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 3df4_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 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N -0.085 120.410 120.500 -0.007 0.000 2.745 2 R HA 0.747 5.087 4.340 -0.000 0.000 0.251 2 R C -0.429 175.865 176.300 -0.010 0.000 1.257 2 R CA -0.025 56.070 56.100 -0.008 0.000 1.102 2 R CB 0.661 30.955 30.300 -0.009 0.000 1.151 2 R HN 0.418 nan 8.270 nan 0.000 0.571 3 V N 0.425 120.332 119.914 -0.012 0.000 2.971 3 V HA 0.147 4.267 4.120 -0.000 0.000 0.309 3 V C 0.504 176.588 176.094 -0.017 0.000 1.130 3 V CA -0.814 61.478 62.300 -0.014 0.000 0.964 3 V CB 2.112 33.926 31.823 -0.014 0.000 1.029 3 V HN 0.803 nan 8.190 nan 0.000 0.427 4 K N 1.087 121.476 120.400 -0.019 0.000 1.988 4 K HA -0.110 4.210 4.320 -0.000 0.000 0.221 4 K C 1.027 177.610 176.600 -0.029 0.000 1.053 4 K CA 1.991 58.265 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 0.543 nan 8.250 nan 0.000 0.447 5 R N -1.188 119.292 120.500 -0.034 0.000 3.953 5 R HA -0.182 4.158 4.340 -0.000 0.000 0.340 5 R C 0.724 176.991 176.300 -0.056 0.000 1.195 5 R CA 0.485 56.559 56.100 -0.043 0.000 0.929 5 R CB -1.834 28.444 30.300 -0.036 0.000 1.402 5 R HN 0.574 nan 8.270 nan 0.000 0.540 6 G N -0.268 108.501 108.800 -0.052 0.000 3.226 6 G HA2 0.181 4.141 3.960 -0.000 0.000 0.190 6 G HA3 0.181 4.141 3.960 -0.000 0.000 0.190 6 G C 1.253 176.109 174.900 -0.074 0.000 1.988 6 G CA 0.492 45.556 45.100 -0.059 0.000 0.859 6 G HN 0.197 nan 8.290 nan 0.000 0.631 7 V N 0.294 120.172 119.914 -0.059 0.000 2.311 7 V HA -0.322 3.798 4.120 -0.000 0.000 0.256 7 V C 2.764 178.814 176.094 -0.074 0.000 1.077 7 V CA 2.509 64.773 62.300 -0.060 0.000 1.067 7 V CB -1.119 30.680 31.823 -0.041 0.000 0.659 7 V HN 0.383 nan 8.190 nan 0.000 0.451 8 I N 1.945 122.475 120.570 -0.065 0.000 2.141 8 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 8 I C 2.812 178.871 176.117 -0.097 0.000 1.035 8 I CA 2.891 64.153 61.300 -0.065 0.000 1.302 8 I CB -1.224 36.743 38.000 -0.055 0.000 1.006 8 I HN 0.464 nan 8.210 nan 0.000 0.413 9 A N -0.179 122.551 122.820 -0.151 0.000 1.861 9 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 9 A C 2.333 179.716 177.584 -0.335 0.000 1.199 9 A CA 1.185 53.058 52.037 -0.273 0.000 0.613 9 A CB -0.515 18.273 19.000 -0.353 0.000 0.846 9 A HN 0.305 nan 8.150 nan 0.000 0.446 10 R N 0.587 120.933 120.500 -0.255 0.000 2.261 10 R HA -0.056 4.284 4.340 -0.000 0.000 0.236 10 R C 1.567 177.811 176.300 -0.093 0.000 1.141 10 R CA 1.771 57.767 56.100 -0.174 0.000 1.001 10 R CB -0.685 29.553 30.300 -0.103 0.000 0.866 10 R HN 0.418 nan 8.270 nan 0.000 0.468 11 A N -0.737 122.030 122.820 -0.088 0.000 2.014 11 A HA 0.139 4.459 4.320 -0.000 0.000 0.210 11 A C 2.105 179.672 177.584 -0.029 0.000 1.188 11 A CA 0.506 52.517 52.037 -0.043 0.000 0.731 11 A CB -0.259 18.719 19.000 -0.037 0.000 0.858 11 A HN 0.326 nan 8.150 nan 0.000 0.464 12 R N -0.869 119.598 120.500 -0.055 0.000 2.073 12 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 12 R C 1.920 178.244 176.300 0.039 0.000 1.120 12 R CA 1.465 57.559 56.100 -0.011 0.000 0.967 12 R CB -0.417 29.866 30.300 -0.029 0.000 0.862 12 R HN 0.758 nan 8.270 nan 0.000 0.436 13 H N 0.057 119.011 119.070 -0.193 0.000 2.256 13 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 13 H C 2.073 177.337 175.328 -0.106 0.000 1.071 13 H CA 1.481 57.340 56.048 -0.314 0.000 1.280 13 H CB 0.102 29.614 29.762 -0.417 0.000 1.370 13 H HN 0.117 nan 8.280 nan 0.000 0.490 14 K N 0.772 121.213 120.400 0.068 0.000 2.077 14 K HA -0.247 4.073 4.320 -0.000 0.000 0.213 14 K C 2.291 178.911 176.600 0.033 0.000 1.051 14 K CA 1.274 57.584 56.287 0.037 0.000 0.929 14 K CB -0.090 32.421 32.500 0.018 0.000 0.715 14 K HN 0.109 nan 8.250 nan 0.000 0.451 15 K N 1.226 121.647 120.400 0.035 0.000 2.000 15 K HA -0.213 4.107 4.320 -0.000 0.000 0.218 15 K C 2.068 178.689 176.600 0.035 0.000 1.053 15 K CA 1.867 58.172 56.287 0.030 0.000 0.946 15 K CB -0.436 32.086 32.500 0.036 0.000 0.723 15 K HN 0.044 nan 8.250 nan 0.000 0.446 16 I N 0.988 121.605 120.570 0.078 0.000 