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 3i1n_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 52.034 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 1.209 121.705 120.500 -0.006 0.000 2.442 2 R HA 0.407 4.747 4.340 -0.000 0.000 0.291 2 R C -0.913 175.382 176.300 -0.008 0.000 1.069 2 R CA 0.203 56.299 56.100 -0.007 0.000 1.022 2 R CB 0.986 31.282 30.300 -0.007 0.000 0.976 2 R HN 0.442 nan 8.270 nan 0.000 0.443 3 V N 7.115 127.023 119.914 -0.010 0.000 2.326 3 V HA 0.036 4.156 4.120 -0.000 0.000 0.281 3 V C 1.135 177.221 176.094 -0.013 0.000 1.015 3 V CA -0.613 61.680 62.300 -0.012 0.000 0.823 3 V CB 1.355 33.170 31.823 -0.013 0.000 1.009 3 V HN 0.859 nan 8.190 nan 0.000 0.436 4 K N 5.185 125.577 120.400 -0.012 0.000 1.989 4 K HA -0.290 4.030 4.320 -0.000 0.000 0.230 4 K C 0.828 177.418 176.600 -0.017 0.000 0.983 4 K CA 1.954 58.233 56.287 -0.013 0.000 1.003 4 K CB -0.299 32.193 32.500 -0.013 0.000 0.756 4 K HN 0.575 nan 8.250 nan 0.000 0.465 5 R N 1.170 121.657 120.500 -0.021 0.000 1.360 5 R HA -0.208 4.132 4.340 -0.000 0.000 0.404 5 R C 0.365 176.648 176.300 -0.028 0.000 1.330 5 R CA 0.705 56.787 56.100 -0.029 0.000 1.252 5 R CB -1.272 29.011 30.300 -0.029 0.000 3.563 5 R HN 1.107 nan 8.270 nan 0.000 0.484 6 G N 1.573 110.351 108.800 -0.036 0.000 3.898 6 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.196 6 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.196 6 G C 0.601 175.483 174.900 -0.029 0.000 1.322 6 G CA 0.306 45.389 45.100 -0.030 0.000 0.942 6 G HN 1.372 nan 8.290 nan 0.000 0.400 7 V N 2.270 122.170 119.914 -0.025 0.000 2.295 7 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 7 V C 2.715 178.790 176.094 -0.033 0.000 1.049 7 V CA 2.996 65.283 62.300 -0.022 0.000 1.024 7 V CB -0.589 31.224 31.823 -0.016 0.000 0.648 7 V HN 1.141 nan 8.190 nan 0.000 0.447 8 I N 1.189 121.734 120.570 -0.041 0.000 2.353 8 I HA 0.211 4.381 4.170 -0.000 0.000 0.248 8 I C 2.584 178.645 176.117 -0.093 0.000 1.119 8 I CA 1.890 63.158 61.300 -0.055 0.000 1.417 8 I CB -1.386 36.585 38.000 -0.048 0.000 1.078 8 I HN 0.248 nan 8.210 nan 0.000 0.421 9 A N 2.139 124.898 122.820 -0.103 0.000 1.892 9 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 9 A C 2.582 180.037 177.584 -0.216 0.000 1.188 9 A CA 2.689 54.623 52.037 -0.173 0.000 0.631 9 A CB -0.872 18.058 19.000 -0.116 0.000 0.822 9 A HN 0.715 nan 8.150 nan 0.000 0.447 10 R N -0.682 119.763 120.500 -0.092 0.000 2.161 10 R HA 0.311 4.651 4.340 -0.000 0.000 0.213 10 R C 2.072 178.351 176.300 -0.036 0.000 1.055 10 R CA 1.343 57.425 56.100 -0.030 0.000 0.996 10 R CB -0.603 29.706 30.300 0.015 0.000 0.901 10 R HN 0.278 nan 8.270 nan 0.000 0.456 11 A N 1.967 124.757 122.820 -0.049 0.000 1.903 11 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 11 A C 2.164 179.727 177.584 -0.033 0.000 1.191 11 A CA 1.907 53.926 52.037 -0.030 0.000 0.638 11 A CB -0.535 18.445 19.000 -0.033 0.000 0.823 11 A HN 0.493 nan 8.150 nan 0.000 0.451 12 R N -1.755 118.682 120.500 -0.106 0.000 2.073 12 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 12 R C 2.163 178.433 176.300 -0.049 0.000 1.120 12 R CA 1.451 57.491 56.100 -0.100 0.000 0.967 12 R CB -0.609 29.572 30.300 -0.198 0.000 0.862 12 R HN 0.771 nan 8.270 nan 0.000 0.436 13 H N 0.683 119.687 119.070 -0.111 0.000 2.290 13 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 13 H C 2.171 177.558 175.328 0.098 0.000 1.087 13 H CA 1.546 57.524 56.048 -0.116 0.000 1.291 13 H CB 0.082 29.670 29.762 -0.289 0.000 1.369 13 H HN 0.065 nan 8.280 nan 0.000 0.492 14 K N 1.061 121.561 120.400 0.165 0.000 2.074 14 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 14 K C 2.224 178.899 176.600 0.125 0.000 1.048 14 K CA 1.529 57.891 56.287 0.124 0.000 0.926 14 K CB -0.011 32.531 32.500 0.070 0.000 0.713 14 K HN 0.118 nan 8.250 nan 0.000 0.444 15 K N 0.505 120.974 120.400 0.115 0.000 2.044 15 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 15 K C 1.973 178.658 176.600 0.142 0.000 1.049 15 K CA 1.830 58.181 56.287 0.107 0.000 0.927 15 K CB -0.138 32.418 32.500 0.093 0.000 0.713 15 K HN 0.049 nan 8.250 nan 0.000 0.443 16 I N 1.277 121.991 120.570 0.240 