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 1ky2_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRKKNILKVI ILGDSGVGKT SLMHRYVNDK YSQQYKATIG ADFLTKEVTV DATA SEQUENCE DGDKVATMQV WDTAGQERFQ SLGVAFYRGA DCCVLVYDVT NASSFENIKS DATA SEQUENCE WRDEFLVHAN VNSPETFPFV ILGNKIDAEE SKKIVSEKSA QELAKSLGDI DATA SEQUENCE PLFLTSAKNA INVDTAFEEI ARSALQQNQA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.206 58.200 0.009 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 R N 1.713 122.222 120.500 0.015 0.000 2.105 4 R HA 0.357 4.693 4.340 -0.006 0.000 0.214 4 R C 0.013 176.327 176.300 0.024 0.000 1.091 4 R CA 0.667 56.779 56.100 0.019 0.000 1.007 4 R CB -0.023 30.289 30.300 0.021 0.000 0.912 4 R HN 0.295 nan 8.270 nan 0.000 0.450 5 K N 1.821 122.235 120.400 0.023 0.000 2.349 5 K HA 0.305 4.622 4.320 -0.006 0.000 0.288 5 K C -0.145 176.469 176.600 0.024 0.000 1.058 5 K CA 0.129 56.432 56.287 0.026 0.000 0.953 5 K CB 0.980 33.495 32.500 0.025 0.000 0.997 5 K HN 0.046 nan 8.250 nan 0.000 0.477 6 K N 1.857 122.272 120.400 0.026 0.000 2.435 6 K HA 0.200 4.516 4.320 -0.006 0.000 0.251 6 K C -0.550 176.067 176.600 0.027 0.000 0.954 6 K CA -0.950 55.352 56.287 0.025 0.000 0.820 6 K CB 1.191 33.707 32.500 0.025 0.000 1.292 6 K HN 0.583 nan 8.250 nan 0.000 0.436 7 N N 2.269 120.985 118.700 0.026 0.000 2.671 7 N HA 0.119 4.855 4.740 -0.006 0.000 0.274 7 N C 0.001 175.531 175.510 0.033 0.000 1.188 7 N CA -0.759 52.308 53.050 0.028 0.000 1.065 7 N CB -0.967 37.535 38.487 0.024 0.000 1.415 7 N HN 0.639 nan 8.380 nan 0.000 0.511 8 I N -0.167 120.426 120.570 0.038 0.000 3.004 8 I HA 0.214 4.380 4.170 -0.006 0.000 0.287 8 I C 0.001 176.152 176.117 0.056 0.000 1.144 8 I CA -0.379 60.949 61.300 0.047 0.000 1.353 8 I CB 0.347 38.375 38.000 0.046 0.000 1.417 8 I HN 0.160 nan 8.210 nan 0.000 0.602 9 L N 3.344 124.608 121.223 0.068 0.000 2.255 9 L HA 0.423 4.759 4.340 -0.006 0.000 0.289 9 L C 0.240 177.178 176.870 0.113 0.000 1.046 9 L CA -0.492 54.392 54.840 0.074 0.000 0.816 9 L CB 0.334 42.433 42.059 0.066 0.000 1.197 9 L HN 0.669 nan 8.230 nan 0.000 0.427 10 K N 3.528 124.001 120.400 0.122 0.000 2.262 10 K HA 0.495 4.812 4.320 -0.006 0.000 0.282 10 K C -1.114 175.594 176.600 0.180 0.000 1.066 10 K CA -0.456 55.941 56.287 0.184 0.000 0.901 10 K CB 1.130 33.712 32.500 0.136 0.000 1.089 10 K HN 0.351 nan 8.250 nan 0.000 0.476 11 V N 6.191 126.260 119.914 0.259 0.000 2.448 11 V HA 0.395 4.512 4.120 -0.006 0.000 0.295 11 V C -0.249 176.003 176.094 0.262 0.000 1.025 11 V CA -0.985 61.433 62.300 0.196 0.000 0.859 11 V CB 1.529 33.469 31.823 0.195 0.000 0.988 11 V HN 0.672 nan 8.190 nan 0.000 0.431 12 I N 5.586 126.232 120.570 0.127 0.000 2.354 12 I HA 0.485 4.652 4.170 -0.006 0.000 0.292 12 I C -0.151 175.999 176.117 0.055 0.000 0.989 12 I CA -0.429 60.961 61.300 0.149 0.000 1.188 12 I CB 1.774 39.784 38.000 0.016 0.000 1.342 12 I HN 0.461 nan 8.210 nan 0.000 0.457 13 I N 6.939 127.584 120.570 0.125 0.000 2.321 13 I HA 0.403 4.569 4.170 -0.006 0.000 0.291 13 I C -0.201 175.885 176.117 -0.051 0.000 0.998 13 I CA -0.368 60.951 61.300 0.031 0.000 1.227 13 I CB 1.150 39.202 38.000 0.086 0.000 1.368 13 I HN 0.279 nan 8.210 nan 0.000 0.466 14 L N 5.478 126.591 121.223 -0.184 0.000 2.319 14 L HA 0.984 5.320 4.340 -0.006 0.000 0.267 14 L C 0.234 176.704 176.870 -0.667 0.000 1.011 14 L CA -0.651 53.924 54.840 -0.441 0.000 0.818 14 L CB 2.145 43.973 42.059 -0.384 0.000 1.316 14 L HN 0.792 nan 8.230 nan 0.000 0.432 15 G N 0.150 108.148 108.800 -1.337 0.000 2.350 15 G HA2 0.110 4.066 3.960 -0.006 0.000 0.304 15 G HA3 0.110 4.066 3.960 -0.006 0.000 0.304 15 G C -1.992 172.601 174.900 -0.512 0.000 1.421 15 G CA -0.933 43.562 45.100 -1.010 0.000 0.934 15 G HN 0.411 nan 8.290 nan 0.000 0.632 16 D N 0.094 120.569 120.400 0.126 0.000 2.378 16 D HA 0.399 5.035 4.640 -0.006 0.000 0.238 16 D C 1.094 177.506 176.300 0.187 0.000 1.180 16 D CA 0.535 54.743 54.000 0.347 0.000 0.895 16 D CB 1.269 42.282 40.800 0.356 0.000 1.192 16 D HN 0.453 nan 8.370 nan 0.000 0.438 17 S N -0.251 115.580 115.700 0.218 0.000 2.552 17 S HA 0.336 4.802 4.470 -0.006 0.000 0.289 17 S C 1.275 175.966 174.600 0.152 0.000 1.304 17 S CA 0.704 59.009 58.200 0.176 0.000 1.063 17 S CB 0.059 63.371 63.200 0.186 0.000 0.848 17 S HN 0.675 nan 8.310 nan 0.000 0.499 18 G N 2.086 110.968 108.800 0.137 0.000 2.194 18 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.236 18 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.236 18 G C 0.766 175.738 174.900 0.120 0.000 0.987 18 G CA 0.541 45.719 45.100 0.129 0.000 0.635 18 G HN 1.704 nan 8.290 nan 0.000 0.520 19 V N -1.748 118.232 119.914 0.110 0.000 3.041 19 V HA 0.536 4.652 4.120 -0.006 0.000 0.260 19 V C 1.879 178.023 176.094 0.083 0.000 1.105 19 V CA 1.707 64.064 62.300 0.094 0.000 1.125 19 V CB -0.157 31.718 31.823 0.087 0.000 0.730 19 V HN 2.297 nan 8.190 nan 0.000 0.479 20 G N 0.363 109.224 108.800 0.100 0.000 2.151 20 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.156 20 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.156 20 G C 0.471 175.432 174.900 0.102 0.000 1.017 20 G CA 0.278 45.454 45.100 0.128 0.000 0.686 20 G HN 0.486 nan 8.290 nan 0.000 0.503 21 K N -0.381 120.057 120.400 0.065 0.000 2.032 21 K HA -0.086 4.230 4.320 -0.006 0.000 0.209 21 K C 2.528 179.149 176.600 0.035 0.000 1.048 21 K CA 1.929 58.244 56.287 0.046 0.000 0.927 21 K CB -0.314 32.196 32.500 0.016 0.000 0.712 21 K HN 0.311 nan 8.250 nan 0.000 0.441 22 T N 0.998 115.551 114.554 -0.002 0.000 2.788 22 T HA -0.099 4.247 4.350 -0.006 0.000 0.268 22 T C 2.115 176.720 174.700 -0.157 0.000 1.044 22 T CA 1.472 63.499 62.100 -0.122 0.000 1.139 22 T CB -0.169 68.568 68.868 -0.218 0.000 0.867 22 T HN 0.155 nan 8.240 nan 0.000 0.454 23 S N 1.383 117.091 115.700 0.012 0.000 2.368 23 S HA 0.017 4.483 4.470 -0.006 0.000 0.225 23 S C 2.013 176.752 174.600 0.232 0.000 1.030 23 S CA 0.876 59.229 58.200 0.255 0.000 0.999 23 S CB -0.443 63.044 63.200 0.477 0.000 0.844 23 S HN 0.355 nan 8.310 nan 0.000 0.459 24 L N 0.873 122.194 121.223 0.164 0.000 2.056 24 L HA -0.074 4.262 4.340 -0.006 0.000 0.207 24 L C 2.575 179.508 176.870 0.104 0.000 1.078 24 L CA 1.218 56.157 54.840 0.166 0.000 0.749 24 L CB -0.430 41.742 42.059 0.189 0.000 0.901 24 L HN 0.362 nan 8.230 nan 0.000 0.433 25 M N -1.110 