2.113 16 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 16 I C 1.816 177.971 176.117 0.062 0.000 1.070 16 I CA 0.566 61.918 61.300 0.087 0.000 1.332 16 I CB -0.427 37.730 38.000 0.263 0.000 1.044 16 I HN 0.097 nan 8.210 nan 0.000 0.402 17 L N 1.189 122.471 121.223 0.099 0.000 3.168 17 L HA -0.047 4.293 4.340 -0.000 0.000 0.253 17 L C 1.294 178.163 176.870 -0.002 0.000 1.384 17 L CA 1.159 56.032 54.840 0.055 0.000 1.131 17 L CB -1.134 40.968 42.059 0.072 0.000 1.552 17 L HN 0.160 nan 8.230 nan 0.000 0.431 18 K N -0.911 119.469 120.400 -0.032 0.000 2.763 18 K HA 0.078 4.398 4.320 -0.000 0.000 0.207 18 K C 1.274 177.816 176.600 -0.096 0.000 1.532 18 K CA 0.618 56.876 56.287 -0.049 0.000 1.059 18 K CB 0.151 32.638 32.500 -0.023 0.000 1.854 18 K HN 0.522 nan 8.250 nan 0.000 0.497 19 Q N 0.432 120.178 119.800 -0.091 0.000 2.561 19 Q HA 0.048 4.388 4.340 -0.000 0.000 0.217 19 Q C 1.291 177.121 176.000 -0.282 0.000 0.980 19 Q CA 1.080 56.812 55.803 -0.118 0.000 0.927 19 Q CB -0.076 28.627 28.738 -0.058 0.000 0.980 19 Q HN 0.224 nan 8.270 nan 0.000 0.525 20 A N 1.304 123.923 122.820 -0.333 0.000 2.021 20 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 20 A C 0.835 177.972 177.584 -0.745 0.000 1.163 20 A CA 0.005 51.665 52.037 -0.627 0.000 0.676 20 A CB 0.118 18.956 19.000 -0.271 0.000 0.818 20 A HN 0.023 nan 8.150 nan 0.000 0.453 21 K N -0.042 120.143 120.400 -0.360 0.000 2.530 21 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 21 K C 1.110 177.583 176.600 -0.213 0.000 1.004 21 K CA 1.185 57.344 56.287 -0.213 0.000 1.071 21 K CB 0.097 32.533 32.500 -0.108 0.000 0.876 21 K HN 0.764 nan 8.250 nan 0.000 0.487 22 G N 2.465 111.230 108.800 -0.058 0.000 2.339 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 22 G C 0.209 175.280 174.900 0.285 0.000 1.015 22 G CA -0.377 44.779 45.100 0.093 0.000 0.635 22 G HN 0.566 nan 8.290 nan 0.000 0.499 23 Y N -0.404 119.934 120.300 0.063 0.000 2.240 23 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 23 Y C 0.802 176.784 175.900 0.138 0.000 1.326 23 Y CA -0.745 57.406 58.100 0.086 0.000 1.569 23 Y CB 0.404 38.898 38.460 0.056 0.000 1.426 23 Y HN 0.222 nan 8.280 nan 0.000 0.587 24 Y N -0.088 120.326 120.300 0.189 0.000 2.534 24 Y HA 0.558 5.108 4.550 -0.000 0.000 0.329 24 Y C 0.370 176.322 175.900 0.087 0.000 1.154 24 Y CA -0.348 57.813 58.100 0.102 0.000 1.192 24 Y CB 1.106 39.604 38.460 0.062 0.000 1.275 24 Y HN 0.823 nan 8.280 nan 0.000 0.491 25 G N 1.444 109.576 108.800 -1.114 0.000 2.698 25 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.233 25 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.233 25 G C 0.626 175.343 174.900 -0.305 0.000 1.352 25 G CA 0.090 44.691 45.100 -0.832 0.000 0.879 25 G HN 1.562 nan 8.290 nan 0.000 0.567 26 A N -0.609 122.087 122.820 -0.206 0.000 2.070 26 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 26 A C 2.266 179.817 177.584 -0.056 0.000 1.159 26 A CA 2.091 54.067 52.037 -0.100 0.000 0.656 26 A CB -0.336 18.617 19.000 -0.077 0.000 0.800 26 A HN 0.725 nan 8.150 nan 0.000 0.453 27 R N -0.246 120.227 120.500 -0.045 0.000 2.397 27 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 27 R C 0.769 177.095 176.300 0.044 0.000 1.102 27 R CA 1.067 57.186 56.100 0.032 0.000 1.040 27 R CB -0.105 30.254 30.300 0.098 0.000 0.844 27 R HN 0.515 nan 8.270 nan 0.000 0.478 28 S N -1.290 114.409 115.700 -0.001 0.000 2.649 28 S HA 0.106 4.576 4.470 -0.000 0.000 0.246 28 S C 1.145 175.732 174.600 -0.022 0.000 1.057 28 S CA -0.483 57.701 58.200 -0.026 0.000 1.051 28 S CB 0.702 63.904 63.200 0.002 0.000 1.018 28 S HN 0.405 nan 8.310 nan 0.000 0.569 29 R N 0.229 120.721 120.500 -0.014 0.000 2.302 29 R HA 0.357 4.697 4.340 -0.000 0.000 0.187 29 R C 0.208 176.515 176.300 0.012 0.000 0.904 29 R CA 0.120 56.219 56.100 -0.002 0.000 1.105 29 R CB -0.245 30.051 30.300 -0.008 0.000 1.239 29 R HN 0.100 nan 8.270 nan 0.000 0.620 30 V N 2.379 122.295 119.914 0.003 0.000 2.775 30 V HA -0.016 4.104 4.120 -0.000 0.000 0.299 30 V C 0.904 177.020 176.094 0.037 0.000 1.062 30 V CA -0.292 62.017 62.300 0.015 0.000 