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 3df2_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 -0.006 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 -0.005 0.000 0.831 2 R N -0.052 120.444 120.500 -0.007 0.000 2.697 2 R HA 0.745 5.085 4.340 -0.000 0.000 0.262 2 R C -0.432 175.862 176.300 -0.010 0.000 1.255 2 R CA -0.031 56.064 56.100 -0.009 0.000 1.136 2 R CB 0.675 30.970 30.300 -0.009 0.000 1.169 2 R HN 0.418 nan 8.270 nan 0.000 0.594 3 V N 0.526 120.433 119.914 -0.012 0.000 2.971 3 V HA 0.150 4.270 4.120 -0.000 0.000 0.309 3 V C 0.535 176.618 176.094 -0.018 0.000 1.130 3 V CA -0.811 61.481 62.300 -0.014 0.000 0.964 3 V CB 2.100 33.914 31.823 -0.014 0.000 1.029 3 V HN 0.807 nan 8.190 nan 0.000 0.427 4 K N 1.126 121.514 120.400 -0.019 0.000 1.988 4 K HA -0.115 4.205 4.320 -0.000 0.000 0.221 4 K C 1.026 177.608 176.600 -0.030 0.000 1.053 4 K CA 1.986 58.259 56.287 -0.023 0.000 0.959 4 K CB -0.139 32.347 32.500 -0.024 0.000 0.728 4 K HN 0.542 nan 8.250 nan 0.000 0.447 5 R N -1.206 119.274 120.500 -0.034 0.000 3.953 5 R HA -0.181 4.159 4.340 -0.000 0.000 0.340 5 R C 0.729 176.994 176.300 -0.057 0.000 1.195 5 R CA 0.490 56.564 56.100 -0.044 0.000 0.929 5 R CB -1.843 28.435 30.300 -0.037 0.000 1.402 5 R HN 0.572 nan 8.270 nan 0.000 0.540 6 G N -0.254 108.514 108.800 -0.053 0.000 3.226 6 G HA2 0.185 4.145 3.960 -0.000 0.000 0.190 6 G HA3 0.185 4.145 3.960 -0.000 0.000 0.190 6 G C 1.259 176.114 174.900 -0.076 0.000 1.988 6 G CA 0.499 45.563 45.100 -0.060 0.000 0.859 6 G HN 0.197 nan 8.290 nan 0.000 0.631 7 V N 0.279 120.157 119.914 -0.060 0.000 2.311 7 V HA -0.325 3.795 4.120 -0.000 0.000 0.256 7 V C 2.765 178.815 176.094 -0.075 0.000 1.077 7 V CA 2.530 64.793 62.300 -0.062 0.000 1.067 7 V CB -1.125 30.673 31.823 -0.041 0.000 0.659 7 V HN 0.386 nan 8.190 nan 0.000 0.451 8 I N 1.941 122.471 120.570 -0.066 0.000 2.161 8 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 8 I C 2.808 178.867 176.117 -0.097 0.000 1.048 8 I CA 2.886 64.147 61.300 -0.065 0.000 1.314 8 I CB -1.225 36.742 38.000 -0.055 0.000 1.014 8 I HN 0.468 nan 8.210 nan 0.000 0.418 9 A N -0.191 122.538 122.820 -0.152 0.000 1.861 9 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 9 A C 2.329 179.710 177.584 -0.339 0.000 1.199 9 A CA 1.159 53.032 52.037 -0.273 0.000 0.613 9 A CB -0.502 18.286 19.000 -0.353 0.000 0.846 9 A HN 0.304 nan 8.150 nan 0.000 0.446 10 R N 0.599 120.944 120.500 -0.259 0.000 2.316 10 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 10 R C 1.547 177.790 176.300 -0.095 0.000 1.137 10 R CA 1.736 57.729 56.100 -0.178 0.000 1.012 10 R CB -0.695 29.540 30.300 -0.107 0.000 0.859 10 R HN 0.414 nan 8.270 nan 0.000 0.474 11 A N -0.757 122.010 122.820 -0.089 0.000 2.063 11 A HA 0.145 4.465 4.320 -0.000 0.000 0.211 11 A C 2.101 179.668 177.584 -0.028 0.000 1.177 11 A CA 0.476 52.487 52.037 -0.043 0.000 0.759 11 A CB -0.248 18.730 19.000 -0.036 0.000 0.857 11 A HN 0.323 nan 8.150 nan 0.000 0.468 12 R N -0.866 119.603 120.500 -0.052 0.000 2.073 12 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 12 R C 1.920 178.247 176.300 0.045 0.000 1.120 12 R CA 1.442 57.538 56.100 -0.006 0.000 0.967 12 R CB -0.412 29.875 30.300 -0.023 0.000 0.862 12 R HN 0.756 nan 8.270 nan 0.000 0.436 13 H N 0.045 119.001 119.070 -0.190 0.000 2.256 13 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 13 H C 2.071 177.339 175.328 -0.100 0.000 1.071 13 H CA 1.468 57.334 56.048 -0.305 0.000 1.280 13 H CB 0.108 29.628 29.762 -0.405 0.000 1.370 13 H HN 0.119 nan 8.280 nan 0.000 0.490 14 K N 0.789 121.233 120.400 0.072 0.000 2.077 14 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 14 K C 2.295 178.916 176.600 0.035 0.000 1.051 14 K CA 1.235 57.547 56.287 0.040 0.000 0.929 14 K CB -0.081 32.431 32.500 0.019 0.000 0.715 14 K HN 0.108 nan 8.250 nan 0.000 0.451 15 K N 1.232 121.653 120.400 0.036 0.000 2.000 15 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 15 K C 2.066 178.687 176.600 0.035 0.000 1.053 15 K CA 1.866 58.171 56.287 0.031 0.000 0.946 15 K CB -0.435 32.087 32.500 0.036 0.000 0.723 15 K HN 0.039 nan 8.250 