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 3ofa_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 Q N 0.868 120.667 119.800 -0.002 0.000 2.158 2 Q HA 0.390 4.730 4.340 -0.000 0.000 0.306 2 Q C -0.069 175.926 176.000 -0.008 0.000 0.878 2 Q CA -0.522 55.278 55.803 -0.004 0.000 1.136 2 Q CB 1.148 29.883 28.738 -0.005 0.000 1.253 2 Q HN 0.256 nan 8.270 nan 0.000 0.441 3 K N 0.571 120.966 120.400 -0.008 0.000 2.413 3 K HA 0.442 4.762 4.320 -0.000 0.000 0.257 3 K C -0.782 175.795 176.600 -0.038 0.000 0.946 3 K CA -0.878 55.398 56.287 -0.018 0.000 0.823 3 K CB 2.772 35.279 32.500 0.013 0.000 1.109 3 K HN 0.160 nan 8.250 nan 0.000 0.427 4 V N 2.735 122.615 119.914 -0.056 0.000 2.811 4 V HA 0.005 4.125 4.120 -0.000 0.000 0.302 4 V C -0.005 176.052 176.094 -0.062 0.000 1.063 4 V CA -0.080 62.192 62.300 -0.047 0.000 1.088 4 V CB 0.345 32.131 31.823 -0.062 0.000 0.982 4 V HN 0.746 nan 8.190 nan 0.000 0.485 5 H N 8.480 127.478 119.070 -0.119 0.000 3.082 5 H HA 0.211 4.767 4.556 -0.000 0.000 0.275 5 H C -1.387 173.819 175.328 -0.203 0.000 1.032 5 H CA -1.080 54.858 56.048 -0.183 0.000 1.477 5 H CB 1.222 30.927 29.762 -0.095 0.000 1.520 5 H HN 0.549 nan 8.280 nan 0.000 0.521 6 P HA -0.248 nan 4.420 nan 0.000 0.216 6 P C 1.064 178.400 177.300 0.060 0.000 1.153 6 P CA 1.263 64.326 63.100 -0.062 0.000 0.858 6 P CB 0.449 32.008 31.700 -0.236 0.000 0.789 7 N N 0.315 119.153 118.700 0.231 0.000 2.048 7 N HA -0.112 4.628 4.740 -0.000 0.000 0.193 7 N C 2.234 177.668 175.510 -0.128 0.000 1.061 7 N CA 2.168 55.245 53.050 0.047 0.000 0.849 7 N CB -1.471 37.021 38.487 0.008 0.000 1.044 7 N HN 0.030 nan 8.380 nan 0.000 0.429 8 G N 0.692 109.331 108.800 -0.268 0.000 2.503 8 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 8 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 8 G C 1.561 176.347 174.900 -0.191 0.000 1.131 8 G CA 1.121 46.050 45.100 -0.283 0.000 0.756 8 G HN 0.443 nan 8.290 nan 0.000 0.572 9 I N 0.277 120.785 120.570 -0.105 0.000 2.614 9 I HA 0.007 4.177 4.170 -0.000 0.000 0.258 9 I C 2.353 178.410 176.117 -0.100 0.000 1.189 9 I CA 0.674 61.923 61.300 -0.085 0.000 1.462 9 I CB -0.013 37.954 38.000 -0.055 0.000 1.092 9 I HN -0.025 nan 8.210 nan 0.000 0.442 10 R N -0.126 120.305 120.500 -0.114 0.000 2.210 10 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 10 R C 2.171 178.354 176.300 -0.195 0.000 1.010 10 R CA 0.441 56.475 56.100 -0.109 0.000 1.008 10 R CB -0.857 29.403 30.300 -0.067 0.000 0.923 10 R HN 0.377 nan 8.270 nan 0.000 0.469 11 L N 0.328 121.353 121.223 -0.330 0.000 2.058 11 L HA -0.293 4.047 4.340 -0.000 0.000 0.226 11 L C 2.406 178.951 176.870 -0.542 0.000 1.089 11 L CA 2.055 56.519 54.840 -0.628 0.000 0.799 11 L CB -1.261 40.237 42.059 -0.936 0.000 0.900 11 L HN 0.319 nan 8.230 nan 0.000 0.442 12 G N 0.231 108.850 108.800 -0.301 0.000 2.513 12 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 12 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 12 G C 0.869 175.752 174.900 -0.028 0.000 1.160 12 G CA 1.366 46.417 45.100 -0.082 0.000 0.767 12 G HN 0.398 nan 8.290 nan 0.000 0.571 13 I N -2.708 117.830 120.570 -0.053 0.000 3.264 13 I HA 0.485 4.655 4.170 -0.000 0.000 0.309 13 I C 1.623 177.723 176.117 -0.028 0.000 1.099 13 I CA -0.387 60.904 61.300 -0.014 0.000 0.989 13 I CB 1.054 39.055 38.000 0.003 0.000 1.250 13 I HN 0.683 nan 8.210 nan 0.000 0.478 14 V N -1.721 118.194 119.914 0.001 0.000 2.587 14 V HA -0.264 3.856 4.120 -0.000 0.000 0.123 14 V C -0.147 175.939 176.094 -0.013 0.000 0.477 14 V CA 2.085 64.389 62.300 0.006 0.000 1.264 14 V CB -2.469 29.367 31.823 0.022 0.000 1.477 14 V HN 1.158 nan 8.190 nan 0.000 0.968 15 K N 0.108 120.482 120.400 -0.044 0.000 2.583 15 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 15 K C -1.938 174.598 176.600 -0.106 0.000 0.931 15 K CA -0.875 55.365 56.287 -0.079 0.000 0.849 15 K CB 2.281 34.709 32.500 -0.120 0.000 1.347 15 K HN 0.137 nan 8.250 nan 0.000 0.425 16 P HA 0.138 nan 4.420 nan 0.000 0.215 16 P C -0.768 176.579 177.300 0.078 0.000 1.173 16 P CA 0.426 63.556 63.100 0.050 0.000 0.663 16 P CB 0.281 32.006 31.700 0.042 0.000 0.720 17 W N -0.565 120.681 121.300 -0.089 0.000 4.663 17 W HA 0.002 4.662 4.660 -0.000 0.000 0.230 17 W C -0.275 176.161 176.519 -0.140 0.000 1.363 17 W CA -0.578 56.694 57.345 -0.121 0.000 1.547 17 W CB -0.846 28.540 29.460 -0.124 0.000 0.948 17 W HN 0.106 nan 8.180 nan 0.000 0.493 18 N N 1.599 120.334 118.700 0.059 0.000 2.575 18 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 18 N C 0.351 175.834 175.510 -0.044 0.000 1.200 18 N CA 0.616 53.644 53.050 -0.036 0.000 0.897 18 N CB 0.667 39.086 38.487 -0.113 0.000 0.990 18 N HN 0.114 nan 8.380 nan 0.000 0.449 19 S N -0.841 114.833 115.700 -0.042 0.000 2.673 19 S HA 0.199 4.669 4.470 -0.000 0.000 0.256 19 S C -0.080 174.281 174.600 -0.399 0.000 1.141 19 S CA -0.598 57.483 58.200 -0.199 0.000 1.109 19 S CB 0.807 63.834 63.200 -0.287 0.000 1.101 19 S HN 0.066 nan 8.310 nan 0.000 0.471 20 T N 5.650 120.038 114.554 -0.276 0.000 3.215 20 T HA 0.285 4.634 4.350 -0.000 0.000 0.271 20 T C 0.463 175.041 174.700 -0.203 0.000 1.012 20 T CA -0.629 61.300 62.100 -0.283 0.000 0.899 20 T CB -0.245 68.567 68.868 -0.092 0.000 1.089 20 T HN 0.720 nan 8.240 nan 0.000 0.552 21 W N 0.077 121.285 121.300 -0.153 0.000 2.030 21 W HA 0.585 5.245 4.660 -0.000 0.000 0.371 21 W C -0.710 175.743 176.519 -0.110 0.000 1.456 21 W CA -1.500 55.776 57.345 -0.114 0.000 1.570 21 W CB -0.046 29.341 29.460 -0.121 0.000 1.249 21 W HN 0.140 nan 8.180 nan 0.000 0.677 22 F N 0.929 121.042 119.950 0.272 0.000 2.540 22 F HA 0.669 5.196 4.527 -0.000 0.000 0.317 22 F C -0.652 175.307 175.800 0.264 0.000 1.104 22 F CA -0.659 57.443 58.000 0.170 0.000 0.913 22 F CB 1.520 40.542 39.000 0.037 0.000 1.170 22 F HN 0.582 nan 8.300 nan 0.000 0.450 23 A N 4.671 127.365 122.820 -0.210 0.000 2.583 23 A HA 0.562 4.882 4.320 -0.000 0.000 0.289 23 A C -1.829 175.558 177.584 -0.328 0.000 1.151 23 A CA -1.014 50.965 52.037 -0.096 0.000 0.695 23 A CB 1.568 20.468 19.000 -0.166 0.000 1.290 23 A HN 0.871 nan 8.150 nan 0.000 0.419 24 N N -1.510 117.201 118.700 0.017 0.000 2.483 24 N HA 0.422 5.162 4.740 -0.000 0.000 0.285 24 N C 1.061 176.671 175.510 0.167 0.000 1.210 24 N CA -0.012 53.089 53.050 0.086 0.000 0.931 24 N CB 1.398 39.984 38.487 0.166 0.000 1.220 24 N HN 0.583 nan 8.380 nan 0.000 0.542 25 T N 0.303 114.939 114.554 0.136 0.000 2.714 25 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 25 T C 1.412 176.179 174.700 0.113 0.000 1.036 25 T CA 1.302 63.465 62.100 0.105 0.000 1.148 25 T CB -0.164 68.728 68.868 0.040 0.000 0.856 25 T HN 0.454 nan 8.240 nan 0.000 0.462 26 K N 1.422 121.877 120.400 0.092 0.000 1.991 26 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 26 K C 2.305 178.947 176.600 0.070 0.000 1.049 26 K CA 1.581 57.908 56.287 0.066 0.000 0.932 26 K CB -0.327 32.203 32.500 0.050 0.000 0.717 26 K HN 0.668 nan 8.250 nan 0.000 0.441 27 E N 0.092 120.334 120.200 0.070 0.000 2.489 27 E HA -0.001 4.349 4.350 -0.000 0.000 0.204 27 E C 1.819 178.468 176.600 0.081 0.000 1.006 27 E CA -0.206 56.215 56.400 0.035 0.000 0.936 27 E CB -0.603 29.074 29.700 -0.039 0.000 1.002 27 E HN 0.212 nan 8.360 nan 0.000 0.488 28 F N 2.560 122.513 