1.063 30 V CB 1.095 32.910 31.823 -0.013 0.000 0.994 30 V HN 0.218 nan 8.190 nan 0.000 0.483 31 Y N 4.211 124.450 120.300 -0.102 0.000 2.177 31 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 31 Y C 2.365 178.214 175.900 -0.084 0.000 1.117 31 Y CA 1.419 59.422 58.100 -0.162 0.000 1.114 31 Y CB -0.203 37.989 38.460 -0.447 0.000 1.017 31 Y HN 0.549 nan 8.280 nan 0.000 0.505 32 R N -0.080 120.175 120.500 -0.410 0.000 2.244 32 R HA -0.183 4.157 4.340 -0.000 0.000 0.252 32 R C 1.912 178.043 176.300 -0.283 0.000 1.177 32 R CA 1.865 57.693 56.100 -0.454 0.000 1.004 32 R CB -0.590 29.584 30.300 -0.210 0.000 0.873 32 R HN 0.510 nan 8.270 nan 0.000 0.469 33 V N -4.025 115.789 119.914 -0.168 0.000 2.627 33 V HA 0.242 4.362 4.120 -0.000 0.000 0.239 33 V C 2.205 178.285 176.094 -0.025 0.000 1.077 33 V CA 0.777 63.032 62.300 -0.075 0.000 1.103 33 V CB -0.902 30.892 31.823 -0.049 0.000 0.802 33 V HN 0.141 nan 8.190 nan 0.000 0.482 34 A N 0.379 123.189 122.820 -0.017 0.000 1.958 34 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 34 A C 2.063 179.667 177.584 0.033 0.000 1.178 34 A CA 2.510 54.564 52.037 0.029 0.000 0.642 34 A CB -0.986 18.034 19.000 0.035 0.000 0.816 34 A HN 0.672 nan 8.150 nan 0.000 0.453 35 F N 0.606 120.436 119.950 -0.201 0.000 2.031 35 F HA -0.229 4.298 4.527 -0.000 0.000 0.295 35 F C 2.644 178.375 175.800 -0.114 0.000 1.133 35 F CA 2.413 60.295 58.000 -0.198 0.000 1.188 35 F CB -0.626 38.079 39.000 -0.492 0.000 0.974 35 F HN 0.337 nan 8.300 nan 0.000 0.473 36 Q N 0.211 120.137 119.800 0.211 0.000 2.248 36 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 36 Q C 2.322 178.329 176.000 0.012 0.000 0.984 36 Q CA 1.182 57.049 55.803 0.106 0.000 0.875 36 Q CB -0.587 28.178 28.738 0.047 0.000 0.910 36 Q HN 0.578 nan 8.270 nan 0.000 0.433 37 A N 0.610 123.454 122.820 0.041 0.000 1.858 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 37 A C 2.360 180.013 177.584 0.116 0.000 1.190 37 A CA 1.466 53.566 52.037 0.105 0.000 0.617 37 A CB -0.786 18.361 19.000 0.246 0.000 0.827 37 A HN 0.200 nan 8.150 nan 0.000 0.443 38 V N 0.821 120.779 119.914 0.073 0.000 2.237 38 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 38 V C 2.461 178.512 176.094 -0.071 0.000 1.046 38 V CA 1.797 64.115 62.300 0.030 0.000 1.007 38 V CB -0.756 31.013 31.823 -0.089 0.000 0.638 38 V HN 0.522 nan 8.190 nan 0.000 0.445 39 I N -0.125 120.334 120.570 -0.184 0.000 2.130 39 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 39 I C 2.559 178.594 176.117 -0.137 0.000 1.023 39 I CA 1.994 63.191 61.300 -0.172 0.000 1.293 39 I CB -1.429 36.486 38.000 -0.143 0.000 1.001 39 I HN 0.339 nan 8.210 nan 0.000 0.407 40 K N 0.721 121.025 120.400 -0.161 0.000 2.020 40 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 40 K C 2.182 178.608 176.600 -0.289 0.000 1.050 40 K CA 1.899 58.003 56.287 -0.304 0.000 0.929 40 K CB -0.565 31.731 32.500 -0.339 0.000 0.714 40 K HN 0.406 nan 8.250 nan 0.000 0.443 41 A N 0.348 123.104 122.820 -0.106 0.000 1.883 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 41 A C 2.442 180.061 177.584 0.058 0.000 1.186 41 A CA 2.337 54.396 52.037 0.038 0.000 0.624 41 A CB -1.193 17.862 19.000 0.092 0.000 0.822 41 A HN 0.451 nan 8.150 nan 0.000 0.444 42 G N -1.125 107.682 108.800 0.013 0.000 2.462 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 42 G C 1.600 176.533 174.900 0.054 0.000 1.121 42 G CA 1.112 46.230 45.100 0.030 0.000 0.758 42 G HN 0.683 nan 8.290 nan 0.000 0.559 43 Q N -1.044 118.754 119.800 -0.004 0.000 2.089 43 Q HA 0.077 4.417 4.340 -0.000 0.000 0.195 43 Q C 2.242 178.329 176.000 0.146 0.000 0.963 43 Q CA 0.588 56.393 55.803 0.003 0.000 0.834 43 Q CB -0.213 28.455 28.738 -0.117 0.000 0.906 43 Q HN 0.659 nan 8.270 nan 0.000 0.452 44 Y N 0.801 121.117 120.300 0.027 0.000 2.097 44 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 44 Y C 2.590 178.512 175.900 0.037 0.000 1.152 44 Y CA 0.354 58.465 58.100 0.017 0.000 1.136 44 Y CB -0.134 38.315 38.460 -0.018 0.000 0.975 44 Y HN 0.222 nan 8.280 nan 0.000 0.498 45 A N -0.061 122.892 122.820 0.220 0.000 