nan 0.000 0.446 16 I N 1.022 121.639 120.570 0.078 0.000 2.113 16 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 16 I C 1.846 177.999 176.117 0.060 0.000 1.070 16 I CA 0.581 61.932 61.300 0.085 0.000 1.332 16 I CB -0.451 37.704 38.000 0.258 0.000 1.044 16 I HN 0.104 nan 8.210 nan 0.000 0.402 17 L N 1.177 122.460 121.223 0.101 0.000 3.163 17 L HA -0.060 4.280 4.340 -0.000 0.000 0.261 17 L C 1.321 178.190 176.870 -0.002 0.000 1.313 17 L CA 1.187 56.061 54.840 0.056 0.000 1.111 17 L CB -1.123 40.983 42.059 0.078 0.000 1.511 17 L HN 0.165 nan 8.230 nan 0.000 0.419 18 K N -0.912 119.469 120.400 -0.032 0.000 2.763 18 K HA 0.082 4.402 4.320 -0.000 0.000 0.207 18 K C 1.280 177.823 176.600 -0.095 0.000 1.532 18 K CA 0.629 56.887 56.287 -0.048 0.000 1.059 18 K CB 0.160 32.647 32.500 -0.022 0.000 1.854 18 K HN 0.531 nan 8.250 nan 0.000 0.497 19 Q N 0.396 120.141 119.800 -0.092 0.000 2.541 19 Q HA 0.059 4.399 4.340 -0.000 0.000 0.215 19 Q C 1.283 177.113 176.000 -0.284 0.000 0.977 19 Q CA 1.036 56.768 55.803 -0.118 0.000 0.934 19 Q CB -0.049 28.653 28.738 -0.060 0.000 0.988 19 Q HN 0.216 nan 8.270 nan 0.000 0.521 20 A N 1.301 123.918 122.820 -0.337 0.000 1.984 20 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 20 A C 0.839 177.978 177.584 -0.742 0.000 1.173 20 A CA 0.003 51.660 52.037 -0.634 0.000 0.673 20 A CB 0.120 18.952 19.000 -0.281 0.000 0.830 20 A HN 0.022 nan 8.150 nan 0.000 0.453 21 K N -0.054 120.133 120.400 -0.356 0.000 2.530 21 K HA 0.181 4.501 4.320 -0.000 0.000 0.280 21 K C 1.121 177.599 176.600 -0.202 0.000 1.004 21 K CA 1.192 57.355 56.287 -0.208 0.000 1.071 21 K CB 0.093 32.530 32.500 -0.104 0.000 0.876 21 K HN 0.767 nan 8.250 nan 0.000 0.487 22 G N 2.429 111.201 108.800 -0.047 0.000 2.339 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 22 G C 0.240 175.315 174.900 0.292 0.000 1.015 22 G CA -0.358 44.804 45.100 0.103 0.000 0.635 22 G HN 0.566 nan 8.290 nan 0.000 0.499 23 Y N -0.386 119.951 120.300 0.062 0.000 2.220 23 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 23 Y C 0.818 176.800 175.900 0.137 0.000 1.311 23 Y CA -0.664 57.487 58.100 0.085 0.000 1.593 23 Y CB 0.371 38.864 38.460 0.055 0.000 1.419 23 Y HN 0.235 nan 8.280 nan 0.000 0.614 24 Y N -0.149 120.265 120.300 0.189 0.000 2.534 24 Y HA 0.558 5.108 4.550 -0.000 0.000 0.329 24 Y C 0.358 176.311 175.900 0.087 0.000 1.154 24 Y CA -0.363 57.798 58.100 0.102 0.000 1.192 24 Y CB 1.128 39.625 38.460 0.062 0.000 1.275 24 Y HN 0.824 nan 8.280 nan 0.000 0.491 25 G N 1.415 109.532 108.800 -1.138 0.000 2.698 25 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.233 25 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.233 25 G C 0.631 175.344 174.900 -0.311 0.000 1.352 25 G CA 0.094 44.683 45.100 -0.851 0.000 0.879 25 G HN 1.571 nan 8.290 nan 0.000 0.567 26 A N -0.608 122.086 122.820 -0.210 0.000 2.070 26 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 26 A C 2.262 179.810 177.584 -0.059 0.000 1.159 26 A CA 2.092 54.067 52.037 -0.103 0.000 0.656 26 A CB -0.334 18.619 19.000 -0.079 0.000 0.800 26 A HN 0.723 nan 8.150 nan 0.000 0.453 27 R N -0.241 120.229 120.500 -0.050 0.000 2.397 27 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 27 R C 0.734 177.057 176.300 0.037 0.000 1.102 27 R CA 1.042 57.158 56.100 0.026 0.000 1.040 27 R CB -0.107 30.250 30.300 0.094 0.000 0.844 27 R HN 0.518 nan 8.270 nan 0.000 0.478 28 S N -1.315 114.381 115.700 -0.006 0.000 2.649 28 S HA 0.105 4.575 4.470 -0.000 0.000 0.246 28 S C 1.148 175.734 174.600 -0.024 0.000 1.057 28 S CA -0.497 57.685 58.200 -0.030 0.000 1.051 28 S CB 0.700 63.900 63.200 0.000 0.000 1.018 28 S HN 0.401 nan 8.310 nan 0.000 0.569 29 R N 0.302 120.793 120.500 -0.016 0.000 2.302 29 R HA 0.359 4.699 4.340 -0.000 0.000 0.187 29 R C 0.231 176.539 176.300 0.013 0.000 0.904 29 R CA 0.133 56.232 56.100 -0.003 0.000 1.105 29 R CB -0.276 30.019 30.300 -0.008 0.000 1.239 29 R HN 0.102 nan 8.270 nan 0.000 0.620 30 V N 2.369 122.285 119.914 0.003 0.000 2.775 30 V HA -0.020 4.100 4.120 -0.000 0.000 0.299 30 V C 0.923 177.039 176.094 0.037 0.000 1.062 30 V CA -0.284 62.026 