119.950 0.004 0.000 2.141 28 F HA -0.363 4.164 4.527 -0.000 0.000 0.300 28 F C 2.239 178.113 175.800 0.123 0.000 1.079 28 F CA 2.043 60.103 58.000 0.100 0.000 1.264 28 F CB 0.106 39.160 39.000 0.091 0.000 1.011 28 F HN 0.189 nan 8.300 nan 0.000 0.487 29 A N -0.004 123.041 122.820 0.375 0.000 1.840 29 A HA -0.204 4.116 4.320 -0.000 0.000 0.214 29 A C 1.691 179.372 177.584 0.162 0.000 1.198 29 A CA 1.921 54.110 52.037 0.255 0.000 0.608 29 A CB -1.135 17.948 19.000 0.138 0.000 0.839 29 A HN 0.436 nan 8.150 nan 0.000 0.443 30 D N -0.147 120.301 120.400 0.081 0.000 2.263 30 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 30 D C 1.596 177.879 176.300 -0.029 0.000 0.971 30 D CA 0.968 54.982 54.000 0.023 0.000 0.867 30 D CB -0.135 40.663 40.800 -0.004 0.000 0.929 30 D HN 0.354 nan 8.370 nan 0.000 0.492 31 N N -0.139 118.507 118.700 -0.090 0.000 2.171 31 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 31 N C 1.451 176.951 175.510 -0.017 0.000 1.021 31 N CA 0.246 53.137 53.050 -0.264 0.000 0.854 31 N CB -0.163 37.836 38.487 -0.813 0.000 0.994 31 N HN 0.091 nan 8.380 nan 0.000 0.426 32 L N 1.259 122.598 121.223 0.194 0.000 2.056 32 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 32 L C 1.659 178.683 176.870 0.256 0.000 1.078 32 L CA 1.698 56.742 54.840 0.342 0.000 0.749 32 L CB -1.101 41.213 42.059 0.425 0.000 0.901 32 L HN 0.092 nan 8.230 nan 0.000 0.433 33 D N -1.612 118.895 120.400 0.178 0.000 2.084 33 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 33 D C 2.430 178.809 176.300 0.133 0.000 0.985 33 D CA 1.480 55.568 54.000 0.147 0.000 0.826 33 D CB 0.056 40.911 40.800 0.092 0.000 0.978 33 D HN 0.268 nan 8.370 nan 0.000 0.456 34 S N -0.481 115.265 115.700 0.076 0.000 2.374 34 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 34 S C 1.575 176.228 174.600 0.087 0.000 1.037 34 S CA 1.966 60.194 58.200 0.046 0.000 1.024 34 S CB -0.565 62.621 63.200 -0.023 0.000 0.861 34 S HN 0.248 nan 8.310 nan 0.000 0.456 35 D N 0.119 120.589 120.400 0.117 0.000 2.157 35 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 35 D C 0.848 177.274 176.300 0.210 0.000 0.995 35 D CA 1.137 55.234 54.000 0.163 0.000 0.860 35 D CB -0.360 40.598 40.800 0.263 0.000 1.016 35 D HN 0.370 nan 8.370 nan 0.000 0.452 36 F N 0.540 120.561 119.950 0.118 0.000 2.763 36 F HA 0.147 4.674 4.527 -0.000 0.000 0.309 36 F C 1.546 177.393 175.800 0.077 0.000 1.267 36 F CA 0.473 58.529 58.000 0.094 0.000 1.417 36 F CB -0.520 38.535 39.000 0.092 0.000 1.223 36 F HN -0.052 nan 8.300 nan 0.000 0.539 37 K N -1.219 119.354 120.400 0.289 0.000 2.544 37 K HA 0.084 4.404 4.320 -0.000 0.000 0.213 37 K C 1.530 178.236 176.600 0.177 0.000 1.392 37 K CA 0.758 57.154 56.287 0.181 0.000 0.980 37 K CB 0.272 32.841 32.500 0.115 0.000 1.177 37 K HN 0.054 nan 8.250 nan 0.000 0.570 38 V N -1.071 118.952 119.914 0.182 0.000 2.725 38 V HA 0.095 4.215 4.120 -0.000 0.000 0.247 38 V C 1.805 178.036 176.094 0.228 0.000 1.058 38 V CA 0.497 62.913 62.300 0.194 0.000 1.080 38 V CB -0.384 31.521 31.823 0.137 0.000 0.713 38 V HN 0.132 nan 8.190 nan 0.000 0.465 39 R N 0.248 120.881 120.500 0.221 0.000 2.096 39 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 39 R C 2.441 178.871 176.300 0.216 0.000 1.127 39 R CA 1.567 57.794 56.100 0.212 0.000 0.968 39 R CB -0.562 29.888 30.300 0.249 0.000 0.861 39 R HN 0.543 nan 8.270 nan 0.000 0.440 40 Q N 0.659 120.601 119.800 0.238 0.000 2.050 40 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 40 Q C 1.961 178.043 176.000 0.135 0.000 0.980 40 Q CA 1.732 57.626 55.803 0.152 0.000 0.840 40 Q CB -0.247 28.562 28.738 0.118 0.000 0.898 40 Q HN 0.454 nan 8.270 nan 0.000 0.424 41 Y N 0.315 120.649 120.300 0.056 0.000 2.145 41 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 41 Y C 2.042 177.964 175.900 0.036 0.000 1.145 41 Y CA 1.267 59.389 58.100 0.037 0.000 1.148 41 Y CB -0.261 38.219 38.460 0.033 0.000 0.981 41 Y HN 0.124 nan 8.280 nan 0.000 0.507 42 L N 0.495 121.695 121.223 -0.040 0.000 2.005 42 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 42 L C 2.743 179.528 176.870 -0.142 0.000 1.072 42 L CA 2.600 57.352 54.840 -0.146 0.000 0.744 42 L CB -1.503 40.588 42.059 0.054 0.000 0.895 42 L HN 0.552 nan 8.230 nan 0.000 0.433 43 T N -3.856 110.671 114.554 -0.045 0.000 3.139 43 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 43 T C 1.785 176.443 174.700 -0.071 0.000 1.164 43 T CA 1.287 63.367 62.100 -0.034 0.000 1.075 43 T CB -0.216 68.663 68.868 0.019 0.000 0.904 43 T HN 0.290 nan 8.240 nan 0.000 0.540 44 K N 0.236 120.558 120.400 -0.129 0.000 2.287 44 K HA 0.136 4.456 4.320 -0.000 0.000 0.199 44 K C 2.307 178.803 176.600 -0.172 0.000 1.061 44 K CA 0.101 56.309 56.287 -0.132 0.000 0.976 44 K CB 0.318 32.749 32.500 -0.115 0.000 0.898 44 K HN 0.188 nan 8.250 nan 0.000 0.492 45 E N 0.628 120.655 120.200 -0.288 0.000 2.076 45 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 45 E C 1.019 177.530 176.600 -0.149 0.000 0.979 45 E CA 0.802 57.048 56.400 -0.256 0.000 0.807 45 E CB 0.304 29.751 29.700 -0.421 0.000 0.761 45 E HN 0.294 nan 8.360 nan 0.000 0.454 46 L N 0.742 121.883 121.223 -0.136 0.000 2.912 46 L HA 0.287 4.627 4.340 -0.000 0.000 0.240 46 L C 1.714 178.550 176.870 -0.056 0.000 1.262 46 L CA -0.370 54.424 54.840 -0.076 0.000 1.058 46 L CB 0.030 42.054 42.059 -0.058 0.000 1.383 46 L HN -0.023 nan 8.230 nan 0.000 0.512 47 A N 0.943 123.726 122.820 -0.062 0.000 1.858 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 47 A C 2.122 179.685 177.584 -0.034 0.000 1.190 47 A CA 1.368 53.377 52.037 -0.046 0.000 0.617 47 A CB -0.146 18.823 19.000 -0.052 0.000 0.827 47 A HN 0.424 nan 8.150 nan 0.000 0.443 48 K N -0.106 120.274 120.400 -0.034 0.000 2.551 48 K HA 0.249 4.569 4.320 -0.000 0.000 0.192 48 K C 0.947 177.536 176.600 -0.019 0.000 1.027 48 K CA 0.430 56.703 56.287 -0.024 0.000 1.059 48 K CB -0.035 32.451 32.500 -0.023 0.000 0.831 48 K HN 0.394 nan 8.250 nan 0.000 0.508 49 A N 0.821 123.628 122.820 -0.021 0.000 2.507 49 A HA 0.107 4.427 4.320 -0.000 0.000 0.270 49 A C 0.500 178.079 177.584 -0.008 0.000 1.318 49 A CA -0.252 51.776 52.037 -0.015 0.000 0.924 49 A CB 0.070 19.059 19.000 -0.019 0.000 1.061 49 A HN 0.117 nan 8.150 nan 0.000 0.516 50 S N -0.739 114.956 115.700 -0.008 0.000 3.491 50 S HA -0.150 4.320 4.470 -0.000 0.000 0.371 50 S C 0.227 174.830 174.600 0.005 0.000 0.980 50 S CA 0.670 58.869 58.200 -0.002 0.000 1.204 50 S CB -1.744 61.456 63.200 -0.000 0.000 0.915 50 S HN 1.317 nan 8.310 nan 0.000 0.482 51 V N 2.486 122.402 119.914 0.003 0.000 2.555 51 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 51 V C 1.116 177.219 176.094 0.015 0.000 1.044 51 V CA 0.997 63.306 62.300 0.015 0.000 1.026 51 V CB 1.640 33.469 31.823 0.010 0.000 0.981 51 V HN 0.766 nan 8.190 nan 0.000 0.480 52 S N 6.313 122.031 115.700 0.030 0.000 2.506 52 S HA 0.343 4.813 4.470 -0.000 0.000 0.219 52 S C 0.632 175.227 174.600 -0.008 0.000 1.031 52 S CA 0.028 58.237 58.200 0.016 0.000 0.911 52 S CB 0.104 63.323 63.200 0.032 0.000 0.812 52 S HN 0.902 nan 8.310 nan 0.000 0.497 53 R N 0.331 120.829 120.500 -0.003 0.000 3.070 53 R HA 0.342 4.682 4.340 -0.000 0.000 0.249 53 R C -2.123 174.130 176.300 -0.077 0.000 1.124 53 R CA -0.579 55.471 56.100 -0.083 0.000 