 126 D HN 0.938 nan 8.370 nan 0.000 0.411 127 G N -0.814 107.990 108.800 0.006 0.000 2.397 127 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.211 127 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.211 127 G C 0.133 175.036 174.900 0.005 0.000 1.077 127 G CA 0.104 45.207 45.100 0.004 0.000 0.649 127 G HN 0.984 nan 8.290 nan 0.000 0.511 128 Q N 1.735 121.539 119.800 0.007 0.000 2.296 128 Q HA 0.582 4.921 4.340 -0.001 0.000 0.262 128 Q C 0.399 176.397 176.000 -0.004 0.000 0.981 128 Q CA 0.212 56.020 55.803 0.008 0.000 0.905 128 Q CB 1.197 29.942 28.738 0.011 0.000 1.186 128 Q HN 0.918 nan 8.270 nan 0.000 0.399 129 S N 2.126 117.825 115.700 -0.002 0.000 2.549 129 S HA 0.142 4.612 4.470 -0.001 0.000 0.283 129 S C 0.563 175.127 174.600 -0.061 0.000 1.320 129 S CA -0.702 57.465 58.200 -0.055 0.000 1.058 129 S CB 1.245 64.429 63.200 -0.026 0.000 0.882 129 S HN 0.565 nan 8.310 nan 0.000 0.498 130 V N 2.841 122.684 119.914 -0.118 0.000 2.602 130 V HA 0.437 4.557 4.120 -0.001 0.000 0.235 130 V C 0.424 176.376 176.094 -0.237 0.000 1.087 130 V CA 0.441 62.657 62.300 -0.140 0.000 1.117 130 V CB -0.372 31.385 31.823 -0.110 0.000 0.820 130 V HN 0.860 nan 8.190 nan 0.000 0.490 131 I N -1.224 119.194 120.570 -0.254 0.000 3.102 131 I HA 0.722 4.892 4.170 -0.001 0.000 0.310 131 I C -0.286 175.685 176.117 -0.243 0.000 1.246 131 I CA -0.260 60.897 61.300 -0.240 0.000 0.979 131 I CB 2.001 39.857 38.000 -0.241 0.000 1.267 131 I HN 0.157 nan 8.210 nan 0.000 0.451 132 G N 3.335 112.011 108.800 -0.206 0.000 2.415 132 G HA2 0.826 4.785 3.960 -0.001 0.000 0.327 132 G HA3 0.826 4.785 3.960 -0.001 0.000 0.327 132 G C -1.621 173.390 174.900 0.185 0.000 1.182 132 G CA -0.298 44.702 45.100 -0.167 0.000 0.924 132 G HN 0.842 nan 8.290 nan 0.000 0.470 133 A N 0.549 123.542 122.820 0.289 0.000 2.435 133 A HA 0.801 5.120 4.320 -0.001 0.000 0.304 133 A C -0.603 177.142 177.584 0.268 0.000 1.064 133 A CA -0.538 51.719 52.037 0.367 0.000 0.727 133 A CB 1.388 20.682 19.000 0.490 0.000 1.284 133 A HN 0.978 nan 8.150 nan 0.000 0.415 134 c N 0.075 118.810 118.600 0.225 0.000 3.044 134 c HA 1.000 5.569 4.570 -0.001 0.000 0.315 134 c C 0.079 174.209 174.090 0.067 0.000 1.320 134 c CA 0.093 56.456 56.329 0.055 0.000 1.582 134 c CB 1.763 44.128 42.510 -0.240 0.000 2.039 134 c HN 1.506 nan 8.230 nan 0.000 0.466 135 A N 1.164 124.024 122.820 0.067 0.000 2.480 135 A HA 0.740 5.059 4.320 -0.001 0.000 0.289 135 A C -0.899 176.837 177.584 0.253 0.000 1.044 135 A CA -0.071 52.087 52.037 0.203 0.000 0.761 135 A CB 1.228 20.393 19.000 0.276 0.000 