62.300 0.016 0.000 1.063 30 V CB 1.082 32.897 31.823 -0.013 0.000 0.994 30 V HN 0.220 nan 8.190 nan 0.000 0.483 31 Y N 4.169 124.411 120.300 -0.098 0.000 2.177 31 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 31 Y C 2.368 178.218 175.900 -0.084 0.000 1.117 31 Y CA 1.417 59.424 58.100 -0.156 0.000 1.114 31 Y CB -0.205 37.998 38.460 -0.429 0.000 1.017 31 Y HN 0.546 nan 8.280 nan 0.000 0.505 32 R N -0.074 120.183 120.500 -0.405 0.000 2.244 32 R HA -0.187 4.153 4.340 -0.000 0.000 0.252 32 R C 1.903 178.030 176.300 -0.288 0.000 1.177 32 R CA 1.858 57.687 56.100 -0.451 0.000 1.004 32 R CB -0.605 29.573 30.300 -0.204 0.000 0.873 32 R HN 0.513 nan 8.270 nan 0.000 0.469 33 V N -4.086 115.723 119.914 -0.174 0.000 2.627 33 V HA 0.245 4.365 4.120 -0.000 0.000 0.239 33 V C 2.200 178.275 176.094 -0.033 0.000 1.077 33 V CA 0.762 63.014 62.300 -0.080 0.000 1.103 33 V CB -0.914 30.878 31.823 -0.052 0.000 0.802 33 V HN 0.138 nan 8.190 nan 0.000 0.482 34 A N 0.389 123.194 122.820 -0.026 0.000 1.971 34 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 34 A C 2.066 179.662 177.584 0.020 0.000 1.182 34 A CA 2.532 54.579 52.037 0.018 0.000 0.649 34 A CB -1.000 18.015 19.000 0.025 0.000 0.818 34 A HN 0.679 nan 8.150 nan 0.000 0.458 35 F N 0.612 120.431 119.950 -0.219 0.000 2.031 35 F HA -0.232 4.295 4.527 -0.000 0.000 0.295 35 F C 2.657 178.382 175.800 -0.124 0.000 1.133 35 F CA 2.420 60.291 58.000 -0.215 0.000 1.188 35 F CB -0.631 38.057 39.000 -0.520 0.000 0.974 35 F HN 0.342 nan 8.300 nan 0.000 0.473 36 Q N 0.242 120.164 119.800 0.203 0.000 2.248 36 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 36 Q C 2.342 178.347 176.000 0.008 0.000 0.984 36 Q CA 1.242 57.106 55.803 0.102 0.000 0.875 36 Q CB -0.617 28.147 28.738 0.043 0.000 0.910 36 Q HN 0.578 nan 8.270 nan 0.000 0.433 37 A N 0.692 123.534 122.820 0.036 0.000 1.845 37 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 37 A C 2.376 180.027 177.584 0.112 0.000 1.195 37 A CA 1.572 53.671 52.037 0.103 0.000 0.616 37 A CB -0.874 18.271 19.000 0.242 0.000 0.832 37 A HN 0.201 nan 8.150 nan 0.000 0.443 38 V N 0.826 120.783 119.914 0.072 0.000 2.237 38 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 38 V C 2.466 178.516 176.094 -0.072 0.000 1.046 38 V CA 1.867 64.184 62.300 0.028 0.000 1.007 38 V CB -0.778 30.989 31.823 -0.092 0.000 0.638 38 V HN 0.531 nan 8.190 nan 0.000 0.445 39 I N -0.174 120.285 120.570 -0.186 0.000 2.130 39 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 39 I C 2.560 178.593 176.117 -0.140 0.000 1.023 39 I CA 2.010 63.205 61.300 -0.174 0.000 1.293 39 I CB -1.423 36.490 38.000 -0.146 0.000 1.001 39 I HN 0.344 nan 8.210 nan 0.000 0.407 40 K N 0.711 121.013 120.400 -0.165 0.000 2.020 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 40 K C 2.180 178.599 176.600 -0.301 0.000 1.050 40 K CA 1.898 57.998 56.287 -0.311 0.000 0.929 40 K CB -0.563 31.727 32.500 -0.350 0.000 0.714 40 K HN 0.406 nan 8.250 nan 0.000 0.443 41 A N 0.350 123.101 122.820 -0.115 0.000 1.883 41 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 41 A C 2.438 180.055 177.584 0.055 0.000 1.186 41 A CA 2.326 54.382 52.037 0.033 0.000 0.624 41 A CB -1.178 17.877 19.000 0.092 0.000 0.822 41 A HN 0.452 nan 8.150 nan 0.000 0.444 42 G N -1.134 107.672 108.800 0.010 0.000 2.462 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 42 G C 1.596 176.528 174.900 0.053 0.000 1.121 42 G CA 1.102 46.219 45.100 0.029 0.000 0.758 42 G HN 0.683 nan 8.290 nan 0.000 0.559 43 Q N -1.047 118.749 119.800 -0.005 0.000 2.089 43 Q HA 0.083 4.423 4.340 -0.000 0.000 0.195 43 Q C 2.231 178.320 176.000 0.149 0.000 0.963 43 Q CA 0.552 56.358 55.803 0.004 0.000 0.834 43 Q CB -0.209 28.460 28.738 -0.115 0.000 0.906 43 Q HN 0.655 nan 8.270 nan 0.000 0.452 44 Y N 0.835 121.151 120.300 0.027 0.000 2.097 44 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 44 Y C 2.599 178.521 175.900 0.038 0.000 1.152 44 Y CA 0.362 58.473 58.100 0.018 0.000 1.136 44 Y CB -0.145 38.305 38.460 -0.018 0.000 0.975 44 Y HN 0.223 nan 8.280 nan 0.000 0.498 45 A N -0.068 122.885 122.820 0.221 0.000 1.873 45 