1.111 53 R CB 0.592 30.775 30.300 -0.194 0.000 1.268 53 R HN 0.399 nan 8.270 nan 0.000 0.466 54 I N 1.826 122.361 120.570 -0.058 0.000 2.437 54 I HA 0.728 4.898 4.170 -0.000 0.000 0.298 54 I C -1.050 175.034 176.117 -0.055 0.000 0.984 54 I CA -0.431 60.864 61.300 -0.009 0.000 1.214 54 I CB 2.064 40.078 38.000 0.023 0.000 1.365 54 I HN 0.229 nan 8.210 nan 0.000 0.469 55 V N 6.212 126.128 119.914 0.004 0.000 2.914 55 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 55 V C -0.195 175.932 176.094 0.055 0.000 1.084 55 V CA -0.581 61.722 62.300 0.004 0.000 0.963 55 V CB 1.884 33.719 31.823 0.021 0.000 1.025 55 V HN 0.715 nan 8.190 nan 0.000 0.432 56 I N 3.226 123.836 120.570 0.067 0.000 2.571 56 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 56 I C -0.969 175.270 176.117 0.202 0.000 1.115 56 I CA -0.412 60.963 61.300 0.126 0.000 1.045 56 I CB 2.186 40.276 38.000 0.150 0.000 1.238 56 I HN 0.747 nan 8.210 nan 0.000 0.424 57 E N 6.815 127.121 120.200 0.177 0.000 2.222 57 E HA 0.470 4.820 4.350 -0.000 0.000 0.267 57 E C -1.194 175.489 176.600 0.138 0.000 0.884 57 E CA -1.100 55.423 56.400 0.206 0.000 0.764 57 E CB 2.046 31.816 29.700 0.116 0.000 1.169 57 E HN 0.403 nan 8.360 nan 0.000 0.413 58 R N 2.926 123.500 120.500 0.123 0.000 2.287 58 R HA 0.300 4.640 4.340 -0.000 0.000 0.327 58 R C -2.255 174.045 176.300 0.000 0.000 1.109 58 R CA -1.991 54.078 56.100 -0.051 0.000 1.013 58 R CB 0.320 30.438 30.300 -0.303 0.000 1.126 58 R HN 0.384 nan 8.270 nan 0.000 0.503 59 P HA 0.121 nan 4.420 nan 0.000 0.268 59 P C -0.293 176.998 177.300 -0.015 0.000 1.541 59 P CA -0.148 62.955 63.100 0.005 0.000 1.093 59 P CB 0.540 32.244 31.700 0.006 0.000 1.551 60 A N 4.233 127.044 122.820 -0.016 0.000 1.473 60 A HA -0.200 4.120 4.320 -0.000 0.000 0.191 60 A C 0.783 178.345 177.584 -0.036 0.000 1.207 60 A CA 0.345 52.367 52.037 -0.024 0.000 0.662 60 A CB -1.332 17.657 19.000 -0.018 0.000 1.122 60 A HN 0.560 nan 8.150 nan 0.000 0.182 61 K N -0.795 119.574 120.400 -0.053 0.000 3.777 61 K HA -0.117 4.202 4.320 -0.000 0.000 0.276 61 K C 0.070 176.638 176.600 -0.052 0.000 0.877 61 K CA 1.549 57.801 56.287 -0.058 0.000 0.724 61 K CB -1.860 30.613 32.500 -0.044 0.000 1.589 61 K HN 2.101 nan 8.250 nan 0.000 0.444 62 S N -0.445 115.218 115.700 -0.062 0.000 2.680 62 S HA 0.623 5.093 4.470 -0.000 0.000 0.284 62 S C -1.520 173.048 174.600 -0.053 0.000 1.055 62 S CA -0.976 57.195 58.200 -0.047 0.000 0.849 62 S CB 1.265 64.447 63.200 -0.029 0.000 1.068 62 S HN 0.356 nan 8.310 nan 0.000 0.453 63 I N 3.565 124.111 120.570 -0.040 0.000 2.689 63 I HA 0.611 4.781 4.170 -0.000 0.000 0.299 63 I C 0.455 176.572 176.117 0.000 0.000 1.059 63 I CA -0.809 60.474 61.300 -0.029 0.000 1.055 63 I CB 1.891 39.865 38.000 -0.042 0.000 1.243 63 I HN 0.897 nan 8.210 nan 0.000 0.425 64 R N 3.526 124.039 120.500 0.022 0.000 2.098 64 R HA 0.341 4.681 4.340 -0.000 0.000 0.203 64 R C -0.364 175.963 176.300 0.044 0.000 1.166 64 R CA 0.405 56.524 56.100 0.032 0.000 1.090 64 R CB 0.574 30.898 30.300 0.039 0.000 0.992 64 R HN 0.468 nan 8.270 nan 0.000 0.477 65 V N 2.405 122.355 119.914 0.061 0.000 4.056 65 V HA -0.202 3.918 4.120 -0.000 0.000 0.459 65 V C -1.007 175.134 176.094 0.077 0.000 0.682 65 V CA 1.074 63.417 62.300 0.071 0.000 1.872 65 V CB -1.219 30.644 31.823 0.067 0.000 2.268 65 V HN 0.454 nan 8.190 nan 0.000 0.494 66 T N 6.902 121.518 114.554 0.103 0.000 2.728 66 T HA 0.581 4.931 4.350 -0.000 0.000 0.296 66 T C 0.288 175.109 174.700 0.203 0.000 0.940 66 T CA -0.283 61.894 62.100 0.128 0.000 1.013 66 T CB 0.691 69.656 68.868 0.163 0.000 0.912 66 T HN 0.470 nan 8.240 nan 0.000 0.484 67 I N 4.214 124.870 120.570 0.143 0.000 2.371 67 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 67 I C 0.635 176.866 176.117 0.190 0.000 1.028 67 I CA -0.584 60.814 61.300 0.162 0.000 1.345 67 I CB 0.576 38.626 38.000 0.083 0.000 1.407 67 I HN 0.536 nan 8.210 nan 0.000 0.501 68 H N 4.340 123.414 119.070 0.007 0.000 2.556 68 H HA 0.339 4.895 4.556 -0.000 0.000 0.310 68 H C -0.125 175.203 175.328 0.000 0.000 1.057 68 H CA -0.371 55.680 56.048 0.004 0.000 1.264 68 H CB 1.846 31.610 29.762 0.003 0.000 1.404 68 H HN 0.521 nan 8.280 nan 0.000 0.462 69 T N 0.603 115.205 114.554 0.080 0.000 2.896 69 T HA 0.490 4.840 4.350 -0.000 0.000 0.297 69 T C 0.293 175.008 174.700 0.025 0.000 1.108 69 T CA -0.330 61.798 62.100 0.046 0.000 1.004 69 T CB 1.619 70.502 68.868 0.027 0.000 1.159 69 T HN 0.582 nan 8.240 nan 0.000 0.499 70 A N 2.224 125.055 122.820 0.019 0.000 2.387 70 A HA 0.439 4.759 4.320 -0.000 0.000 0.234 70 A C 1.188 178.774 177.584 0.004 0.000 1.253 70 A CA -0.161 51.883 52.037 0.011 0.000 0.894 70 A CB -0.185 18.821 19.000 0.011 0.000 0.963 70 A HN 0.683 nan 8.150 nan 0.000 0.508 71 R N 0.259 120.760 120.500 0.002 0.000 2.583 71 R HA 0.166 4.506 4.340 -0.000 0.000 0.282 71 R C -2.146 174.152 176.300 -0.002 0.000 1.288 71 R CA -0.946 55.154 56.100 -0.001 0.000 1.415 71 R CB 0.778 31.076 30.300 -0.002 0.000 1.331 71 R HN 0.137 nan 8.270 nan 0.000 0.719 72 P HA -0.146 nan 4.420 nan 0.000 0.218 72 P C 1.183 178.481 177.300 -0.004 0.000 1.146 72 P CA 1.632 64.729 63.100 -0.005 0.000 0.813 72 P CB 0.252 31.945 31.700 -0.012 0.000 0.778 73 G N 0.519 109.317 108.800 -0.005 0.000 2.421 73 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 73 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 73 G C 1.636 176.535 174.900 -0.003 0.000 1.171 73 G CA 0.360 45.458 45.100 -0.004 0.000 0.775 73 G HN 0.285 nan 8.290 nan 0.000 0.543 74 I N 0.504 121.072 120.570 -0.003 0.000 2.454 74 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 74 I C 2.465 178.580 176.117 -0.003 0.000 1.156 74 I CA 0.589 61.887 61.300 -0.004 0.000 1.433 74 I CB 0.217 38.214 38.000 -0.006 0.000 1.082 74 I HN 0.075 nan 8.210 nan 0.000 0.432 75 V N 0.480 120.393 119.914 -0.002 0.000 2.649 75 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 75 V C 2.108 178.205 176.094 0.005 0.000 1.054 75 V CA 1.253 63.553 62.300 0.000 0.000 1.073 75 V CB -0.077 31.748 31.823 0.002 0.000 0.699 75 V HN 0.321 nan 8.190 nan 0.000 0.463 76 I N -0.298 120.274 120.570 0.003 0.000 2.480 76 I HA 0.239 4.409 4.170 -0.000 0.000 0.251 76 I C 1.506 177.626 176.117 0.005 0.000 1.124 76 I CA 1.108 62.410 61.300 0.005 0.000 1.444 76 I CB -0.421 37.580 38.000 0.001 0.000 1.098 76 I HN 0.520 nan 8.210 nan 0.000 0.428 77 G N 1.471 110.273 108.800 0.003 0.000 2.681 77 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 77 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 77 G C -0.062 174.840 174.900 0.003 0.000 1.353 77 G CA -0.386 44.716 45.100 0.004 0.000 0.872 77 G HN 0.292 nan 8.290 nan 0.000 0.557 78 K N 0.623 121.025 120.400 0.003 0.000 2.262 78 K HA 0.415 4.735 4.320 -0.000 0.000 0.288 78 K C 0.330 176.932 176.600 0.003 0.000 1.090 78 K CA 0.037 56.326 56.287 0.002 0.000 0.918 78 K CB -0.098 32.403 32.500 0.002 0.000 1.139 78 K HN 0.583 nan 8.250 nan 0.000 0.462 79 K N 2.683 123.084 120.400 0.002 0.000 3.071 79 K HA -0.215 4.105 4.320 -0.000 0.000 0.265 79 K C 0.406 177.008 176.600 0.003 0.000 1.060 79 K CA 1.077 57.365 56.287 0.002 0.000 0.767 79 K CB -1.737 30.764 32.500 0.002 0.000 1.241 79 K HN 1.092 nan 8.250 nan 0.000 0.486 80 G N -1.035 107.767 108.800 0.004 