118.510 119.600 0.033 0.000 2.117 25 M HA -0.243 4.233 4.480 -0.006 0.000 0.262 25 M C 2.400 178.587 176.300 -0.189 0.000 1.065 25 M CA 1.760 57.004 55.300 -0.095 0.000 1.114 25 M CB -0.270 32.231 32.600 -0.165 0.000 1.361 25 M HN 0.287 nan 8.290 nan 0.000 0.408 26 H N -0.725 118.294 119.070 -0.084 0.000 2.428 26 H HA -0.098 4.455 4.556 -0.006 0.000 0.296 26 H C 2.136 177.472 175.328 0.013 0.000 1.062 26 H CA 1.700 57.713 56.048 -0.057 0.000 1.350 26 H CB -0.199 29.529 29.762 -0.056 0.000 1.403 26 H HN 0.339 nan 8.280 nan 0.000 0.533 27 R N 0.744 121.351 120.500 0.178 0.000 2.081 27 R HA -0.170 4.167 4.340 -0.006 0.000 0.235 27 R C 2.135 178.470 176.300 0.060 0.000 1.131 27 R CA 1.346 57.532 56.100 0.144 0.000 0.960 27 R CB -1.157 29.242 30.300 0.165 0.000 0.856 27 R HN 0.238 nan 8.270 nan 0.000 0.436 28 Y N 0.023 120.215 120.300 -0.180 0.000 2.089 28 Y HA -0.107 4.438 4.550 -0.007 0.000 0.282 28 Y C 1.956 177.691 175.900 -0.275 0.000 1.139 28 Y CA 1.950 59.842 58.100 -0.348 0.000 1.123 28 Y CB -0.489 37.441 38.460 -0.884 0.000 0.980 28 Y HN -0.066 nan 8.280 nan 0.000 0.493 29 V N 0.659 120.316 119.914 -0.428 0.000 2.488 29 V HA -0.169 3.947 4.120 -0.006 0.000 0.246 29 V C 1.231 177.162 176.094 -0.272 0.000 1.046 29 V CA 1.993 64.008 62.300 -0.475 0.000 1.053 29 V CB -0.418 31.189 31.823 -0.359 0.000 0.679 29 V HN 0.442 nan 8.190 nan 0.000 0.458 30 N N -0.894 117.725 118.700 -0.134 0.000 2.171 30 N HA 0.069 4.805 4.740 -0.006 0.000 0.212 30 N C 0.326 175.829 175.510 -0.010 0.000 1.184 30 N CA 0.283 53.306 53.050 -0.044 0.000 0.888 30 N CB 0.388 38.910 38.487 0.059 0.000 1.038 30 N HN 0.371 nan 8.380 nan 0.000 0.517 31 D N 1.292 121.683 120.400 -0.015 0.000 2.702 31 D HA -0.196 4.440 4.640 -0.006 0.000 0.233 31 D C -0.731 175.606 176.300 0.062 0.000 1.164 31 D CA 1.250 55.261 54.000 0.020 0.000 0.638 31 D CB -0.853 39.944 40.800 -0.005 0.000 1.041 31 D HN 0.332 nan 8.370 nan 0.000 0.422 32 K N -0.036 120.431 120.400 0.110 0.000 2.443 32 K HA 0.559 4.875 4.320 -0.006 0.000 0.251 32 K C -1.096 175.650 176.600 0.245 0.000 0.972 32 K CA -1.024 55.345 56.287 0.136 0.000 0.833 32 K CB 2.145 34.702 32.500 0.096 0.000 1.317 32 K HN 0.082 nan 8.250 nan 0.000 0.441 33 Y N 0.271 120.615 120.300 0.072 0.000 2.386 33 Y HA 0.341 4.887 4.550 -0.006 0.000 0.334 33 Y C -1.164 174.715 175.900 -0.035 0.000 1.002 33 Y CA -0.533 57.621 58.100 0.090 0.000 1.068 33 Y CB 2.038 40.538 38.460 0.067 0.000 1.203 33 Y HN 0.545 nan 8.280 nan 0.000 0.443 34 S N 4.342 119.584 115.700 -0.763 0.000 2.454 34 S HA 0.206 4.673 4.470 -0.006 0.000 0.306 34 S C 0.638 174.469 174.600 -1.282 0.000 1.100 34 S CA -0.544 57.102 58.200 -0.924 0.000 1.087 34 S CB 1.824 64.417 63.200 -1.012 0.000 1.019 34 S HN 0.935 nan 8.310 nan 0.000 0.480 35 Q N 2.977 122.343 119.800 -0.724 0.000 2.226 35 Q HA 0.035 4.372 4.340 -0.006 0.000 0.204 35 Q C -0.068 175.676 176.000 -0.426 0.000 0.975 35 Q CA 1.657 57.186 55.803 -0.457 0.000 0.866 35 Q CB 0.118 28.776 28.738 -0.133 0.000 0.915 35 Q HN 0.781 nan 8.270 nan 0.000 0.440 36 Q N 0.146 119.640 119.800 -0.510 0.000 2.414 36 Q HA 0.264 4.601 4.340 -0.006 0.000 0.256 36 Q C -1.628 174.125 176.000 -0.411 0.000 0.974 36 Q CA -0.458 55.141 55.803 -0.340 0.000 0.723 36 Q CB 1.281 29.907 28.738 -0.185 0.000 1.281 36 Q HN 0.164 nan 8.270 nan 0.000 0.470 37 Y N 0.815 121.036 120.300 -0.131 0.000 2.320 37 Y HA 0.276 4.823 4.550 -0.005 0.000 0.324 37 Y C 0.662 176.523 175.900 -0.066 0.000 1.190 37 Y CA -0.653 57.379 58.100 -0.113 0.000 1.215 37 Y CB 0.823 39.224 38.460 -0.098 0.000 1.221 37 Y HN 0.239 nan 8.280 nan 0.000 0.486 38 K N 1.463 121.924 120.400 0.101 0.000 2.319 38 K HA 0.401 4.717 4.320 -0.006 0.000 0.265 38 K C 0.024 176.648 176.600 0.041 0.000 1.000 38 K CA -0.360 55.946 56.287 0.032 0.000 0.943 38 K CB 0.395 32.879 32.500 -0.027 0.000 0.950 38 K HN 0.791 nan 8.250 nan 0.000 0.485 39 A N 2.185 125.019 122.820 0.024 0.000 2.531 39 A HA 0.024 4.340 4.320 -0.006 0.000 0.236 39 A C 0.012 177.561 177.584 -0.059 0.000 1.062 39 A CA 0.157 52.223 52.037 0.049 0.000 0.760 39 A CB -0.059 19.041 19.000 0.166 0.000 0.995 39 A HN 0.637 nan 8.150 nan 0.000 0.501 40 T N 2.678 117.245 114.554 0.021 0.000 2.884 40 T HA 0.460 4.806 4.350 -0.006 0.000 0.298 40 T C 0.025 174.709 174.700 -0.026 0.000 0.998 40 T CA 0.519 62.613 62.100 -0.010 0.000 1.124 40 T CB 0.031 68.924 68.868 0.041 0.000 0.931 40 T HN 0.398 nan 8.240 nan 0.000 0.531 41 I N 2.521 123.035 120.570 -0.093 0.000 2.465 41 I HA 0.538 4.705 4.170 -0.006 0.000 0.291 41 I C 1.026 177.147 176.117 0.006 0.000 1.014 41 I CA -0.318 60.943 61.300 -0.064 0.000 1.093 41 I CB 1.504 39.371 38.000 -0.222 0.000 1.267 41 I HN 0.898 nan 8.210 nan 0.000 0.431 42 G N 5.012 113.861 108.800 0.082 0.000 2.531 42 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.274 42 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.274 42 G C -0.412 174.498 174.900 0.017 0.000 1.159 42 G CA 0.022 45.158 45.100 0.061 0.000 0.969 42 G HN 1.335 nan 8.290 nan 0.000 0.554 43 A N 0.607 123.368 122.820 -0.098 0.000 2.491 43 A HA 0.681 4.997 4.320 -0.006 0.000 0.293 43 A C -0.771 176.745 177.584 -0.113 0.000 1.047 43 A CA 0.731 52.654 52.037 -0.190 0.000 0.735 43 A CB 1.481 19.927 19.000 -0.924 0.000 1.281 43 A HN 1.747 nan 8.150 nan 0.000 0.398 44 D N 0.463 120.798 120.400 -0.108 0.000 2.592 44 D HA 0.788 5.425 4.640 -0.006 0.000 0.263 44 D C -0.696 175.391 176.300 -0.354 0.000 1.132 44 D CA -0.361 53.477 54.000 -0.271 0.000 0.996 44 D CB 1.685 42.331 40.800 -0.257 0.000 1.442 44 D HN 0.701 nan 8.370 nan 0.000 0.486 45 F N -1.746 117.809 119.950 -0.658 0.000 2.629 45 F HA 0.742 5.264 4.527 -0.008 0.000 0.316 45 F C -1.728 173.822 175.800 -0.417 0.000 1.081 45 F CA -1.174 56.421 58.000 -0.675 0.000 0.954 45 F CB 1.466 39.707 39.000 -1.265 0.000 1.337 45 F HN 0.242 nan 8.300 nan 0.000 0.474 46 L N 1.187 122.315 121.223 -0.159 0.000 2.323 46 L HA 0.795 5.131 4.340 -0.006 0.000 0.265 46 L C -0.447 176.436 176.870 0.021 0.000 1.012 46 L CA -0.962 53.779 54.840 -0.164 0.000 0.820 46 L CB 2.813 44.728 42.059 -0.240 0.000 1.334 46 L HN 0.977 nan 8.230 nan 0.000 0.427 47 T N -1.476 113.072 114.554 -0.011 0.000 2.908 47 T HA 0.559 4.905 4.350 -0.006 0.000 0.290 47 T C -0.797 173.867 174.700 -0.061 0.000 1.034 47 T CA -0.887 61.229 62.100 0.027 