1.289 135 A HN 1.031 nan 8.150 nan 0.000 0.401 136 S N 3.777 119.548 115.700 0.118 0.000 2.557 136 S HA 0.764 5.234 4.470 -0.001 0.000 0.291 136 S C -2.507 171.967 174.600 -0.210 0.000 1.116 136 S CA -1.347 56.801 58.200 -0.086 0.000 0.992 136 S CB 1.899 65.112 63.200 0.022 0.000 1.028 136 S HN 0.450 nan 8.310 nan 0.000 0.484 137 P HA 0.158 nan 4.420 nan 0.000 0.256 137 P C -0.301 176.658 177.300 -0.567 0.000 1.335 137 P CA 0.220 62.943 63.100 -0.628 0.000 0.808 137 P CB -0.397 30.710 31.700 -0.989 0.000 1.305 138 Y N 0.474 120.696 120.300 -0.130 0.000 2.638 138 Y HA 0.216 4.766 4.550 -0.001 0.000 0.275 138 Y C 1.241 177.129 175.900 -0.021 0.000 1.122 138 Y CA -0.241 57.816 58.100 -0.073 0.000 1.266 138 Y CB 0.490 38.896 38.460 -0.089 0.000 1.317 138 Y HN 0.020 nan 8.280 nan 0.000 0.501 139 E N -0.422 119.880 120.200 0.170 0.000 2.408 139 E HA 0.639 4.989 4.350 -0.001 0.000 0.275 139 E C -0.550 176.143 176.600 0.154 0.000 0.935 139 E CA -1.079 55.404 56.400 0.139 0.000 0.775 139 E CB 2.735 32.511 29.700 0.128 0.000 1.277 139 E HN 0.131 nan 8.360 nan 0.000 0.455 140 G N 0.908 109.811 108.800 0.172 0.000 2.528 140 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.681 140 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.681 140 G C -0.096 174.944 174.900 0.233 0.000 1.340 140 G CA -0.351 44.883 45.100 0.224 0.000 0.855 140 G HN 0.476 nan 8.290 nan 0.000 0.649 141 R N -0.129 120.545 120.500 0.290 0.000 2.241 141 R HA -0.042 4.298 4.340 -0.001 0.000 0.224 141 R C 0.340 176.915 176.300 0.458 0.000 1.101 141 R CA 1.220 57.530 56.100 0.350 0.000 0.995 141 R CB -0.105 30.446 30.300 0.418 0.000 0.870 141 R HN 0.551 nan 8.270 nan 0.000 0.463 142 Y N -0.032 120.328 120.300 0.099 0.000 2.713 142 Y HA 0.172 4.722 4.550 -0.001 0.000 0.269 142 Y C 1.048 177.008 175.900 0.100 0.000 1.106 142 Y CA -0.862 57.294 58.100 0.094 0.000 1.174 142 Y CB 0.065 38.592 38.460 0.111 0.000 1.186 142 Y HN 0.022 nan 8.280 nan 0.000 0.555 143 R N -1.153 119.477 120.500 0.217 0.000 2.293 143 R HA -0.082 4.257 4.340 -0.001 0.000 0.219 143 R C 0.447 176.818 176.300 0.119 0.000 1.091 143 R CA 1.869 58.055 56.100 0.143 0.000 1.004 143 R CB -0.134 30.215 30.300 0.081 0.000 0.865 143 R HN 0.078 nan 8.270 nan 0.000 0.469 144 D N 0.404 120.867 120.400 0.105 0.000 2.333 144 D HA 0.046 4.685 4.640 -0.001 0.000 0.208 144 D C 1.540 177.895 176.300 0.092 0.000 0.984 144 D CA 0.773 54.817 54.000 0.073 0.000 0.873 144 D CB 0.130 40.948 40.800 0.029 0.000 0.935 144 D HN 0.370 nan 8.370 nan 0.000 0.521 145 M N -0.355 119.325 119.600 0.133 0.000 2.556 