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 3ofr_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 R N 1.588 122.083 120.500 -0.007 0.000 2.389 2 R HA 0.455 4.795 4.340 -0.000 0.000 0.295 2 R C -0.861 175.433 176.300 -0.010 0.000 1.075 2 R CA 0.136 56.231 56.100 -0.008 0.000 1.005 2 R CB 0.911 31.206 30.300 -0.008 0.000 0.987 2 R HN 0.441 nan 8.270 nan 0.000 0.452 3 V N 6.795 126.702 119.914 -0.012 0.000 2.370 3 V HA 0.044 4.164 4.120 -0.000 0.000 0.283 3 V C 1.300 177.384 176.094 -0.017 0.000 1.023 3 V CA -0.623 61.669 62.300 -0.014 0.000 0.857 3 V CB 1.407 33.221 31.823 -0.015 0.000 0.985 3 V HN 0.822 nan 8.190 nan 0.000 0.443 4 K N 5.343 125.733 120.400 -0.017 0.000 2.023 4 K HA -0.233 4.087 4.320 -0.000 0.000 0.227 4 K C 0.848 177.434 176.600 -0.024 0.000 1.054 4 K CA 1.848 58.124 56.287 -0.019 0.000 0.977 4 K CB -0.184 32.305 32.500 -0.019 0.000 0.733 4 K HN 0.609 nan 8.250 nan 0.000 0.451 5 R N -0.126 120.357 120.500 -0.030 0.000 1.168 5 R HA -0.192 4.148 4.340 -0.000 0.000 0.418 5 R C 0.426 176.698 176.300 -0.047 0.000 1.353 5 R CA 0.757 56.832 56.100 -0.041 0.000 1.272 5 R CB -1.168 29.108 30.300 -0.039 0.000 3.598 5 R HN 1.096 nan 8.270 nan 0.000 0.493 6 G N 1.336 110.097 108.800 -0.065 0.000 3.435 6 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.197 6 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.197 6 G C 0.609 175.467 174.900 -0.069 0.000 1.497 6 G CA 0.338 45.398 45.100 -0.067 0.000 1.043 6 G HN 1.528 nan 8.290 nan 0.000 0.466 7 V N 1.982 121.865 119.914 -0.052 0.000 2.379 7 V HA 0.085 4.205 4.120 -0.000 0.000 0.245 7 V C 2.718 178.776 176.094 -0.059 0.000 1.044 7 V CA 2.716 64.989 62.300 -0.046 0.000 1.036 7 V CB -0.542 31.263 31.823 -0.030 0.000 0.664 7 V HN 1.255 nan 8.190 nan 0.000 0.453 8 I N 1.270 121.804 120.570 -0.061 0.000 2.756 8 I HA 0.158 4.328 4.170 -0.000 0.000 0.262 8 I C 2.180 178.231 176.117 -0.110 0.000 1.225 8 I CA 1.881 63.141 61.300 -0.066 0.000 1.472 8 I CB -0.964 37.004 38.000 -0.053 0.000 1.094 8 I HN 0.270 nan 8.210 nan 0.000 0.454 9 A N 1.410 124.144 122.820 -0.145 0.000 1.911 9 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 9 A C 2.479 179.867 177.584 -0.327 0.000 1.189 9 A CA 0.976 52.856 52.037 -0.262 0.000 0.639 9 A CB -0.595 18.254 19.000 -0.252 0.000 0.839 9 A HN 0.495 nan 8.150 nan 0.000 0.449 10 R N 0.269 120.657 120.500 -0.188 0.000 2.189 10 R HA 0.026 4.366 4.340 -0.000 0.000 0.223 10 R C 1.960 178.211 176.300 -0.080 0.000 1.092 10 R CA 1.593 57.622 56.100 -0.120 0.000 0.989 10 R CB -0.484 29.786 30.300 -0.051 0.000 0.876 10 R HN 0.354 nan 8.270 nan 0.000 0.457 11 A N 1.424 124.196 122.820 -0.081 0.000 1.851 11 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 11 A C 2.126 179.692 177.584 -0.031 0.000 1.195 11 A CA 1.732 53.744 52.037 -0.042 0.000 0.622 11 A CB -0.525 18.452 19.000 -0.038 0.000 0.831 11 A HN 0.462 nan 8.150 nan 0.000 0.444 12 R N -1.160 119.290 120.500 -0.083 0.000 2.082 12 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 12 R C 2.167 178.487 176.300 0.034 0.000 1.136 12 R CA 1.786 57.863 56.100 -0.040 0.000 0.935 12 R CB -0.900 29.334 30.300 -0.110 0.000 0.842 12 R HN 0.774 nan 8.270 nan 0.000 0.430 13 H N 0.395 119.386 119.070 -0.131 0.000 2.353 13 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 13 H C 2.302 177.675 175.328 0.075 0.000 1.103 13 H CA 1.522 57.470 56.048 -0.166 0.000 1.293 13 H CB 0.026 29.579 29.762 -0.349 0.000 1.372 13 H HN 0.159 nan 8.280 nan 0.000 0.501 14 K N 1.380 121.869 120.400 0.148 0.000 2.063 14 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 14 K C 2.220 178.895 176.600 0.126 0.000 1.048 14 K CA 1.302 57.661 56.287 0.121 0.000 0.928 14 K CB 0.035 32.575 32.500 0.067 0.000 0.713 14 K HN 0.081 nan 8.250 nan 0.000 0.442 15 K N 0.275 120.746 120.400 0.118 0.000 2.113 15 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 15 K C 1.807 178.495 176.600 0.148 0.000 1.047 15 K CA 1.612 57.967 56.287 0.113 0.000 0.928 15 K CB -0.049 32.513 32.500 0.103 0.000 0.716 15 K HN 0.099 nan 8.250 nan 0.000 0.446 16 I N 0.776 121.492 120.570 0.243 0.000 2.339 16 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 