0.000 1.010 47 T CB 2.437 71.349 68.868 0.072 0.000 1.068 47 T HN 0.535 nan 8.240 nan 0.000 0.481 48 K N 1.176 121.539 120.400 -0.061 0.000 2.507 48 K HA 0.309 4.625 4.320 -0.006 0.000 0.251 48 K C -0.964 175.593 176.600 -0.072 0.000 0.943 48 K CA -0.483 55.722 56.287 -0.137 0.000 0.794 48 K CB 2.328 34.638 32.500 -0.316 0.000 1.188 48 K HN 0.841 nan 8.250 nan 0.000 0.428 49 E N 2.917 123.076 120.200 -0.069 0.000 2.313 49 E HA 0.300 4.646 4.350 -0.006 0.000 0.276 49 E C -0.753 175.826 176.600 -0.035 0.000 1.031 49 E CA -0.641 55.739 56.400 -0.033 0.000 0.857 49 E CB 1.170 30.855 29.700 -0.025 0.000 1.040 49 E HN 0.418 nan 8.360 nan 0.000 0.408 50 V N 0.371 120.284 119.914 -0.000 0.000 3.181 50 V HA 0.637 4.754 4.120 -0.006 0.000 0.308 50 V C -0.616 175.492 176.094 0.022 0.000 1.214 50 V CA -0.827 61.483 62.300 0.015 0.000 1.053 50 V CB 2.044 33.907 31.823 0.066 0.000 1.069 50 V HN 0.591 nan 8.190 nan 0.000 0.441 51 T N 1.423 115.993 114.554 0.026 0.000 2.807 51 T HA 0.670 5.016 4.350 -0.006 0.000 0.279 51 T C -0.567 174.152 174.700 0.032 0.000 0.993 51 T CA -0.369 61.745 62.100 0.023 0.000 0.970 51 T CB 1.479 70.357 68.868 0.015 0.000 0.950 51 T HN 0.771 nan 8.240 nan 0.000 0.441 52 V N 3.281 123.211 119.914 0.027 0.000 2.370 52 V HA 0.305 4.421 4.120 -0.006 0.000 0.279 52 V C 0.510 176.616 176.094 0.019 0.000 1.029 52 V CA -0.548 61.768 62.300 0.026 0.000 0.870 52 V CB 0.931 32.768 31.823 0.023 0.000 0.984 52 V HN 1.066 nan 8.190 nan 0.000 0.451 53 D N 4.275 124.686 120.400 0.019 0.000 2.697 53 D HA -0.168 4.468 4.640 -0.006 0.000 0.238 53 D C 1.267 177.575 176.300 0.014 0.000 1.152 53 D CA 1.996 56.006 54.000 0.016 0.000 0.666 53 D CB -1.032 39.775 40.800 0.013 0.000 1.037 53 D HN 1.325 nan 8.370 nan 0.000 0.423 54 G N 0.086 108.894 108.800 0.014 0.000 2.550 54 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.233 54 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.233 54 G C 0.767 175.673 174.900 0.010 0.000 1.170 54 G CA 0.552 45.659 45.100 0.012 0.000 0.693 54 G HN 0.528 nan 8.290 nan 0.000 0.512 55 D N 0.353 120.758 120.400 0.010 0.000 2.525 55 D HA 0.134 4.770 4.640 -0.006 0.000 0.231 55 D C 0.232 176.537 176.300 0.009 0.000 1.216 55 D CA 0.011 54.016 54.000 0.008 0.000 0.813 55 D CB 0.587 41.391 40.800 0.007 0.000 1.108 55 D HN 0.406 nan 8.370 nan 0.000 0.524 56 K N 1.612 122.018 120.400 0.011 0.000 2.265 56 K HA 0.443 4.759 4.320 -0.006 0.000 0.267 56 K C -0.319 176.289 176.600 0.014 0.000 0.994 56 K CA -0.514 55.780 56.287 0.011 0.000 0.860 56 K CB 3.100 35.606 32.500 0.011 0.000 1.099 56 K HN -0.231 nan 8.250 nan 0.000 0.448 57 V N 2.271 122.192 119.914 0.012 0.000 2.509 57 V HA 0.609 4.725 4.120 -0.006 0.000 0.284 57 V C 0.005 176.109 176.094 0.017 0.000 1.047 57 V CA -0.325 61.983 62.300 0.014 0.000 0.952 57 V CB 1.232 33.060 31.823 0.009 0.000 0.988 57 V HN 0.985 nan 8.190 nan 0.000 0.469 58 A N 3.454 126.287 122.820 0.022 0.000 2.602 58 A HA 0.839 5.156 4.320 -0.006 0.000 0.290 58 A C -0.570 177.033 177.584 0.031 0.000 1.114 58 A CA -0.608 51.445 52.037 0.028 0.000 0.683 58 A CB 2.011 21.031 19.000 0.034 0.000 1.281 58 A HN 0.606 nan 8.150 nan 0.000 0.416 59 T N 2.634 117.209 114.554 0.036 0.000 2.786 59 T HA 0.504 4.850 4.350 -0.006 0.000 0.283 59 T C -0.213 174.524 174.700 0.063 0.000 0.992 59 T CA -0.342 61.782 62.100 0.039 0.000 0.954 59 T CB 0.631 69.518 68.868 0.032 0.000 0.934 59 T HN 0.513 nan 8.240 nan 0.000 0.440 60 M N 3.118 122.767 119.600 0.080 0.000 2.216 60 M HA 0.324 4.800 4.480 -0.006 0.000 0.356 60 M C 0.146 176.518 176.300 0.119 0.000 1.205 60 M CA -0.275 55.100 55.300 0.126 0.000 1.122 60 M CB 1.130 33.850 32.600 0.201 0.000 1.571 60 M HN 0.587 nan 8.290 nan 0.000 0.464 61 Q N 3.033 122.918 119.800 0.143 0.000 2.394 61 Q HA 0.481 4.817 4.340 -0.006 0.000 0.259 61 Q C -1.701 174.440 176.000 0.235 0.000 1.021 61 Q CA -0.404 55.477 55.803 0.130 0.000 0.805 61 Q CB 1.250 30.010 28.738 0.036 0.000 1.226 61 Q HN 0.590 nan 8.270 nan 0.000 0.476 62 V N 4.467 124.496 119.914 0.192 0.000 2.350 62 V HA 0.311 4.427 4.120 -0.006 0.000 0.276 62 V C -0.804 175.412 176.094 0.203 0.000 1.028 62 V CA -0.612 61.839 62.300 0.252 0.000 0.860 62 V CB 0.448 32.391 31.823 0.200 0.000 0.990 62 V HN 0.689 nan 8.190 nan 0.000 0.453 63 W N 2.903 124.313 121.300 0.183 0.000 2.335 63 W HA 0.494 5.151 4.660 -0.004 0.000 0.307 63 W C 0.132 176.739 176.519 0.146 0.000 1.117 63 W CA -0.322 57.142 57.345 0.199 0.000 1.228 63 W CB 0.889 30.511 29.460 0.269 0.000 1.240 63 W HN 0.484 nan 8.180 nan 0.000 0.468 64 D N 2.021 122.563 120.400 0.237 0.000 2.163 64 D HA 0.502 5.138 4.640 -0.006 0.000 0.248 64 D C -0.146 176.260 176.300 0.177 0.000 1.035 64 D CA -0.081 54.008 54.000 0.147 0.000 0.872 64 D CB 1.278 42.089 40.800 0.018 0.000 1.183 64 D HN 0.300 nan 8.370 nan 0.000 0.445 65 T N -0.499 114.161 114.554 0.176 0.000 2.887 65 T HA 0.774 5.121 4.350 -0.006 0.000 0.292 65 T C -0.481 174.324 174.700 0.176 0.000 1.087 65 T CA -1.078 61.164 62.100 0.236 0.000 1.009 65 T CB 1.347 70.432 68.868 0.363 0.000 1.203 65 T HN 0.365 nan 8.240 nan 0.000 0.518 66 A N 0.429 123.389 122.820 0.235 0.000 2.302 66 A HA 0.638 4.954 4.320 -0.006 0.000 0.295 66 A C 1.407 179.154 177.584 0.270 0.000 1.235 66 A CA -0.195 51.990 52.037 0.246 0.000 0.876 66 A CB -0.188 18.989 19.000 0.295 0.000 1.133 66 A HN 1.200 nan 8.150 nan 0.000 0.533 67 G N 1.530 110.466 108.800 0.228 0.000 2.464 67 G HA2 0.027 3.983 3.960 -0.006 0.000 0.217 67 G HA3 0.027 3.983 3.960 -0.006 0.000 0.217 67 G C 0.616 175.709 174.900 0.323 0.000 1.138 67 G CA 0.211 45.467 45.100 0.260 0.000 0.793 67 G HN 0.776 nan 8.290 nan 0.000 0.539 68 Q N 0.338 120.301 119.800 0.271 0.000 2.267 68 Q HA 0.250 4.587 4.340 -0.006 0.000 0.255 68 Q C 0.449 176.521 176.000 0.121 0.000 0.923 68 Q CA -0.298 55.598 55.803 0.155 0.000 0.925 68 Q CB 1.746 30.493 28.738 0.015 0.000 1.195 68 Q HN 0.380 nan 8.270 nan 0.000 0.417 69 E N 2.209 122.455 120.200 0.076 0.000 2.118 69 E HA -0.253 4.094 4.350 -0.006 0.000 0.195 69 E C 1.738 178.345 176.600 0.012 0.000 0.992 69 E CA 1.340 57.780 56.400 0.066 0.000 0.804 69 E CB 0.020 29.739 29.700 0.030 0.000 0.741 69 E HN 0.538 nan 8.360 nan 0.000 0.458 70 R N 0.087 120.513 120.500 -0.124 0.000 2.193 70 R HA -0.095 4.242 4.340 -0.006 0.000 0.229 70 R C 1.138 177.409 