1.859 45 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 45 A C 1.948 179.608 177.584 0.127 0.000 1.198 45 A CA 1.977 54.092 52.037 0.130 0.000 0.629 45 A CB -1.613 17.453 19.000 0.110 0.000 0.830 45 A HN 0.638 nan 8.150 nan 0.000 0.446 46 Y N 0.200 120.528 120.300 0.046 0.000 2.014 46 Y HA -0.317 4.233 4.550 -0.000 0.000 0.272 46 Y C 2.639 178.557 175.900 0.030 0.000 1.164 46 Y CA 2.675 60.794 58.100 0.032 0.000 1.114 46 Y CB -0.315 38.161 38.460 0.026 0.000 0.961 46 Y HN 0.300 nan 8.280 nan 0.000 0.489 47 R N 0.208 120.927 120.500 0.364 0.000 2.170 47 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 47 R C 1.045 177.388 176.300 0.071 0.000 1.145 47 R CA 2.117 58.355 56.100 0.229 0.000 0.984 47 R CB -0.372 30.053 30.300 0.207 0.000 0.869 47 R HN 0.472 nan 8.270 nan 0.000 0.455 48 D N -0.683 119.741 120.400 0.040 0.000 2.271 48 D HA -0.039 4.601 4.640 -0.000 0.000 0.206 48 D C 1.747 178.006 176.300 -0.068 0.000 0.967 48 D CA 0.433 54.413 54.000 -0.034 0.000 0.867 48 D CB -0.124 40.650 40.800 -0.043 0.000 0.960 48 D HN 0.068 nan 8.370 nan 0.000 0.509 49 R N 0.646 121.098 120.500 -0.081 0.000 2.139 49 R HA -0.065 4.274 4.340 -0.000 0.000 0.243 49 R C 1.667 177.896 176.300 -0.118 0.000 1.145 49 R CA 1.264 57.294 56.100 -0.116 0.000 0.976 49 R CB 0.118 30.295 30.300 -0.205 0.000 0.866 49 R HN -0.009 nan 8.270 nan 0.000 0.449 50 R N -0.793 119.634 120.500 -0.122 0.000 2.140 50 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 50 R C 2.177 178.431 176.300 -0.076 0.000 1.059 50 R CA 0.916 56.962 56.100 -0.090 0.000 1.000 50 R CB -0.113 30.143 30.300 -0.074 0.000 0.910 50 R HN 0.292 nan 8.270 nan 0.000 0.455 51 Q N 0.361 120.109 119.800 -0.086 0.000 2.096 51 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 51 Q C 2.045 177.944 176.000 -0.168 0.000 0.982 51 Q CA 1.534 57.270 55.803 -0.113 0.000 0.850 51 Q CB -0.226 28.442 28.738 -0.118 0.000 0.901 51 Q HN 0.272 nan 8.270 nan 0.000 0.422 52 R N 1.605 122.000 120.500 -0.175 0.000 2.143 52 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 52 R C 1.991 178.162 176.300 -0.215 0.000 1.126 52 R CA 2.267 58.218 56.100 -0.248 0.000 0.927 52 R CB -0.127 30.099 30.300 -0.124 0.000 0.860 52 R HN 0.134 nan 8.270 nan 0.000 0.433 53 K N 0.036 120.397 120.400 -0.065 0.000 2.015 53 K HA -0.239 4.081 4.320 -0.000 0.000 0.220 53 K C 2.369 178.930 176.600 -0.064 0.000 1.055 53 K CA 2.441 58.734 56.287 0.009 0.000 0.951 53 K CB -0.399 32.119 32.500 0.031 0.000 0.725 53 K HN 0.289 nan 8.250 nan 0.000 0.449 54 R N 1.265 121.714 120.500 -0.085 0.000 2.115 54 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 54 R C 2.605 178.796 176.300 -0.182 0.000 1.133 54 R CA 2.112 58.153 56.100 -0.098 0.000 0.935 54 R CB -0.543 29.705 30.300 -0.087 0.000 0.853 54 R HN 0.357 nan 8.270 nan 0.000 0.433 55 Q N 0.054 119.695 119.800 -0.265 0.000 1.943 55 Q HA -0.250 4.090 4.340 -0.000 0.000 0.213 55 Q C 2.110 177.858 176.000 -0.420 0.000 1.017 55 Q CA 2.309 57.893 55.803 -0.365 0.000 0.874 55 Q CB -0.542 27.881 28.738 -0.525 0.000 0.960 55 Q HN 0.354 nan 8.270 nan 0.000 0.417 56 F N 0.481 120.108 119.950 -0.537 0.000 2.147 56 F HA -0.293 4.234 4.527 -0.000 0.000 0.301 56 F C 2.740 177.714 175.800 -1.377 0.000 1.084 56 F CA 0.929 58.287 58.000 -1.071 0.000 1.268 56 F CB -0.170 38.094 39.000 -1.225 0.000 1.009 56 F HN 0.118 nan 8.300 nan 0.000 0.486 57 R N 0.340 120.484 120.500 -0.593 0.000 2.127 57 R HA -0.240 4.100 4.340 -0.000 0.000 0.228 57 R C 2.173 178.450 176.300 -0.038 0.000 1.125 57 R CA 2.185 58.227 56.100 -0.096 0.000 0.904 57 R CB -0.709 29.628 30.300 0.061 0.000 0.831 57 R HN 0.212 nan 8.270 nan 0.000 0.431 58 Q N 0.582 120.327 119.800 -0.091 0.000 2.173 58 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 58 Q C 1.984 177.926 176.000 -0.098 0.000 0.989 58 Q CA 1.343 57.094 55.803 -0.086 0.000 0.872 58 Q CB -0.342 28.335 28.738 -0.102 0.000 0.909 58 Q HN 0.330 nan 8.270 nan 0.000 0.420 59 L N -0.496 120.622 121.223 -0.174 0.000 1.955 59 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 59 L C 1.681 178.525 176.870 -0.042 