16 I C 1.912 178.147 176.117 0.197 0.000 1.096 16 I CA 0.533 61.987 61.300 0.257 0.000 1.408 16 I CB -0.307 37.972 38.000 0.466 0.000 1.092 16 I HN 0.122 nan 8.210 nan 0.000 0.423 17 L N 0.612 121.973 121.223 0.230 0.000 2.189 17 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 17 L C 2.356 179.278 176.870 0.086 0.000 1.097 17 L CA 1.679 56.612 54.840 0.156 0.000 0.764 17 L CB -1.373 40.778 42.059 0.152 0.000 0.900 17 L HN 0.297 nan 8.230 nan 0.000 0.436 18 K N 0.225 120.672 120.400 0.078 0.000 2.155 18 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 18 K C 1.831 178.430 176.600 -0.001 0.000 1.052 18 K CA 1.052 57.359 56.287 0.033 0.000 0.948 18 K CB -0.012 32.510 32.500 0.038 0.000 0.728 18 K HN 0.393 nan 8.250 nan 0.000 0.448 19 Q N -0.683 119.127 119.800 0.018 0.000 2.482 19 Q HA 0.115 4.455 4.340 -0.000 0.000 0.209 19 Q C 0.484 176.438 176.000 -0.077 0.000 0.961 19 Q CA 0.702 56.497 55.803 -0.013 0.000 0.945 19 Q CB 0.478 29.233 28.738 0.028 0.000 1.012 19 Q HN 0.352 nan 8.270 nan 0.000 0.515 20 A N 0.665 123.438 122.820 -0.080 0.000 2.589 20 A HA 0.173 4.493 4.320 -0.000 0.000 0.283 20 A C -0.066 177.334 177.584 -0.305 0.000 1.187 20 A CA -0.394 51.572 52.037 -0.120 0.000 0.957 20 A CB 0.344 19.481 19.000 0.227 0.000 1.175 20 A HN 0.007 nan 8.150 nan 0.000 0.532 21 K N -0.541 119.684 120.400 -0.292 0.000 2.355 21 K HA 0.378 4.698 4.320 -0.000 0.000 0.270 21 K C 1.306 177.737 176.600 -0.282 0.000 1.003 21 K CA 0.857 57.027 56.287 -0.195 0.000 0.957 21 K CB 0.376 32.804 32.500 -0.120 0.000 0.939 21 K HN 0.665 nan 8.250 nan 0.000 0.482 22 G N 1.334 110.070 108.800 -0.106 0.000 2.245 22 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 22 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 22 G C -0.046 174.907 174.900 0.089 0.000 0.985 22 G CA 0.018 45.096 45.100 -0.036 0.000 0.625 22 G HN 0.641 nan 8.290 nan 0.000 0.536 23 Y N -0.471 119.863 120.300 0.056 0.000 2.480 23 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 23 Y C 0.958 176.925 175.900 0.112 0.000 1.220 23 Y CA -0.935 57.211 58.100 0.076 0.000 1.430 23 Y CB 0.407 38.896 38.460 0.048 0.000 1.311 23 Y HN 0.225 nan 8.280 nan 0.000 0.575 24 Y N 2.144 122.544 120.300 0.166 0.000 2.319 24 Y HA 0.384 4.934 4.550 -0.000 0.000 0.328 24 Y C 0.829 176.766 175.900 0.062 0.000 1.133 24 Y CA 0.135 58.287 58.100 0.085 0.000 1.265 24 Y CB 0.412 38.903 38.460 0.052 0.000 1.218 24 Y HN 0.886 nan 8.280 nan 0.000 0.508 25 G N 3.861 112.166 108.800 -0.824 0.000 2.685 25 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.329 25 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.329 25 G C 1.114 175.840 174.900 -0.289 0.000 1.271 25 G CA 1.208 45.878 45.100 -0.717 0.000 1.003 25 G HN 1.570 nan 8.290 nan 0.000 0.549 26 A N -0.321 122.360 122.820 -0.231 0.000 2.121 26 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 26 A C 2.388 179.943 177.584 -0.048 0.000 1.154 26 A CA 1.883 53.858 52.037 -0.104 0.000 0.679 26 A CB -0.357 18.593 19.000 -0.083 0.000 0.795 26 A HN 0.607 nan 8.150 nan 0.000 0.458 27 R N 0.167 120.642 120.500 -0.041 0.000 2.170 27 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 27 R C 1.908 178.281 176.300 0.122 0.000 1.145 27 R CA 1.707 57.826 56.100 0.030 0.000 0.984 27 R CB -0.254 30.075 30.300 0.048 0.000 0.869 27 R HN 0.689 nan 8.270 nan 0.000 0.455 28 S N -0.988 114.770 115.700 0.097 0.000 2.603 28 S HA 0.197 4.667 4.470 -0.000 0.000 0.232 28 S C 1.364 175.995 174.600 0.051 0.000 1.016 28 S CA -0.685 57.579 58.200 0.106 0.000 0.976 28 S CB 0.570 63.828 63.200 0.096 0.000 0.921 28 S HN 0.187 nan 8.310 nan 0.000 0.516 29 R N 0.339 120.853 120.500 0.023 0.000 2.276 29 R HA 0.333 4.673 4.340 -0.000 0.000 0.195 29 R C -0.517 175.799 176.300 0.028 0.000 0.908 29 R CA 0.434 56.544 56.100 0.016 0.000 1.083 29 R CB 0.597 30.889 30.300 -0.013 0.000 1.182 29 R HN 0.309 nan 8.270 nan 0.000 0.608 30 V N 1.889 121.813 119.914 0.018 0.000 2.334 30 V HA 0.100 4.220 4.120 -0.000 0.000 0.281 30 V C 0.465 176.576 176.094 0.029 0.000 1.016 30 V CA -0.790 61.521 62.300 0.019 0.000 0.832 30 V CB 0.974 32.792 31.823 -0.009 0.000 0.999 30 V HN 0.170 nan 8.190 nan 