176.300 -0.047 0.000 1.110 70 R CA 1.132 57.126 56.100 -0.178 0.000 0.988 70 R CB -0.215 29.858 30.300 -0.379 0.000 0.871 70 R HN 0.074 nan 8.270 nan 0.000 0.458 71 F N 1.302 121.305 119.950 0.088 0.000 2.664 71 F HA 0.276 4.798 4.527 -0.010 0.000 0.303 71 F C 0.438 176.301 175.800 0.105 0.000 1.092 71 F CA -0.654 57.398 58.000 0.087 0.000 1.305 71 F CB 0.165 39.217 39.000 0.087 0.000 1.054 71 F HN -0.019 nan 8.300 nan 0.000 0.565 72 Q N 0.239 120.199 119.800 0.267 0.000 3.170 72 Q HA 0.069 4.405 4.340 -0.006 0.000 0.346 72 Q C 1.424 177.532 176.000 0.180 0.000 1.333 72 Q CA -0.087 55.857 55.803 0.235 0.000 0.958 72 Q CB -0.033 28.840 28.738 0.223 0.000 1.600 72 Q HN 0.250 nan 8.270 nan 0.000 0.482 73 S N -0.789 115.015 115.700 0.173 0.000 2.607 73 S HA 0.032 4.498 4.470 -0.006 0.000 0.224 73 S C 1.226 175.892 174.600 0.110 0.000 0.969 73 S CA 0.282 58.558 58.200 0.127 0.000 0.927 73 S CB 0.149 63.421 63.200 0.120 0.000 0.772 73 S HN 0.510 nan 8.310 nan 0.000 0.533 74 L N 1.105 122.412 121.223 0.141 0.000 2.667 74 L HA 0.351 4.687 4.340 -0.006 0.000 0.232 74 L C 1.551 178.513 176.870 0.153 0.000 1.138 74 L CA 0.127 55.056 54.840 0.148 0.000 0.921 74 L CB -0.552 41.608 42.059 0.167 0.000 1.180 74 L HN 0.584 nan 8.230 nan 0.000 0.487 75 G N 1.051 109.914 108.800 0.106 0.000 2.552 75 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.265 75 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.265 75 G C 0.385 175.231 174.900 -0.089 0.000 1.234 75 G CA 0.240 45.333 45.100 -0.012 0.000 0.944 75 G HN 0.300 nan 8.290 nan 0.000 0.568 76 V N -3.810 115.852 119.914 -0.421 0.000 3.337 76 V HA 0.741 4.857 4.120 -0.006 0.000 0.307 76 V C 2.156 177.632 176.094 -1.029 0.000 1.505 76 V CA 1.127 62.789 62.300 -1.064 0.000 1.072 76 V CB -0.126 30.906 31.823 -1.319 0.000 0.929 76 V HN 2.251 nan 8.190 nan 0.000 0.455 77 A N 1.723 124.265 122.820 -0.462 0.000 2.070 77 A HA -0.041 4.276 4.320 -0.006 0.000 0.220 77 A C 1.745 179.177 177.584 -0.254 0.000 1.159 77 A CA 1.876 53.738 52.037 -0.292 0.000 0.656 77 A CB -0.807 18.125 19.000 -0.113 0.000 0.800 77 A HN 1.025 nan 8.150 nan 0.000 0.453 78 F N -2.776 117.053 119.950 -0.202 0.000 2.641 78 F HA 0.003 4.522 4.527 -0.013 0.000 0.298 78 F C 1.471 177.124 175.800 -0.245 0.000 1.146 78 F CA 0.031 57.878 58.000 -0.255 0.000 1.464 78 F CB -0.667 38.162 39.000 -0.286 0.000 1.101 78 F HN 0.179 nan 8.300 nan 0.000 0.585 79 Y N 1.442 121.284 120.300 -0.763 0.000 2.421 79 Y HA 0.082 4.638 4.550 0.009 0.000 0.292 79 Y C 1.277 176.973 175.900 -0.339 0.000 1.136 79 Y CA -0.320 57.472 58.100 -0.514 0.000 1.255 79 Y CB -1.016 37.166 38.460 -0.463 0.000 0.991 79 Y HN 0.072 nan 8.280 nan 0.000 0.552 80 R N -0.241 120.168 120.500 -0.153 0.000 2.623 80 R HA 0.245 4.581 4.340 -0.006 0.000 0.271 80 R C 1.408 177.653 176.300 -0.092 0.000 1.043 80 R CA 1.042 57.059 56.100 -0.138 0.000 1.083 80 R CB -0.137 30.094 30.300 -0.115 0.000 0.974 80 R HN 0.444 nan 8.270 nan 0.000 0.436 81 G N 0.514 109.283 108.800 -0.051 0.000 2.175 81 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.244 81 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.244 81 G C 0.253 175.190 174.900 0.063 0.000 0.982 81 G CA -0.072 45.029 45.100 0.003 0.000 0.641 81 G HN 0.887 nan 8.290 nan 0.000 0.527 82 A N 0.141 123.022 122.820 0.101 0.000 2.483 82 A HA 0.518 4.835 4.320 -0.006 0.000 0.238 82 A C 1.081 178.891 177.584 0.376 0.000 1.070 82 A CA 0.986 53.163 52.037 0.233 0.000 0.770 82 A CB 0.292 19.524 19.000 0.386 0.000 1.008 82 A HN 0.223 nan 8.150 nan 0.000 0.497 83 D N -0.527 120.016 120.400 0.237 0.000 2.392 83 D HA 0.161 4.797 4.640 -0.006 0.000 0.206 83 D C -0.085 176.096 176.300 -0.200 0.000 1.046 83 D CA 0.719 54.755 54.000 0.061 0.000 0.865 83 D CB 0.525 41.332 40.800 0.012 0.000 0.969 83 D HN 0.469 nan 8.370 nan 0.000 0.509 84 C N 0.180 119.440 119.300 -0.066 0.000 3.171 84 C HA 0.520 4.976 4.460 -0.006 0.000 0.336 84 C C -1.439 173.446 174.990 -0.174 0.000 1.198 84 C CA -0.932 57.924 59.018 -0.270 0.000 1.319 84 C CB 0.944 28.538 27.740 -0.244 0.000 1.682 84 C HN 0.321 nan 8.230 nan 0.000 0.497 85 C N 5.192 124.280 119.300 -0.354 0.000 2.369 85 C HA 0.820 5.276 4.460 -0.006 0.000 0.322 85 C C -0.576 174.307 174.990 -0.178 0.000 1.258 85 C CA -0.156 58.578 59.018 -0.474 0.000 1.487 85 C CB 0.132 27.205 27.740 -1.112 0.000 2.165 85 C HN 0.780 nan 8.230 nan 0.000 0.483 86 V N 7.628 127.457 119.914 -0.142 0.000 2.394 86 V HA 0.447 4.564 4.120 -0.006 0.000 0.282 86 V C -0.135 175.926 176.094 -0.056 0.000 1.031 86 V CA -0.307 61.936 62.300 -0.094 0.000 0.881 86 V CB 1.446 33.175 31.823 -0.156 0.000 0.982 86 V HN 0.738 nan 8.190 nan 0.000 0.451 87 L N 5.742 126.965 121.223 0.001 0.000 2.294 87 L HA 0.581 4.918 4.340 -0.006 0.000 0.283 87 L C -0.621 176.277 176.870 0.047 0.000 1.015 87 L CA -0.569 54.279 54.840 0.013 0.000 0.831 87 L CB 1.667 43.766 42.059 0.065 0.000 1.217 87 L HN 0.354 nan 8.230 nan 0.000 0.420 88 V N 3.526 123.436 119.914 -0.007 0.000 2.435 88 V HA 0.430 4.546 4.120 -0.006 0.000 0.290 88 V C -0.489 175.684 176.094 0.132 0.000 1.030 88 V CA -0.607 61.706 62.300 0.022 0.000 0.881 88 V CB 1.335 33.139 31.823 -0.032 0.000 0.983 88 V HN 0.583 nan 8.190 nan 0.000 0.445 89 Y N 1.412 121.770 120.300 0.097 0.000 2.630 89 Y HA 0.837 5.383 4.550 -0.007 0.000 0.337 89 Y C -0.660 175.315 175.900 0.126 0.000 1.051 89 Y CA -1.844 56.345 58.100 0.148 0.000 1.121 89 Y CB 1.287 39.902 38.460 0.259 0.000 1.299 89 Y HN 0.522 nan 8.280 nan 0.000 0.498 90 D N 1.010 121.532 120.400 0.203 0.000 2.303 90 D HA 0.209 4.846 4.640 -0.006 0.000 0.236 90 D C 0.810 177.228 176.300 0.198 0.000 1.068 90 D CA -0.627 53.429 54.000 0.094 0.000 0.830 90 D CB 2.051 42.930 40.800 0.130 0.000 1.109 90 D HN 0.683 nan 8.370 nan 0.000 0.496 91 V N 1.981 121.936 119.914 0.069 0.000 3.078 91 V HA -0.060 4.056 4.120 -0.006 0.000 0.265 91 V C 1.471 177.631 176.094 0.110 0.000 1.122 91 V CA 1.881 64.271 62.300 0.149 0.000 1.141 91 V CB -1.329 30.528 31.823 0.058 0.000 0.735 91 V HN 0.695 nan 8.190 nan 0.000 0.498 92 T N -3.063 111.548 114.554 0.095 0.000 3.086 92 T HA 0.180 4.527 4.350 -0.006 0.000 0.250 92 T C 0.639 175.396 174.700 0.095 0.000 1.074 92 T CA 0.118 62.264 62.100 0.077 0.000 0.988 92 T CB -0.477 68.427 68.868 0.060 0.000 0.988 92 T HN 0.515 nan 8.240 nan 0.000 