0.000 2.133 16 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 16 I C 2.154 178.374 176.117 0.173 0.000 1.074 16 I CA 0.740 62.189 61.300 0.250 0.000 1.342 16 I CB -0.364 37.904 38.000 0.446 0.000 1.053 16 I HN 0.167 nan 8.210 nan 0.000 0.404 17 L N 0.577 121.928 121.223 0.214 0.000 2.137 17 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 17 L C 2.441 179.342 176.870 0.052 0.000 1.085 17 L CA 1.800 56.719 54.840 0.133 0.000 0.760 17 L CB -1.442 40.704 42.059 0.145 0.000 0.893 17 L HN 0.326 nan 8.230 nan 0.000 0.434 18 K N 0.410 120.842 120.400 0.053 0.000 2.057 18 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 18 K C 1.965 178.545 176.600 -0.034 0.000 1.049 18 K CA 1.368 57.661 56.287 0.011 0.000 0.931 18 K CB -0.088 32.428 32.500 0.026 0.000 0.714 18 K HN 0.436 nan 8.250 nan 0.000 0.440 19 Q N -0.841 118.946 119.800 -0.021 0.000 2.472 19 Q HA 0.094 4.434 4.340 -0.000 0.000 0.208 19 Q C 1.273 177.151 176.000 -0.203 0.000 0.958 19 Q CA 0.780 56.543 55.803 -0.065 0.000 0.932 19 Q CB 0.278 29.015 28.738 -0.001 0.000 1.007 19 Q HN 0.384 nan 8.270 nan 0.000 0.508 20 A N 0.931 123.634 122.820 -0.195 0.000 2.308 20 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 20 A C 0.301 177.523 177.584 -0.602 0.000 1.216 20 A CA -0.221 51.594 52.037 -0.369 0.000 0.864 20 A CB 0.160 19.191 19.000 0.052 0.000 0.902 20 A HN 0.035 nan 8.150 nan 0.000 0.499 21 K N 0.060 120.225 120.400 -0.391 0.000 2.453 21 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 21 K C 1.134 177.556 176.600 -0.298 0.000 1.045 21 K CA 0.885 57.023 56.287 -0.249 0.000 1.059 21 K CB 0.079 32.492 32.500 -0.145 0.000 0.901 21 K HN 0.583 nan 8.250 nan 0.000 0.475 22 G N 2.774 111.499 108.800 -0.126 0.000 2.238 22 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 22 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 22 G C -0.074 174.917 174.900 0.150 0.000 0.996 22 G CA -0.518 44.576 45.100 -0.010 0.000 0.632 22 G HN 0.635 nan 8.290 nan 0.000 0.503 23 Y N 0.047 120.380 120.300 0.054 0.000 2.480 23 Y HA 0.390 4.940 4.550 -0.000 0.000 0.338 23 Y C 0.993 176.955 175.900 0.103 0.000 1.220 23 Y CA -0.866 57.278 58.100 0.073 0.000 1.430 23 Y CB 0.408 38.895 38.460 0.045 0.000 1.311 23 Y HN 0.251 nan 8.280 nan 0.000 0.575 24 Y N 2.136 122.533 120.300 0.161 0.000 2.336 24 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 24 Y C 0.854 176.793 175.900 0.065 0.000 1.211 24 Y CA 0.323 58.474 58.100 0.084 0.000 1.346 24 Y CB 0.454 38.944 38.460 0.049 0.000 1.271 24 Y HN 0.893 nan 8.280 nan 0.000 0.538 25 G N 3.450 111.671 108.800 -0.964 0.000 2.629 25 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.313 25 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.313 25 G C 1.009 175.723 174.900 -0.310 0.000 1.217 25 G CA 1.048 45.645 45.100 -0.839 0.000 0.994 25 G HN 1.566 nan 8.290 nan 0.000 0.549 26 A N -0.294 122.397 122.820 -0.216 0.000 2.067 26 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 26 A C 2.321 179.888 177.584 -0.029 0.000 1.156 26 A CA 1.690 53.672 52.037 -0.091 0.000 0.683 26 A CB -0.307 18.654 19.000 -0.066 0.000 0.808 26 A HN 0.616 nan 8.150 nan 0.000 0.455 27 R N 0.363 120.859 120.500 -0.007 0.000 2.211 27 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 27 R C 1.892 178.282 176.300 0.150 0.000 1.144 27 R CA 1.634 57.782 56.100 0.080 0.000 0.992 27 R CB -0.235 30.133 30.300 0.114 0.000 0.869 27 R HN 0.693 nan 8.270 nan 0.000 0.462 28 S N -0.980 114.774 115.700 0.088 0.000 2.540 28 S HA 0.160 4.630 4.470 -0.000 0.000 0.222 28 S C 1.456 176.074 174.600 0.030 0.000 1.008 28 S CA -0.688 57.551 58.200 0.066 0.000 0.939 28 S CB 0.513 63.740 63.200 0.045 0.000 0.865 28 S HN 0.219 nan 8.310 nan 0.000 0.499 29 R N 0.428 120.937 120.500 0.014 0.000 2.194 29 R HA 0.361 4.701 4.340 -0.000 0.000 0.194 29 R C -0.353 175.960 176.300 0.022 0.000 0.985 29 R CA 0.277 56.382 56.100 0.008 0.000 1.104 29 R CB 0.046 30.335 30.300 -0.018 0.000 1.092 29 R HN 0.240 nan 8.270 nan 0.000 0.555 30 V N 2.799 122.723 119.914 0.016 0.000 2.364 30 V HA 0.014 4.134 4.120 -0.000 0.000 0.272 30 V C 0.699 176.822 176.094 0.050 0.000 1.036 30 V CA -0.467 61.848 62.300 0.025 