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 45 A C 1.950 179.610 177.584 0.127 0.000 1.193 45 A CA 1.995 54.110 52.037 0.130 0.000 0.629 45 A CB -1.614 17.452 19.000 0.109 0.000 0.826 45 A HN 0.642 nan 8.150 nan 0.000 0.447 46 Y N 0.183 120.511 120.300 0.047 0.000 2.030 46 Y HA -0.312 4.238 4.550 -0.000 0.000 0.274 46 Y C 2.641 178.558 175.900 0.030 0.000 1.153 46 Y CA 2.655 60.774 58.100 0.032 0.000 1.115 46 Y CB -0.304 38.172 38.460 0.026 0.000 0.969 46 Y HN 0.299 nan 8.280 nan 0.000 0.488 47 R N 0.222 120.940 120.500 0.364 0.000 2.170 47 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 47 R C 0.936 177.280 176.300 0.073 0.000 1.145 47 R CA 2.078 58.315 56.100 0.229 0.000 0.984 47 R CB -0.363 30.060 30.300 0.205 0.000 0.869 47 R HN 0.468 nan 8.270 nan 0.000 0.455 48 D N -0.733 119.692 120.400 0.041 0.000 2.327 48 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 48 D C 1.712 177.973 176.300 -0.066 0.000 0.989 48 D CA 0.378 54.358 54.000 -0.033 0.000 0.873 48 D CB -0.080 40.694 40.800 -0.043 0.000 0.955 48 D HN 0.067 nan 8.370 nan 0.000 0.515 49 R N 0.628 121.081 120.500 -0.079 0.000 2.159 49 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 49 R C 1.629 177.860 176.300 -0.116 0.000 1.131 49 R CA 1.229 57.260 56.100 -0.115 0.000 0.982 49 R CB 0.136 30.313 30.300 -0.205 0.000 0.868 49 R HN -0.023 nan 8.270 nan 0.000 0.453 50 R N -0.813 119.616 120.500 -0.118 0.000 2.156 50 R HA 0.133 4.473 4.340 -0.000 0.000 0.207 50 R C 2.146 178.402 176.300 -0.074 0.000 1.040 50 R CA 0.848 56.896 56.100 -0.086 0.000 1.013 50 R CB -0.092 30.166 30.300 -0.070 0.000 0.931 50 R HN 0.282 nan 8.270 nan 0.000 0.465 51 Q N 0.360 120.110 119.800 -0.084 0.000 2.096 51 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 51 Q C 2.037 177.937 176.000 -0.167 0.000 0.982 51 Q CA 1.502 57.238 55.803 -0.111 0.000 0.850 51 Q CB -0.209 28.459 28.738 -0.117 0.000 0.901 51 Q HN 0.270 nan 8.270 nan 0.000 0.422 52 R N 1.622 122.018 120.500 -0.174 0.000 2.143 52 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 52 R C 1.985 178.155 176.300 -0.216 0.000 1.126 52 R CA 2.253 58.202 56.100 -0.251 0.000 0.927 52 R CB -0.125 30.098 30.300 -0.129 0.000 0.860 52 R HN 0.136 nan 8.270 nan 0.000 0.433 53 K N 0.058 120.419 120.400 -0.064 0.000 2.015 53 K HA -0.235 4.085 4.320 -0.000 0.000 0.216 53 K C 2.372 178.938 176.600 -0.057 0.000 1.052 53 K CA 2.413 58.708 56.287 0.013 0.000 0.937 53 K CB -0.395 32.126 32.500 0.035 0.000 0.719 53 K HN 0.293 nan 8.250 nan 0.000 0.446 54 R N 1.292 121.743 120.500 -0.081 0.000 2.097 54 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 54 R C 2.608 178.803 176.300 -0.176 0.000 1.135 54 R CA 2.073 58.117 56.100 -0.093 0.000 0.934 54 R CB -0.536 29.714 30.300 -0.084 0.000 0.846 54 R HN 0.355 nan 8.270 nan 0.000 0.431 55 Q N 0.093 119.737 119.800 -0.260 0.000 1.943 55 Q HA -0.246 4.094 4.340 -0.000 0.000 0.213 55 Q C 2.112 177.864 176.000 -0.412 0.000 1.017 55 Q CA 2.278 57.866 55.803 -0.359 0.000 0.874 55 Q CB -0.528 27.900 28.738 -0.517 0.000 0.960 55 Q HN 0.355 nan 8.270 nan 0.000 0.417 56 F N 0.479 120.112 119.950 -0.530 0.000 2.147 56 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 56 F C 2.738 177.715 175.800 -1.373 0.000 1.084 56 F CA 0.890 58.255 58.000 -1.058 0.000 1.268 56 F CB -0.157 38.124 39.000 -1.197 0.000 1.009 56 F HN 0.115 nan 8.300 nan 0.000 0.486 57 R N 0.349 120.504 120.500 -0.576 0.000 2.109 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.227 57 R C 2.171 178.453 176.300 -0.029 0.000 1.132 57 R CA 2.158 58.211 56.100 -0.078 0.000 0.907 57 R CB -0.696 29.650 30.300 0.077 0.000 0.825 57 R HN 0.209 nan 8.270 nan 0.000 0.432 58 Q N 0.582 120.330 119.800 -0.086 0.000 2.197 58 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 58 Q C 1.975 177.916 176.000 -0.098 0.000 0.984 58 Q CA 1.296 57.049 55.803 -0.083 0.000 0.869 58 Q CB -0.317 28.362 28.738 -0.099 0.000 0.906 58 Q HN 0.329 nan 8.270 nan 0.000 0.426 59 L N -0.515 120.603 121.223 -0.175 0.000 1.955 59 L HA -0.221 4.118 4.340 -0.000 0.000 0.213 59 L C 1.668 178.506 176.870 -0.052 0.000 1.072 59 L CA 