0.530 93 N N 0.529 119.311 118.700 0.137 0.000 2.576 93 N HA 0.498 5.234 4.740 -0.006 0.000 0.269 93 N C 0.891 176.507 175.510 0.177 0.000 1.058 93 N CA 0.054 53.191 53.050 0.144 0.000 0.860 93 N CB 1.798 40.377 38.487 0.154 0.000 1.249 93 N HN 0.167 nan 8.380 nan 0.000 0.525 94 A N 2.356 125.258 122.820 0.135 0.000 1.933 94 A HA -0.152 4.165 4.320 -0.006 0.000 0.218 94 A C 2.052 179.745 177.584 0.183 0.000 1.175 94 A CA 2.145 54.272 52.037 0.150 0.000 0.628 94 A CB -0.473 18.586 19.000 0.099 0.000 0.814 94 A HN 0.736 nan 8.150 nan 0.000 0.444 95 S N 0.530 116.317 115.700 0.144 0.000 2.402 95 S HA -0.174 4.293 4.470 -0.006 0.000 0.229 95 S C 2.101 176.798 174.600 0.162 0.000 1.021 95 S CA 1.647 59.923 58.200 0.127 0.000 0.974 95 S CB -0.923 62.336 63.200 0.099 0.000 0.800 95 S HN 0.957 nan 8.310 nan 0.000 0.484 96 S N 1.100 116.930 115.700 0.216 0.000 2.399 96 S HA -0.101 4.365 4.470 -0.006 0.000 0.231 96 S C 1.579 176.358 174.600 0.298 0.000 1.022 96 S CA 0.909 59.275 58.200 0.277 0.000 0.983 96 S CB -0.956 62.421 63.200 0.295 0.000 0.803 96 S HN 0.551 nan 8.310 nan 0.000 0.480 97 F N 2.615 122.624 119.950 0.098 0.000 2.128 97 F HA 0.135 4.659 4.527 -0.005 0.000 0.295 97 F C 2.215 177.969 175.800 -0.077 0.000 1.100 97 F CA 1.547 59.476 58.000 -0.119 0.000 1.260 97 F CB -0.541 38.281 39.000 -0.296 0.000 1.009 97 F HN 0.193 nan 8.300 nan 0.000 0.476 98 E N -0.023 120.136 120.200 -0.068 0.000 2.160 98 E HA -0.226 4.121 4.350 -0.006 0.000 0.195 98 E C 1.391 177.896 176.600 -0.158 0.000 0.991 98 E CA 1.233 57.542 56.400 -0.152 0.000 0.810 98 E CB -0.286 29.410 29.700 -0.007 0.000 0.742 98 E HN 0.369 nan 8.360 nan 0.000 0.466 99 N N 0.353 119.022 118.700 -0.051 0.000 2.461 99 N HA -0.013 4.724 4.740 -0.006 0.000 0.188 99 N C 1.256 176.794 175.510 0.047 0.000 1.134 99 N CA 0.275 53.313 53.050 -0.019 0.000 0.878 99 N CB 0.176 38.714 38.487 0.084 0.000 0.972 99 N HN 0.157 nan 8.380 nan 0.000 0.456 100 I N 1.129 121.681 120.570 -0.029 0.000 2.163 100 I HA -0.253 3.914 4.170 -0.006 0.000 0.243 100 I C 2.256 178.361 176.117 -0.019 0.000 1.085 100 I CA 1.195 62.514 61.300 0.031 0.000 1.347 100 I CB -0.622 37.286 38.000 -0.152 0.000 1.044 100 I HN 0.188 nan 8.210 nan 0.000 0.408 101 K N 1.133 121.450 120.400 -0.139 0.000 2.148 101 K HA -0.152 4.164 4.320 -0.006 0.000 0.204 101 K C 2.263 178.803 176.600 -0.099 0.000 1.050 101 K CA 1.706 57.911 56.287 -0.136 0.000 0.942 101 K CB 0.078 32.485 32.500 -0.156 0.000 0.724 101 K HN 0.379 nan 8.250 nan 0.000 0.446 102 S N -0.572 115.055 115.700 -0.122 0.000 2.402 102 S HA -0.143 4.323 4.470 -0.006 0.000 0.229 102 S C 1.740 176.257 174.600 -0.138 0.000 1.021 102 S CA 0.672 58.769 58.200 -0.172 0.000 0.974 102 S CB -0.703 62.332 63.200 -0.274 0.000 0.800 102 S HN 0.509 nan 8.310 nan 0.000 0.484 103 W N 2.114 123.408 121.300 -0.011 0.000 2.381 103 W HA 0.156 4.810 4.660 -0.010 0.000 0.301 103 W C 2.999 179.531 176.519 0.022 0.000 1.205 103 W CA 0.416 57.781 57.345 0.034 0.000 1.285 103 W CB -0.170 29.310 29.460 0.033 0.000 1.133 103 W HN 0.184 nan 8.180 nan 0.000 0.521 104 R N 1.080 121.653 120.500 0.123 0.000 2.096 104 R HA -0.202 4.134 4.340 -0.006 0.000 0.240 104 R C 1.281 177.602 176.300 0.034 0.000 1.139 104 R CA 2.419 58.444 56.100 -0.126 0.000 0.952 104 R CB -0.855 29.187 30.300 -0.431 0.000 0.854 104 R HN 0.114 nan 8.270 nan 0.000 0.436 105 D N 0.139 120.545 120.400 0.010 0.000 2.149 105 D HA -0.130 4.506 4.640 -0.006 0.000 0.201 105 D C 1.774 178.119 176.300 0.075 0.000 0.972 105 D CA 0.957 54.966 54.000 0.016 0.000 0.835 105 D CB -0.213 40.562 40.800 -0.040 0.000 0.966 105 D HN 0.455 nan 8.370 nan 0.000 0.476 106 E N -0.461 119.823 120.200 0.140 0.000 2.085 106 E HA -0.201 4.145 4.350 -0.006 0.000 0.194 106 E C 1.935 178.779 176.600 0.406 0.000 0.994 106 E CA 0.617 57.172 56.400 0.258 0.000 0.801 106 E CB -0.168 29.712 29.700 0.300 0.000 0.743 106 E HN 0.216 nan 8.360 nan 0.000 0.453 107 F N 1.152 121.245 119.950 0.239 0.000 2.102 107 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 107 F C 1.944 177.803 175.800 0.099 0.000 1.105 107 F CA 1.414 59.500 58.000 0.143 0.000 1.239 107 F CB -0.231 38.810 39.000 0.068 0.000 0.991 107 F HN 0.002 nan 8.300 nan 0.000 0.474 108 L N -0.595 120.702 121.223 0.125 0.000 2.083 108 L HA -0.226 4.111 4.340 -0.006 0.000 0.209 108 L C 2.339 179.093 176.870 -0.193 0.000 1.083 108 L CA 0.985 55.798 54.840 -0.045 0.000 0.752 108 L CB -0.726 41.390 42.059 0.095 0.000 0.899 108 L HN 0.049 nan 8.230 nan 0.000 0.433 109 V N -0.955 118.838 119.914 -0.201 0.000 2.427 109 V HA -0.289 3.828 4.120 -0.006 0.000 0.248 109 V C 1.801 177.580 176.094 -0.525 0.000 1.051 109 V CA 1.887 63.953 62.300 -0.390 0.000 1.048 109 V CB -0.666 30.835 31.823 -0.538 0.000 0.666 109 V HN 0.518 nan 8.190 nan 0.000 0.456 110 H N -1.229 117.747 119.070 -0.157 0.000 2.740 110 H HA 0.416 4.968 4.556 -0.007 0.000 0.265 110 H C 1.959 177.116 175.328 -0.286 0.000 0.978 110 H CA 0.615 56.544 56.048 -0.199 0.000 1.198 110 H CB 0.244 29.879 29.762 -0.210 0.000 1.467 110 H HN 0.391 nan 8.280 nan 0.000 0.511 111 A N 0.531 123.114 122.820 -0.395 0.000 2.218 111 A HA -0.012 4.304 4.320 -0.006 0.000 0.209 111 A C 0.452 177.807 177.584 -0.381 0.000 1.168 111 A CA 0.062 51.768 52.037 -0.551 0.000 0.804 111 A CB 0.014 18.175 19.000 -1.399 0.000 0.834 111 A HN 0.422 nan 8.150 nan 0.000 0.482 112 N N -0.855 117.666 118.700 -0.299 0.000 2.738 112 N HA -0.133 4.604 4.740 -0.006 0.000 0.249 112 N C -0.010 175.387 175.510 -0.188 0.000 1.047 112 N CA 1.057 53.990 53.050 -0.196 0.000 0.707 112 N CB -2.255 36.151 38.487 -0.135 0.000 0.937 112 N HN 0.888 nan 8.380 nan 0.000 0.545 113 V N -2.706 117.056 119.914 -0.253 0.000 2.904 113 V HA 0.358 4.475 4.120 -0.006 0.000 0.305 113 V C 1.352 177.409 176.094 -0.062 0.000 1.067 113 V CA -0.217 61.982 62.300 -0.168 0.000 1.044 113 V CB 1.595 33.220 31.823 -0.331 0.000 1.050 113 V HN 0.188 nan 8.190 nan 0.000 0.475 114 N N 0.999 119.706 118.700 0.011 0.000 2.395 114 N HA 0.067 4.804 4.740 -0.006 0.000 0.175 114 N C 0.622 176.155 175.510 0.038 0.000 1.029 114 N CA 0.812 53.872 53.050 0.017 0.000 0.897 114 N CB 0.349 38.852 38.487 0.026 0.000 0.991 114 N HN 0.790 nan 8.380 nan 0.000 0.441 115 S N 0.093 115.841 115.700 0.080 0.000 2.279 115 S HA 0.355 4.821 4.470 -0.006 0.000 0.176 115 