0.000 2.176 80 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.232 80 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.232 80 G C 0.684 175.589 174.900 0.010 0.000 0.986 80 G CA 0.503 45.607 45.100 0.006 0.000 0.643 80 G HN 0.424 nan 8.290 nan 0.000 0.522 81 E N 0.853 121.059 120.200 0.009 0.000 2.017 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 81 E C 1.718 178.329 176.600 0.017 0.000 0.997 81 E CA 1.565 57.972 56.400 0.012 0.000 0.804 81 E CB -0.246 29.460 29.700 0.010 0.000 0.757 81 E HN 0.397 nan 8.360 nan 0.000 0.448 82 D N 0.233 120.642 120.400 0.015 0.000 2.182 82 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 82 D C 2.027 178.343 176.300 0.027 0.000 0.986 82 D CA 0.885 54.897 54.000 0.019 0.000 0.847 82 D CB 0.057 40.864 40.800 0.011 0.000 0.942 82 D HN 0.119 nan 8.370 nan 0.000 0.467 83 V N 0.628 120.556 119.914 0.024 0.000 2.719 83 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 83 V C 2.253 178.366 176.094 0.033 0.000 1.065 83 V CA 0.998 63.316 62.300 0.029 0.000 1.086 83 V CB -0.122 31.713 31.823 0.021 0.000 0.700 83 V HN 0.066 nan 8.190 nan 0.000 0.467 84 E N 2.339 122.554 120.200 0.026 0.000 1.998 84 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 84 E C 2.157 178.776 176.600 0.031 0.000 1.003 84 E CA 2.222 58.636 56.400 0.024 0.000 0.829 84 E CB -0.511 29.199 29.700 0.017 0.000 0.777 84 E HN 0.646 nan 8.360 nan 0.000 0.460 85 K N 0.439 120.861 120.400 0.037 0.000 2.189 85 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 85 K C 2.344 178.986 176.600 0.071 0.000 1.046 85 K CA 1.973 58.290 56.287 0.049 0.000 0.928 85 K CB -0.696 31.839 32.500 0.058 0.000 0.720 85 K HN 0.234 nan 8.250 nan 0.000 0.458 86 L N 0.865 122.141 121.223 0.088 0.000 2.093 86 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 86 L C 2.781 179.696 176.870 0.075 0.000 1.085 86 L CA 1.175 56.092 54.840 0.129 0.000 0.755 86 L CB -0.385 41.750 42.059 0.128 0.000 0.904 86 L HN 0.249 nan 8.230 nan 0.000 0.435 87 R N 0.345 120.871 120.500 0.044 0.000 2.115 87 R HA -0.271 4.069 4.340 -0.000 0.000 0.239 87 R C 2.237 178.537 176.300 0.001 0.000 1.133 87 R CA 1.978 58.091 56.100 0.022 0.000 0.935 87 R CB -0.512 29.796 30.300 0.014 0.000 0.853 87 R HN 0.265 nan 8.270 nan 0.000 0.433 88 K N 0.875 121.273 120.400 -0.004 0.000 1.971 88 K HA -0.207 4.113 4.320 -0.000 0.000 0.221 88 K C 2.174 178.737 176.600 -0.061 0.000 1.050 88 K CA 2.474 58.746 56.287 -0.025 0.000 0.967 88 K CB -0.381 32.109 32.500 -0.018 0.000 0.733 88 K HN 0.151 nan 8.250 nan 0.000 0.445 89 V N -0.444 119.413 119.914 -0.095 0.000 2.222 89 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 89 V C 2.283 178.249 176.094 -0.214 0.000 1.060 89 V CA 2.310 64.475 62.300 -0.225 0.000 1.027 89 V CB -1.352 30.193 31.823 -0.463 0.000 0.644 89 V HN 0.239 nan 8.190 nan 0.000 0.448 90 V N 1.219 121.046 119.914 -0.145 0.000 2.324 90 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 90 V C 3.055 179.114 176.094 -0.059 0.000 1.060 90 V CA 2.453 64.708 62.300 -0.075 0.000 1.042 90 V CB -1.623 30.209 31.823 0.014 0.000 0.650 90 V HN 0.723 nan 8.190 nan 0.000 0.450 91 A N 0.329 123.119 122.820 -0.050 0.000 1.873 91 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 91 A C 1.640 179.192 177.584 -0.054 0.000 1.186 91 A CA 1.925 53.936 52.037 -0.043 0.000 0.616 91 A CB -0.614 18.366 19.000 -0.032 0.000 0.823 91 A HN 0.580 nan 8.150 nan 0.000 0.442 92 D N -1.035 119.325 120.400 -0.066 0.000 2.413 92 D HA 0.295 4.935 4.640 -0.000 0.000 0.237 92 D C 0.917 177.170 176.300 -0.078 0.000 1.171 92 D CA 0.230 54.191 54.000 -0.066 0.000 0.839 92 D CB 0.235 40.996 40.800 -0.064 0.000 0.950 92 D HN 0.515 nan 8.370 nan 0.000 0.499 93 I N -0.357 120.164 120.570 -0.081 0.000 3.873 93 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 93 I C 2.087 178.173 176.117 -0.053 0.000 1.186 93 I CA 0.139 61.393 61.300 -0.077 0.000 1.362 93 I CB 0.162 38.099 38.000 -0.105 0.000 1.432 93 I HN 0.012 nan 8.210 nan 0.000 0.454 94 A N 0.504 123.293 122.820 -0.052 0.000 1.968 94 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 94 A C 1.822 179.366 177.584 -0.065 0.000 1.169 94 A CA 1.452 53.456 52.037 -0.055 0.000 0.638 94 A CB -0.621 18.345 19.000 -0.056 0.000 0.812 94 A HN 0.652 nan 8.150 nan 0.000 0.446 95 G N -2.058 106.707 108.800 -0.058 0.000 2.134 95 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 95 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 95 G C 0.195 175.062 174.900 -0.055 0.000 0.993 95 G CA 0.438 45.505 45.100 -0.055 0.000 0.669 95 G HN 1.915 nan 8.290 nan 0.000 0.519 96 V N -4.400 115.481 119.914 -0.054 0.000 3.226 96 V HA 0.943 5.063 4.120 -0.000 0.000 0.304 96 V C -2.384 173.685 176.094 -0.040 0.000 1.336 96 V CA -1.794 60.476 62.300 -0.050 0.000 1.066 96 V CB 1.569 33.354 31.823 -0.064 0.000 1.087 96 V HN 0.138 nan 8.190 nan 0.000 0.451 97 P HA 0.498 nan 4.420 nan 0.000 0.271 97 P C -0.584 176.703 177.300 -0.022 0.000 1.244 97 P CA 0.238 63.323 63.100 -0.025 0.000 0.793 97 P CB 0.902 32.589 31.700 -0.021 0.000 0.984 98 A N 0.851 123.663 122.820 -0.013 0.000 2.550 98 A HA 0.370 4.690 4.320 -0.000 0.000 0.282 98 A C -0.345 177.241 177.584 0.003 0.000 1.071 98 A CA -0.630 51.404 52.037 -0.005 0.000 0.838 98 A CB 0.555 19.553 19.000 -0.004 0.000 1.361 98 A HN 0.448 nan 8.150 nan 0.000 0.408 99 Q N 0.497 120.301 119.800 0.006 0.000 2.526 99 Q HA 0.741 5.081 4.340 -0.000 0.000 0.207 99 Q C -0.029 175.983 176.000 0.019 0.000 1.078 99 Q CA -0.055 55.755 55.803 0.011 0.000 1.041 99 Q CB 1.199 29.943 28.738 0.010 0.000 1.228 99 Q HN 0.884 nan 8.270 nan 0.000 0.603 100 I N 0.360 120.943 120.570 0.021 0.000 2.710 100 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 100 I C -1.886 174.245 176.117 0.024 0.000 1.355 100 I CA -0.564 60.754 61.300 0.030 0.000 1.094 100 I CB 1.071 39.093 38.000 0.038 0.000 1.365 100 I HN 0.590 nan 8.210 nan 0.000 0.435 101 N N 7.160 125.874 118.700 0.024 0.000 2.458 101 N HA 0.620 5.359 4.740 -0.000 0.000 0.271 101 N C -0.541 174.969 175.510 -0.001 0.000 1.210 101 N CA -0.400 52.653 53.050 0.006 0.000 0.978 101 N CB 1.430 39.916 38.487 -0.002 0.000 1.206 101 N HN 0.553 nan 8.380 nan 0.000 0.536 102 I N -2.159 118.393 120.570 -0.029 0.000 2.926 102 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 102 I C 0.158 176.219 176.117 -0.092 0.000 1.463 102 I CA -1.544 59.733 61.300 -0.039 0.000 0.892 102 I CB 0.265 38.254 38.000 -0.018 0.000 1.874 102 I HN 0.384 nan 8.210 nan 0.000 0.620 103 A N 1.762 124.463 122.820 -0.197 0.000 2.561 103 A HA 0.270 4.590 4.320 -0.000 0.000 0.234 103 A C 0.405 177.875 177.584 -0.190 0.000 1.055 103 A CA 0.255 52.110 52.037 -0.303 0.000 0.756 103 A CB 0.193 18.731 19.000 -0.769 0.000 0.986 103 A HN 0.723 nan 8.150 nan 0.000 0.505 104 E N 0.936 121.061 120.200 -0.124 0.000 2.283 104 E HA 0.489 4.839 4.350 -0.000 0.000 0.271 104 E C -1.168 175.413 176.600 -0.031 0.000 1.031 104 E CA -0.600 55.766 56.400 -0.057 0.000 0.868 104 E CB 1.201 30.877 29.700 -0.039 0.000 1.094 104 E HN 0.361 nan 8.360 nan 0.000 0.401 105 V N 5.921 125.835 119.914 -0.001 0.000 2.270 105 V HA 0.151 4.271 4.120 -0.000 0.000 0.263 105 V C 0.041 176.141 176.094 0.011 0.000 1.066 105 V CA -0.738 61.574 62.300 0.020 0.000 0.857 105 V CB 