2.001 56.742 54.840 -0.165 0.000 0.755 59 L CB -0.970 40.943 42.059 -0.244 0.000 0.888 59 L HN 0.438 nan 8.230 nan 0.000 0.432 60 W N 0.679 122.002 121.300 0.038 0.000 2.301 60 W HA -0.268 4.392 4.660 -0.000 0.000 0.325 60 W C 2.785 179.297 176.519 -0.011 0.000 1.250 60 W CA 1.219 58.569 57.345 0.008 0.000 1.261 60 W CB -1.345 28.129 29.460 0.024 0.000 1.157 60 W HN 0.231 nan 8.180 nan 0.000 0.473 61 I N 0.644 121.344 120.570 0.216 0.000 2.300 61 I HA -0.350 3.820 4.170 -0.000 0.000 0.252 61 I C 2.564 178.641 176.117 -0.066 0.000 1.119 61 I CA 1.617 62.914 61.300 -0.005 0.000 1.384 61 I CB -0.950 36.928 38.000 -0.204 0.000 1.062 61 I HN -0.126 nan 8.210 nan 0.000 0.426 62 A N 1.545 124.343 122.820 -0.037 0.000 1.948 62 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 62 A C 2.301 179.878 177.584 -0.012 0.000 1.177 62 A CA 2.240 54.251 52.037 -0.044 0.000 0.636 62 A CB -0.481 18.492 19.000 -0.045 0.000 0.815 62 A HN 0.564 nan 8.150 nan 0.000 0.449 63 R N -1.319 119.191 120.500 0.016 0.000 2.167 63 R HA 0.285 4.625 4.340 -0.000 0.000 0.201 63 R C 1.641 177.947 176.300 0.010 0.000 1.024 63 R CA 0.425 56.524 56.100 -0.002 0.000 1.053 63 R CB -0.427 29.859 30.300 -0.023 0.000 0.987 63 R HN 0.283 nan 8.270 nan 0.000 0.493 64 I N 2.625 123.248 120.570 0.088 0.000 2.236 64 I HA -0.283 3.887 4.170 -0.000 0.000 0.249 64 I C 1.827 178.143 176.117 0.332 0.000 1.102 64 I CA 1.715 63.137 61.300 0.203 0.000 1.365 64 I CB -1.231 37.001 38.000 0.385 0.000 1.051 64 I HN 0.328 nan 8.210 nan 0.000 0.420 65 N N 1.102 119.973 118.700 0.286 0.000 2.220 65 N HA -0.011 4.729 4.740 -0.000 0.000 0.182 65 N C 1.870 177.476 175.510 0.159 0.000 1.023 65 N CA 1.458 54.700 53.050 0.319 0.000 0.856 65 N CB -0.156 38.466 38.487 0.224 0.000 0.997 65 N HN 0.198 nan 8.380 nan 0.000 0.429 66 A N 0.458 123.323 122.820 0.075 0.000 1.997 66 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 66 A C 2.271 179.868 177.584 0.021 0.000 1.172 66 A CA 2.152 54.208 52.037 0.032 0.000 0.645 66 A CB -1.257 17.743 19.000 0.000 0.000 0.813 66 A HN 0.518 nan 8.150 nan 0.000 0.454 67 A N -0.334 122.484 122.820 -0.004 0.000 1.826 67 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 67 A C 2.543 180.187 177.584 0.101 0.000 1.212 67 A CA 1.920 53.939 52.037 -0.030 0.000 0.605 67 A CB -1.349 17.459 19.000 -0.321 0.000 0.861 67 A HN 1.223 nan 8.150 nan 0.000 0.447 68 A N -0.382 122.554 122.820 0.193 0.000 2.032 68 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 68 A C 2.091 179.696 177.584 0.036 0.000 1.165 68 A CA 2.376 54.443 52.037 0.050 0.000 0.645 68 A CB -0.536 18.337 19.000 -0.213 0.000 0.807 68 A HN 0.542 nan 8.150 nan 0.000 0.453 69 R N 0.724 121.269 120.500 0.076 0.000 2.126 69 R HA -0.244 4.096 4.340 -0.000 0.000 0.224 69 R C 2.356 178.679 176.300 0.039 0.000 1.128 69 R CA 2.596 58.734 56.100 0.064 0.000 0.895 69 R CB -0.999 29.340 30.300 0.065 0.000 0.817 69 R HN 0.594 nan 8.270 nan 0.000 0.435 70 Q N 0.307 120.127 119.800 0.033 0.000 2.248 70 Q HA -0.197 4.143 4.340 -0.000 0.000 0.208 70 Q C 1.551 177.563 176.000 0.020 0.000 0.984 70 Q CA 2.125 57.942 55.803 0.023 0.000 0.875 70 Q CB -0.866 27.884 28.738 0.019 0.000 0.910 70 Q HN 0.627 nan 8.270 nan 0.000 0.433 71 N N 0.668 119.383 118.700 0.025 0.000 2.004 71 N HA -0.101 4.639 4.740 -0.000 0.000 0.196 71 N C 0.958 176.464 175.510 -0.008 0.000 1.064 71 N CA 2.501 55.557 53.050 0.011 0.000 0.855 71 N CB -0.444 38.046 38.487 0.004 0.000 1.056 71 N HN 0.434 nan 8.380 nan 0.000 0.423 72 G N -1.326 107.464 108.800 -0.017 0.000 4.718 72 G HA2 0.232 4.192 3.960 -0.000 0.000 0.221 72 G HA3 0.232 4.192 3.960 -0.000 0.000 0.221 72 G C -1.038 173.855 174.900 -0.012 0.000 0.720 72 G CA -0.004 45.088 45.100 -0.013 0.000 1.094 72 G HN 0.468 nan 8.290 nan 0.000 0.760 73 I N 1.581 122.146 120.570 -0.009 0.000 2.722 73 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 73 I C 0.026 176.186 176.117 0.072 0.000 1.267 73 I CA -0.690 60.622 61.300 0.021 0.000 1.036 73 I CB 2.033 40.033 38.000 -0.000 0.000 1.281 73 I HN 0.251 nan 8.210 nan 0.000 0.423 74 S N 5.841 121.606 115.700 0.107 0.000 2.603 