0.000 0.880 30 V CB 0.781 32.606 31.823 0.004 0.000 0.991 30 V HN 0.197 nan 8.190 nan 0.000 0.460 31 Y N 5.432 125.703 120.300 -0.049 0.000 2.040 31 Y HA -0.306 4.244 4.550 -0.000 0.000 0.275 31 Y C 2.538 178.473 175.900 0.058 0.000 1.171 31 Y CA 2.548 60.638 58.100 -0.018 0.000 1.123 31 Y CB -0.080 38.240 38.460 -0.234 0.000 0.963 31 Y HN 0.589 nan 8.280 nan 0.000 0.493 32 R N -0.556 119.958 120.500 0.024 0.000 2.119 32 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 32 R C 2.056 178.316 176.300 -0.067 0.000 1.146 32 R CA 2.132 58.221 56.100 -0.018 0.000 0.962 32 R CB -0.523 29.809 30.300 0.052 0.000 0.863 32 R HN 0.385 nan 8.270 nan 0.000 0.442 33 V N 0.014 119.902 119.914 -0.043 0.000 2.346 33 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 33 V C 2.386 178.458 176.094 -0.036 0.000 1.037 33 V CA 1.615 63.899 62.300 -0.026 0.000 1.029 33 V CB -0.626 31.189 31.823 -0.013 0.000 0.663 33 V HN 0.453 nan 8.190 nan 0.000 0.454 34 A N -0.014 122.781 122.820 -0.042 0.000 1.892 34 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 34 A C 2.119 179.671 177.584 -0.054 0.000 1.188 34 A CA 2.381 54.417 52.037 -0.001 0.000 0.631 34 A CB -0.846 18.172 19.000 0.029 0.000 0.822 34 A HN 0.518 nan 8.150 nan 0.000 0.447 35 F N 0.456 120.181 119.950 -0.376 0.000 2.011 35 F HA -0.313 4.214 4.527 -0.000 0.000 0.296 35 F C 2.608 178.313 175.800 -0.158 0.000 1.144 35 F CA 2.590 60.381 58.000 -0.349 0.000 1.185 35 F CB -0.652 37.977 39.000 -0.617 0.000 0.961 35 F HN 0.329 nan 8.300 nan 0.000 0.485 36 Q N -0.005 119.808 119.800 0.022 0.000 2.224 36 Q HA -0.337 4.003 4.340 -0.000 0.000 0.213 36 Q C 2.322 178.231 176.000 -0.152 0.000 0.998 36 Q CA 1.934 57.707 55.803 -0.050 0.000 0.895 36 Q CB -0.630 28.114 28.738 0.010 0.000 0.926 36 Q HN 0.633 nan 8.270 nan 0.000 0.417 37 A N -0.052 122.694 122.820 -0.122 0.000 1.873 37 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 37 A C 2.308 179.815 177.584 -0.129 0.000 1.186 37 A CA 1.330 53.282 52.037 -0.140 0.000 0.616 37 A CB -0.673 18.285 19.000 -0.071 0.000 0.823 37 A HN 0.223 nan 8.150 nan 0.000 0.442 38 V N 0.688 120.565 119.914 -0.061 0.000 2.287 38 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 38 V C 2.454 178.456 176.094 -0.152 0.000 1.053 38 V CA 2.065 64.347 62.300 -0.029 0.000 1.027 38 V CB -0.700 31.055 31.823 -0.114 0.000 0.646 38 V HN 0.557 nan 8.190 nan 0.000 0.447 39 I N -0.215 120.163 120.570 -0.319 0.000 2.163 39 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 39 I C 2.565 178.562 176.117 -0.200 0.000 1.085 39 I CA 2.093 63.219 61.300 -0.290 0.000 1.347 39 I CB -0.544 37.249 38.000 -0.344 0.000 1.044 39 I HN 0.314 nan 8.210 nan 0.000 0.408 40 K N 0.997 121.269 120.400 -0.213 0.000 2.283 40 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 40 K C 2.143 178.635 176.600 -0.181 0.000 1.048 40 K CA 1.030 57.140 56.287 -0.294 0.000 0.948 40 K CB 0.036 32.323 32.500 -0.355 0.000 0.742 40 K HN 0.293 nan 8.250 nan 0.000 0.458 41 A N 0.886 123.682 122.820 -0.039 0.000 1.858 41 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 41 A C 2.331 179.971 177.584 0.093 0.000 1.190 41 A CA 1.870 53.969 52.037 0.105 0.000 0.617 41 A CB -1.465 17.627 19.000 0.153 0.000 0.827 41 A HN 0.490 nan 8.150 nan 0.000 0.443 42 G N -0.529 108.287 108.800 0.027 0.000 2.599 42 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 42 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 42 G C 1.584 176.506 174.900 0.036 0.000 1.193 42 G CA 1.282 46.397 45.100 0.026 0.000 0.778 42 G HN 0.668 nan 8.290 nan 0.000 0.589 43 Q N -0.572 119.193 119.800 -0.059 0.000 2.029 43 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 43 Q C 2.402 178.428 176.000 0.043 0.000 0.999 43 Q CA 1.899 57.649 55.803 -0.088 0.000 0.857 43 Q CB -0.489 28.095 28.738 -0.255 0.000 0.926 43 Q HN 0.719 nan 8.270 nan 0.000 0.415 44 Y N 0.461 120.779 120.300 0.030 0.000 2.128 44 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 44 Y C 2.668 178.605 175.900 0.062 0.000 1.154 44 Y CA 0.413 58.533 58.100 0.035 0.000 1.149 44 Y CB -0.277 38.186 38.460 0.005 0.000 0.976 44 Y HN 0.227 nan 8.280 nan 0.000 0.505 45 A N -0.133 122.834 122.820 