0.000 1.072 59 L CA 2.019 56.764 54.840 -0.159 0.000 0.755 59 L CB -0.977 40.939 42.059 -0.237 0.000 0.888 59 L HN 0.441 nan 8.230 nan 0.000 0.432 60 W N 0.658 121.984 121.300 0.043 0.000 2.301 60 W HA -0.267 4.393 4.660 -0.000 0.000 0.325 60 W C 2.789 179.306 176.519 -0.003 0.000 1.250 60 W CA 1.206 58.559 57.345 0.014 0.000 1.261 60 W CB -1.346 28.131 29.460 0.029 0.000 1.157 60 W HN 0.231 nan 8.180 nan 0.000 0.473 61 I N 0.624 121.329 120.570 0.225 0.000 2.236 61 I HA -0.354 3.816 4.170 -0.000 0.000 0.249 61 I C 2.572 178.658 176.117 -0.051 0.000 1.102 61 I CA 1.626 62.935 61.300 0.014 0.000 1.365 61 I CB -0.957 36.930 38.000 -0.189 0.000 1.051 61 I HN -0.126 nan 8.210 nan 0.000 0.420 62 A N 1.591 124.393 122.820 -0.029 0.000 1.948 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 62 A C 2.308 179.888 177.584 -0.005 0.000 1.177 62 A CA 2.313 54.328 52.037 -0.037 0.000 0.636 62 A CB -0.507 18.469 19.000 -0.039 0.000 0.815 62 A HN 0.560 nan 8.150 nan 0.000 0.449 63 R N -1.258 119.256 120.500 0.023 0.000 2.146 63 R HA 0.270 4.610 4.340 -0.000 0.000 0.206 63 R C 1.675 177.985 176.300 0.017 0.000 1.049 63 R CA 0.501 56.603 56.100 0.004 0.000 1.029 63 R CB -0.459 29.830 30.300 -0.018 0.000 0.949 63 R HN 0.293 nan 8.270 nan 0.000 0.471 64 I N 2.630 123.259 120.570 0.097 0.000 2.236 64 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 64 I C 1.847 178.171 176.117 0.345 0.000 1.102 64 I CA 1.727 63.155 61.300 0.214 0.000 1.365 64 I CB -1.246 36.991 38.000 0.396 0.000 1.051 64 I HN 0.331 nan 8.210 nan 0.000 0.420 65 N N 1.061 119.942 118.700 0.302 0.000 2.220 65 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 65 N C 1.875 177.484 175.510 0.166 0.000 1.023 65 N CA 1.473 54.721 53.050 0.331 0.000 0.856 65 N CB -0.160 38.467 38.487 0.233 0.000 0.997 65 N HN 0.201 nan 8.380 nan 0.000 0.429 66 A N 0.540 123.408 122.820 0.081 0.000 1.958 66 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 66 A C 2.287 179.885 177.584 0.025 0.000 1.178 66 A CA 2.202 54.261 52.037 0.036 0.000 0.642 66 A CB -1.322 17.680 19.000 0.003 0.000 0.816 66 A HN 0.520 nan 8.150 nan 0.000 0.453 67 A N -0.327 122.492 122.820 -0.002 0.000 1.823 67 A HA 0.248 4.568 4.320 -0.000 0.000 0.214 67 A C 2.557 180.201 177.584 0.100 0.000 1.225 67 A CA 2.073 54.092 52.037 -0.029 0.000 0.604 67 A CB -1.400 17.408 19.000 -0.320 0.000 0.878 67 A HN 1.267 nan 8.150 nan 0.000 0.450 68 A N -0.420 122.518 122.820 0.196 0.000 2.042 68 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 68 A C 2.096 179.703 177.584 0.037 0.000 1.167 68 A CA 2.475 54.544 52.037 0.053 0.000 0.649 68 A CB -0.556 18.317 19.000 -0.211 0.000 0.809 68 A HN 0.554 nan 8.150 nan 0.000 0.457 69 R N 0.683 121.230 120.500 0.077 0.000 2.147 69 R HA -0.247 4.093 4.340 -0.000 0.000 0.225 69 R C 2.358 178.681 176.300 0.040 0.000 1.120 69 R CA 2.613 58.752 56.100 0.065 0.000 0.891 69 R CB -1.006 29.335 30.300 0.067 0.000 0.822 69 R HN 0.603 nan 8.270 nan 0.000 0.433 70 Q N 0.295 120.116 119.800 0.034 0.000 2.248 70 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 70 Q C 1.534 177.546 176.000 0.021 0.000 0.984 70 Q CA 2.114 57.931 55.803 0.024 0.000 0.875 70 Q CB -0.854 27.896 28.738 0.019 0.000 0.910 70 Q HN 0.632 nan 8.270 nan 0.000 0.433 71 N N 0.637 119.353 118.700 0.026 0.000 2.006 71 N HA -0.093 4.647 4.740 -0.000 0.000 0.196 71 N C 0.958 176.463 175.510 -0.008 0.000 1.070 71 N CA 2.443 55.499 53.050 0.011 0.000 0.859 71 N CB -0.429 38.061 38.487 0.004 0.000 1.060 71 N HN 0.422 nan 8.380 nan 0.000 0.424 72 G N -1.296 107.493 108.800 -0.019 0.000 4.755 72 G HA2 0.235 4.195 3.960 -0.000 0.000 0.220 72 G HA3 0.235 4.195 3.960 -0.000 0.000 0.220 72 G C -1.048 173.844 174.900 -0.013 0.000 0.675 72 G CA -0.010 45.081 45.100 -0.015 0.000 1.040 72 G HN 0.466 nan 8.290 nan 0.000 0.727 73 I N 1.582 122.146 120.570 -0.010 0.000 2.722 73 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 73 I C 0.022 176.182 176.117 0.072 0.000 1.267 73 I CA -0.715 60.596 61.300 0.019 0.000 1.036 73 I CB 2.032 40.030 38.000 -0.003 0.000 1.281 73 I HN 0.246 nan 8.210 