74 S HA 0.221 4.691 4.470 -0.000 0.000 0.268 74 S C 1.040 175.791 174.600 0.251 0.000 1.317 74 S CA 0.092 58.388 58.200 0.160 0.000 1.012 74 S CB 0.585 63.863 63.200 0.129 0.000 0.926 74 S HN 0.737 nan 8.310 nan 0.000 0.539 75 Y N 3.017 123.430 120.300 0.188 0.000 2.014 75 Y HA -0.199 4.351 4.550 -0.000 0.000 0.270 75 Y C 2.616 178.619 175.900 0.172 0.000 1.145 75 Y CA 2.658 60.907 58.100 0.248 0.000 1.106 75 Y CB -1.210 37.358 38.460 0.180 0.000 0.968 75 Y HN 0.795 nan 8.280 nan 0.000 0.484 76 S N 0.215 116.021 115.700 0.177 0.000 2.408 76 S HA -0.357 4.113 4.470 -0.000 0.000 0.241 76 S C 1.804 176.362 174.600 -0.071 0.000 1.080 76 S CA 2.305 60.526 58.200 0.035 0.000 1.109 76 S CB -0.459 62.813 63.200 0.120 0.000 0.966 76 S HN 0.464 nan 8.310 nan 0.000 0.449 77 K N 0.115 120.517 120.400 0.005 0.000 2.098 77 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 77 K C 1.805 178.409 176.600 0.007 0.000 1.051 77 K CA 0.833 57.123 56.287 0.006 0.000 0.957 77 K CB -0.345 32.182 32.500 0.046 0.000 0.738 77 K HN 0.402 nan 8.250 nan 0.000 0.447 78 F N 1.692 121.575 119.950 -0.111 0.000 2.011 78 F HA -0.297 4.230 4.527 -0.000 0.000 0.296 78 F C 2.073 177.764 175.800 -0.182 0.000 1.144 78 F CA 1.193 59.121 58.000 -0.119 0.000 1.185 78 F CB -0.158 38.806 39.000 -0.060 0.000 0.961 78 F HN -0.058 nan 8.300 nan 0.000 0.485 79 I N 1.546 121.626 120.570 -0.816 0.000 2.248 79 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 79 I C 0.979 176.796 176.117 -0.500 0.000 1.107 79 I CA 1.519 62.279 61.300 -0.899 0.000 1.373 79 I CB -1.487 35.919 38.000 -0.990 0.000 1.055 79 I HN 0.389 nan 8.210 nan 0.000 0.418 80 N N 0.087 118.586 118.700 -0.336 0.000 2.453 80 N HA 0.057 4.797 4.740 -0.000 0.000 0.253 80 N C 1.217 176.636 175.510 -0.152 0.000 1.252 80 N CA 1.025 53.962 53.050 -0.188 0.000 0.917 80 N CB 0.787 39.206 38.487 -0.115 0.000 1.117 80 N HN 0.399 nan 8.380 nan 0.000 0.442 81 G N 2.028 110.763 108.800 -0.108 0.000 2.412 81 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 81 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 81 G C 0.972 175.813 174.900 -0.098 0.000 1.038 81 G CA 0.708 45.761 45.100 -0.079 0.000 0.628 81 G HN 0.525 nan 8.290 nan 0.000 0.531 82 L N -0.111 121.014 121.223 -0.163 0.000 1.961 82 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 82 L C 2.770 179.562 176.870 -0.130 0.000 1.072 82 L CA 2.279 57.010 54.840 -0.181 0.000 0.749 82 L CB -0.410 41.440 42.059 -0.348 0.000 0.889 82 L HN 0.290 nan 8.230 nan 0.000 0.432 83 K N -0.178 120.140 120.400 -0.136 0.000 2.365 83 K HA -0.165 4.155 4.320 -0.000 0.000 0.199 83 K C 2.060 178.618 176.600 -0.069 0.000 1.045 83 K CA 0.792 57.023 56.287 -0.094 0.000 0.962 83 K CB 0.135 32.580 32.500 -0.092 0.000 0.759 83 K HN 0.064 nan 8.250 nan 0.000 0.469 84 K N -0.023 120.334 120.400 -0.072 0.000 2.167 84 K HA 0.067 4.386 4.320 -0.000 0.000 0.203 84 K C -0.149 176.425 176.600 -0.043 0.000 1.052 84 K CA 0.584 56.840 56.287 -0.052 0.000 0.956 84 K CB 0.148 32.618 32.500 -0.050 0.000 0.735 84 K HN 0.086 nan 8.250 nan 0.000 0.451 85 A N 1.241 124.032 122.820 -0.048 0.000 2.437 85 A HA 0.202 4.522 4.320 -0.000 0.000 0.303 85 A C 0.007 177.571 177.584 -0.034 0.000 1.324 85 A CA 0.002 52.016 52.037 -0.037 0.000 0.983 85 A CB -0.015 18.963 19.000 -0.037 0.000 1.142 85 A HN 0.333 nan 8.150 nan 0.000 0.541 86 S N 1.133 116.817 115.700 -0.028 0.000 3.425 86 S HA -0.215 4.255 4.470 -0.000 0.000 0.377 86 S C 1.270 175.854 174.600 -0.027 0.000 0.989 86 S CA 0.680 58.866 58.200 -0.024 0.000 1.183 86 S CB -2.115 61.074 63.200 -0.020 0.000 0.908 86 S HN 1.803 nan 8.310 nan 0.000 0.472 87 V N -1.391 118.503 119.914 -0.033 0.000 0.683 87 V HA -0.413 3.707 4.120 -0.000 0.000 0.092 87 V C 0.607 176.674 176.094 -0.044 0.000 0.907 87 V CA 1.874 64.151 62.300 -0.037 0.000 3.123 87 V CB -1.276 30.530 31.823 -0.029 0.000 0.264 87 V HN 1.345 nan 8.190 nan 0.000 0.215 88 E N 0.081 120.259 120.200 -0.036 0.000 7.423 88 E HA -0.194 4.156 4.350 -0.000 0.000 0.390 88 E C -0.172 176.400 176.600 -0.045 0.000 0.628 88 E CA 1.011 57.390 56.400 -0.035 0.000 1.042 88 E CB -0.607 