145 M HA -0.022 4.458 4.480 -0.001 0.000 0.245 145 M C 1.757 178.127 176.300 0.117 0.000 1.128 145 M CA 0.054 55.427 55.300 0.123 0.000 1.069 145 M CB 0.031 32.735 32.600 0.173 0.000 1.469 145 M HN -0.019 nan 8.290 nan 0.000 0.494 146 Y N 2.101 122.436 120.300 0.057 0.000 1.993 146 Y HA -0.374 4.175 4.550 -0.001 0.000 0.267 146 Y C 2.079 177.993 175.900 0.022 0.000 1.155 146 Y CA 2.197 60.318 58.100 0.035 0.000 1.105 146 Y CB -0.547 37.908 38.460 -0.008 0.000 0.960 146 Y HN 0.239 nan 8.280 nan 0.000 0.486 147 D N -0.067 120.303 120.400 -0.051 0.000 2.170 147 D HA -0.291 4.349 4.640 -0.001 0.000 0.193 147 D C 2.072 178.269 176.300 -0.172 0.000 1.004 147 D CA 1.627 55.548 54.000 -0.133 0.000 0.860 147 D CB -0.176 40.648 40.800 0.040 0.000 0.931 147 D HN 0.548 nan 8.370 nan 0.000 0.448 148 A N 0.716 123.480 122.820 -0.093 0.000 1.825 148 A HA -0.109 4.210 4.320 -0.001 0.000 0.214 148 A C 2.493 180.025 177.584 -0.087 0.000 1.206 148 A CA 0.859 52.857 52.037 -0.064 0.000 0.609 148 A CB -1.010 17.980 19.000 -0.018 0.000 0.851 148 A HN 0.237 nan 8.150 nan 0.000 0.445 149 L N 0.096 121.274 121.223 -0.076 0.000 2.089 149 L HA -0.301 4.038 4.340 -0.001 0.000 0.213 149 L C 2.767 179.577 176.870 -0.100 0.000 1.079 149 L CA 2.086 56.896 54.840 -0.051 0.000 0.758 149 L CB -0.643 41.416 42.059 -0.000 0.000 0.891 149 L HN 0.634 nan 8.230 nan 0.000 0.433 150 R N 0.393 120.722 120.500 -0.285 0.000 2.091 150 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 150 R C 2.170 178.413 176.300 -0.094 0.000 1.136 150 R CA 1.405 57.318 56.100 -0.312 0.000 0.959 150 R CB -0.746 29.068 30.300 -0.809 0.000 0.856 150 R HN 0.199 nan 8.270 nan 0.000 0.437 151 R N -0.062 120.376 120.500 -0.103 0.000 2.091 151 R HA -0.102 4.237 4.340 -0.001 0.000 0.238 151 R C 2.148 178.474 176.300 0.042 0.000 1.136 151 R CA 1.625 57.699 56.100 -0.043 0.000 0.959 151 R CB -0.619 29.641 30.300 -0.068 0.000 0.856 151 R HN 0.249 nan 8.270 nan 0.000 0.437 152 L N 0.996 122.241 121.223 0.038 0.000 2.131 152 L HA -0.043 4.296 4.340 -0.001 0.000 0.206 152 L C 2.058 179.006 176.870 0.131 0.000 1.087 152 L CA 1.256 56.142 54.840 0.077 0.000 0.767 152 L CB -0.612 41.475 42.059 0.046 0.000 0.917 152 L HN 0.152 nan 8.230 nan 0.000 0.441 153 L N -1.243 120.050 121.223 0.117 0.000 2.043 153 L HA -0.304 4.036 4.340 -0.001 0.000 0.212 153 L C 2.539 179.518 176.870 0.182 0.000 1.075 153 L CA 2.186 57.114 54.840 0.148 0.000 0.752 153 L CB -0.670 41.446 42.059 0.095 0.000 0.891 153 L HN 0.406 nan 8.230 nan 0.000 0.432 154 Y N 0.099 120.427 120.300 0.046 0.000 2.114 154 Y HA -0.324 4.226 4.550 -0.001 0.000 0.284 154 Y C 2.768 178.754 175.900 0.143 0.000 1.143 154 Y CA 2.119 60.267 58.100 0.079 0.000 1.135 154 Y CB -0.448 38.029 38.460 0.028 0.000 0.980 154 Y HN 0.126 nan 8.280 nan 0.000 0.499 155 M N 0.733 120.607 119.600 0.457 0.000 2.080 155 M HA -0.206 4.273 4.480 -0.001 0.000 0.260 155 M C 2.170 178.589 176.300 0.199 0.000 1.068 155 M CA 2.269 57.755 55.300 0.311 0.000 1.109 155 M CB -0.998 31.704 32.600 0.171 0.000 1.342 155 M HN 0.518 nan 8.290 nan 0.000 0.405 156 I N -1.913 118.761 120.570 0.173 0.000 2.423 156 I HA -0.305 3.864 4.170 -0.001 0.000 0.254 156 I C 2.412 178.606 176.117 0.129 0.000 1.151 156 I CA 1.458 62.842 61.300 0.139 0.000 1.421 156 I CB -1.425 36.674 38.000 0.164 0.000 1.079 156 I HN 0.204 nan 8.210 nan 0.000 0.431 157 Y N 2.023 122.335 120.300 0.020 0.000 2.163 157 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 157 Y C 2.687 178.545 175.900 -0.070 0.000 1.136 157 Y CA 1.674 59.739 58.100 -0.058 0.000 1.147 157 Y CB -0.085 38.280 38.460 -0.160 0.000 0.987 157 Y HN -0.033 nan 8.280 nan 0.000 0.509 158 M N 0.025 119.565 119.600 -0.101 0.000 2.098 158 M HA -0.049 4.430 4.480 -0.001 0.000 0.262 158 M C 1.128 177.365 176.300 -0.106 0.000 1.072 158 M CA 1.145 56.363 55.300 -0.137 0.000 1.133 158 M CB -1.544 31.087 32.600 0.051 0.000 1.344 158 M HN 0.261 nan 8.290 nan 0.000 0.414 159 S N 0.418 116.105 115.700 -0.023 0.000 2.576 159 S HA 0.370 4.839 4.470 -0.001 0.000 0.276 159 S C 1.000 175.577 174.600 -0.038 0.000 1.339 159 S CA -0.363 57.829 58.200 -0.014 0.000 1.039 159 S CB 0.857 64.072 63.200 0.025 0.000 0.902 159 S HN 0.457 nan 8.310 nan 0.000 0.516 160 G N 2.064 110.842 108.800 -0.036 0.000 3.375 160 G HA2 0.262 4.221 3.960 -0.001 0.000 0.247 160 G HA3 0.262 4.221 3.960 -0.001 0.000 0.247 160 G C 0.094 174.991 174.900 -0.005 0.000 1.343 160 G CA -0.536 44.543 45.100 -0.036 0.000 1.368 160 G HN 0.700 nan 8.290 nan 0.000 0.549 161 L N 1.348 122.578 121.223 0.012 0.000 2.360 161 L HA 0.394 4.733 4.340 -0.001 0.000 0.276 161 L C 0.902 177.797 176.870 0.042 0.000 1.121 161 L CA -0.585 54.271 54.840 0.028 0.000 0.845 161 L CB 1.021 43.101 42.059 0.035 0.000 1.143 161 L HN 0.191 nan 8.230 nan 0.000 0.452 162 A N 4.657 127.496 122.820 0.032 0.000 2.363 162 A HA 0.666 4.986 4.320 -0.001 0.000 0.270 162 A C -0.151 177.446 177.584 0.022 0.000 1.121 162 A CA -0.381 51.677 52.037 0.035 0.000 0.800 162 A CB 0.813 19.829 19.000 0.027 0.000 1.052 162 A HN 0.595 nan 8.150 nan 0.000 0.493 163 V N 0.159 120.081 119.914 0.013 0.000 3.182 163 V HA 0.796 4.915 4.120 -0.001 0.000 0.308 163 V C -0.349 175.699 176.094 -0.077 0.000 1.240 163 V CA -1.204 61.075 62.300 -0.034 0.000 1.063 163 V CB 1.495 33.289 31.823 -0.048 0.000 1.076 163 V HN 1.134 nan 8.190 nan 0.000 0.446 164 R N 0.517 120.939 120.500 -0.130 0.000 2.428 164 R HA 0.845 5.184 4.340 -0.001 0.000 0.294 164 R C -1.612 174.481 176.300 -0.345 0.000 1.000 164 R CA -0.473 55.518 56.100 -0.181 0.000 0.960 164 R CB 1.828 32.003 30.300 -0.209 0.000 1.076 164 R HN 0.928 nan 8.270 nan 0.000 0.475 165 V N 5.218 124.923 119.914 -0.349 0.000 2.482 165 V HA 0.350 4.470 4.120 -0.001 0.000 0.295 165 V C -1.305 174.626 176.094 -0.271 0.000 1.026 165 V CA -0.700 61.353 62.300 -0.412 0.000 0.856 165 V CB 1.502 32.947 31.823 -0.630 0.000 1.001 165 V HN 0.887 nan 8.190 nan 0.000 0.424 166 H N 4.722 123.778 119.070 -0.024 0.000 2.620 166 H HA 0.652 5.207 4.556 -0.001 0.000 0.313 166 H C -0.248 175.109 175.328 0.048 0.000 1.075 166 H CA -0.049 56.015 56.048 0.025 0.000 1.397 166 H CB 1.841 31.603 29.762 0.000 0.000 1.446 166 H HN 0.476 nan 8.280 nan 0.000 0.493 167 V N 2.003 122.039 119.914 0.202 0.000 3.007 167 V HA 0.337 4.457 4.120 -0.001 0.000 0.311 167 V C -0.294 175.871 176.094 0.118 0.000 1.120 167 V CA -0.623 61.770 62.300 0.154 0.000 0.980 167 V CB 2.730 34.691 31.823 0.230 0.000 1.033 167 V HN 0.809 nan 8.190 nan 0.000 0.429 168 S N 2.895 118.600 115.700 0.008 0.000 2.537 168 S HA 0.545 5.015 4.470 -0.001 0.000 0.301 168 S C 0.050 174.529 174.600 -0.201 0.000 1.092 168 S CA -0.608 57.579 58.200 -0.022 0.000 1.048 168 S CB 1.359 64.494 63.200 -0.109 0.000 1.053 168 S HN 0.731 nan 8.310 nan 0.000 0.501 169 K N 2.155 122.366 120.400 -0.317 0.000 2.498 169 K HA 0.127 4.447 4.320 -0.001 0.000 0.207 169 K C 0.908 177.389 176.600 -0.197 0.000 1.033 169 K CA -0.036 55.906 56.287 -0.575 0.000 1.138 169 K CB 0.313 32.258 32.500 -0.925 0.000 0.860 169 K HN 0.792 nan 8.250 nan 0.000 0.490 170 E N 0.793 120.927 120.200 -0.110 0.000 2.489 170 E HA 0.008 4.357 4.350 -0.001 0.000 0.193 170 E C -0.429 176.096 176.600 -0.124 0.000 1.057 170 E CA 0.391 56.743 56.400 -0.079 0.000 0.866 170 E CB 0.263 29.955 29.700 -0.013 0.000 0.916 170 E HN 0.154 nan 8.360 nan 0.000 0.500 171 E N 0.971 121.076 120.200 -0.158 0.000 2.287 171 E HA 0.179 4.529 4.350 -0.001 0.000 0.274 171 E C -1.612 174.724 176.600 -0.441 0.000 0.896 171 E CA -0.462 55.737 56.400 -0.336 0.000 0.788 171 E CB 2.180 31.645 29.700 -0.390 0.000 1.244 171 E HN 0.043 nan 8.360 nan 0.000 0.408 172 Q N 2.696 122.217 119.800 -0.465 0.000 2.307 172 Q HA 0.344 4.683 4.340 -0.001 0.000 