0.245 0.000 1.873 45 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 45 A C 1.991 179.668 177.584 0.155 0.000 1.193 45 A CA 2.020 54.155 52.037 0.163 0.000 0.629 45 A CB -1.561 17.519 19.000 0.134 0.000 0.826 45 A HN 0.663 nan 8.150 nan 0.000 0.447 46 Y N 0.297 120.631 120.300 0.056 0.000 2.114 46 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 46 Y C 2.618 178.545 175.900 0.045 0.000 1.165 46 Y CA 2.499 60.623 58.100 0.040 0.000 1.148 46 Y CB -0.273 38.200 38.460 0.022 0.000 0.972 46 Y HN 0.334 nan 8.280 nan 0.000 0.504 47 R N 0.219 120.912 120.500 0.322 0.000 2.096 47 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 47 R C 1.260 177.606 176.300 0.077 0.000 1.139 47 R CA 2.265 58.493 56.100 0.214 0.000 0.952 47 R CB -0.396 30.036 30.300 0.220 0.000 0.854 47 R HN 0.384 nan 8.270 nan 0.000 0.436 48 D N -0.490 119.952 120.400 0.070 0.000 2.348 48 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 48 D C 1.718 178.016 176.300 -0.004 0.000 0.998 48 D CA 0.285 54.298 54.000 0.022 0.000 0.873 48 D CB -0.024 40.788 40.800 0.019 0.000 0.925 48 D HN 0.233 nan 8.370 nan 0.000 0.524 49 R N 0.384 120.866 120.500 -0.029 0.000 2.120 49 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 49 R C 1.959 178.218 176.300 -0.069 0.000 1.123 49 R CA 0.940 57.006 56.100 -0.058 0.000 0.975 49 R CB 0.187 30.415 30.300 -0.121 0.000 0.866 49 R HN 0.027 nan 8.270 nan 0.000 0.446 50 R N -0.053 120.391 120.500 -0.094 0.000 2.075 50 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 50 R C 2.277 178.561 176.300 -0.027 0.000 1.114 50 R CA 1.041 57.104 56.100 -0.062 0.000 0.972 50 R CB -0.128 30.137 30.300 -0.060 0.000 0.869 50 R HN 0.209 nan 8.270 nan 0.000 0.437 51 Q N -0.026 119.761 119.800 -0.023 0.000 2.135 51 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 51 Q C 2.132 178.105 176.000 -0.045 0.000 0.981 51 Q CA 1.254 57.038 55.803 -0.033 0.000 0.856 51 Q CB -0.052 28.666 28.738 -0.034 0.000 0.902 51 Q HN 0.234 nan 8.270 nan 0.000 0.425 52 R N 0.767 121.259 120.500 -0.014 0.000 2.083 52 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 52 R C 1.928 178.275 176.300 0.078 0.000 1.137 52 R CA 1.271 57.390 56.100 0.032 0.000 0.951 52 R CB 0.089 30.456 30.300 0.110 0.000 0.851 52 R HN 0.083 nan 8.270 nan 0.000 0.434 53 K N 0.490 120.925 120.400 0.058 0.000 2.160 53 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 53 K C 2.099 178.692 176.600 -0.011 0.000 1.047 53 K CA 1.529 57.849 56.287 0.054 0.000 0.930 53 K CB -0.235 32.290 32.500 0.041 0.000 0.720 53 K HN 0.385 nan 8.250 nan 0.000 0.450 54 R N 1.075 121.547 120.500 -0.048 0.000 2.052 54 R HA -0.018 4.321 4.340 -0.000 0.000 0.226 54 R C 2.554 178.748 176.300 -0.176 0.000 1.145 54 R CA 0.843 56.891 56.100 -0.086 0.000 0.952 54 R CB -0.409 29.850 30.300 -0.070 0.000 0.847 54 R HN 0.270 nan 8.270 nan 0.000 0.431 55 Q N 0.327 119.991 119.800 -0.228 0.000 2.112 55 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 55 Q C 2.026 177.707 176.000 -0.532 0.000 0.987 55 Q CA 1.673 57.261 55.803 -0.358 0.000 0.858 55 Q CB -0.271 28.217 28.738 -0.417 0.000 0.905 55 Q HN 0.304 nan 8.270 nan 0.000 0.420 56 F N 0.739 120.401 119.950 -0.481 0.000 2.075 56 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 56 F C 2.789 177.744 175.800 -1.408 0.000 1.113 56 F CA 1.502 58.937 58.000 -0.942 0.000 1.218 56 F CB -0.250 38.202 39.000 -0.913 0.000 0.984 56 F HN 0.029 nan 8.300 nan 0.000 0.472 57 R N 1.145 121.164 120.500 -0.801 0.000 2.115 57 R HA -0.317 4.023 4.340 -0.000 0.000 0.239 57 R C 2.224 178.419 176.300 -0.174 0.000 1.133 57 R CA 2.532 58.437 56.100 -0.326 0.000 0.935 57 R CB -0.736 29.555 30.300 -0.015 0.000 0.853 57 R HN 0.524 nan 8.270 nan 0.000 0.433 58 Q N 0.245 119.926 119.800 -0.198 0.000 2.291 58 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 58 Q C 2.117 178.026 176.000 -0.152 0.000 0.970 58 Q CA 1.184 56.902 55.803 -0.142 0.000 0.876 58 Q CB -0.249 28.406 28.738 -0.139 0.000 0.935 58 Q HN 0.431 nan 8.270 nan 0.000 0.455 59 L N 0.200 121.273 121.223 -0.249 0.000 1.988 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 59 L C 1.997 178.869 176.870 0.003 0.000 1.071 59 L CA 