0.263 32.106 31.823 0.033 0.000 1.099 105 V HN 0.574 nan 8.190 nan 0.000 0.476 106 R N 4.916 125.421 120.500 0.008 0.000 2.480 106 R HA 0.050 4.390 4.340 -0.000 0.000 0.303 106 R C -0.122 176.182 176.300 0.007 0.000 0.985 106 R CA 0.035 56.138 56.100 0.004 0.000 1.051 106 R CB -0.659 29.642 30.300 0.003 0.000 0.935 106 R HN 0.724 nan 8.270 nan 0.000 0.410 107 K N 3.498 123.900 120.400 0.004 0.000 5.769 107 K HA -0.130 4.190 4.320 -0.000 0.000 0.528 107 K C -1.844 174.760 176.600 0.008 0.000 1.321 107 K CA 0.450 56.739 56.287 0.004 0.000 1.369 107 K CB -0.309 32.192 32.500 0.003 0.000 1.857 107 K HN 0.551 nan 8.250 nan 0.000 0.330 108 P HA -0.171 nan 4.420 nan 0.000 0.217 108 P C 0.497 177.802 177.300 0.010 0.000 1.151 108 P CA 1.321 64.427 63.100 0.010 0.000 0.828 108 P CB 0.230 31.934 31.700 0.006 0.000 0.788 109 E N -0.544 119.661 120.200 0.008 0.000 2.501 109 E HA -0.060 4.290 4.350 -0.000 0.000 0.203 109 E C 1.521 178.131 176.600 0.017 0.000 1.072 109 E CA 0.465 56.870 56.400 0.009 0.000 0.885 109 E CB -0.575 29.128 29.700 0.006 0.000 0.813 109 E HN 0.199 nan 8.360 nan 0.000 0.556 110 L N 0.170 121.403 121.223 0.016 0.000 2.616 110 L HA 0.170 4.510 4.340 -0.000 0.000 0.229 110 L C 0.223 177.108 176.870 0.025 0.000 1.110 110 L CA 0.389 55.242 54.840 0.021 0.000 0.884 110 L CB -0.325 41.742 42.059 0.014 0.000 1.115 110 L HN 0.066 nan 8.230 nan 0.000 0.481 111 D N -0.396 120.016 120.400 0.019 0.000 2.198 111 D HA 0.412 5.052 4.640 -0.000 0.000 0.245 111 D C 1.109 177.411 176.300 0.003 0.000 1.079 111 D CA 0.246 54.254 54.000 0.013 0.000 0.854 111 D CB 2.069 42.876 40.800 0.011 0.000 1.148 111 D HN 0.055 nan 8.370 nan 0.000 0.456 112 A N 4.471 127.287 122.820 -0.007 0.000 1.859 112 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 112 A C 1.938 179.482 177.584 -0.067 0.000 1.198 112 A CA 1.798 53.810 52.037 -0.041 0.000 0.629 112 A CB -0.586 18.363 19.000 -0.084 0.000 0.830 112 A HN 0.590 nan 8.150 nan 0.000 0.446 113 K N -0.034 120.324 120.400 -0.070 0.000 1.977 113 K HA -0.121 4.199 4.320 -0.000 0.000 0.218 113 K C 1.853 178.430 176.600 -0.039 0.000 1.051 113 K CA 2.014 58.261 56.287 -0.066 0.000 0.953 113 K CB -0.995 31.475 32.500 -0.050 0.000 0.727 113 K HN 0.451 nan 8.250 nan 0.000 0.445 114 L N -0.121 121.090 121.223 -0.021 0.000 2.021 114 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 114 L C 2.380 179.245 176.870 -0.009 0.000 1.074 114 L CA 1.565 56.399 54.840 -0.010 0.000 0.760 114 L CB -0.716 41.343 42.059 -0.000 0.000 0.889 114 L HN 0.058 nan 8.230 nan 0.000 0.433 115 V N 0.030 119.940 119.914 -0.007 0.000 2.231 115 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 115 V C 2.762 178.854 176.094 -0.004 0.000 1.054 115 V CA 2.120 64.420 62.300 -0.000 0.000 1.015 115 V CB -0.922 30.908 31.823 0.011 0.000 0.638 115 V HN 0.548 nan 8.190 nan 0.000 0.444 116 A N -0.207 122.599 122.820 -0.022 0.000 1.865 116 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 116 A C 1.980 179.556 177.584 -0.015 0.000 1.191 116 A CA 2.256 54.276 52.037 -0.028 0.000 0.623 116 A CB -0.852 18.100 19.000 -0.079 0.000 0.826 116 A HN 0.571 nan 8.150 nan 0.000 0.444 117 D N -0.614 119.774 120.400 -0.019 0.000 2.221 117 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 117 D C 2.228 178.527 176.300 -0.002 0.000 0.982 117 D CA 1.434 55.428 54.000 -0.010 0.000 0.857 117 D CB -0.279 40.513 40.800 -0.013 0.000 0.934 117 D HN 0.463 nan 8.370 nan 0.000 0.475 118 S N 0.056 115.755 115.700 -0.001 0.000 2.345 118 S HA -0.079 4.391 4.470 -0.000 0.000 0.220 118 S C 2.028 176.634 174.600 0.011 0.000 1.031 118 S CA 0.362 58.564 58.200 0.003 0.000 0.996 118 S CB -0.329 62.872 63.200 0.001 0.000 0.882 118 S HN 0.208 nan 8.310 nan 0.000 0.445 119 I N 0.910 121.489 120.570 0.016 0.000 2.657 119 I HA -0.135 4.035 4.170 -0.000 0.000 0.261 119 I C 2.062 178.202 176.117 0.039 0.000 1.212 119 I CA 1.136 62.454 61.300 0.030 0.000 1.453 119 I CB -0.145 37.880 38.000 0.041 0.000 1.092 119 I HN 0.405 nan 8.210 nan 0.000 0.452 120 T N -0.823 113.747 114.554 0.026 0.000 2.866 120 T HA -0.040 4.310 4.350 -0.000 0.000 0.250 120 T C 1.691 176.404 174.700 0.023 0.000 1.033 120 T CA 1.205 63.321 62.100 0.027 0.000 1.145 120 T CB 0.126 69.005 68.868 0.019 0.000 0.866 120 T HN 0.244 nan 8.240 nan 0.000 0.434 121 S N 1.965 117.673 115.700 0.014 0.000 2.653 121 S HA 0.025 4.494 4.470 -0.000 0.000 0.233 121 S C 1.787 176.397 174.600 0.016 0.000 0.970 121 S CA 0.339 58.545 58.200 0.010 0.000 0.947 121 S CB -0.192 63.010 63.200 0.002 0.000 0.771 121 S HN 0.443 nan 8.310 nan 0.000 0.538 122 Q N 0.787 120.602 119.800 0.025 0.000 2.178 122 Q HA 0.198 4.538 4.340 -0.000 0.000 0.195 122 Q C 2.154 178.182 176.000 0.047 0.000 0.960 122 Q CA 0.575 56.398 55.803 0.033 0.000 0.843 122 Q CB -0.455 28.306 28.738 0.037 0.000 0.927 122 Q HN 0.475 nan 8.270 nan 0.000 0.487 123 L N 1.292 122.548 121.223 0.055 0.000 2.042 123 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 123 L C 2.376 179.265 176.870 0.032 0.000 1.076 123 L CA 1.207 56.083 54.840 0.060 0.000 0.749 123 L CB -0.539 41.553 42.059 0.055 0.000 0.893 123 L HN 0.234 nan 8.230 nan 0.000 0.432 124 E N 0.097 120.309 120.200 0.019 0.000 2.153 124 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 124 E C 2.263 178.872 176.600 0.016 0.000 0.988 124 E CA 0.997 57.402 56.400 0.009 0.000 0.811 124 E CB -0.049 29.655 29.700 0.007 0.000 0.746 124 E HN 0.426 nan 8.360 nan 0.000 0.466 125 R N 0.065 120.578 120.500 0.023 0.000 2.275 125 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 125 R C 0.308 176.630 176.300 0.036 0.000 0.989 125 R CA 0.135 56.250 56.100 0.025 0.000 1.016 125 R CB 0.217 30.529 30.300 0.021 0.000 0.918 125 R HN -0.081 nan 8.270 nan 0.000 0.473 126 R N -0.203 120.326 120.500 0.050 0.000 3.208 126 R HA -0.101 4.239 4.340 -0.000 0.000 0.276 126 R C -1.121 175.221 176.300 0.071 0.000 1.108 126 R CA 0.575 56.717 56.100 0.070 0.000 0.738 126 R CB -2.035 28.304 30.300 0.065 0.000 1.350 126 R HN 0.118 nan 8.270 nan 0.000 0.406 127 V N -0.579 119.378 119.914 0.072 0.000 2.547 127 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 127 V C 0.944 177.096 176.094 0.097 0.000 1.040 127 V CA -0.812 61.528 62.300 0.065 0.000 0.913 127 V CB 1.658 33.506 31.823 0.041 0.000 0.992 127 V HN 0.376 nan 8.190 nan 0.000 0.449 128 M N 5.562 125.210 119.600 0.081 0.000 2.323 128 M HA 0.090 4.570 4.480 -0.000 0.000 0.386 128 M C 0.546 176.897 176.300 0.086 0.000 1.525 128 M CA 0.630 55.987 55.300 0.095 0.000 0.914 128 M CB 0.013 32.619 32.600 0.010 0.000 2.042 128 M HN 0.876 nan 8.290 nan 0.000 0.483 129 F N 3.674 123.656 119.950 0.053 0.000 2.171 129 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 129 F C 1.588 177.418 175.800 0.051 0.000 1.090 129 F CA 1.220 59.255 58.000 0.057 0.000 1.293 129 F CB -0.566 38.481 39.000 0.079 0.000 1.013 129 F HN 0.596 nan 8.300 nan 0.000 0.486 130 R N 0.930 120.842 120.500 -0.981 0.000 2.088 130 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 130 R C 2.487 178.606 176.300 -0.302 0.000 1.136 130 R CA 2.332 58.022 56.100 -0.684 0.000 0.926 130 R CB -0.549 29.393 30.300 -0.597 0.000 0.837 130 R HN 0.281 nan 8.270 nan 0.000 0.429 131 R N 0.087 120.462 120.500 -0.210 0.000 2.136 131 