0.262 172 Q C -1.580 173.970 176.000 -0.751 0.000 0.961 172 Q CA -0.647 54.842 55.803 -0.522 0.000 0.882 172 Q CB 0.887 29.457 28.738 -0.279 0.000 1.264 172 Q HN 0.425 nan 8.270 nan 0.000 0.446 173 Y N 2.448 122.508 120.300 -0.401 0.000 2.360 173 Y HA 0.269 4.818 4.550 -0.001 0.000 0.337 173 Y C -0.659 175.020 175.900 -0.369 0.000 1.039 173 Y CA -0.665 57.264 58.100 -0.285 0.000 1.109 173 Y CB 1.057 39.476 38.460 -0.070 0.000 1.201 173 Y HN 0.618 nan 8.280 nan 0.000 0.458 174 Y N 0.445 120.872 120.300 0.212 0.000 2.734 174 Y HA 0.202 4.752 4.550 -0.001 0.000 0.278 174 Y C 0.681 176.618 175.900 0.062 0.000 1.108 174 Y CA -1.041 57.117 58.100 0.096 0.000 1.211 174 Y CB -0.091 38.385 38.460 0.025 0.000 1.182 174 Y HN 0.608 nan 8.280 nan 0.000 0.547 175 D N -0.704 119.796 120.400 0.167 0.000 2.219 175 D HA -0.134 4.505 4.640 -0.001 0.000 0.205 175 D C -0.221 176.014 176.300 -0.108 0.000 0.970 175 D CA 1.177 55.165 54.000 -0.019 0.000 0.851 175 D CB -0.018 40.698 40.800 -0.139 0.000 0.943 175 D HN 0.205 nan 8.370 nan 0.000 0.488 176 Y N 1.873 122.205 120.300 0.053 0.000 2.335 176 Y HA 0.119 4.669 4.550 -0.001 0.000 0.331 176 Y C 0.758 176.619 175.900 -0.064 0.000 1.094 176 Y CA -0.743 57.357 58.100 -0.000 0.000 1.253 176 Y CB 0.516 38.999 38.460 0.039 0.000 1.203 176 Y HN -0.077 nan 8.280 nan 0.000 0.508 177 E N 2.920 123.132 120.200 0.020 0.000 2.289 177 E HA 0.059 4.408 4.350 -0.001 0.000 0.278 177 E C -0.848 175.727 176.600 -0.042 0.000 1.032 177 E CA -0.473 55.893 56.400 -0.057 0.000 0.854 177 E CB 0.660 30.240 29.700 -0.200 0.000 1.046 177 E HN 0.605 nan 8.360 nan 0.000 0.409 178 D N 0.734 121.101 120.400 -0.056 0.000 2.812 178 D HA -0.167 4.473 4.640 -0.001 0.000 0.237 178 D C -0.578 175.623 176.300 -0.166 0.000 1.162 178 D CA 1.165 55.118 54.000 -0.078 0.000 0.740 178 D CB -1.217 39.564 40.800 -0.032 0.000 1.000 178 D HN 0.660 nan 8.370 nan 0.000 0.416 179 A N 0.519 123.173 122.820 -0.277 0.000 2.293 179 A HA 0.667 4.986 4.320 -0.001 0.000 0.302 179 A C 1.276 178.562 177.584 -0.497 0.000 1.119 179 A CA 0.088 51.746 52.037 -0.633 0.000 0.823 179 A CB 0.766 19.115 19.000 -1.086 0.000 1.097 179 A HN 0.328 nan 8.150 nan 0.000 0.491 180 T N -1.177 113.062 114.554 -0.524 0.000 3.243 180 T HA 0.522 4.871 4.350 -0.001 0.000 0.264 180 T C -0.383 174.260 174.700 -0.096 0.000 1.000 180 T CA -0.199 61.779 62.100 -0.204 0.000 0.901 180 T CB -1.229 67.597 68.868 -0.069 0.000 1.083 180 T HN 1.041 nan 8.240 nan 0.000 0.559 181 F N -1.386 118.518 119.950 -0.077 0.000 2.654 181 F HA 0.782 5.308 4.527 -0.001 0.000 0.308 