0.000 0.439 31 Y N 5.137 125.389 120.300 -0.079 0.000 2.062 31 Y HA -0.307 4.243 4.550 -0.000 0.000 0.276 31 Y C 2.542 178.419 175.900 -0.039 0.000 1.189 31 Y CA 2.615 60.655 58.100 -0.100 0.000 1.130 31 Y CB -0.016 38.216 38.460 -0.380 0.000 0.959 31 Y HN 0.584 nan 8.280 nan 0.000 0.499 32 R N -0.636 119.794 120.500 -0.117 0.000 2.105 32 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 32 R C 2.144 178.350 176.300 -0.156 0.000 1.135 32 R CA 1.681 57.681 56.100 -0.167 0.000 0.967 32 R CB -0.464 29.816 30.300 -0.032 0.000 0.861 32 R HN 0.373 nan 8.270 nan 0.000 0.442 33 V N 0.076 119.930 119.914 -0.100 0.000 2.488 33 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 33 V C 2.269 178.321 176.094 -0.070 0.000 1.046 33 V CA 1.569 63.829 62.300 -0.066 0.000 1.053 33 V CB -0.089 31.706 31.823 -0.045 0.000 0.679 33 V HN 0.439 nan 8.190 nan 0.000 0.458 34 A N -0.523 122.248 122.820 -0.082 0.000 1.940 34 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 34 A C 2.086 179.636 177.584 -0.058 0.000 1.176 34 A CA 2.040 54.060 52.037 -0.029 0.000 0.631 34 A CB -0.697 18.310 19.000 0.011 0.000 0.814 34 A HN 0.522 nan 8.150 nan 0.000 0.446 35 F N 0.743 120.476 119.950 -0.362 0.000 2.051 35 F HA -0.235 4.292 4.527 -0.000 0.000 0.296 35 F C 2.595 178.294 175.800 -0.167 0.000 1.122 35 F CA 2.368 60.173 58.000 -0.325 0.000 1.201 35 F CB -0.378 38.295 39.000 -0.546 0.000 0.978 35 F HN 0.305 nan 8.300 nan 0.000 0.472 36 Q N -0.051 119.783 119.800 0.056 0.000 2.439 36 Q HA -0.139 4.201 4.340 -0.000 0.000 0.211 36 Q C 2.109 178.040 176.000 -0.114 0.000 0.978 36 Q CA 0.936 56.734 55.803 -0.008 0.000 0.897 36 Q CB -0.389 28.358 28.738 0.016 0.000 0.956 36 Q HN 0.555 nan 8.270 nan 0.000 0.483 37 A N 0.112 122.853 122.820 -0.131 0.000 1.911 37 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 37 A C 2.250 179.724 177.584 -0.183 0.000 1.189 37 A CA 0.479 52.400 52.037 -0.195 0.000 0.639 37 A CB -0.270 18.607 19.000 -0.205 0.000 0.839 37 A HN 0.175 nan 8.150 nan 0.000 0.449 38 V N 0.454 120.300 119.914 -0.113 0.000 2.270 38 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 38 V C 2.419 178.427 176.094 -0.144 0.000 1.043 38 V CA 2.063 64.330 62.300 -0.055 0.000 1.014 38 V CB -0.687 31.070 31.823 -0.109 0.000 0.645 38 V HN 0.568 nan 8.190 nan 0.000 0.447 39 I N -0.071 120.327 120.570 -0.287 0.000 2.185 39 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 39 I C 2.577 178.593 176.117 -0.169 0.000 1.088 39 I CA 2.215 63.367 61.300 -0.246 0.000 1.347 39 I CB -0.346 37.496 38.000 -0.264 0.000 1.041 39 I HN 0.310 nan 8.210 nan 0.000 0.415 40 K N 0.948 121.245 120.400 -0.172 0.000 2.062 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 40 K C 2.225 178.754 176.600 -0.118 0.000 1.051 40 K CA 1.171 57.322 56.287 -0.227 0.000 0.941 40 K CB -0.112 32.229 32.500 -0.265 0.000 0.719 40 K HN 0.259 nan 8.250 nan 0.000 0.440 41 A N 1.155 123.979 122.820 0.007 0.000 1.884 41 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 41 A C 2.384 180.040 177.584 0.120 0.000 1.197 41 A CA 2.293 54.416 52.037 0.144 0.000 0.637 41 A CB -1.744 17.369 19.000 0.189 0.000 0.827 41 A HN 0.572 nan 8.150 nan 0.000 0.450 42 G N -0.111 108.716 108.800 0.045 0.000 2.529 42 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 42 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 42 G C 1.582 176.508 174.900 0.043 0.000 1.177 42 G CA 1.294 46.414 45.100 0.034 0.000 0.773 42 G HN 0.804 nan 8.290 nan 0.000 0.573 43 Q N -1.058 118.715 119.800 -0.044 0.000 2.230 43 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 43 Q C 2.262 178.278 176.000 0.026 0.000 0.963 43 Q CA 1.028 56.794 55.803 -0.062 0.000 0.866 43 Q CB -0.456 28.171 28.738 -0.185 0.000 0.931 43 Q HN 0.678 nan 8.270 nan 0.000 0.452 44 Y N 1.419 121.741 120.300 0.038 0.000 2.163 44 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 44 Y C 2.715 178.651 175.900 0.060 0.000 1.136 44 Y CA 0.662 58.785 58.100 0.038 0.000 1.147 44 Y CB -0.042 38.426 38.460 0.012 0.000 0.987 44 Y HN 0.232 nan 8.280 nan 0.000 0.509 45 A N -1.097 121.859 122.820 0.226 0.000 2.121 45 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 45 A C 