S C -2.265 172.422 174.600 0.146 0.000 1.554 115 S CA -1.642 56.613 58.200 0.092 0.000 1.242 115 S CB 0.593 63.844 63.200 0.085 0.000 1.163 115 S HN -0.105 nan 8.310 nan 0.000 0.449 116 P HA -0.193 nan 4.420 nan 0.000 0.217 116 P C 1.470 178.910 177.300 0.233 0.000 1.151 116 P CA 1.210 64.418 63.100 0.180 0.000 0.849 116 P CB 0.102 31.866 31.700 0.107 0.000 0.787 117 E N -0.756 119.536 120.200 0.154 0.000 2.204 117 E HA -0.138 4.209 4.350 -0.006 0.000 0.195 117 E C 1.276 177.961 176.600 0.141 0.000 0.990 117 E CA 1.978 58.458 56.400 0.134 0.000 0.821 117 E CB -1.374 28.375 29.700 0.081 0.000 0.750 117 E HN 0.368 nan 8.360 nan 0.000 0.477 118 T N -2.287 112.351 114.554 0.141 0.000 3.023 118 T HA 0.141 4.488 4.350 -0.006 0.000 0.253 118 T C 0.399 175.150 174.700 0.086 0.000 1.038 118 T CA -0.671 61.487 62.100 0.096 0.000 0.962 118 T CB -0.519 68.382 68.868 0.055 0.000 1.018 118 T HN 0.061 nan 8.240 nan 0.000 0.521 119 F N 5.300 125.263 119.950 0.022 0.000 2.608 119 F HA 0.313 4.839 4.527 -0.002 0.000 0.380 119 F C -2.106 173.574 175.800 -0.200 0.000 1.083 119 F CA -2.301 55.651 58.000 -0.080 0.000 1.266 119 F CB 0.625 39.582 39.000 -0.072 0.000 1.076 119 F HN -0.023 nan 8.300 nan 0.000 0.574 120 P HA 0.147 nan 4.420 nan 0.000 0.282 120 P C -1.246 175.692 177.300 -0.604 0.000 1.274 120 P CA 0.265 63.044 63.100 -0.535 0.000 0.770 120 P CB 0.313 31.693 31.700 -0.534 0.000 0.867 121 F N 1.859 121.782 119.950 -0.044 0.000 2.507 121 F HA 0.512 5.034 4.527 -0.009 0.000 0.327 121 F C 0.302 176.070 175.800 -0.054 0.000 1.068 121 F CA -0.847 57.127 58.000 -0.043 0.000 0.965 121 F CB 1.952 40.954 39.000 0.004 0.000 1.192 121 F HN 0.007 nan 8.300 nan 0.000 0.476 122 V N 3.721 123.708 119.914 0.122 0.000 2.638 122 V HA 0.445 4.561 4.120 -0.006 0.000 0.306 122 V C -0.451 175.699 176.094 0.095 0.000 1.052 122 V CA -0.805 61.548 62.300 0.088 0.000 0.885 122 V CB 2.163 33.996 31.823 0.017 0.000 0.999 122 V HN 0.523 nan 8.190 nan 0.000 0.424 123 I N 5.216 125.859 120.570 0.123 0.000 2.359 123 I HA 0.453 4.619 4.170 -0.006 0.000 0.294 123 I C -0.638 175.573 176.117 0.157 0.000 0.987 123 I CA -0.361 61.030 61.300 0.150 0.000 1.225 123 I CB 1.396 39.514 38.000 0.196 0.000 1.366 123 I HN 0.325 nan 8.210 nan 0.000 0.466 124 L N 5.847 127.127 121.223 0.094 0.000 2.313 124 L HA 0.541 4.877 4.340 -0.006 0.000 0.283 124 L C 0.475 177.206 176.870 -0.231 0.000 1.013 124 L CA -0.668 54.175 54.840 0.005 0.000 0.816 124 L CB 1.547 43.581 42.059 -0.043 0.000 1.236 124 L HN 0.669 nan 8.230 nan 0.000 0.419 125 G N 2.681 111.256 108.800 -0.376 0.000 2.475 125 G HA2 0.144 4.101 3.960 -0.006 0.000 0.322 125 G HA3 0.144 4.101 3.960 -0.006 0.000 0.322 125 G C -0.460 174.169 174.900 -0.452 0.000 1.044 125 G CA -0.332 44.152 45.100 -1.027 0.000 1.047 125 G HN 0.711 nan 8.290 nan 0.000 0.436 126 N N 1.700 120.177 118.700 -0.371 0.000 2.458 126 N HA 0.228 4.964 4.740 -0.006 0.000 0.271 126 N C 0.097 175.550 175.510 -0.096 0.000 1.210 126 N CA -0.539 52.423 53.050 -0.147 0.000 0.978 126 N CB 0.492 38.935 38.487 -0.073 0.000 1.206 126 N HN 0.448 nan 8.380 nan 0.000 0.536 127 K N 0.706 121.081 120.400 -0.042 0.000 3.251 127 K HA -0.160 4.156 4.320 -0.006 0.000 0.282 127 K C 0.457 177.043 176.600 -0.023 0.000 1.201 127 K CA 0.062 56.337 56.287 -0.020 0.000 0.827 127 K CB -1.605 30.899 32.500 0.007 0.000 1.286 127 K HN 0.499 nan 8.250 nan 0.000 0.503 128 I N 2.313 122.865 120.570 -0.031 0.000 2.916 128 I HA -0.163 4.003 4.170 -0.006 0.000 0.267 128 I C 1.972 178.080 176.117 -0.015 0.000 1.263 128 I CA 1.558 62.846 61.300 -0.019 0.000 1.471 128 I CB -0.080 37.910 38.000 -0.016 0.000 1.089 128 I HN 0.296 nan 8.210 nan 0.000 0.468 129 D N 0.294 120.680 120.400 -0.023 0.000 2.371 129 D HA -0.037 4.599 4.640 -0.006 0.000 0.221 129 D C 1.061 177.353 176.300 -0.014 0.000 0.986 129 D CA 0.380 54.366 54.000 -0.024 0.000 0.899 129 D CB -0.144 40.630 40.800 -0.044 0.000 0.902 129 D HN 0.322 nan 8.370 nan 0.000 0.530 130 A N 0.972 123.789 122.820 -0.006 0.000 2.386 130 A HA 0.088 4.405 4.320 -0.006 0.000 0.246 130 A C 0.289 177.876 177.584 0.004 0.000 1.089 130 A CA -0.311 51.728 52.037 0.003 0.000 0.790 130 A CB 0.171 19.179 19.000 0.013 0.000 1.042 130 A HN 0.186 nan 8.150 nan 0.000 0.497 131 E N 0.369 120.574 120.200 0.007 0.000 2.413 131 E HA -0.001 4.346 4.350 -0.006 0.000 0.263 131 E C 0.464 177.068 176.600 0.007 0.000 1.015 131 E CA -0.248 56.156 56.400 0.007 0.000 0.916 131 E CB 0.489 30.194 29.700 0.008 0.000 0.947 131 E HN 0.602 nan 8.360 nan 0.000 0.440 132 E N 1.274 121.477 120.200 0.005 0.000 2.130 132 E HA -0.199 4.147 4.350 -0.006 0.000 0.196 132 E C 2.023 178.626 176.600 0.005 0.000 0.998 132 E CA 1.621 58.023 56.400 0.004 0.000 0.806 132 E CB -0.253 29.448 29.700 0.002 0.000 0.738 132 E HN 0.549 nan 8.360 nan 0.000 0.459 133 S N 0.844 116.548 115.700 0.007 0.000 2.423 133 S HA -0.091 4.375 4.470 -0.006 0.000 0.231 133 S C 1.682 176.289 174.600 0.012 0.000 1.014 133 S CA 0.864 59.069 58.200 0.008 0.000 0.965 133 S CB -0.149 63.056 63.200 0.009 0.000 0.785 133 S HN 0.239 nan 8.310 nan 0.000 0.495 134 K N 1.202 121.610 120.400 0.014 0.000 2.314 134 K HA 0.150 4.467 4.320 -0.006 0.000 0.198 134 K C 0.162 176.776 176.600 0.023 0.000 1.045 134 K CA 0.371 56.671 56.287 0.021 0.000 0.988 134 K CB 0.049 32.563 32.500 0.024 0.000 0.783 134 K HN 0.305 nan 8.250 nan 0.000 0.484 135 K N 2.073 122.483 120.400 0.017 0.000 2.310 135 K HA 0.131 4.447 4.320 -0.006 0.000 0.290 135 K C 0.808 177.413 176.600 0.008 0.000 1.077 135 K CA 0.022 56.319 56.287 0.017 0.000 0.922 135 K CB 0.591 33.097 32.500 0.011 0.000 1.057 135 K HN 0.224 nan 8.250 nan 0.000 0.479 136 I N -1.155 119.422 120.570 0.011 0.000 4.288 136 I HA 0.098 4.264 4.170 -0.006 0.000 0.331 136 I C -0.040 176.051 176.117 -0.044 0.000 1.322 136 I CA -0.432 60.865 61.300 -0.006 0.000 1.149 136 I CB 0.819 38.825 38.000 0.010 0.000 1.112 136 I HN -0.018 nan 8.210 nan 0.000 0.403 137 V N 3.667 123.544 119.914 -0.061 0.000 2.385 137 V HA 0.289 4.405 4.120 -0.006 0.000 0.269 137 V C 0.753 176.736 176.094 -0.185 0.000 1.043 137 V CA -0.416 61.759 62.300 -0.207 0.000 0.906 137 V CB 0.799 32.450 31.823 -0.286 0.000 0.995 137 V HN 0.507 nan 8.190 nan 0.000 0.467 138 S N 2.898 118.474 115.700 -0.206 0.000 2.592 138 S HA 0.189 4.655 4.470 -0.006 0.000 