181 F C -0.846 174.886 175.800 -0.114 0.000 1.108 181 F CA -1.721 56.217 58.000 -0.102 0.000 0.957 181 F CB 1.080 39.995 39.000 -0.142 0.000 1.309 181 F HN -0.161 nan 8.300 nan 0.000 0.446 182 Q N 0.312 120.224 119.800 0.187 0.000 2.318 182 Q HA 0.746 5.085 4.340 -0.001 0.000 0.222 182 Q C -0.945 175.034 176.000 -0.036 0.000 1.003 182 Q CA -0.495 55.274 55.803 -0.056 0.000 0.936 182 Q CB 1.510 30.111 28.738 -0.227 0.000 1.204 182 Q HN 0.778 nan 8.270 nan 0.000 0.524 183 T N 0.982 115.312 114.554 -0.372 0.000 2.921 183 T HA 0.569 4.918 4.350 -0.001 0.000 0.297 183 T C -1.515 172.932 174.700 -0.421 0.000 1.013 183 T CA -0.544 61.469 62.100 -0.146 0.000 0.990 183 T CB 0.446 69.427 68.868 0.188 0.000 1.023 183 T HN 0.337 nan 8.240 nan 0.000 0.447 184 Y N 0.426 120.823 120.300 0.162 0.000 2.698 184 Y HA 0.710 5.260 4.550 -0.001 0.000 0.332 184 Y C 0.308 176.348 175.900 0.235 0.000 1.119 184 Y CA -1.600 56.542 58.100 0.071 0.000 1.109 184 Y CB 1.055 39.521 38.460 0.009 0.000 1.308 184 Y HN 0.736 nan 8.280 nan 0.000 0.499 185 A N 1.382 124.387 122.820 0.308 0.000 2.451 185 A HA 0.391 4.711 4.320 -0.001 0.000 0.266 185 A C -0.733 176.902 177.584 0.085 0.000 1.119 185 A CA -0.275 51.909 52.037 0.244 0.000 0.786 185 A CB -0.476 18.518 19.000 -0.010 0.000 1.061 185 A HN 0.610 nan 8.150 nan 0.000 0.503 186 L N 4.234 125.537 121.223 0.134 0.000 2.418 186 L HA 0.266 4.605 4.340 -0.001 0.000 0.274 186 L C 1.493 178.395 176.870 0.054 0.000 1.135 186 L CA 1.466 56.378 54.840 0.120 0.000 0.870 186 L CB 0.535 42.693 42.059 0.165 0.000 1.154 186 L HN 0.850 nan 8.230 nan 0.000 0.462 187 T N 0.923 115.527 114.554 0.083 0.000 3.042 187 T HA 0.565 4.914 4.350 -0.001 0.000 0.245 187 T C 0.682 175.513 174.700 0.218 0.000 1.029 187 T CA 0.262 62.480 62.100 0.196 0.000 1.120 187 T CB 0.142 69.155 68.868 0.242 0.000 0.917 187 T HN 0.792 nan 8.240 nan 0.000 0.467 188 G N 0.412 109.319 108.800 0.178 0.000 2.547 188 G HA2 0.578 4.537 3.960 -0.001 0.000 0.291 188 G HA3 0.578 4.537 3.960 -0.001 0.000 0.291 188 G C -1.994 172.925 174.900 0.032 0.000 1.471 188 G CA -1.089 44.098 45.100 0.146 0.000 0.798 188 G HN 0.387 nan 8.290 nan 0.000 0.504 189 I N -0.192 120.378 120.570 0.000 0.000 2.785 189 I HA 0.724 4.893 4.170 -0.001 0.000 0.302 189 I C -0.456 175.626 176.117 -0.059 0.000 1.069 189 I CA -1.073 60.174 61.300 -0.089 0.000 1.045 189 I CB 2.650 40.629 38.000 -0.036 0.000 1.236 189 I HN 0.377 nan 8.210 nan 0.000 0.429 190 S N 4.502 120.141 115.700 -0.102 0.000 2.614 190 S HA 0.367 4.836 4.470 -0.001 0.000 0.259 190 S C -0.708 173.859 174.600 -0.056 0.000 1.118 190 S CA -0.592 57.574 58.200 -0.057 0.000 1.065 190 S CB 1.079 64.247 63.200 -0.053 0.000 1.121 190 S HN 0.368 nan 8.310 nan 0.000 0.458 191 L N 2.219 123.427 121.223 -0.024 0.000 2.615 191 L HA 0.001 4.340 4.340 -0.001 0.000 0.284 191 L C 0.587 177.447 176.870 -0.016 0.000 1.237 191 L CA 0.399 55.232 54.840 -0.012 0.000 0.905 191 L CB -0.175 41.885 42.059 0.001 0.000 1.149 191 L HN 0.769 nan 8.230 nan 0.000 0.499 192 c N 4.111 122.704 118.600 -0.012 0.000 2.596 192 c HA 0.064 4.633 4.570 -0.001 0.000 0.414 192 c C 0.878 174.966 174.090 -0.002 0.000 1.396 192 c CA -0.222 56.102 56.329 -0.007 0.000 1.698 192 c CB -1.357 41.154 42.510 0.003 0.000 2.572 192 c HN 0.831 nan 8.230 nan 0.000 0.604 193 N N 3.806 122.504 118.700 -0.003 0.000 2.581 193 N HA 0.233 4.973 4.740 -0.001 0.000 0.279 193 N C -1.761 173.749 175.510 0.001 0.000 1.124 193 N CA -1.092 51.958 53.050 -0.001 0.000 0.833 193 N CB 1.841 40.325 38.487 -0.004 0.000 1.338 193 N HN 0.359 nan 8.380 nan 0.000 0.533 194 P HA -0.185 nan 4.420 nan 0.000 0.213 194 P C 1.080 178.383 177.300 0.005 0.000 1.170 194 P CA 1.335 64.439 63.100 0.007 0.000 0.898 194 P CB 0.217 31.921 31.700 0.008 0.000 0.787 195 A N 0.633 123.455 122.820 0.003 0.000 1.940 195 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 195 A C 2.429 180.013 177.584 -0.001 0.000 1.176 195 A CA 2.220 54.258 52.037 0.001 0.000 0.631 195 A CB -1.611 17.390 19.000 0.001 0.000 0.814 195 A HN 0.283 nan 8.150 nan 0.000 0.446 196 A N -1.388 121.431 122.820 -0.003 0.000 2.235 196 A HA 0.388 4.707 4.320 -0.001 0.000 0.208 196 A C 1.011 178.591 177.584 -0.007 0.000 1.172 196 A CA 0.873 52.906 52.037 -0.006 0.000 0.786 196 A CB -0.729 18.266 19.000 -0.008 0.000 0.804 196 A HN 0.968 nan 8.150 nan 0.000 0.479 197 S N -0.975 114.723 115.700 -0.002 0.000 3.667 197 S HA -0.124 4.345 4.470 -0.001 0.000 0.405 197 S C 0.710 175.309 174.600 -0.002 0.000 0.913 197 S CA 0.707 58.907 58.200 0.001 0.000 1.288 197 S CB -1.299 61.901 63.200 0.001 0.000 0.905 197 S HN 0.541 nan 8.310 nan 0.000 0.550 198 I N -1.502 119.068 120.570 -0.000 0.000 3.443 198 I HA 0.187 4.356 4.170 -0.001 0.000 0.277 198 I C 1.147 177.273 176.117 0.015 0.000 1.169 198 I CA 0.790 62.086 61.300 -0.005 0.000 1.419 198 I CB 0.247 38.237 38.000 -0.016 0.000 1.331 198 I HN 0.531 nan 8.210 nan 0.000 0.458 199 c N 0.000 118.610 118.600 0.017 0.000 2.653 199 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.346 56.329 0.029 0.000 1.963 199 c CB 0.000 42.523 42.510 0.022 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568