1.815 179.482 177.584 0.138 0.000 1.154 45 A CA 1.186 53.312 52.037 0.149 0.000 0.679 45 A CB -1.016 18.058 19.000 0.123 0.000 0.795 45 A HN 0.696 nan 8.150 nan 0.000 0.458 46 Y N -0.158 120.172 120.300 0.050 0.000 2.314 46 Y HA -0.031 4.519 4.550 -0.000 0.000 0.294 46 Y C 2.464 178.384 175.900 0.035 0.000 1.119 46 Y CA 1.590 59.709 58.100 0.032 0.000 1.179 46 Y CB -0.169 38.300 38.460 0.014 0.000 1.025 46 Y HN 0.277 nan 8.280 nan 0.000 0.541 47 R N 0.333 120.991 120.500 0.263 0.000 2.062 47 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 47 R C 1.346 177.671 176.300 0.042 0.000 1.136 47 R CA 2.127 58.323 56.100 0.161 0.000 0.948 47 R CB -0.359 30.053 30.300 0.185 0.000 0.845 47 R HN 0.311 nan 8.270 nan 0.000 0.430 48 D N -0.070 120.366 120.400 0.060 0.000 2.312 48 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 48 D C 1.844 178.131 176.300 -0.020 0.000 0.964 48 D CA 0.497 54.505 54.000 0.014 0.000 0.877 48 D CB -0.058 40.755 40.800 0.021 0.000 0.924 48 D HN 0.243 nan 8.370 nan 0.000 0.515 49 R N 0.425 120.898 120.500 -0.046 0.000 2.083 49 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 49 R C 2.235 178.491 176.300 -0.073 0.000 1.137 49 R CA 1.057 57.118 56.100 -0.065 0.000 0.951 49 R CB 0.028 30.256 30.300 -0.120 0.000 0.851 49 R HN 0.030 nan 8.270 nan 0.000 0.434 50 R N 0.240 120.670 120.500 -0.116 0.000 2.091 50 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 50 R C 2.433 178.703 176.300 -0.049 0.000 1.136 50 R CA 1.603 57.653 56.100 -0.084 0.000 0.959 50 R CB -0.104 30.141 30.300 -0.093 0.000 0.856 50 R HN 0.317 nan 8.270 nan 0.000 0.437 51 Q N -0.347 119.425 119.800 -0.047 0.000 2.050 51 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 51 Q C 2.198 178.149 176.000 -0.083 0.000 0.980 51 Q CA 1.296 57.065 55.803 -0.057 0.000 0.840 51 Q CB -0.168 28.538 28.738 -0.054 0.000 0.898 51 Q HN 0.271 nan 8.270 nan 0.000 0.424 52 R N 1.143 121.604 120.500 -0.065 0.000 2.140 52 R HA -0.220 4.120 4.340 -0.000 0.000 0.250 52 R C 1.990 178.272 176.300 -0.031 0.000 1.150 52 R CA 1.949 58.009 56.100 -0.067 0.000 0.966 52 R CB 0.009 30.343 30.300 0.057 0.000 0.869 52 R HN 0.148 nan 8.270 nan 0.000 0.445 53 K N -0.381 120.026 120.400 0.013 0.000 2.148 53 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 53 K C 2.190 178.763 176.600 -0.045 0.000 1.050 53 K CA 1.502 57.809 56.287 0.032 0.000 0.942 53 K CB -0.061 32.462 32.500 0.040 0.000 0.724 53 K HN 0.287 nan 8.250 nan 0.000 0.446 54 R N 1.025 121.480 120.500 -0.076 0.000 2.062 54 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 54 R C 2.380 178.565 176.300 -0.193 0.000 1.128 54 R CA 1.154 57.193 56.100 -0.102 0.000 0.960 54 R CB -0.360 29.890 30.300 -0.082 0.000 0.855 54 R HN 0.268 nan 8.270 nan 0.000 0.432 55 Q N 0.293 119.933 119.800 -0.265 0.000 2.061 55 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 55 Q C 2.036 177.721 176.000 -0.525 0.000 0.984 55 Q CA 1.764 57.329 55.803 -0.397 0.000 0.846 55 Q CB -0.209 28.224 28.738 -0.508 0.000 0.902 55 Q HN 0.308 nan 8.270 nan 0.000 0.421 56 F N 0.426 120.075 119.950 -0.500 0.000 2.075 56 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 56 F C 2.726 177.723 175.800 -1.338 0.000 1.113 56 F CA 1.279 58.693 58.000 -0.977 0.000 1.218 56 F CB -0.238 38.087 39.000 -1.126 0.000 0.984 56 F HN 0.038 nan 8.300 nan 0.000 0.472 57 R N 1.113 121.149 120.500 -0.774 0.000 2.113 57 R HA -0.304 4.036 4.340 -0.000 0.000 0.244 57 R C 2.280 178.513 176.300 -0.111 0.000 1.142 57 R CA 2.291 58.236 56.100 -0.259 0.000 0.953 57 R CB -0.616 29.701 30.300 0.029 0.000 0.860 57 R HN 0.533 nan 8.270 nan 0.000 0.438 58 Q N 0.258 119.954 119.800 -0.174 0.000 2.167 58 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 58 Q C 2.189 178.130 176.000 -0.098 0.000 0.970 58 Q CA 1.384 57.120 55.803 -0.112 0.000 0.855 58 Q CB -0.319 28.346 28.738 -0.123 0.000 0.911 58 Q HN 0.487 nan 8.270 nan 0.000 0.438 59 L N -0.197 120.914 121.223 -0.187 0.000 2.012 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 59 L C 2.227 179.159 176.870 0.103 0.000 1.073 59 L CA 1.734 56.519 54.840 -0.092 0.000 0.748 59 L CB -0.502 41.475 42.059 -0.137 0.000 0.891 59 L