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 131 R C 2.354 178.582 176.300 -0.121 0.000 1.131 131 R CA 1.797 57.816 56.100 -0.135 0.000 0.937 131 R CB -0.849 29.404 30.300 -0.079 0.000 0.863 131 R HN 0.308 nan 8.270 nan 0.000 0.435 132 A N 1.453 124.228 122.820 -0.074 0.000 1.883 132 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 132 A C 2.338 179.884 177.584 -0.063 0.000 1.186 132 A CA 1.770 53.783 52.037 -0.041 0.000 0.624 132 A CB -0.542 18.467 19.000 0.015 0.000 0.822 132 A HN 0.234 nan 8.150 nan 0.000 0.444 133 M N -0.895 118.663 119.600 -0.070 0.000 2.073 133 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 133 M C 2.370 178.519 176.300 -0.251 0.000 1.070 133 M CA 2.323 57.566 55.300 -0.094 0.000 1.103 133 M CB -0.497 32.075 32.600 -0.047 0.000 1.321 133 M HN 0.512 nan 8.290 nan 0.000 0.405 134 K N 0.213 120.387 120.400 -0.378 0.000 2.001 134 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 134 K C 2.082 178.517 176.600 -0.275 0.000 1.050 134 K CA 1.457 57.447 56.287 -0.496 0.000 0.934 134 K CB -0.045 32.218 32.500 -0.395 0.000 0.718 134 K HN 0.155 nan 8.250 nan 0.000 0.443 135 R N 0.059 120.455 120.500 -0.173 0.000 2.170 135 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 135 R C 2.144 178.393 176.300 -0.084 0.000 1.145 135 R CA 1.382 57.418 56.100 -0.106 0.000 0.984 135 R CB -0.780 29.477 30.300 -0.072 0.000 0.869 135 R HN 0.377 nan 8.270 nan 0.000 0.455 136 A N 0.251 123.019 122.820 -0.087 0.000 1.898 136 A HA -0.012 4.307 4.320 -0.000 0.000 0.214 136 A C 2.429 179.988 177.584 -0.042 0.000 1.183 136 A CA 0.888 52.897 52.037 -0.046 0.000 0.622 136 A CB -0.266 18.721 19.000 -0.022 0.000 0.824 136 A HN 0.084 nan 8.150 nan 0.000 0.444 137 V N 0.164 120.029 119.914 -0.082 0.000 2.453 137 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 137 V C 2.539 178.606 176.094 -0.045 0.000 1.048 137 V CA 1.976 64.245 62.300 -0.051 0.000 1.049 137 V CB -0.861 30.907 31.823 -0.091 0.000 0.672 137 V HN 0.591 nan 8.190 nan 0.000 0.457 138 Q N 0.985 120.736 119.800 -0.082 0.000 1.889 138 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 138 Q C 1.877 177.860 176.000 -0.029 0.000 0.988 138 Q CA 1.969 57.739 55.803 -0.056 0.000 0.861 138 Q CB -0.462 28.232 28.738 -0.073 0.000 0.922 138 Q HN 0.895 nan 8.270 nan 0.000 0.425 139 N N -0.366 118.315 118.700 -0.031 0.000 2.627 139 N HA -0.001 4.739 4.740 -0.000 0.000 0.196 139 N C 0.984 176.489 175.510 -0.008 0.000 1.268 139 N CA 0.395 53.434 53.050 -0.018 0.000 0.904 139 N CB 0.201 38.677 38.487 -0.019 0.000 1.016 139 N HN 0.140 nan 8.380 nan 0.000 0.448 140 A N 0.234 123.052 122.820 -0.003 0.000 2.035 140 A HA 0.207 4.527 4.320 -0.000 0.000 0.208 140 A C 2.163 179.758 177.584 0.019 0.000 1.206 140 A CA 0.007 52.052 52.037 0.012 0.000 0.773 140 A CB 0.112 19.126 19.000 0.024 0.000 0.878 140 A HN 0.254 nan 8.150 nan 0.000 0.469 141 M N -0.591 119.019 119.600 0.018 0.000 2.492 141 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 141 M C 1.915 178.222 176.300 0.011 0.000 1.090 141 M CA 0.861 56.175 55.300 0.022 0.000 1.110 141 M CB -0.874 31.741 32.600 0.026 0.000 1.407 141 M HN 0.376 nan 8.290 nan 0.000 0.470 142 R N 1.844 122.347 120.500 0.004 0.000 2.117 142 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 142 R C 0.768 177.068 176.300 0.000 0.000 1.143 142 R CA 1.170 57.270 56.100 -0.000 0.000 0.968 142 R CB -0.266 30.031 30.300 -0.005 0.000 0.863 142 R HN 0.333 nan 8.270 nan 0.000 0.444 143 L N -2.246 118.977 121.223 0.001 0.000 2.732 143 L HA 0.580 4.920 4.340 -0.000 0.000 0.246 143 L C 0.424 177.292 176.870 -0.003 0.000 1.407 143 L CA 0.160 54.999 54.840 -0.001 0.000 0.861 143 L CB -0.244 41.814 42.059 -0.002 0.000 1.161 143 L HN 0.373 nan 8.230 nan 0.000 0.510 144 G N 0.646 109.444 108.800 -0.003 0.000 2.464 144 G HA2 0.272 4.232 3.960 -0.000 0.000 0.216 144 G HA3 0.272 4.232 3.960 -0.000 0.000 0.216 144 G C -0.043 174.855 174.900 -0.004 0.000 1.186 144 G CA 0.016 45.110 45.100 -0.011 0.000 1.010 144 G HN 1.861 nan 8.290 nan 0.000 0.585 145 A N -1.614 121.195 122.820 -0.019 0.000 1.745 145 A HA 0.162 4.482 4.320 -0.000 0.000 0.374 145 A C 1.177 178.776 177.584 0.025 0.000 0.861 145 A CA 1.650 53.688 52.037 0.001 0.000 0.509 145 A CB -0.871 18.152 19.000 0.038 0.000 2.176 145 A HN 1.624 nan 8.150 nan 0.000 0.304 146 K N 0.825 121.222 120.400 -0.005 0.000 2.217 146 K HA 0.153 4.473 4.320 -0.000 0.000 0.202 146 K C 1.200 177.978 176.600 0.297 0.000 1.051 146 K CA 1.540 57.899 56.287 0.120 0.000 0.952 146 K CB -0.033 32.494 32.500 0.044 0.000 0.736 146 K HN 1.593 nan 8.250 nan 0.000 0.453 147 G N -0.030 108.972 108.800 0.336 0.000 2.649 147 G HA2 0.658 4.618 3.960 -0.000 0.000 0.290 147 G HA3 0.658 4.618 3.960 -0.000 0.000 0.290 147 G C -1.641 173.402 174.900 0.239 0.000 1.426 147 G CA -0.490 44.780 45.100 0.284 0.000 0.794 147 G HN 0.062 nan 8.290 nan 0.000 0.483 148 I N -0.286 120.397 120.570 0.188 0.000 2.661 148 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 148 I C -2.167 174.050 176.117 0.168 0.000 1.734 148 I CA -0.871 60.550 61.300 0.202 0.000 1.018 148 I CB 1.985 40.080 38.000 0.158 0.000 1.532 148 I HN 0.834 nan 8.210 nan 0.000 0.488 149 K N 6.678 127.221 120.400 0.237 0.000 2.498 149 K HA 0.794 5.114 4.320 -0.000 0.000 0.254 149 K C -1.384 175.435 176.600 0.364 0.000 0.933 149 K CA -0.779 55.628 56.287 0.199 0.000 0.806 149 K CB 2.477 34.992 32.500 0.026 0.000 1.301 149 K HN 0.419 nan 8.250 nan 0.000 0.432 150 V N -1.646 118.445 119.914 0.296 0.000 2.919 150 V HA 0.671 4.791 4.120 -0.000 0.000 0.316 150 V C -0.813 175.511 176.094 0.383 0.000 1.077 150 V CA -0.466 62.039 62.300 0.341 0.000 0.977 150 V CB 1.622 33.571 31.823 0.210 0.000 1.039 150 V HN 1.073 nan 8.190 nan 0.000 0.441 151 E N 2.529 122.976 120.200 0.411 0.000 2.829 151 E HA 0.402 4.752 4.350 -0.000 0.000 0.350 151 E C -0.939 175.848 176.600 0.312 0.000 1.119 151 E CA -0.533 56.119 56.400 0.420 0.000 0.764 151 E CB 1.803 31.795 29.700 0.487 0.000 1.576 151 E HN 1.195 nan 8.360 nan 0.000 0.379 152 V N 1.209 121.289 119.914 0.276 0.000 3.083 152 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 152 V C -0.137 176.056 176.094 0.165 0.000 1.077 152 V CA 0.412 62.831 62.300 0.198 0.000 1.073 152 V CB 1.408 33.354 31.823 0.204 0.000 1.081 152 V HN 0.613 nan 8.190 nan 0.000 0.474 153 S N 0.240 115.990 115.700 0.083 0.000 2.565 153 S HA 0.770 5.240 4.470 -0.000 0.000 0.274 153 S C -0.256 174.339 174.600 -0.010 0.000 1.144 153 S CA -0.109 58.113 58.200 0.037 0.000 0.849 153 S CB 0.878 64.111 63.200 0.056 0.000 1.103 153 S HN 2.929 nan 8.310 nan 0.000 0.455 154 G N 1.655 110.435 108.800 -0.032 0.000 3.421 154 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 154 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 154 G C -0.080 174.803 174.900 -0.027 0.000 1.056 154 G CA -0.384 44.698 45.100 -0.029 0.000 0.891 154 G HN 1.301 nan 8.290 nan 0.000 0.514 155 R N -0.774 119.721 120.500 -0.008 0.000 3.266 155 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 155 R C 0.605 176.934 176.300 0.049 0.000 0.941 155 R CA 1.058 57.189 56.100 0.052 0.000 0.638 155 R CB -1.305 29.111 30.300 0.194 0.000 1.019 155 R HN 0.621 nan 8.270 nan 0.000 0.462 156 L N 0.234 121.361 121.223 -0.160 0.000 2.462 