29.072 29.700 -0.035 0.000 0.940 88 E HN 0.697 nan 8.360 nan 0.000 0.271 89 I N 3.500 124.047 120.570 -0.038 0.000 3.313 89 I HA 0.029 4.199 4.170 -0.000 0.000 0.233 89 I C 1.594 177.685 176.117 -0.043 0.000 1.050 89 I CA 1.300 62.574 61.300 -0.044 0.000 1.499 89 I CB -1.550 36.428 38.000 -0.038 0.000 1.373 89 I HN 0.738 nan 8.210 nan 0.000 0.458 90 D N 0.331 120.711 120.400 -0.033 0.000 3.006 90 D HA -0.247 4.393 4.640 -0.000 0.000 0.208 90 D C 0.701 176.970 176.300 -0.052 0.000 1.116 90 D CA 1.435 55.421 54.000 -0.024 0.000 0.998 90 D CB -0.501 40.307 40.800 0.014 0.000 1.124 90 D HN 0.341 nan 8.370 nan 0.000 0.413 91 R N -1.154 119.305 120.500 -0.069 0.000 3.514 91 R HA -0.333 4.007 4.340 -0.000 0.000 0.604 91 R C 0.494 176.730 176.300 -0.107 0.000 0.241 91 R CA 1.907 57.945 56.100 -0.104 0.000 1.862 91 R CB -0.252 29.949 30.300 -0.164 0.000 0.904 91 R HN 0.218 nan 8.270 nan 0.000 0.608 92 K N -0.071 120.230 120.400 -0.165 0.000 2.335 92 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 92 K C 1.852 178.205 176.600 -0.413 0.000 1.058 92 K CA 0.995 57.215 56.287 -0.112 0.000 0.988 92 K CB 0.106 32.648 32.500 0.070 0.000 0.880 92 K HN 0.500 nan 8.250 nan 0.000 0.513 93 I N 0.828 120.851 120.570 -0.912 0.000 2.277 93 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 93 I C 1.402 177.129 176.117 -0.651 0.000 1.094 93 I CA 0.913 61.303 61.300 -1.517 0.000 1.393 93 I CB 0.166 37.086 38.000 -1.800 0.000 1.078 93 I HN 0.044 nan 8.210 nan 0.000 0.417 94 L N 1.589 122.571 121.223 -0.401 0.000 2.349 94 L HA -0.115 4.225 4.340 -0.000 0.000 0.220 94 L C 2.602 179.405 176.870 -0.111 0.000 1.130 94 L CA 1.638 56.359 54.840 -0.197 0.000 0.791 94 L CB -1.957 40.025 42.059 -0.129 0.000 0.918 94 L HN 0.385 nan 8.230 nan 0.000 0.444 95 A N 0.456 123.209 122.820 -0.110 0.000 2.264 95 A HA -0.163 4.157 4.320 -0.000 0.000 0.207 95 A C 1.684 179.241 177.584 -0.045 0.000 1.196 95 A CA 0.928 52.982 52.037 0.027 0.000 0.778 95 A CB -0.828 18.243 19.000 0.117 0.000 0.779 95 A HN 0.600 nan 8.150 nan 0.000 0.483 96 D N 0.251 120.590 120.400 -0.101 0.000 2.350 96 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 96 D C 1.452 177.709 176.300 -0.072 0.000 0.968 96 D CA 1.004 54.944 54.000 -0.101 0.000 0.894 96 D CB -0.725 40.017 40.800 -0.097 0.000 0.909 96 D HN 0.665 nan 8.370 nan 0.000 0.520 97 I N -3.060 117.505 120.570 -0.009 0.000 2.953 97 I HA -0.044 4.126 4.170 -0.000 0.000 0.271 97 I C 1.938 178.059 176.117 0.008 0.000 1.286 97 I CA 0.888 62.222 61.300 0.058 0.000 1.449 97 I CB -0.405 37.664 38.000 0.115 0.000 1.086 97 I HN 0.081 nan 8.210 nan 0.000 0.483 98 A N 0.944 123.637 122.820 -0.212 0.000 2.072 98 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 98 A C 2.234 179.645 177.584 -0.288 0.000 1.156 98 A CA 1.061 52.757 52.037 -0.568 0.000 0.701 98 A CB -0.364 17.872 19.000 -1.274 0.000 0.816 98 A HN 0.339 nan 8.150 nan 0.000 0.458 99 V N -1.171 118.627 119.914 -0.193 0.000 2.339 99 V HA 0.095 4.215 4.120 -0.000 0.000 0.234 99 V C 1.068 177.146 176.094 -0.026 0.000 1.053 99 V CA 0.550 62.745 62.300 -0.175 0.000 1.042 99 V CB -0.637 31.002 31.823 -0.307 0.000 0.678 99 V HN 0.477 nan 8.190 nan 0.000 0.475 100 F N 0.780 120.708 119.950 -0.037 0.000 2.389 100 F HA 0.262 4.789 4.527 -0.000 0.000 0.337 100 F C 0.865 176.660 175.800 -0.008 0.000 1.112 100 F CA 0.131 58.120 58.000 -0.018 0.000 1.192 100 F CB 0.673 39.665 39.000 -0.014 0.000 1.185 100 F HN 0.315 nan 8.300 nan 0.000 0.552 101 D N 2.342 122.866 120.400 0.206 0.000 2.746 101 D HA -0.202 4.438 4.640 -0.000 0.000 0.241 101 D C 0.961 177.329 176.300 0.114 0.000 1.140 101 D CA 0.549 54.616 54.000 0.113 0.000 0.707 101 D CB -0.530 40.328 40.800 0.096 0.000 1.034 101 D HN 0.636 nan 8.370 nan 0.000 0.423 102 K N -0.338 120.125 120.400 0.105 0.000 2.160 102 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 102 K C 2.060 178.730 176.600 0.117 0.000 1.047 102 K CA 1.567 57.912 56.287 0.096 0.000 0.930 102 K CB 0.081 32.625 32.500 0.073 0.000 0.720 102 K HN 0.293 nan 8.250 nan 0.000 0.450 103 V N 1.545 121.512 119.914 0.088 0.000 2.332 103 