HN 0.499 nan 8.230 nan 0.000 0.431 60 W N 0.231 121.599 121.300 0.113 0.000 2.354 60 W HA -0.194 4.466 4.660 0.000 0.000 0.315 60 W C 2.494 179.093 176.519 0.133 0.000 1.206 60 W CA 0.624 58.043 57.345 0.124 0.000 1.290 60 W CB -1.244 28.303 29.460 0.145 0.000 1.152 60 W HN 0.143 nan 8.180 nan 0.000 0.489 61 I N 0.684 121.460 120.570 0.343 0.000 2.163 61 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 61 I C 2.649 178.849 176.117 0.139 0.000 1.085 61 I CA 1.990 63.434 61.300 0.240 0.000 1.347 61 I CB -0.959 37.040 38.000 -0.003 0.000 1.044 61 I HN -0.124 nan 8.210 nan 0.000 0.408 62 A N 1.508 124.369 122.820 0.068 0.000 1.892 62 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 62 A C 2.274 179.902 177.584 0.073 0.000 1.188 62 A CA 2.502 54.557 52.037 0.029 0.000 0.631 62 A CB -0.687 18.315 19.000 0.003 0.000 0.822 62 A HN 0.547 nan 8.150 nan 0.000 0.447 63 R N -0.305 120.259 120.500 0.107 0.000 2.153 63 R HA 0.207 4.547 4.340 -0.000 0.000 0.218 63 R C 1.685 178.026 176.300 0.068 0.000 1.072 63 R CA 1.351 57.489 56.100 0.063 0.000 0.990 63 R CB -0.906 29.421 30.300 0.045 0.000 0.889 63 R HN 0.429 nan 8.270 nan 0.000 0.452 64 I N 1.650 122.345 120.570 0.209 0.000 2.194 64 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 64 I C 2.176 178.464 176.117 0.286 0.000 1.093 64 I CA 1.935 63.422 61.300 0.311 0.000 1.355 64 I CB -0.452 37.884 38.000 0.561 0.000 1.046 64 I HN 0.401 nan 8.210 nan 0.000 0.413 65 N N 0.215 119.105 118.700 0.315 0.000 2.106 65 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 65 N C 1.976 177.545 175.510 0.098 0.000 1.029 65 N CA 1.241 54.445 53.050 0.257 0.000 0.848 65 N CB -0.102 38.494 38.487 0.183 0.000 1.007 65 N HN 0.332 nan 8.380 nan 0.000 0.423 66 A N 0.669 123.511 122.820 0.035 0.000 1.903 66 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 66 A C 2.257 179.798 177.584 -0.072 0.000 1.191 66 A CA 2.238 54.260 52.037 -0.024 0.000 0.638 66 A CB -1.245 17.726 19.000 -0.048 0.000 0.823 66 A HN 0.491 nan 8.150 nan 0.000 0.451 67 A N -0.721 122.005 122.820 -0.156 0.000 1.874 67 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 67 A C 2.551 180.050 177.584 -0.142 0.000 1.189 67 A CA 1.902 53.744 52.037 -0.325 0.000 0.615 67 A CB -1.135 17.341 19.000 -0.874 0.000 0.830 67 A HN 1.169 nan 8.150 nan 0.000 0.443 68 A N 0.343 123.155 122.820 -0.014 0.000 1.917 68 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 68 A C 2.197 179.784 177.584 0.005 0.000 1.182 68 A CA 2.338 54.372 52.037 -0.004 0.000 0.633 68 A CB -0.466 18.521 19.000 -0.022 0.000 0.819 68 A HN 0.563 nan 8.150 nan 0.000 0.448 69 R N -0.421 120.094 120.500 0.024 0.000 2.148 69 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 69 R C 2.106 178.409 176.300 0.004 0.000 1.088 69 R CA 1.837 57.954 56.100 0.028 0.000 0.985 69 R CB -0.494 29.830 30.300 0.041 0.000 0.880 69 R HN 0.511 nan 8.270 nan 0.000 0.451 70 Q N 0.507 120.297 119.800 -0.018 0.000 2.119 70 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 70 Q C 0.689 176.682 176.000 -0.011 0.000 0.972 70 Q CA 1.649 57.437 55.803 -0.025 0.000 0.847 70 Q CB 0.035 28.740 28.738 -0.055 0.000 0.903 70 Q HN 0.399 nan 8.270 nan 0.000 0.433 71 N N -0.222 118.477 118.700 -0.002 0.000 2.421 71 N HA 0.097 4.837 4.740 -0.000 0.000 0.201 71 N C -0.016 175.495 175.510 0.003 0.000 1.198 71 N CA 0.904 53.959 53.050 0.007 0.000 0.838 71 N CB 0.535 39.033 38.487 0.019 0.000 1.011 71 N HN 0.406 nan 8.380 nan 0.000 0.463 72 G N 1.268 110.072 108.800 0.006 0.000 2.256 72 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.272 72 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.272 72 G C -0.198 174.714 174.900 0.021 0.000 1.076 72 G CA -0.041 45.067 45.100 0.013 0.000 0.882 72 G HN 0.406 nan 8.290 nan 0.000 0.497 73 I N 0.213 120.799 120.570 0.027 0.000 2.827 73 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 73 I C 0.588 176.755 176.117 0.083 0.000 1.235 73 I CA -0.469 60.862 61.300 0.052 0.000 1.021 73 I CB 2.069 40.103 38.000 0.056 0.000 1.259 73 I HN 0.406 nan 8.210 nan 0.000 0.427 74 S N 5.081 120.847 115.700 0.110 0.000 2.592 74 S HA 0.091 4.561 4.470 -0.000 0.000 0.271 74 S C 0.992 