nan 0.000 0.423 74 S N 5.837 121.602 115.700 0.108 0.000 2.603 74 S HA 0.224 4.694 4.470 -0.000 0.000 0.268 74 S C 1.041 175.792 174.600 0.253 0.000 1.317 74 S CA 0.093 58.390 58.200 0.161 0.000 1.012 74 S CB 0.582 63.861 63.200 0.131 0.000 0.926 74 S HN 0.737 nan 8.310 nan 0.000 0.539 75 Y N 2.983 123.397 120.300 0.189 0.000 2.014 75 Y HA -0.201 4.349 4.550 -0.000 0.000 0.270 75 Y C 2.623 178.625 175.900 0.170 0.000 1.145 75 Y CA 2.675 60.923 58.100 0.247 0.000 1.106 75 Y CB -1.204 37.362 38.460 0.178 0.000 0.968 75 Y HN 0.795 nan 8.280 nan 0.000 0.484 76 S N 0.210 116.032 115.700 0.204 0.000 2.414 76 S HA -0.358 4.112 4.470 -0.000 0.000 0.241 76 S C 1.792 176.358 174.600 -0.057 0.000 1.079 76 S CA 2.304 60.539 58.200 0.058 0.000 1.087 76 S CB -0.460 62.818 63.200 0.130 0.000 0.927 76 S HN 0.464 nan 8.310 nan 0.000 0.456 77 K N 0.126 120.533 120.400 0.012 0.000 2.098 77 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 77 K C 1.805 178.412 176.600 0.012 0.000 1.051 77 K CA 0.818 57.111 56.287 0.010 0.000 0.957 77 K CB -0.350 32.180 32.500 0.049 0.000 0.738 77 K HN 0.402 nan 8.250 nan 0.000 0.447 78 F N 1.691 121.576 119.950 -0.110 0.000 2.011 78 F HA -0.295 4.232 4.527 -0.000 0.000 0.296 78 F C 2.072 177.761 175.800 -0.184 0.000 1.144 78 F CA 1.179 59.106 58.000 -0.121 0.000 1.185 78 F CB -0.141 38.821 39.000 -0.064 0.000 0.961 78 F HN -0.057 nan 8.300 nan 0.000 0.485 79 I N 1.538 121.623 120.570 -0.809 0.000 2.248 79 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 79 I C 0.979 176.800 176.117 -0.492 0.000 1.107 79 I CA 1.494 62.257 61.300 -0.895 0.000 1.373 79 I CB -1.482 35.920 38.000 -0.997 0.000 1.055 79 I HN 0.382 nan 8.210 nan 0.000 0.418 80 N N 0.089 118.593 118.700 -0.327 0.000 2.453 80 N HA 0.059 4.799 4.740 -0.000 0.000 0.253 80 N C 1.215 176.637 175.510 -0.146 0.000 1.252 80 N CA 1.025 53.966 53.050 -0.181 0.000 0.917 80 N CB 0.810 39.233 38.487 -0.108 0.000 1.117 80 N HN 0.396 nan 8.380 nan 0.000 0.442 81 G N 2.042 110.780 108.800 -0.103 0.000 2.412 81 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 81 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 81 G C 0.977 175.821 174.900 -0.093 0.000 1.038 81 G CA 0.699 45.754 45.100 -0.075 0.000 0.628 81 G HN 0.524 nan 8.290 nan 0.000 0.531 82 L N -0.098 121.030 121.223 -0.157 0.000 1.961 82 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 82 L C 2.771 179.566 176.870 -0.126 0.000 1.072 82 L CA 2.286 57.022 54.840 -0.174 0.000 0.749 82 L CB -0.420 41.437 42.059 -0.338 0.000 0.889 82 L HN 0.292 nan 8.230 nan 0.000 0.432 83 K N -0.150 120.169 120.400 -0.134 0.000 2.288 83 K HA -0.167 4.153 4.320 -0.000 0.000 0.201 83 K C 2.064 178.624 176.600 -0.068 0.000 1.048 83 K CA 0.814 57.046 56.287 -0.092 0.000 0.956 83 K CB 0.129 32.575 32.500 -0.090 0.000 0.746 83 K HN 0.064 nan 8.250 nan 0.000 0.461 84 K N -0.023 120.335 120.400 -0.070 0.000 2.167 84 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 84 K C -0.146 176.429 176.600 -0.042 0.000 1.052 84 K CA 0.590 56.847 56.287 -0.050 0.000 0.956 84 K CB 0.141 32.612 32.500 -0.048 0.000 0.735 84 K HN 0.088 nan 8.250 nan 0.000 0.451 85 A N 1.247 124.039 122.820 -0.047 0.000 2.437 85 A HA 0.198 4.518 4.320 -0.000 0.000 0.303 85 A C 0.018 177.582 177.584 -0.033 0.000 1.324 85 A CA 0.012 52.027 52.037 -0.036 0.000 0.983 85 A CB -0.033 18.946 19.000 -0.035 0.000 1.142 85 A HN 0.337 nan 8.150 nan 0.000 0.541 86 S N 1.122 116.806 115.700 -0.027 0.000 3.425 86 S HA -0.215 4.255 4.470 -0.000 0.000 0.377 86 S C 1.264 175.848 174.600 -0.027 0.000 0.989 86 S CA 0.687 58.873 58.200 -0.023 0.000 1.183 86 S CB -2.112 61.077 63.200 -0.019 0.000 0.908 86 S HN 1.803 nan 8.310 nan 0.000 0.472 87 V N -1.413 118.482 119.914 -0.032 0.000 0.683 87 V HA -0.410 3.710 4.120 -0.000 0.000 0.092 87 V C 0.593 176.661 176.094 -0.043 0.000 0.907 87 V CA 1.848 64.126 62.300 -0.036 0.000 3.123 87 V CB -1.264 30.542 31.823 -0.028 0.000 0.264 87 V HN 1.341 nan 8.190 nan 0.000 0.215 88 E N 0.081 120.260 120.200 -0.035 0.000 7.423 88 E HA -0.192 4.158 4.350 -0.000 0.000 0.390 88 E C -0.176 176.397 176.600 -0.045 0.000 0.628 88 E CA 1.004 57.383 56.400 -0.035 0.000 1.042 88 E CB -0.620 29.059 29.700 -0.035 0.000 0.940 88 E HN 0.703 nan 8.360 nan 0.000 0.271 89 I N 3.486 124.033 120.570 -0.038 0.000 3.025 89 I HA 0.027 4.197 4.170 -0.000 0.000 0.236 89 I C 1.611 177.703 176.117 -0.043 0.000 1.063 89 I CA 1.304 62.578 61.300 -0.044 0.000 1.476 89 I CB -1.553 36.424 38.000 -0.038 0.000 1.331 89 I HN 0.740 nan 8.210 nan 0.000 0.457 90 D N 0.331 120.711 120.400 -0.033 0.000 3.006 90 D HA -0.251 4.389 4.640 -0.000 0.000 0.208 90 D C 0.708 176.976 176.300 -0.052 0.000 1.116 90 D CA 1.463 55.449 54.000 -0.025 0.000 0.998 90 D CB -0.482 40.325 40.800 0.012 0.000 1.124 90 D HN 0.343 nan 8.370 nan 0.000 0.413 91 R N -1.188 119.272 120.500 -0.068 0.000 3.541 91 R HA -0.333 4.007 4.340 -0.000 0.000 0.594 91 R C 0.485 176.723 176.300 -0.104 0.000 0.241 91 R CA 1.894 57.933 56.100 -0.101 0.000 1.834 91 R CB -0.279 29.926 30.300 -0.159 0.000 0.914 91 R HN 0.212 nan 8.270 nan 0.000 0.604 92 K N -0.077 120.229 120.400 -0.157 0.000 2.313 92 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 92 K C 1.863 178.225 176.600 -0.395 0.000 1.061 92 K CA 0.996 57.221 56.287 -0.104 0.000 0.980 92 K CB 0.090 32.637 32.500 0.078 0.000 0.888 92 K HN 0.500 nan 8.250 nan 0.000 0.502 93 I N 0.854 120.890 120.570 -0.890 0.000 2.277 93 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 93 I C 1.404 177.127 176.117 -0.656 0.000 1.094 93 I CA 0.965 61.362 61.300 -1.506 0.000 1.393 93 I CB 0.150 37.063 38.000 -1.812 0.000 1.078 93 I HN 0.050 nan 8.210 nan 0.000 0.417 94 L N 1.589 122.569 121.223 -0.405 0.000 2.349 94 L HA -0.117 4.223 4.340 -0.000 0.000 0.220 94 L C 2.586 179.387 176.870 -0.115 0.000 1.130 94 L CA 1.643 56.362 54.840 -0.201 0.000 0.791 94 L CB -1.958 40.022 42.059 -0.131 0.000 0.918 94 L HN 0.390 nan 8.230 nan 0.000 0.444 95 A N 0.408 123.159 122.820 -0.114 0.000 2.263 95 A HA -0.157 4.163 4.320 -0.000 0.000 0.205 95 A C 1.673 179.228 177.584 -0.048 0.000 1.226 95 A CA 0.900 52.951 52.037 0.023 0.000 0.810 95 A CB -0.828 18.239 19.000 0.112 0.000 0.784 95 A HN 0.598 nan 8.150 nan 0.000 0.486 96 D N 0.192 120.528 120.400 -0.106 0.000 2.350 96 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 96 D C 1.451 177.707 176.300 -0.073 0.000 0.968 96 D CA 0.971 54.908 54.000 -0.105 0.000 0.894 96 D CB -0.719 40.018 40.800 -0.105 0.000 0.909 96 D HN 0.661 nan 8.370 nan 0.000 0.520 97 I N -3.042 117.522 120.570 -0.010 0.000 2.953 97 I HA -0.044 4.126 4.170 -0.000 0.000 0.271 97 I C 1.931 178.055 176.117 0.011 0.000 1.286 97 I CA 0.883 62.218 61.300 0.057 0.000 1.449 97 I CB -0.388 37.680 38.000 0.113 0.000 1.086 97 I HN 0.079 nan 8.210 nan 0.000 0.483 98 A N 0.920 123.618 122.820 -0.204 0.000 2.072 98 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 98 A C 2.234 179.650 177.584 -0.279 0.000 1.156 98 A CA 1.069 52.776 52.037 -0.550 0.000 0.701 98 A CB -0.370 17.883 19.000 -1.244 0.000 0.816 98 A HN 0.339 nan 8.150 nan 0.000 0.458 99 V N -1.160 118.642 119.914 -0.187 0.000 2.339 99 V HA 0.093 4.213 4.120 -0.000 0.000 0.234 99 V C 1.075 177.158 176.094 -0.018 0.000 1.053 99 V CA 0.565 62.764 62.300 -0.169 0.000 1.042 99 V CB -0.627 31.017 31.823 -0.299 0.000 0.678 99 V HN 0.479 nan 8.190 nan 0.000 0.475 100 F N 0.761 120.689 119.950 -0.037 0.000 2.389 100 F HA 0.263 4.790 4.527 -0.000 0.000 0.337 100 F C 0.858 176.653 175.800 -0.008 0.000 1.112 100 F CA 0.114 58.103 58.000 -0.018 0.000 1.192 100 F CB 0.686 39.678 39.000 -0.014 0.000 1.185 100 F HN 0.315 nan 8.300 nan 0.000 0.552 101 D N 2.345 122.867 120.400 0.204 0.000 2.746 101 D HA -0.202 4.438 4.640 -0.000 0.000 0.241 101 D C 0.949 177.317 176.300 0.114 0.000 1.140 101 D CA 0.556 54.623 54.000 0.111 0.000 0.707 101 D CB -0.524 40.333 40.800 0.094 0.000 1.034 101 D HN 0.633 nan 8.370 nan 0.000 0.423 102 K N -0.315 120.148 120.400 0.105 0.000 2.160 102 K HA -0.154 4.166 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 1.570 57.915 56.287 0.097 0.000 0.930 102 K CB 0.073 32.617 32.500 0.073 0.000 0.720 102 K HN 0.298 