1.832 56.561 54.840 -0.184 0.000 0.744 59 L CB -0.959 40.930 42.059 -0.284 0.000 0.893 59 L HN 0.473 nan 8.230 nan 0.000 0.433 60 W N 0.642 121.984 121.300 0.070 0.000 2.304 60 W HA -0.270 4.390 4.660 0.000 0.000 0.315 60 W C 2.675 179.236 176.519 0.070 0.000 1.233 60 W CA 0.804 58.198 57.345 0.081 0.000 1.261 60 W CB -1.386 28.146 29.460 0.119 0.000 1.150 60 W HN 0.209 nan 8.180 nan 0.000 0.494 61 I N 0.370 121.093 120.570 0.255 0.000 2.163 61 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 61 I C 2.619 178.739 176.117 0.004 0.000 1.085 61 I CA 1.782 63.142 61.300 0.099 0.000 1.347 61 I CB -0.979 36.943 38.000 -0.131 0.000 1.044 61 I HN -0.125 nan 8.210 nan 0.000 0.408 62 A N 1.681 124.485 122.820 -0.027 0.000 1.908 62 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 62 A C 2.211 179.791 177.584 -0.007 0.000 1.181 62 A CA 2.409 54.419 52.037 -0.045 0.000 0.627 62 A CB -0.562 18.403 19.000 -0.057 0.000 0.818 62 A HN 0.520 nan 8.150 nan 0.000 0.445 63 R N 0.087 120.603 120.500 0.025 0.000 2.090 63 R HA 0.156 4.496 4.340 -0.000 0.000 0.228 63 R C 1.626 177.907 176.300 -0.031 0.000 1.110 63 R CA 1.632 57.724 56.100 -0.013 0.000 0.973 63 R CB -1.166 29.130 30.300 -0.007 0.000 0.869 63 R HN 0.452 nan 8.270 nan 0.000 0.440 64 I N 1.346 121.972 120.570 0.093 0.000 2.226 64 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 64 I C 2.189 178.395 176.117 0.149 0.000 1.100 64 I CA 1.816 63.211 61.300 0.157 0.000 1.374 64 I CB -0.468 37.803 38.000 0.451 0.000 1.057 64 I HN 0.392 nan 8.210 nan 0.000 0.413 65 N N 0.453 119.270 118.700 0.195 0.000 2.025 65 N HA -0.222 4.518 4.740 -0.000 0.000 0.194 65 N C 1.997 177.530 175.510 0.039 0.000 1.044 65 N CA 1.431 54.579 53.050 0.164 0.000 0.851 65 N CB -0.111 38.429 38.487 0.089 0.000 1.036 65 N HN 0.333 nan 8.380 nan 0.000 0.422 66 A N 0.742 123.551 122.820 -0.018 0.000 1.903 66 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 66 A C 2.278 179.799 177.584 -0.104 0.000 1.191 66 A CA 2.195 54.197 52.037 -0.059 0.000 0.638 66 A CB -1.278 17.675 19.000 -0.079 0.000 0.823 66 A HN 0.507 nan 8.150 nan 0.000 0.451 67 A N -0.372 122.324 122.820 -0.207 0.000 1.835 67 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 67 A C 2.604 180.130 177.584 -0.097 0.000 1.199 67 A CA 2.544 54.355 52.037 -0.377 0.000 0.615 67 A CB -1.367 16.969 19.000 -1.106 0.000 0.838 67 A HN 1.257 nan 8.150 nan 0.000 0.444 68 A N -0.121 122.699 122.820 0.001 0.000 1.873 68 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 68 A C 2.195 179.780 177.584 0.002 0.000 1.193 68 A CA 2.687 54.709 52.037 -0.025 0.000 0.629 68 A CB -0.583 18.302 19.000 -0.190 0.000 0.826 68 A HN 0.526 nan 8.150 nan 0.000 0.447 69 R N -0.561 119.946 120.500 0.012 0.000 2.127 69 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 69 R C 2.123 178.428 176.300 0.010 0.000 1.134 69 R CA 2.107 58.219 56.100 0.020 0.000 0.975 69 R CB -0.568 29.746 30.300 0.023 0.000 0.865 69 R HN 0.540 nan 8.270 nan 0.000 0.447 70 Q N 0.201 120.000 119.800 -0.002 0.000 2.172 70 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 70 Q C 0.409 176.419 176.000 0.017 0.000 0.964 70 Q CA 1.396 57.197 55.803 -0.003 0.000 0.855 70 Q CB 0.136 28.858 28.738 -0.026 0.000 0.918 70 Q HN 0.406 nan 8.270 nan 0.000 0.444 71 N N -0.488 118.233 118.700 0.035 0.000 2.378 71 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 71 N C -0.081 175.445 175.510 0.026 0.000 1.137 71 N CA 0.699 53.772 53.050 0.038 0.000 0.862 71 N CB 0.737 39.258 38.487 0.057 0.000 1.116 71 N HN 0.360 nan 8.380 nan 0.000 0.499 72 G N 1.317 110.131 108.800 0.024 0.000 2.198 72 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 72 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 72 G C -0.122 174.799 174.900 0.035 0.000 1.025 72 G CA 0.243 45.359 45.100 0.026 0.000 0.769 72 G HN 0.432 nan 8.290 nan 0.000 0.507 73 I N 0.544 121.138 120.570 0.040 0.000 2.722 73 I HA 0.651 4.821 4.170 -0.000 0.000 0.295 73 I C 0.511 176.674 176.117 0.077 0.000 1.161 73 I CA -0.124 61.214 61.300 0.064 0.000 1.032 73 I CB 1.966 40.021 38.000 0.092 0.000 1.244 73 I HN 0.452 nan 8.210 nan 0.000 0.421 74 S N 5.382 121.141 115.700 0.100 