175.737 174.600 0.242 0.000 1.326 74 S CA -0.080 58.212 58.200 0.153 0.000 1.024 74 S CB 0.864 64.144 63.200 0.134 0.000 0.921 74 S HN 0.726 nan 8.310 nan 0.000 0.527 75 Y N 3.280 123.672 120.300 0.154 0.000 2.114 75 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 75 Y C 2.341 178.362 175.900 0.202 0.000 1.165 75 Y CA 2.411 60.649 58.100 0.231 0.000 1.148 75 Y CB -0.890 37.677 38.460 0.179 0.000 0.972 75 Y HN 0.786 nan 8.280 nan 0.000 0.504 76 S N 0.716 116.690 115.700 0.457 0.000 2.359 76 S HA -0.279 4.191 4.470 -0.000 0.000 0.222 76 S C 1.823 176.482 174.600 0.097 0.000 1.038 76 S CA 1.949 60.319 58.200 0.284 0.000 1.051 76 S CB -0.460 62.867 63.200 0.211 0.000 0.944 76 S HN 0.466 nan 8.310 nan 0.000 0.433 77 K N 0.424 120.887 120.400 0.106 0.000 2.032 77 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 77 K C 1.944 178.571 176.600 0.046 0.000 1.048 77 K CA 1.558 57.885 56.287 0.066 0.000 0.927 77 K CB -0.453 32.094 32.500 0.079 0.000 0.712 77 K HN 0.383 nan 8.250 nan 0.000 0.441 78 F N 2.053 121.957 119.950 -0.078 0.000 2.063 78 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 78 F C 1.995 177.679 175.800 -0.194 0.000 1.109 78 F CA 1.301 59.222 58.000 -0.131 0.000 1.212 78 F CB -0.043 38.883 39.000 -0.123 0.000 0.973 78 F HN -0.076 nan 8.300 nan 0.000 0.480 79 I N 0.884 121.119 120.570 -0.557 0.000 2.099 79 I HA -0.387 3.783 4.170 -0.000 0.000 0.239 79 I C 2.365 178.279 176.117 -0.339 0.000 1.066 79 I CA 2.073 63.017 61.300 -0.592 0.000 1.324 79 I CB -1.709 36.009 38.000 -0.469 0.000 1.037 79 I HN 0.419 nan 8.210 nan 0.000 0.401 80 N N 0.845 119.437 118.700 -0.181 0.000 2.069 80 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 80 N C 1.951 177.386 175.510 -0.124 0.000 1.024 80 N CA 1.914 54.900 53.050 -0.108 0.000 0.869 80 N CB -0.176 38.284 38.487 -0.045 0.000 1.035 80 N HN 0.420 nan 8.380 nan 0.000 0.434 81 G N 1.765 110.487 108.800 -0.131 0.000 2.545 81 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 81 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 81 G C 1.661 176.462 174.900 -0.165 0.000 1.218 81 G CA 0.783 45.817 45.100 -0.110 0.000 0.787 81 G HN 0.272 nan 8.290 nan 0.000 0.571 82 L N 0.378 121.420 121.223 -0.301 0.000 2.081 82 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 82 L C 2.873 179.625 176.870 -0.197 0.000 1.080 82 L CA 1.821 56.481 54.840 -0.301 0.000 0.754 82 L CB -0.426 41.333 42.059 -0.501 0.000 0.893 82 L HN 0.297 nan 8.230 nan 0.000 0.433 83 K N 0.780 121.070 120.400 -0.184 0.000 2.025 83 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 83 K C 2.082 178.630 176.600 -0.086 0.000 1.049 83 K CA 1.319 57.534 56.287 -0.121 0.000 0.933 83 K CB 0.094 32.532 32.500 -0.103 0.000 0.714 83 K HN 0.284 nan 8.250 nan 0.000 0.438 84 K N 0.393 120.746 120.400 -0.079 0.000 2.155 84 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 84 K C 0.747 177.313 176.600 -0.056 0.000 1.052 84 K CA 0.521 56.774 56.287 -0.056 0.000 0.948 84 K CB -0.121 32.352 32.500 -0.045 0.000 0.728 84 K HN 0.121 nan 8.250 nan 0.000 0.448 85 A N 2.519 125.297 122.820 -0.071 0.000 2.515 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.276 85 A C 0.108 177.661 177.584 -0.052 0.000 1.104 85 A CA 0.398 52.398 52.037 -0.062 0.000 0.822 85 A CB -0.598 18.356 19.000 -0.078 0.000 1.016 85 A HN 0.258 nan 8.150 nan 0.000 0.530 86 S N 1.790 117.467 115.700 -0.039 0.000 3.843 86 S HA -0.065 4.405 4.470 -0.000 0.000 0.153 86 S C 1.388 175.966 174.600 -0.037 0.000 0.375 86 S CA 0.536 58.717 58.200 -0.033 0.000 1.383 86 S CB -1.756 61.428 63.200 -0.027 0.000 1.467 86 S HN 1.767 nan 8.310 nan 0.000 0.283 87 V N 0.802 120.693 119.914 -0.038 0.000 0.689 87 V HA -0.354 3.766 4.120 -0.000 0.000 0.092 87 V C 0.855 176.916 176.094 -0.056 0.000 0.797 87 V CA 1.586 63.861 62.300 -0.042 0.000 3.102 87 V CB -1.029 30.774 31.823 -0.034 0.000 0.200 87 V HN 1.054 nan 8.190 nan 0.000 0.111 88 E N 0.672 120.840 120.200 -0.054 0.000 3.994 88 E HA -0.142 4.208 4.350 -0.000 0.000 0.187 88 E C -0.763 175.789 176.600 -0.081 0.000 1.293 88 E CA 0.847 57.208 56.400 -0.066 0.000 0.951 88 E CB -1.118 28.537 29.700 -0.075 0.000 1.073 88 E HN 1.153 nan 