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 103 V C 1.511 177.661 176.094 0.093 0.000 1.055 103 V CA 1.561 63.904 62.300 0.073 0.000 1.038 103 V CB -0.793 31.059 31.823 0.048 0.000 0.651 103 V HN 0.345 nan 8.190 nan 0.000 0.450 104 A N -1.510 121.377 122.820 0.110 0.000 2.387 104 A HA 0.359 4.679 4.320 -0.000 0.000 0.251 104 A C 0.998 178.730 177.584 0.247 0.000 1.113 104 A CA 0.464 52.581 52.037 0.133 0.000 0.794 104 A CB -0.288 18.787 19.000 0.125 0.000 1.069 104 A HN 0.865 nan 8.150 nan 0.000 0.506 105 F N -1.209 118.756 119.950 0.026 0.000 2.571 105 F HA -0.370 4.157 4.527 -0.000 0.000 0.671 105 F C 1.637 177.428 175.800 -0.015 0.000 0.488 105 F CA 3.053 61.069 58.000 0.026 0.000 0.731 105 F CB -1.762 37.249 39.000 0.018 0.000 1.619 105 F HN 0.594 nan 8.300 nan 0.000 0.262 106 T N 1.235 115.783 114.554 -0.011 0.000 2.778 106 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 106 T C 1.934 176.515 174.700 -0.198 0.000 1.050 106 T CA 2.095 64.107 62.100 -0.146 0.000 1.137 106 T CB -0.832 68.047 68.868 0.018 0.000 0.860 106 T HN 0.742 nan 8.240 nan 0.000 0.468 107 A N 1.124 123.877 122.820 -0.111 0.000 1.854 107 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 107 A C 2.179 179.697 177.584 -0.111 0.000 1.192 107 A CA 1.061 53.049 52.037 -0.081 0.000 0.611 107 A CB -0.812 18.171 19.000 -0.028 0.000 0.832 107 A HN 0.375 nan 8.150 nan 0.000 0.442 108 L N -0.057 121.094 121.223 -0.120 0.000 2.051 108 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 108 L C 2.538 179.360 176.870 -0.081 0.000 1.076 108 L CA 1.639 56.439 54.840 -0.066 0.000 0.758 108 L CB -0.907 41.154 42.059 0.003 0.000 0.890 108 L HN 0.233 nan 8.230 nan 0.000 0.433 109 V N -0.552 119.157 119.914 -0.341 0.000 2.231 109 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 109 V C 2.606 178.620 176.094 -0.133 0.000 1.054 109 V CA 2.093 64.173 62.300 -0.366 0.000 1.015 109 V CB -0.639 30.834 31.823 -0.584 0.000 0.638 109 V HN 0.478 nan 8.190 nan 0.000 0.444 110 E N 1.063 121.186 120.200 -0.127 0.000 2.049 110 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 110 E C 2.068 178.647 176.600 -0.036 0.000 1.007 110 E CA 2.142 58.502 56.400 -0.068 0.000 0.809 110 E CB -0.519 29.146 29.700 -0.059 0.000 0.749 110 E HN 0.514 nan 8.360 nan 0.000 0.450 111 K N 0.345 120.725 120.400 -0.032 0.000 2.077 111 K HA -0.222 4.098 4.320 -0.000 0.000 0.213 111 K C 1.835 178.432 176.600 -0.005 0.000 1.051 111 K CA 2.226 58.504 56.287 -0.016 0.000 0.929 111 K CB -0.893 31.599 32.500 -0.013 0.000 0.715 111 K HN 0.198 nan 8.250 nan 0.000 0.451 112 A N 0.592 123.423 122.820 0.018 0.000 1.832 112 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 112 A C 1.968 179.565 177.584 0.022 0.000 1.204 112 A CA 1.802 53.859 52.037 0.034 0.000 0.606 112 A CB -0.636 18.443 19.000 0.131 0.000 0.849 112 A HN 0.397 nan 8.150 nan 0.000 0.445 113 K N -0.265 120.149 120.400 0.024 0.000 2.066 113 K HA -0.308 4.012 4.320 -0.000 0.000 0.221 113 K C 2.261 178.860 176.600 -0.001 0.000 1.056 113 K CA 1.847 58.138 56.287 0.007 0.000 0.950 113 K CB -0.498 31.992 32.500 -0.015 0.000 0.726 113 K HN 0.481 nan 8.250 nan 0.000 0.456 114 A N 1.133 123.948 122.820 -0.008 0.000 1.858 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 114 A C 2.411 179.990 177.584 -0.009 0.000 1.190 114 A CA 1.948 53.980 52.037 -0.009 0.000 0.617 114 A CB -0.910 18.083 19.000 -0.012 0.000 0.827 114 A HN 0.399 nan 8.150 nan 0.000 0.443 115 A N -0.619 122.195 122.820 -0.010 0.000 1.927 115 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 115 A C 2.058 179.633 177.584 -0.014 0.000 1.185 115 A CA 1.987 54.015 52.037 -0.014 0.000 0.639 115 A CB -0.608 18.381 19.000 -0.019 0.000 0.820 115 A HN 0.447 nan 8.150 nan 0.000 0.451 116 L N -0.823 120.394 121.223 -0.010 0.000 2.240 116 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 116 L C 1.899 178.765 176.870 -0.006 0.000 1.106 116 L CA 0.873 55.707 54.840 -0.009 0.000 0.793 116 L CB -0.729 41.327 42.059 -0.004 0.000 0.927 116 L HN 0.404 nan 8.230 nan 0.000 0.446 117 A N 0.000 122.817 122.820 -0.005 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486