0.000 2.593 74 S HA 0.089 4.559 4.470 -0.000 0.000 0.269 74 S C 1.076 175.797 174.600 0.201 0.000 1.334 74 S CA 0.134 58.414 58.200 0.133 0.000 1.015 74 S CB 0.461 63.734 63.200 0.121 0.000 0.912 74 S HN 0.749 nan 8.310 nan 0.000 0.541 75 Y N 2.680 123.050 120.300 0.116 0.000 2.165 75 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 75 Y C 2.303 178.326 175.900 0.205 0.000 1.155 75 Y CA 2.260 60.468 58.100 0.180 0.000 1.164 75 Y CB -0.831 37.710 38.460 0.135 0.000 0.978 75 Y HN 0.751 nan 8.280 nan 0.000 0.513 76 S N 0.738 116.615 115.700 0.295 0.000 2.363 76 S HA -0.232 4.238 4.470 -0.000 0.000 0.218 76 S C 1.878 176.505 174.600 0.044 0.000 1.035 76 S CA 1.688 59.988 58.200 0.168 0.000 1.043 76 S CB -0.446 62.857 63.200 0.171 0.000 0.986 76 S HN 0.421 nan 8.310 nan 0.000 0.423 77 K N 0.258 120.705 120.400 0.077 0.000 2.059 77 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 77 K C 1.913 178.532 176.600 0.031 0.000 1.050 77 K CA 1.795 58.111 56.287 0.049 0.000 0.927 77 K CB -0.495 32.044 32.500 0.066 0.000 0.714 77 K HN 0.335 nan 8.250 nan 0.000 0.447 78 F N 1.981 121.874 119.950 -0.094 0.000 2.043 78 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 78 F C 2.126 177.810 175.800 -0.192 0.000 1.118 78 F CA 1.464 59.382 58.000 -0.136 0.000 1.202 78 F CB -0.140 38.785 39.000 -0.123 0.000 0.965 78 F HN -0.060 nan 8.300 nan 0.000 0.482 79 I N 0.823 121.174 120.570 -0.365 0.000 2.087 79 I HA -0.432 3.738 4.170 -0.000 0.000 0.240 79 I C 2.392 178.318 176.117 -0.319 0.000 1.054 79 I CA 2.217 63.249 61.300 -0.447 0.000 1.311 79 I CB -1.654 36.104 38.000 -0.403 0.000 1.024 79 I HN 0.444 nan 8.210 nan 0.000 0.402 80 N N 0.914 119.499 118.700 -0.193 0.000 2.091 80 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 80 N C 1.928 177.346 175.510 -0.154 0.000 1.021 80 N CA 1.832 54.805 53.050 -0.128 0.000 0.862 80 N CB -0.144 38.303 38.487 -0.066 0.000 1.018 80 N HN 0.427 nan 8.380 nan 0.000 0.429 81 G N 2.099 110.788 108.800 -0.185 0.000 2.587 81 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 81 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 81 G C 1.676 176.431 174.900 -0.240 0.000 1.240 81 G CA 0.955 45.943 45.100 -0.187 0.000 0.794 81 G HN 0.287 nan 8.290 nan 0.000 0.580 82 L N 0.568 121.552 121.223 -0.398 0.000 2.089 82 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 82 L C 2.838 179.573 176.870 -0.224 0.000 1.079 82 L CA 2.040 56.661 54.840 -0.365 0.000 0.758 82 L CB -0.484 41.254 42.059 -0.535 0.000 0.891 82 L HN 0.350 nan 8.230 nan 0.000 0.433 83 K N 0.932 121.215 120.400 -0.196 0.000 1.984 83 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 83 K C 2.139 178.681 176.600 -0.098 0.000 1.046 83 K CA 1.440 57.652 56.287 -0.125 0.000 0.934 83 K CB 0.023 32.463 32.500 -0.100 0.000 0.717 83 K HN 0.188 nan 8.250 nan 0.000 0.438 84 K N 0.536 120.879 120.400 -0.095 0.000 2.148 84 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 84 K C 0.605 177.160 176.600 -0.075 0.000 1.050 84 K CA 0.567 56.811 56.287 -0.071 0.000 0.942 84 K CB -0.164 32.299 32.500 -0.061 0.000 0.724 84 K HN 0.217 nan 8.250 nan 0.000 0.446 85 A N 2.221 124.981 122.820 -0.099 0.000 2.561 85 A HA 0.006 4.326 4.320 -0.000 0.000 0.251 85 A C 0.018 177.556 177.584 -0.077 0.000 1.062 85 A CA 0.146 52.126 52.037 -0.095 0.000 0.761 85 A CB -0.219 18.703 19.000 -0.129 0.000 0.986 85 A HN 0.273 nan 8.150 nan 0.000 0.510 86 S N 2.552 118.217 115.700 -0.059 0.000 4.531 86 S HA -0.032 4.438 4.470 -0.000 0.000 0.544 86 S C 1.695 176.264 174.600 -0.051 0.000 0.972 86 S CA 0.301 58.473 58.200 -0.048 0.000 1.138 86 S CB -1.185 61.991 63.200 -0.040 0.000 1.052 86 S HN 1.415 nan 8.310 nan 0.000 0.472 87 V N 1.827 121.713 119.914 -0.047 0.000 1.024 87 V HA -0.391 3.729 4.120 -0.000 0.000 0.103 87 V C 1.135 177.191 176.094 -0.063 0.000 0.911 87 V CA 2.148 64.419 62.300 -0.048 0.000 2.939 87 V CB -1.291 30.509 31.823 -0.037 0.000 0.485 87 V HN 1.151 nan 8.190 nan 0.000 0.269 88 E N 0.707 120.872 120.200 -0.060 0.000 3.726 88 E HA -0.187 4.163 4.350 -0.000 0.000 0.165 88 E C -0.793 175.759 176.600 -0.081 0.000 1.525 88 E CA 0.953 57.309 56.400 -0.074 0.000 0.867 88 E CB -1.087 28.556 29.700 -0.095 0.000 1.077 88 E HN 1.010 nan 8.360 nan 0.000 0.378 89 I N 0.162 120.696 120.570 -0.061 0.000 2.509 89 I HA 0.811 4.981 4.170 -0.000 0.000 0.293 89 I C -0.287 175.803 176.117 -0.046 0.000 1.020 89 I CA -0.704 60.564 61.300 -0.053 0.000 1.088 89 I CB 2.320 40.298 38.000 -0.038 0.000 1.267 89 I HN 0.154 nan 8.210 nan 0.000 0.430 90 D N 4.977 125.351 120.400 -0.043 0.000 2.192 90 D HA 0.148 4.788 4.640 -0.000 0.000 0.200 90 D C -0.467 175.815 176.300 -0.031 0.000 1.281 90 D CA -0.461 53.516 54.000 -0.038 0.000 0.895 90 D CB 1.635 42.411 40.800 -0.041 0.000 1.643 90 D HN 0.704 nan 8.370 nan 0.000 0.510 91 R N 1.544 122.017 120.500 -0.045 0.000 2.715 91 R HA -0.099 4.241 4.340 -0.000 0.000 0.266 91 R C 1.639 177.902 176.300 -0.061 0.000 0.981 91 R CA 0.910 56.971 56.100 -0.066 0.000 1.105 91 R CB 0.757 30.974 30.300 -0.140 0.000 0.953 91 R HN 0.345 nan 8.270 nan 0.000 0.432 92 K N 1.480 121.855 120.400 -0.041 0.000 2.137 92 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 92 K C 1.946 178.381 176.600 -0.275 0.000 1.052 92 K CA 0.879 57.195 56.287 0.049 0.000 0.961 92 K CB -0.069 32.614 32.500 0.306 0.000 0.741 92 K HN 0.562 nan 8.250 nan 0.000 0.452 93 I N 1.176 121.164 120.570 -0.969 0.000 2.335 93 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 93 I C 1.611 177.287 176.117 -0.735 0.000 1.129 93 I CA 1.078 61.264 61.300 -1.856 0.000 1.402 93 I CB 0.134 36.968 38.000 -1.945 0.000 1.069 93 I HN 0.183 nan 8.210 nan 0.000 0.424 94 L N 1.182 122.161 121.223 -0.406 0.000 2.240 94 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 94 L C 2.017 178.847 176.870 -0.066 0.000 1.106 94 L CA 1.275 56.002 54.840 -0.189 0.000 0.793 94 L CB -1.147 40.838 42.059 -0.123 0.000 0.927 94 L HN 0.270 nan 8.230 nan 0.000 0.446 95 A N 0.494 123.303 122.820 -0.019 0.000 2.810 95 A HA -0.023 4.297 4.320 -0.000 0.000 0.247 95 A C 1.184 178.830 177.584 0.103 0.000 1.576 95 A CA 0.275 52.398 52.037 0.142 0.000 1.294 95 A CB -0.938 18.229 19.000 0.280 0.000 0.976 95 A HN 0.529 nan 8.150 nan 0.000 0.631 96 D N -0.078 120.337 120.400 0.024 0.000 2.349 96 D HA -0.098 4.542 4.640 -0.000 0.000 0.214 96 D C 1.253 177.586 176.300 0.055 0.000 1.063 96 D CA 0.445 54.445 54.000 0.000 0.000 0.847 96 D CB -0.308 40.494 40.800 0.003 0.000 0.933 96 D HN 0.566 nan 8.370 nan 0.000 0.513 97 I N -0.091 120.555 120.570 0.127 0.000 2.423 97 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 97 I C 2.233 178.427 176.117 0.128 0.000 1.151 97 I CA 1.452 62.856 61.300 0.174 0.000 1.421 97 I CB -0.598 37.519 38.000 0.195 0.000 1.079 97 I HN -0.009 nan 8.210 nan 0.000 0.431 98 A N 0.885 123.726 122.820 0.036 0.000 1.896 98 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 98 A C 2.413 179.795 177.584 -0.337 0.000 1.206 98 A CA 2.982 54.754 52.037 -0.441 0.000 0.647 98 A CB -1.479 17.159 19.000 -0.603 0.000 0.828 98 A HN 0.416 nan 8.150 nan 0.000 0.455 99 V N -2.336 117.415 119.914 -0.272 0.000 2.407 99 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 99 V C 2.075 178.009 176.094 -0.267 0.000 1.041 99 V CA 1.683 63.772 62.300 -0.352 0.000 1.040 99 V CB -0.594 30.880 31.823 -0.582 0.000 0.671 99 V HN 0.607 nan 8.190 nan 0.000 0.455 100 F N -0.936 119.003 119.950 -0.018 0.000 2.749 100 F HA 0.251 4.778 4.527 -0.000 0.000 0.300 100 F C 0.727 176.533 175.800 0.011 0.000 1.103 100 F CA 0.173 58.172 58.000 -0.001 0.000 1.342 100 F CB 0.816 39.818 39.000 0.004 0.000 1.098 100 F HN 0.141 nan 8.300 nan 0.000 0.586 101 D N 0.167 120.676 120.400 0.182 0.000 2.668 101 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 101 D C 0.498 176.876 176.300 0.130 0.000 1.268 101 D CA -0.033 54.051 54.000 0.140 0.000 0.842 101 D CB 0.380 41.261 40.800 0.134 0.000 1.399 101 D HN 0.017 nan 8.370 nan 0.000 0.530 102 K N -0.007 120.449 120.400 0.093 0.000 2.209 102 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 102 K C 1.686 178.368 176.600 0.135 0.000 1.048 102 K CA 1.113 57.456 56.287 0.093 0.000 0.940 102 K CB 0.441 32.964 32.500 0.038 0.000 0.729 102 K HN 0.220 nan 8.250 nan 0.000 0.451 103 V N 0.715 120.691 119.914 0.104 0.000 2.446 103 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 