8.360 nan 0.000 0.401 89 I N -0.835 119.696 120.570 -0.066 0.000 2.707 89 I HA 0.866 5.036 4.170 -0.000 0.000 0.309 89 I C 0.059 176.139 176.117 -0.062 0.000 1.001 89 I CA -0.606 60.655 61.300 -0.064 0.000 1.129 89 I CB 2.095 40.068 38.000 -0.045 0.000 1.308 89 I HN 0.137 nan 8.210 nan 0.000 0.466 90 D N 3.074 123.437 120.400 -0.061 0.000 3.102 90 D HA 0.076 4.716 4.640 -0.000 0.000 0.130 90 D C -0.504 175.759 176.300 -0.062 0.000 0.974 90 D CA -0.422 53.541 54.000 -0.061 0.000 1.775 90 D CB 0.694 41.453 40.800 -0.069 0.000 1.204 90 D HN 0.713 nan 8.370 nan 0.000 0.835 91 R N 1.397 121.858 120.500 -0.064 0.000 2.492 91 R HA -0.151 4.189 4.340 -0.000 0.000 0.272 91 R C 1.647 177.889 176.300 -0.097 0.000 0.965 91 R CA 0.993 57.044 56.100 -0.082 0.000 1.093 91 R CB 0.680 30.895 30.300 -0.141 0.000 0.868 91 R HN 0.318 nan 8.270 nan 0.000 0.425 92 K N 2.233 122.603 120.400 -0.050 0.000 2.103 92 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 92 K C 1.956 178.382 176.600 -0.291 0.000 1.052 92 K CA 1.138 57.443 56.287 0.030 0.000 0.945 92 K CB -0.118 32.558 32.500 0.293 0.000 0.722 92 K HN 0.574 nan 8.250 nan 0.000 0.443 93 I N 1.073 121.064 120.570 -0.966 0.000 2.151 93 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 93 I C 1.776 177.423 176.117 -0.784 0.000 1.080 93 I CA 1.285 61.427 61.300 -1.930 0.000 1.339 93 I CB 0.025 36.919 38.000 -1.843 0.000 1.039 93 I HN 0.163 nan 8.210 nan 0.000 0.409 94 L N 1.456 122.416 121.223 -0.438 0.000 2.131 94 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 94 L C 2.201 179.010 176.870 -0.102 0.000 1.092 94 L CA 1.827 56.539 54.840 -0.214 0.000 0.759 94 L CB -1.651 40.328 42.059 -0.133 0.000 0.903 94 L HN 0.348 nan 8.230 nan 0.000 0.435 95 A N 0.137 122.918 122.820 -0.064 0.000 2.305 95 A HA -0.055 4.265 4.320 -0.000 0.000 0.236 95 A C 1.419 179.067 177.584 0.107 0.000 1.392 95 A CA 0.479 52.583 52.037 0.112 0.000 1.205 95 A CB -0.969 18.174 19.000 0.238 0.000 0.881 95 A HN 0.573 nan 8.150 nan 0.000 0.558 96 D N 0.106 120.512 120.400 0.011 0.000 2.347 96 D HA -0.153 4.487 4.640 -0.000 0.000 0.213 96 D C 1.375 177.720 176.300 0.074 0.000 0.985 96 D CA 0.761 54.772 54.000 0.018 0.000 0.879 96 D CB -0.374 40.446 40.800 0.035 0.000 0.919 96 D HN 0.569 nan 8.370 nan 0.000 0.526 97 I N 0.533 121.183 120.570 0.133 0.000 2.248 97 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 97 I C 2.285 178.477 176.117 0.124 0.000 1.107 97 I CA 1.566 62.970 61.300 0.174 0.000 1.373 97 I CB -1.081 37.034 38.000 0.192 0.000 1.055 97 I HN 0.021 nan 8.210 nan 0.000 0.418 98 A N 0.705 123.574 122.820 0.082 0.000 1.944 98 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 98 A C 2.357 179.759 177.584 -0.303 0.000 1.237 98 A CA 3.493 55.329 52.037 -0.335 0.000 0.668 98 A CB -1.608 17.163 19.000 -0.381 0.000 0.830 98 A HN 0.485 nan 8.150 nan 0.000 0.471 99 V N -2.830 116.932 119.914 -0.254 0.000 2.379 99 V HA -0.029 4.091 4.120 -0.000 0.000 0.243 99 V C 1.835 177.741 176.094 -0.312 0.000 1.035 99 V CA 1.458 63.530 62.300 -0.381 0.000 1.035 99 V CB -0.752 30.671 31.823 -0.667 0.000 0.673 99 V HN 0.540 nan 8.190 nan 0.000 0.457 100 F N 0.033 119.975 119.950 -0.014 0.000 2.645 100 F HA 0.355 4.882 4.527 -0.000 0.000 0.300 100 F C 0.454 176.259 175.800 0.007 0.000 1.115 100 F CA 0.135 58.133 58.000 -0.003 0.000 1.355 100 F CB 0.619 39.619 39.000 0.001 0.000 1.026 100 F HN 0.152 nan 8.300 nan 0.000 0.536 101 D N 0.118 120.609 120.400 0.151 0.000 3.198 101 D HA 0.007 4.647 4.640 -0.000 0.000 0.237 101 D C 0.557 176.918 176.300 0.101 0.000 1.468 101 D CA 0.004 54.075 54.000 0.119 0.000 0.948 101 D CB 0.057 40.932 40.800 0.125 0.000 1.479 101 D HN 0.025 nan 8.370 nan 0.000 0.611 102 K N -0.290 120.146 120.400 0.059 0.000 2.280 102 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 102 K C 1.681 178.339 176.600 0.097 0.000 1.047 102 K CA 1.043 57.358 56.287 0.047 0.000 0.942 102 K CB 0.522 33.017 32.500 -0.008 0.000 0.739 102 K HN 0.192 nan 8.250 nan 0.000 0.457 103 V N 0.940 120.901 119.914 0.079 0.000 2.649 103 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 103 V C 2.321 178.462 176.094 0.078 0.000 1.054 103 V CA 