156 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 156 L C 1.835 178.511 176.870 -0.323 0.000 1.166 156 L CA 1.471 56.057 54.840 -0.423 0.000 0.880 156 L CB 0.788 42.237 42.059 -1.015 0.000 1.142 156 L HN 0.445 nan 8.230 nan 0.000 0.473 157 G N 1.839 110.578 108.800 -0.102 0.000 2.220 157 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.269 157 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.269 157 G C 0.750 175.605 174.900 -0.075 0.000 0.977 157 G CA 0.194 45.319 45.100 0.042 0.000 0.634 157 G HN 1.758 nan 8.290 nan 0.000 0.539 158 G N -1.238 107.454 108.800 -0.179 0.000 2.963 158 G HA2 0.488 4.448 3.960 -0.000 0.000 0.262 158 G HA3 0.488 4.448 3.960 -0.000 0.000 0.262 158 G C 0.106 174.799 174.900 -0.346 0.000 1.043 158 G CA 0.847 45.543 45.100 -0.674 0.000 1.223 158 G HN 2.238 nan 8.290 nan 0.000 0.574 159 A N 0.571 123.279 122.820 -0.186 0.000 2.387 159 A HA 0.919 5.239 4.320 -0.000 0.000 0.303 159 A C 0.939 178.475 177.584 -0.079 0.000 1.145 159 A CA 0.041 52.009 52.037 -0.115 0.000 0.801 159 A CB 1.017 19.973 19.000 -0.072 0.000 1.342 159 A HN 0.373 nan 8.150 nan 0.000 0.440 160 E N -0.260 119.905 120.200 -0.057 0.000 2.158 160 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 160 E C 0.636 177.221 176.600 -0.024 0.000 0.982 160 E CA 0.906 57.284 56.400 -0.036 0.000 0.823 160 E CB -0.176 29.506 29.700 -0.030 0.000 0.766 160 E HN 0.687 nan 8.360 nan 0.000 0.468 161 I N -1.551 119.003 120.570 -0.026 0.000 2.677 161 I HA 0.446 4.616 4.170 -0.000 0.000 0.305 161 I C -0.430 175.673 176.117 -0.023 0.000 0.988 161 I CA -0.798 60.490 61.300 -0.020 0.000 1.260 161 I CB 1.440 39.430 38.000 -0.017 0.000 1.410 161 I HN -0.275 nan 8.210 nan 0.000 0.523 162 A N 5.895 128.702 122.820 -0.021 0.000 2.288 162 A HA 0.680 5.000 4.320 -0.000 0.000 0.320 162 A C -0.025 177.544 177.584 -0.026 0.000 1.217 162 A CA -0.765 51.258 52.037 -0.024 0.000 0.840 162 A CB 0.722 19.712 19.000 -0.017 0.000 1.179 162 A HN 0.910 nan 8.150 nan 0.000 0.504 163 R N 0.276 120.756 120.500 -0.035 0.000 2.748 163 R HA 0.712 5.052 4.340 -0.000 0.000 0.220 163 R C 0.587 176.884 176.300 -0.006 0.000 1.404 163 R CA 0.285 56.374 56.100 -0.018 0.000 1.039 163 R CB 0.805 31.104 30.300 -0.003 0.000 1.904 163 R HN 0.775 nan 8.270 nan 0.000 0.529 164 T N -3.346 111.227 114.554 0.032 0.000 3.328 164 T HA 0.104 4.454 4.350 -0.000 0.000 0.297 164 T C -0.487 174.327 174.700 0.189 0.000 0.882 164 T CA -0.480 61.659 62.100 0.064 0.000 0.906 164 T CB 0.180 69.044 68.868 -0.007 0.000 1.210 164 T HN 0.389 nan 8.240 nan 0.000 0.631 165 E N 2.347 122.718 120.200 0.284 0.000 2.032 165 E HA -0.050 4.300 4.350 -0.000 0.000 0.352 165 E C -0.180 176.798 176.600 0.630 0.000 0.649 165 E CA 1.097 57.816 56.400 0.533 0.000 1.307 165 E CB -0.460 29.624 29.700 0.640 0.000 0.491 165 E HN 0.818 nan 8.360 nan 0.000 0.414 166 W N 3.031 124.420 121.300 0.149 0.000 2.804 166 W HA 0.691 5.351 4.660 -0.000 0.000 0.352 166 W C -0.936 175.682 176.519 0.164 0.000 1.153 166 W CA -1.376 56.059 57.345 0.150 0.000 1.119 166 W CB 1.091 30.594 29.460 0.072 0.000 1.448 166 W HN 0.384 nan 8.180 nan 0.000 0.600 167 Y N 2.710 122.823 120.300 -0.311 0.000 2.489 167 Y HA 0.292 4.842 4.550 -0.000 0.000 0.339 167 Y C -0.075 175.601 175.900 -0.374 0.000 1.135 167 Y CA -1.099 56.705 58.100 -0.494 0.000 1.321 167 Y CB 0.373 38.702 38.460 -0.219 0.000 1.098 167 Y HN 0.452 nan 8.280 nan 0.000 0.590 168 R N 3.595 123.810 120.500 -0.475 0.000 2.539 168 R HA 0.353 4.693 4.340 -0.000 0.000 0.275 168 R C -0.843 175.394 176.300 -0.105 0.000 1.077 168 R CA 0.192 56.169 56.100 -0.204 0.000 1.097 168 R CB 1.449 31.622 30.300 -0.211 0.000 1.018 168 R HN 0.852 nan 8.270 nan 0.000 0.483 169 E N 2.121 122.320 120.200 -0.002 0.000 2.422 169 E HA 0.386 4.736 4.350 -0.000 0.000 0.289 169 E C -0.635 175.992 176.600 0.045 0.000 0.985 169 E CA 0.023 56.441 56.400 0.030 0.000 0.812 169 E CB 0.855 30.615 29.700 0.100 0.000 1.226 169 E HN 0.825 nan 8.360 nan 0.000 0.419 170 G N 3.445 112.268 108.800 0.038 0.000 2.488 170 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 170 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 170 G C -0.826 174.105 174.900 0.052 0.000 1.209 170 G CA -0.075 45.063 45.100 0.064 0.000 0.929 170 G HN 0.717 nan 8.290 nan 0.000 0.578 171 R N -0.810 119.749 120.500 0.098 0.000 2.514 171 R HA 0.610 4.950 4.340 -0.000 0.000 0.296 171 R C -1.590 174.655 176.300 -0.092 0.000 1.012 171 R CA -0.601 55.509 56.100 0.017 0.000 0.897 171 R CB 1.866 32.197 30.300 0.051 0.000 1.184 171 R HN 0.826 nan 8.270 nan 0.000 0.440 172 V N 6.184 125.978 119.914 -0.200 0.000 2.439 172 V HA 0.351 4.471 4.120 -0.000 0.000 0.277 172 V C -2.314 173.601 176.094 -0.298 0.000 1.008 172 V CA -1.213 60.924 62.300 -0.271 0.000 0.846 172 V CB 1.630 33.394 31.823 -0.098 0.000 1.031 172 V HN 0.766 nan 8.190 nan 0.000 0.441 173 P HA 0.306 nan 4.420 nan 0.000 0.227 173 P C 0.693 177.930 177.300 -0.106 0.000 1.815 173 P CA -0.428 62.528 63.100 -0.242 0.000 1.134 173 P CB 1.269 32.791 31.700 -0.298 0.000 1.795 174 L N 2.280 123.486 121.223 -0.027 0.000 2.081 174 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 174 L C 1.629 178.503 176.870 0.007 0.000 1.080 174 L CA 2.232 57.085 54.840 0.021 0.000 0.754 174 L CB -1.079 40.990 42.059 0.017 0.000 0.893 174 L HN 0.287 nan 8.230 nan 0.000 0.433 175 H N -0.827 118.215 119.070 -0.047 0.000 2.489 175 H HA 0.018 4.574 4.556 -0.000 0.000 0.293 175 H C 0.211 175.525 175.328 -0.022 0.000 1.066 175 H CA 1.101 57.130 56.048 -0.033 0.000 1.305 175 H CB -0.493 29.244 29.762 -0.040 0.000 1.386 175 H HN 0.348 nan 8.280 nan 0.000 0.551 176 T N 2.185 116.783 114.554 0.073 0.000 2.761 176 T HA 0.035 4.385 4.350 -0.000 0.000 0.296 176 T C 1.189 175.916 174.700 0.044 0.000 0.934 176 T CA -0.485 61.644 62.100 0.049 0.000 1.091 176 T CB 1.087 69.974 68.868 0.032 0.000 0.896 176 T HN 0.041 nan 8.240 nan 0.000 0.515 177 L N 3.364 124.610 121.223 0.037 0.000 2.005 177 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 177 L C 2.685 179.583 176.870 0.047 0.000 1.072 177 L CA 1.749 56.606 54.840 0.028 0.000 0.744 177 L CB -1.129 40.939 42.059 0.016 0.000 0.895 177 L HN 0.718 nan 8.230 nan 0.000 0.433 178 R N 0.660 121.193 120.500 0.055 0.000 2.357 178 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 178 R C 0.435 176.795 176.300 0.101 0.000 1.047 178 R CA 0.510 56.648 56.100 0.063 0.000 1.034 178 R CB -0.368 29.966 30.300 0.057 0.000 0.875 178 R HN 0.212 nan 8.270 nan 0.000 0.473 179 A N 1.803 124.708 122.820 0.140 0.000 2.289 179 A HA 0.146 4.466 4.320 -0.000 0.000 0.298 179 A C -0.865 176.869 177.584 0.251 0.000 1.208 179 A CA -0.641 51.555 52.037 0.266 0.000 0.845 179 A CB 0.792 19.998 19.000 0.342 0.000 1.125 179 A HN 0.291 nan 8.150 nan 0.000 0.517 180 D N 2.087 122.612 120.400 0.210 0.000 2.401 180 D HA 0.239 4.879 4.640 -0.000 0.000 0.254 180 D C -0.558 175.882 176.300 0.233 0.000 1.192 180 D CA 0.551 54.630 54.000 0.132 0.000 0.885 180 D CB 0.153 40.962 40.800 0.015 0.000 1.147 180 D HN 0.211 nan 8.370 nan 0.000 0.478 181 I N 3.770 124.459 120.570 0.198 0.000 2.531 181 I HA 0.120 4.290 4.170 -0.000 0.000 0.283 181 I C -0.457 175.764 176.117 0.173 0.000 1.083 181 I CA -0.704 60.745 61.300 0.249 0.000 1.071 