103 V C 2.410 178.557 176.094 0.089 0.000 1.039 103 V CA 1.600 63.951 62.300 0.085 0.000 1.045 103 V CB -0.736 31.123 31.823 0.059 0.000 0.681 103 V HN 0.233 nan 8.190 nan 0.000 0.459 104 A N -0.197 122.682 122.820 0.099 0.000 2.019 104 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 104 A C 2.089 179.743 177.584 0.117 0.000 1.164 104 A CA 1.739 53.830 52.037 0.090 0.000 0.644 104 A CB -0.669 18.384 19.000 0.090 0.000 0.805 104 A HN 0.528 nan 8.150 nan 0.000 0.449 105 F N 1.340 121.309 119.950 0.032 0.000 2.084 105 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 105 F C 2.488 178.304 175.800 0.027 0.000 1.111 105 F CA 2.248 60.266 58.000 0.030 0.000 1.224 105 F CB -0.523 38.473 39.000 -0.007 0.000 0.991 105 F HN 0.219 nan 8.300 nan 0.000 0.471 106 T N 0.725 115.366 114.554 0.146 0.000 2.778 106 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 106 T C 2.147 176.831 174.700 -0.026 0.000 1.050 106 T CA 1.215 63.341 62.100 0.044 0.000 1.137 106 T CB -0.894 68.020 68.868 0.077 0.000 0.860 106 T HN 0.398 nan 8.240 nan 0.000 0.468 107 A N 1.017 123.831 122.820 -0.011 0.000 1.940 107 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 107 A C 2.254 179.808 177.584 -0.049 0.000 1.176 107 A CA 1.268 53.293 52.037 -0.019 0.000 0.631 107 A CB -0.712 18.288 19.000 -0.000 0.000 0.814 107 A HN 0.479 nan 8.150 nan 0.000 0.446 108 L N -0.943 120.218 121.223 -0.103 0.000 2.095 108 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 108 L C 2.435 179.306 176.870 0.001 0.000 1.080 108 L CA 0.661 55.448 54.840 -0.089 0.000 0.759 108 L CB -0.319 41.669 42.059 -0.119 0.000 0.914 108 L HN 0.200 nan 8.230 nan 0.000 0.439 109 V N -0.515 119.380 119.914 -0.030 0.000 2.490 109 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 109 V C 2.543 178.673 176.094 0.060 0.000 1.061 109 V CA 1.440 63.808 62.300 0.113 0.000 1.064 109 V CB -0.486 31.267 31.823 -0.117 0.000 0.670 109 V HN 0.406 nan 8.190 nan 0.000 0.461 110 E N 0.373 120.575 120.200 0.004 0.000 2.017 110 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 110 E C 2.204 178.796 176.600 -0.013 0.000 0.997 110 E CA 1.396 57.796 56.400 -0.000 0.000 0.804 110 E CB -0.364 29.332 29.700 -0.006 0.000 0.757 110 E HN 0.440 nan 8.360 nan 0.000 0.448 111 K N 0.863 121.244 120.400 -0.031 0.000 2.077 111 K HA -0.188 4.132 4.320 -0.000 0.000 0.213 111 K C 1.905 178.462 176.600 -0.071 0.000 1.051 111 K CA 1.770 58.025 56.287 -0.053 0.000 0.929 111 K CB -0.563 31.894 32.500 -0.072 0.000 0.715 111 K HN 0.136 nan 8.250 nan 0.000 0.451 112 A N 0.532 123.299 122.820 -0.087 0.000 1.855 112 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 112 A C 1.973 179.529 177.584 -0.047 0.000 1.191 112 A CA 1.901 53.863 52.037 -0.125 0.000 0.613 112 A CB -0.531 18.346 19.000 -0.205 0.000 0.829 112 A HN 0.341 nan 8.150 nan 0.000 0.442 113 K N -0.537 119.867 120.400 0.007 0.000 2.173 113 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 113 K C 2.075 178.671 176.600 -0.006 0.000 1.046 113 K CA 1.277 57.572 56.287 0.015 0.000 0.929 113 K CB -0.252 32.264 32.500 0.025 0.000 0.720 113 K HN 0.509 nan 8.250 nan 0.000 0.453 114 A N 0.624 123.433 122.820 -0.018 0.000 1.901 114 A HA 0.146 4.466 4.320 -0.000 0.000 0.210 114 A C 2.119 179.687 177.584 -0.026 0.000 1.208 114 A CA 0.922 52.947 52.037 -0.019 0.000 0.644 114 A CB -0.253 18.735 19.000 -0.020 0.000 0.863 114 A HN 0.257 nan 8.150 nan 0.000 0.454 115 A N -1.286 121.510 122.820 -0.040 0.000 2.248 115 A HA 0.228 4.548 4.320 -0.000 0.000 0.210 115 A C 1.679 179.239 177.584 -0.040 0.000 1.174 115 A CA 1.141 53.152 52.037 -0.044 0.000 0.750 115 A CB -0.317 18.646 19.000 -0.062 0.000 0.780 115 A HN 0.418 nan 8.150 nan 0.000 0.478 116 L N -2.056 119.147 121.223 -0.033 0.000 2.642 116 L HA 0.455 4.795 4.340 -0.000 0.000 0.233 116 L C 1.581 178.442 176.870 -0.014 0.000 1.077 116 L CA 0.858 55.683 54.840 -0.026 0.000 0.879 116 L CB -0.361 41.684 42.059 -0.024 0.000 1.151 116 L HN 0.299 nan 8.230 nan 0.000 0.495 117 A N 0.000 122.813 122.820 -0.011 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 117 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486