1.582 63.924 62.300 0.069 0.000 1.073 103 V CB -0.434 31.417 31.823 0.046 0.000 0.699 103 V HN 0.263 nan 8.190 nan 0.000 0.463 104 A N -0.593 122.282 122.820 0.092 0.000 2.067 104 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 104 A C 2.034 179.681 177.584 0.105 0.000 1.158 104 A CA 1.494 53.581 52.037 0.083 0.000 0.661 104 A CB -0.553 18.497 19.000 0.084 0.000 0.801 104 A HN 0.511 nan 8.150 nan 0.000 0.452 105 F N 1.159 121.107 119.950 -0.002 0.000 2.094 105 F HA -0.105 4.422 4.527 -0.000 0.000 0.291 105 F C 2.600 178.372 175.800 -0.046 0.000 1.109 105 F CA 2.235 60.221 58.000 -0.023 0.000 1.221 105 F CB -0.507 38.460 39.000 -0.054 0.000 1.014 105 F HN 0.233 nan 8.300 nan 0.000 0.473 106 T N 0.887 115.540 114.554 0.165 0.000 2.721 106 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 106 T C 2.125 176.805 174.700 -0.034 0.000 1.038 106 T CA 1.230 63.358 62.100 0.047 0.000 1.145 106 T CB -1.105 67.797 68.868 0.056 0.000 0.858 106 T HN 0.394 nan 8.240 nan 0.000 0.459 107 A N 1.840 124.650 122.820 -0.017 0.000 1.859 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 107 A C 2.354 179.898 177.584 -0.067 0.000 1.209 107 A CA 1.887 53.907 52.037 -0.029 0.000 0.639 107 A CB -1.200 17.793 19.000 -0.012 0.000 0.835 107 A HN 0.486 nan 8.150 nan 0.000 0.450 108 L N -0.529 120.617 121.223 -0.128 0.000 2.013 108 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 108 L C 2.563 179.408 176.870 -0.041 0.000 1.073 108 L CA 1.615 56.381 54.840 -0.123 0.000 0.753 108 L CB -0.609 41.308 42.059 -0.237 0.000 0.890 108 L HN 0.312 nan 8.230 nan 0.000 0.432 109 V N -0.846 118.941 119.914 -0.212 0.000 2.392 109 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 109 V C 2.525 178.615 176.094 -0.008 0.000 1.059 109 V CA 1.602 63.825 62.300 -0.127 0.000 1.051 109 V CB -0.534 31.157 31.823 -0.219 0.000 0.658 109 V HN 0.426 nan 8.190 nan 0.000 0.455 110 E N 0.312 120.495 120.200 -0.028 0.000 2.028 110 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 110 E C 2.213 178.812 176.600 -0.001 0.000 0.988 110 E CA 1.244 57.638 56.400 -0.009 0.000 0.799 110 E CB -0.312 29.381 29.700 -0.012 0.000 0.755 110 E HN 0.450 nan 8.360 nan 0.000 0.447 111 K N 1.100 121.495 120.400 -0.008 0.000 2.089 111 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 111 K C 1.828 178.423 176.600 -0.008 0.000 1.048 111 K CA 1.655 57.935 56.287 -0.013 0.000 0.926 111 K CB -0.485 32.000 32.500 -0.024 0.000 0.714 111 K HN 0.106 nan 8.250 nan 0.000 0.448 112 A N 0.427 123.258 122.820 0.018 0.000 1.832 112 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 112 A C 1.987 179.588 177.584 0.028 0.000 1.204 112 A CA 1.770 53.821 52.037 0.022 0.000 0.606 112 A CB -0.609 18.474 19.000 0.138 0.000 0.849 112 A HN 0.329 nan 8.150 nan 0.000 0.445 113 K N -0.255 120.175 120.400 0.050 0.000 2.163 113 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 113 K C 2.121 178.730 176.600 0.014 0.000 1.048 113 K CA 1.568 57.874 56.287 0.032 0.000 0.928 113 K CB -0.336 32.179 32.500 0.025 0.000 0.716 113 K HN 0.503 nan 8.250 nan 0.000 0.459 114 A N 0.787 123.610 122.820 0.006 0.000 1.854 114 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 114 A C 2.253 179.833 177.584 -0.006 0.000 1.192 114 A CA 1.488 53.524 52.037 -0.001 0.000 0.611 114 A CB -0.706 18.291 19.000 -0.005 0.000 0.832 114 A HN 0.328 nan 8.150 nan 0.000 0.442 115 A N -1.429 121.384 122.820 -0.012 0.000 2.225 115 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 115 A C 1.842 179.417 177.584 -0.015 0.000 1.164 115 A CA 1.315 53.341 52.037 -0.019 0.000 0.710 115 A CB -0.381 18.600 19.000 -0.032 0.000 0.780 115 A HN 0.400 nan 8.150 nan 0.000 0.473 116 L N -1.517 119.701 121.223 -0.008 0.000 2.357 116 L HA 0.333 4.673 4.340 -0.000 0.000 0.211 116 L C 1.814 178.684 176.870 0.001 0.000 1.075 116 L CA 0.978 55.816 54.840 -0.003 0.000 0.830 116 L CB -0.440 41.622 42.059 0.005 0.000 0.996 116 L HN 0.335 nan 8.230 nan 0.000 0.467 117 A N 0.000 122.821 122.820 0.002 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.038 52.037 0.002 0.000 0.836 117 A CB 0.000 19.001 19.000 0.002 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486