0.271 138 S C 1.020 175.540 174.600 -0.134 0.000 1.326 138 S CA -0.226 57.896 58.200 -0.129 0.000 1.024 138 S CB 1.331 64.473 63.200 -0.097 0.000 0.921 138 S HN 0.824 nan 8.310 nan 0.000 0.527 139 E N 1.980 122.144 120.200 -0.061 0.000 2.077 139 E HA -0.206 4.140 4.350 -0.006 0.000 0.193 139 E C 2.409 178.988 176.600 -0.037 0.000 0.989 139 E CA 1.571 57.953 56.400 -0.029 0.000 0.800 139 E CB -0.584 29.110 29.700 -0.011 0.000 0.746 139 E HN 0.844 nan 8.360 nan 0.000 0.452 140 K N 0.667 121.043 120.400 -0.041 0.000 2.032 140 K HA -0.178 4.139 4.320 -0.006 0.000 0.209 140 K C 2.106 178.687 176.600 -0.031 0.000 1.048 140 K CA 1.922 58.191 56.287 -0.030 0.000 0.927 140 K CB -1.479 31.005 32.500 -0.026 0.000 0.712 140 K HN 0.239 nan 8.250 nan 0.000 0.441 141 S N 0.073 115.727 115.700 -0.076 0.000 2.368 141 S HA 0.001 4.468 4.470 -0.006 0.000 0.225 141 S C 2.409 177.016 174.600 0.013 0.000 1.030 141 S CA 1.598 59.759 58.200 -0.066 0.000 0.999 141 S CB -0.512 62.572 63.200 -0.194 0.000 0.844 141 S HN 0.826 nan 8.310 nan 0.000 0.459 142 A N 1.294 124.054 122.820 -0.100 0.000 1.933 142 A HA -0.090 4.226 4.320 -0.006 0.000 0.218 142 A C 2.291 179.944 177.584 0.115 0.000 1.175 142 A CA 1.477 53.568 52.037 0.089 0.000 0.628 142 A CB -0.666 18.381 19.000 0.079 0.000 0.814 142 A HN 0.703 nan 8.150 nan 0.000 0.444 143 Q N -0.244 119.584 119.800 0.046 0.000 2.119 143 Q HA -0.178 4.159 4.340 -0.006 0.000 0.201 143 Q C 1.812 177.829 176.000 0.029 0.000 0.972 143 Q CA 1.454 57.273 55.803 0.025 0.000 0.847 143 Q CB -0.302 28.435 28.738 -0.001 0.000 0.903 143 Q HN 0.791 nan 8.270 nan 0.000 0.433 144 E N 0.784 121.007 120.200 0.038 0.000 2.077 144 E HA -0.184 4.162 4.350 -0.006 0.000 0.193 144 E C 2.091 178.711 176.600 0.034 0.000 0.989 144 E CA 0.765 57.185 56.400 0.033 0.000 0.800 144 E CB -0.129 29.592 29.700 0.036 0.000 0.746 144 E HN 0.121 nan 8.360 nan 0.000 0.452 145 L N 1.123 122.387 121.223 0.069 0.000 2.017 145 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 145 L C 2.284 179.149 176.870 -0.008 0.000 1.073 145 L CA 2.023 56.870 54.840 0.012 0.000 0.745 145 L CB -0.573 41.470 42.059 -0.025 0.000 0.894 145 L HN 0.031 nan 8.230 nan 0.000 0.432 146 A N -0.385 122.450 122.820 0.024 0.000 1.933 146 A HA -0.281 4.035 4.320 -0.006 0.000 0.218 146 A C 2.370 179.953 177.584 -0.001 0.000 1.175 146 A CA 2.026 54.069 52.037 0.010 0.000 0.628 146 A CB -0.640 18.372 19.000 0.020 0.000 0.814 146 A HN 0.558 nan 8.150 nan 0.000 0.444 147 K N 0.733 121.133 120.400 0.000 0.000 2.026 147 K HA -0.150 4.167 4.320 -0.006 0.000 0.208 147 K C 2.149 178.745 176.600 -0.006 0.000 1.048 147 K CA 2.168 58.453 56.287 -0.003 0.000 0.929 147 K CB -0.408 32.090 32.500 -0.003 0.000 0.713 147 K HN 0.489 nan 8.250 nan 0.000 0.439 148 S N 0.474 116.167 115.700 -0.012 0.000 2.419 148 S HA -0.103 4.363 4.470 -0.006 0.000 0.233 148 S C 1.724 176.307 174.600 -0.028 0.000 1.016 148 S CA 1.045 59.233 58.200 -0.020 0.000 0.974 148 S CB -0.449 62.735 63.200 -0.026 0.000 0.786 148 S HN 0.385 nan 8.310 nan 0.000 0.492 149 L N 0.977 122.179 121.223 -0.036 0.000 2.612 149 L HA 0.344 4.680 4.340 -0.006 0.000 0.230 149 L C 1.461 178.327 176.870 -0.008 0.000 1.140 149 L CA 0.328 55.138 54.840 -0.049 0.000 0.896 149 L CB -0.225 41.777 42.059 -0.094 0.000 1.065 149 L HN 0.647 nan 8.230 nan 0.000 0.447 150 G N -0.409 108.397 108.800 0.009 0.000 2.186 150 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.130 150 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.130 150 G C -0.137 174.784 174.900 0.034 0.000 1.031 150 G CA -0.418 44.702 45.100 0.034 0.000 0.697 150 G HN 0.332 nan 8.290 nan 0.000 0.494 151 D N -0.813 119.597 120.400 0.017 0.000 2.699 151 D HA -0.209 4.427 4.640 -0.006 0.000 0.239 151 D C 0.836 177.146 176.300 0.017 0.000 1.136 151 D CA 1.445 55.450 54.000 0.009 0.000 0.668 151 D CB -1.458 39.346 40.800 0.007 0.000 1.060 151 D HN 1.361 nan 8.370 nan 0.000 0.429 152 I N -2.045 118.542 120.570 0.027 0.000 2.519 152 I HA 0.403 4.569 4.170 -0.006 0.000 0.287 152 I C -2.143 173.974 176.117 -0.000 0.000 1.047 152 I CA -1.662 59.666 61.300 0.046 0.000 1.381 152 I CB 1.093 39.152 38.000 0.098 0.000 1.417 152 I HN -0.318 nan 8.210 nan 0.000 0.540 153 P HA 0.157 nan 4.420 nan 0.000 0.268 153 P C -1.054 176.153 177.300 -0.154 0.000 1.205 153 P CA -0.119 62.904 63.100 -0.127 0.000 0.771 153 P CB 0.694 32.376 31.700 -0.030 0.000 0.858 154 L N 4.375 125.387 121.223 -0.351 0.000 2.362 154 L HA 0.643 4.980 4.340 -0.006 0.000 0.275 154 L C -1.592 174.945 176.870 -0.554 0.000 0.998 154 L CA -0.293 54.405 54.840 -0.236 0.000 0.820 154 L CB 0.689 42.702 42.059 -0.078 0.000 1.270 154 L HN 0.136 nan 8.230 nan 0.000 0.415 155 F N 4.886 124.839 119.950 0.004 0.000 2.556 155 F HA 0.569 5.092 4.527 -0.007 0.000 0.314 155 F C -0.607 175.175 175.800 -0.030 0.000 1.106 155 F CA -0.653 57.336 58.000 -0.019 0.000 0.911 155 F CB 1.867 40.837 39.000 -0.051 0.000 1.190 155 F HN 0.212 nan 8.300 nan 0.000 0.448 156 L N 3.131 124.439 121.223 0.142 0.000 2.275 156 L HA 0.689 5.025 4.340 -0.006 0.000 0.288 156 L C 0.002 176.904 176.870 0.053 0.000 1.046 156 L CA -0.406 54.465 54.840 0.052 0.000 0.805 156 L CB 1.476 43.554 42.059 0.032 0.000 1.193 156 L HN 0.784 nan 8.230 nan 0.000 0.426 157 T N -0.914 113.642 114.554 0.004 0.000 2.883 157 T HA 0.545 4.891 4.350 -0.006 0.000 0.296 157 T C -0.591 174.100 174.700 -0.015 0.000 1.117 157 T CA -0.839 61.265 62.100 0.008 0.000 1.006 157 T CB 2.029 70.904 68.868 0.013 0.000 1.191 157 T HN 0.367 nan 8.240 nan 0.000 0.508 158 S N -0.215 115.478 115.700 -0.012 0.000 2.789 158 S HA 0.593 5.060 4.470 -0.006 0.000 0.286 158 S C 1.146 175.719 174.600 -0.044 0.000 1.153 158 S CA -0.149 58.028 58.200 -0.039 0.000 1.084 158 S CB 0.534 63.698 63.200 -0.061 0.000 1.036 158 S HN 1.144 nan 8.310 nan 0.000 0.484 159 A N 5.027 127.837 122.820 -0.016 0.000 1.933 159 A HA -0.046 4.270 4.320 -0.006 0.000 0.218 159 A C 2.003 179.462 177.584 -0.208 0.000 1.175 159 A CA 1.738 53.786 52.037 0.019 0.000 0.628 159 A CB -0.482 18.625 19.000 0.179 0.000 0.814 159 A HN 0.821 nan 8.150 nan 0.000 0.444 160 K N -0.190 119.905 120.400 -0.508 0.000 2.026 160 K HA -0.101 4.215 4.320 -0.006 0.000 0.208 160 K C 1.159 177.441 176.600 -0.530 0.000 1.048 160 K CA 1.683 57.300 56.287 -1.118 0.000 0.929 160 K