181 I CB 1.528 39.692 38.000 0.273 0.000 1.210 181 I HN 0.284 nan 8.210 nan 0.000 0.450 182 D N 5.765 126.261 120.400 0.160 0.000 2.249 182 D HA 0.421 5.060 4.640 -0.000 0.000 0.246 182 D C -1.125 175.243 176.300 0.114 0.000 1.114 182 D CA 0.322 54.386 54.000 0.107 0.000 0.854 182 D CB 0.975 41.815 40.800 0.067 0.000 1.132 182 D HN 0.398 nan 8.370 nan 0.000 0.461 183 Y N 2.774 123.011 120.300 -0.106 0.000 2.562 183 Y HA 0.542 5.092 4.550 -0.000 0.000 0.345 183 Y C -1.127 174.654 175.900 -0.200 0.000 1.045 183 Y CA -0.619 57.310 58.100 -0.285 0.000 1.028 183 Y CB 1.427 39.570 38.460 -0.527 0.000 1.297 183 Y HN 0.517 nan 8.280 nan 0.000 0.463 184 N N 0.142 118.150 118.700 -1.153 0.000 3.449 184 N HA 0.674 5.414 4.740 -0.000 0.000 0.312 184 N C -1.893 173.066 175.510 -0.918 0.000 1.582 184 N CA -0.695 51.867 53.050 -0.813 0.000 0.850 184 N CB 2.374 40.652 38.487 -0.347 0.000 1.822 184 N HN 0.664 nan 8.380 nan 0.000 0.577 185 T N -0.547 113.749 114.554 -0.429 0.000 2.883 185 T HA 0.685 5.035 4.350 -0.000 0.000 0.296 185 T C -1.491 173.124 174.700 -0.141 0.000 1.117 185 T CA -0.554 61.383 62.100 -0.271 0.000 1.006 185 T CB 1.603 70.377 68.868 -0.156 0.000 1.191 185 T HN 0.262 nan 8.240 nan 0.000 0.508 186 S N 1.070 116.722 115.700 -0.080 0.000 2.392 186 S HA 0.218 4.688 4.470 -0.000 0.000 0.246 186 S C -1.120 173.479 174.600 -0.000 0.000 0.999 186 S CA -0.595 57.587 58.200 -0.030 0.000 1.059 186 S CB 0.312 63.495 63.200 -0.028 0.000 1.194 186 S HN 0.638 nan 8.310 nan 0.000 0.421 187 E N 2.163 122.376 120.200 0.022 0.000 2.384 187 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 187 E C 0.071 176.717 176.600 0.076 0.000 1.012 187 E CA -0.021 56.398 56.400 0.032 0.000 0.901 187 E CB 0.770 30.505 29.700 0.059 0.000 0.967 187 E HN 0.568 nan 8.360 nan 0.000 0.435 188 A N 3.334 126.170 122.820 0.026 0.000 2.273 188 A HA 0.306 4.626 4.320 -0.000 0.000 0.315 188 A C -1.177 176.406 177.584 -0.002 0.000 1.256 188 A CA -0.745 51.319 52.037 0.046 0.000 0.851 188 A CB 0.299 19.300 19.000 0.001 0.000 1.172 188 A HN 0.598 nan 8.150 nan 0.000 0.508 189 H N 2.330 121.352 119.070 -0.081 0.000 2.982 189 H HA 0.284 4.840 4.556 -0.000 0.000 0.261 189 H C 1.158 176.396 175.328 -0.149 0.000 1.603 189 H CA 0.721 56.709 56.048 -0.101 0.000 1.398 189 H CB -0.090 29.631 29.762 -0.069 0.000 1.693 189 H HN 0.708 nan 8.280 nan 0.000 0.535 190 T N -1.348 113.086 114.554 -0.199 0.000 2.813 190 T HA 0.004 4.354 4.350 -0.000 0.000 0.297 190 T C 1.495 175.965 174.700 -0.382 0.000 1.036 190 T CA -0.376 61.499 62.100 -0.376 0.000 1.044 190 T CB 0.872 69.280 68.868 -0.768 0.000 0.993 190 T HN 0.552 nan 8.240 nan 0.000 0.535 191 T N -0.687 113.677 114.554 -0.317 0.000 3.496 191 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 191 T C 0.490 175.207 174.700 0.028 0.000 1.134 191 T CA 0.535 62.589 62.100 -0.077 0.000 0.993 191 T CB -1.307 67.596 68.868 0.059 0.000 1.018 191 T HN 1.001 nan 8.240 nan 0.000 0.571 192 Y N -3.367 116.933 120.300 0.001 0.000 3.027 192 Y HA 0.563 5.113 4.550 -0.000 0.000 0.315 192 Y C 0.331 176.217 175.900 -0.022 0.000 0.943 192 Y CA -1.069 57.026 58.100 -0.008 0.000 1.173 192 Y CB 0.022 38.477 38.460 -0.009 0.000 1.426 192 Y HN 0.326 nan 8.280 nan 0.000 0.574 193 G N 0.143 108.774 108.800 -0.280 0.000 2.578 193 G HA2 0.546 4.506 3.960 -0.000 0.000 0.302 193 G HA3 0.546 4.506 3.960 -0.000 0.000 0.302 193 G C -2.047 172.703 174.900 -0.250 0.000 1.243 193 G CA -0.331 44.675 45.100 -0.157 0.000 0.843 193 G HN 0.220 nan 8.290 nan 0.000 0.486 194 V N 1.115 120.908 119.914 -0.200 0.000 2.568 194 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 194 V C -0.606 175.396 176.094 -0.153 0.000 1.002 194 V CA -0.294 61.859 62.300 -0.245 0.000 0.879 194 V CB 1.110 32.739 31.823 -0.323 0.000 1.040 194 V HN 0.569 nan 8.190 nan 0.000 0.457 195 I N 4.106 124.600 120.570 -0.126 0.000 2.312 195 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 195 I C 1.184 177.281 176.117 -0.033 0.000 1.031 195 I CA -0.055 61.207 61.300 -0.065 0.000 1.293 195 I CB 1.301 39.272 38.000 -0.050 0.000 1.403 195 I HN 0.641 nan 8.210 nan 0.000 0.484 196 G N 6.123 114.914 108.800 -0.016 0.000 2.380 196 G HA2 0.450 4.410 3.960 -0.000 0.000 0.262 196 G HA3 0.450 4.410 3.960 -0.000 0.000 0.262 196 G C -0.398 174.523 174.900 0.036 0.000 1.243 196 G CA -0.204 44.898 45.100 0.003 0.000 0.865 196 G HN 0.381 nan 8.290 nan 0.000 0.513 197 V N 3.123 123.051 119.914 0.023 0.000 2.459 197 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 197 V C -0.049 176.038 176.094 -0.012 0.000 1.029 197 V CA -0.756 61.569 62.300 0.041 0.000 0.874 197 V CB 1.671 33.514 31.823 0.032 0.000 0.985 197 V HN 0.720 nan 8.190 nan 0.000 0.438 198 K N 3.336 123.766 120.400 0.050 0.000 2.471 198 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 198 K C -1.537 175.106 176.600 0.071 0.000 0.938 198 K CA -0.676 55.562 56.287 -0.082 0.000 0.796 198 K CB 2.791 35.323 32.500 0.054 0.000 1.161 198 K HN 0.486 nan 8.250 nan 0.000 0.425 199 V N 3.338 123.159 119.914 -0.155 0.000 2.525 199 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 199 V C -1.318 174.844 176.094 0.112 0.000 1.034 199 V CA -0.536 61.849 62.300 0.141 0.000 0.863 199 V CB 0.817 32.691 31.823 0.085 0.000 0.999 199 V HN 0.738 nan 8.190 nan 0.000 0.423 200 W N 5.977 127.396 121.300 0.198 0.000 2.449 200 W HA 0.677 5.337 4.660 -0.000 0.000 0.331 200 W C -0.486 176.128 176.519 0.159 0.000 1.119 200 W CA -0.811 56.665 57.345 0.218 0.000 1.240 200 W CB 1.903 31.482 29.460 0.199 0.000 1.251 200 W HN 0.473 nan 8.180 nan 0.000 0.576 201 I N 2.900 123.690 120.570 0.366 0.000 2.499 201 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 201 I C -1.051 175.256 176.117 0.317 0.000 1.048 201 I CA -0.888 60.577 61.300 0.275 0.000 1.062 201 I CB 1.941 40.038 38.000 0.161 0.000 1.238 201 I HN 0.118 nan 8.210 nan 0.000 0.426 202 F N 6.808 126.838 119.950 0.134 0.000 2.385 202 F HA 0.422 4.949 4.527 -0.000 0.000 0.360 202 F C 0.587 176.430 175.800 0.073 0.000 1.122 202 F CA -0.439 57.624 58.000 0.104 0.000 1.090 202 F CB 1.041 40.096 39.000 0.092 0.000 1.150 202 F HN 0.366 nan 8.300 nan 0.000 0.472 203 K N 3.539 123.666 120.400 -0.454 0.000 2.367 203 K HA 0.502 4.822 4.320 -0.000 0.000 0.195 203 K C 0.832 177.040 176.600 -0.654 0.000 1.060 203 K CA 0.368 56.392 56.287 -0.439 0.000 1.022 203 K CB 0.677 33.077 32.500 -0.168 0.000 0.894 203 K HN 0.925 nan 8.250 nan 0.000 0.540 204 G N 0.574 108.759 108.800 -1.024 0.000 2.217 204 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.126 204 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.126 204 G C -0.540 174.291 174.900 -0.114 0.000 1.293 204 G CA -0.600 44.037 45.100 -0.772 0.000 1.219 204 G HN -0.026 nan 8.290 nan 0.000 0.477 205 E N 0.166 120.344 120.200 -0.037 0.000 4.032 205 E HA 0.266 4.616 4.350 -0.000 0.000 0.574 205 E C 1.563 178.198 176.600 0.058 0.000 0.258 205 E CA -0.047 56.385 56.400 0.054 0.000 3.629 205 E CB -0.329 29.389 29.700 0.029 0.000 2.366 205 E HN 0.588 nan 8.360 nan 0.000 0.316 206 I N 0.000 120.594 120.570 0.039 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.323 61.300 0.038 0.000 1.566 206 I CB 0.000 38.017 38.000 0.028 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494