CB -0.175 31.870 32.500 -0.759 0.000 0.713 160 K HN 0.549 nan 8.250 nan 0.000 0.439 161 N N -0.200 118.340 118.700 -0.266 0.000 2.230 161 N HA 0.087 4.823 4.740 -0.006 0.000 0.202 161 N C -0.656 174.807 175.510 -0.078 0.000 1.119 161 N CA 0.588 53.555 53.050 -0.139 0.000 0.851 161 N CB 1.023 39.453 38.487 -0.095 0.000 0.990 161 N HN 0.266 nan 8.380 nan 0.000 0.497 162 A N 1.300 124.079 122.820 -0.069 0.000 2.667 162 A HA -0.190 4.126 4.320 -0.006 0.000 0.298 162 A C -0.103 177.478 177.584 -0.006 0.000 1.483 162 A CA 0.550 52.578 52.037 -0.015 0.000 0.738 162 A CB -2.374 16.625 19.000 -0.001 0.000 1.067 162 A HN 0.346 nan 8.150 nan 0.000 0.451 163 I N -0.248 120.317 120.570 -0.009 0.000 2.355 163 I HA 0.325 4.491 4.170 -0.006 0.000 0.288 163 I C 1.170 177.297 176.117 0.018 0.000 0.999 163 I CA -0.090 61.212 61.300 0.003 0.000 1.163 163 I CB 1.034 39.031 38.000 -0.005 0.000 1.316 163 I HN 0.574 nan 8.210 nan 0.000 0.454 164 N N 2.778 121.493 118.700 0.024 0.000 2.863 164 N HA -0.185 4.551 4.740 -0.006 0.000 0.245 164 N C 1.067 176.574 175.510 -0.005 0.000 1.001 164 N CA 0.323 53.386 53.050 0.022 0.000 0.901 164 N CB -0.309 38.212 38.487 0.057 0.000 1.124 164 N HN 0.444 nan 8.380 nan 0.000 0.582 165 V N 0.770 120.705 119.914 0.034 0.000 2.453 165 V HA -0.213 3.903 4.120 -0.006 0.000 0.247 165 V C 2.094 178.250 176.094 0.104 0.000 1.048 165 V CA 2.344 64.697 62.300 0.088 0.000 1.049 165 V CB -0.400 31.506 31.823 0.138 0.000 0.672 165 V HN 0.447 nan 8.190 nan 0.000 0.457 166 D N 0.206 120.654 120.400 0.080 0.000 2.084 166 D HA -0.198 4.438 4.640 -0.006 0.000 0.194 166 D C 1.965 178.258 176.300 -0.013 0.000 0.990 166 D CA 2.060 56.112 54.000 0.086 0.000 0.826 166 D CB -1.198 39.644 40.800 0.070 0.000 0.971 166 D HN 0.370 nan 8.370 nan 0.000 0.453 167 T N 0.499 115.006 114.554 -0.079 0.000 2.665 167 T HA -0.144 4.202 4.350 -0.006 0.000 0.268 167 T C 2.133 176.514 174.700 -0.532 0.000 1.035 167 T CA 2.210 64.202 62.100 -0.180 0.000 1.151 167 T CB -0.690 68.124 68.868 -0.090 0.000 0.862 167 T HN 0.417 nan 8.240 nan 0.000 0.438 168 A N 0.820 123.205 122.820 -0.725 0.000 1.877 168 A HA -0.009 4.307 4.320 -0.006 0.000 0.216 168 A C 1.986 179.092 177.584 -0.798 0.000 1.186 168 A CA 1.391 52.672 52.037 -1.261 0.000 0.620 168 A CB -1.031 17.494 19.000 -0.792 0.000 0.822 168 A HN 0.487 nan 8.150 nan 0.000 0.443 169 F N 0.351 119.987 119.950 -0.523 0.000 2.502 169 F HA -0.024 4.498 4.527 -0.007 0.000 0.298 169 F C 2.274 177.885 175.800 -0.316 0.000 1.111 169 F CA 1.244 58.921 58.000 -0.538 0.000 1.445 169 F CB -0.112 38.242 39.000 -1.075 0.000 1.081 169 F HN 0.345 nan 8.300 nan 0.000 0.558 170 E N -0.095 120.050 120.200 -0.091 0.000 2.085 170 E HA -0.272 4.074 4.350 -0.006 0.000 0.194 170 E C 1.954 178.507 176.600 -0.079 0.000 0.994 170 E CA 1.486 57.861 56.400 -0.043 0.000 0.801 170 E CB -0.146 29.536 29.700 -0.031 0.000 0.743 170 E HN 0.263 nan 8.360 nan 0.000 0.453 171 E N 1.075 121.175 120.200 -0.165 0.000 2.152 171 E HA -0.106 4.240 4.350 -0.006 0.000 0.192 171 E C 1.797 178.333 176.600 -0.106 0.000 0.983 171 E CA 0.730 57.086 56.400 -0.074 0.000 0.818 171 E CB -0.121 29.613 29.700 0.057 0.000 0.758 171 E HN 0.237 nan 8.360 nan 0.000 0.467 172 I N 0.420 120.856 120.570 -0.223 0.000 2.226 172 I HA -0.251 3.916 4.170 -0.006 0.000 0.245 172 I C 2.342 178.395 176.117 -0.107 0.000 1.100 172 I CA 1.191 62.355 61.300 -0.227 0.000 1.374 172 I CB -0.356 37.369 38.000 -0.458 0.000 1.057 172 I HN 0.190 nan 8.210 nan 0.000 0.413 173 A N 1.499 124.294 122.820 -0.041 0.000 1.898 173 A HA -0.214 4.102 4.320 -0.006 0.000 0.216 173 A C 2.400 179.979 177.584 -0.007 0.000 1.181 173 A CA 1.813 53.864 52.037 0.023 0.000 0.620 173 A CB -0.638 18.414 19.000 0.086 0.000 0.819 173 A HN 0.523 nan 8.150 nan 0.000 0.442 174 R N -0.681 119.807 120.500 -0.020 0.000 2.092 174 R HA -0.010 4.326 4.340 -0.006 0.000 0.231 174 R C 1.933 178.206 176.300 -0.045 0.000 1.119 174 R CA 1.852 57.940 56.100 -0.020 0.000 0.970 174 R CB -0.664 29.631 30.300 -0.009 0.000 0.864 174 R HN 0.287 nan 8.270 nan 0.000 0.440 175 S N 1.201 116.859 115.700 -0.070 0.000 2.368 175 S HA -0.009 4.457 4.470 -0.006 0.000 0.224 175 S C 2.188 176.695 174.600 -0.155 0.000 1.029 175 S CA 0.961 59.093 58.200 -0.114 0.000 0.988 175 S CB -0.150 62.967 63.200 -0.139 0.000 0.838 175 S HN 0.571 nan 8.310 nan 0.000 0.462 176 A N 1.591 124.330 122.820 -0.134 0.000 1.883 176 A HA -0.083 4.233 4.320 -0.006 0.000 0.217 176 A C 2.137 179.673 177.584 -0.081 0.000 1.186 176 A CA 1.511 53.474 52.037 -0.124 0.000 0.624 176 A CB -0.773 18.193 19.000 -0.057 0.000 0.822 176 A HN 0.423 nan 8.150 nan 0.000 0.444 177 L N -0.146 121.049 121.223 -0.047 0.000 2.046 177 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 177 L C 2.575 179.421 176.870 -0.039 0.000 1.077 177 L CA 2.716 57.541 54.840 -0.026 0.000 0.747 177 L CB -0.721 41.333 42.059 -0.009 0.000 0.896 177 L HN 0.628 nan 8.230 nan 0.000 0.432 178 Q N -1.047 118.720 119.800 -0.055 0.000 2.084 178 Q HA -0.305 4.031 4.340 -0.006 0.000 0.202 178 Q C 2.246 178.204 176.000 -0.071 0.000 0.978 178 Q CA 1.995 57.765 55.803 -0.055 0.000 0.844 178 Q CB -0.198 28.504 28.738 -0.060 0.000 0.898 178 Q HN 0.647 nan 8.270 nan 0.000 0.426 179 Q N 0.650 120.379 119.800 -0.118 0.000 2.119 179 Q HA -0.149 4.187 4.340 -0.006 0.000 0.201 179 Q C 1.650 177.611 176.000 -0.065 0.000 0.972 179 Q CA 1.891 57.612 55.803 -0.137 0.000 0.847 179 Q CB -0.370 28.185 28.738 -0.305 0.000 0.903 179 Q HN 0.490 nan 8.270 nan 0.000 0.433 180 N N -1.174 117.498 118.700 -0.048 0.000 2.244 180 N HA -0.143 4.593 4.740 -0.006 0.000 0.183 180 N C 1.166 176.675 175.510 -0.002 0.000 1.016 180 N CA 1.081 54.126 53.050 -0.010 0.000 0.866 180 N CB 0.212 38.697 38.487 -0.002 0.000 0.980 180 N HN 0.285 nan 8.380 nan 0.000 0.430 181 Q N -0.115 119.679 119.800 -0.010 0.000 2.378 181 Q HA 0.284 4.620 4.340 -0.006 0.000 0.216 181 Q C 0.411 176.409 176.000 -0.004 0.000 0.892 181 Q CA -0.043 55.757 55.803 -0.004 0.000 0.931 181 Q CB 0.619 29.355 28.738 -0.004 0.000 1.086 181 Q HN 0.300 nan 8.270 nan 0.000 0.528 182 A N 0.000 122.814 122.820 -0.010 0.000 2.254 182 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 182 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 182 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486