nan 8.250 nan 0.000 0.450 103 V N 1.567 121.533 119.914 0.087 0.000 2.324 103 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 103 V C 1.519 177.668 176.094 0.092 0.000 1.060 103 V CA 1.573 63.916 62.300 0.072 0.000 1.042 103 V CB -0.801 31.050 31.823 0.047 0.000 0.650 103 V HN 0.348 nan 8.190 nan 0.000 0.450 104 A N -1.515 121.370 122.820 0.109 0.000 2.387 104 A HA 0.353 4.673 4.320 -0.000 0.000 0.251 104 A C 1.005 178.736 177.584 0.245 0.000 1.113 104 A CA 0.470 52.586 52.037 0.132 0.000 0.794 104 A CB -0.300 18.774 19.000 0.124 0.000 1.069 104 A HN 0.869 nan 8.150 nan 0.000 0.506 105 F N -1.228 118.737 119.950 0.025 0.000 2.571 105 F HA -0.370 4.157 4.527 -0.000 0.000 0.671 105 F C 1.643 177.433 175.800 -0.016 0.000 0.488 105 F CA 3.057 61.073 58.000 0.026 0.000 0.731 105 F CB -1.766 37.245 39.000 0.019 0.000 1.619 105 F HN 0.597 nan 8.300 nan 0.000 0.262 106 T N 1.237 115.783 114.554 -0.014 0.000 2.760 106 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 106 T C 1.938 176.517 174.700 -0.201 0.000 1.047 106 T CA 2.136 64.147 62.100 -0.148 0.000 1.139 106 T CB -0.848 68.029 68.868 0.015 0.000 0.855 106 T HN 0.744 nan 8.240 nan 0.000 0.471 107 A N 1.154 123.906 122.820 -0.114 0.000 1.854 107 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 107 A C 2.188 179.703 177.584 -0.114 0.000 1.192 107 A CA 1.105 53.092 52.037 -0.084 0.000 0.611 107 A CB -0.849 18.133 19.000 -0.030 0.000 0.832 107 A HN 0.375 nan 8.150 nan 0.000 0.442 108 L N -0.054 121.097 121.223 -0.121 0.000 2.051 108 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 108 L C 2.540 179.358 176.870 -0.086 0.000 1.076 108 L CA 1.709 56.508 54.840 -0.068 0.000 0.758 108 L CB -0.939 41.120 42.059 0.001 0.000 0.890 108 L HN 0.237 nan 8.230 nan 0.000 0.433 109 V N -0.561 119.145 119.914 -0.348 0.000 2.231 109 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 109 V C 2.603 178.613 176.094 -0.140 0.000 1.054 109 V CA 2.106 64.181 62.300 -0.376 0.000 1.015 109 V CB -0.648 30.820 31.823 -0.593 0.000 0.638 109 V HN 0.483 nan 8.190 nan 0.000 0.444 110 E N 1.048 121.169 120.200 -0.132 0.000 2.033 110 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 110 E C 2.065 178.641 176.600 -0.039 0.000 1.011 110 E CA 2.162 58.520 56.400 -0.071 0.000 0.815 110 E CB -0.524 29.139 29.700 -0.062 0.000 0.755 110 E HN 0.515 nan 8.360 nan 0.000 0.451 111 K N 0.363 120.742 120.400 -0.035 0.000 2.077 111 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 111 K C 1.860 178.456 176.600 -0.006 0.000 1.051 111 K CA 2.317 58.594 56.287 -0.018 0.000 0.929 111 K CB -0.946 31.545 32.500 -0.014 0.000 0.715 111 K HN 0.198 nan 8.250 nan 0.000 0.451 112 A N 0.572 123.402 122.820 0.016 0.000 1.832 112 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 112 A C 1.983 179.580 177.584 0.021 0.000 1.204 112 A CA 1.867 53.923 52.037 0.032 0.000 0.606 112 A CB -0.648 18.427 19.000 0.124 0.000 0.849 112 A HN 0.410 nan 8.150 nan 0.000 0.445 113 K N -0.330 120.083 120.400 0.021 0.000 2.066 113 K HA -0.311 4.009 4.320 -0.000 0.000 0.221 113 K C 2.259 178.858 176.600 -0.002 0.000 1.056 113 K CA 1.856 58.146 56.287 0.005 0.000 0.950 113 K CB -0.491 31.999 32.500 -0.018 0.000 0.726 113 K HN 0.483 nan 8.250 nan 0.000 0.456 114 A N 1.082 123.897 122.820 -0.009 0.000 1.873 114 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 114 A C 2.400 179.979 177.584 -0.009 0.000 1.186 114 A CA 1.881 53.912 52.037 -0.010 0.000 0.616 114 A CB -0.849 18.144 19.000 -0.012 0.000 0.823 114 A HN 0.398 nan 8.150 nan 0.000 0.442 115 A N -0.550 122.264 122.820 -0.010 0.000 1.927 115 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 115 A C 2.050 179.627 177.584 -0.013 0.000 1.185 115 A CA 1.975 54.004 52.037 -0.013 0.000 0.639 115 A CB -0.602 18.387 19.000 -0.018 0.000 0.820 115 A HN 0.444 nan 8.150 nan 0.000 0.451 116 L N -0.794 120.423 121.223 -0.009 0.000 2.240 116 L HA 0.164 4.504 4.340 -0.000 0.000 0.211 116 L C 1.900 178.766 176.870 -0.006 0.000 1.106 116 L CA 0.868 55.703 54.840 -0.009 0.000 0.793 116 L CB -0.750 41.307 42.059 -0.004 0.000 0.927 116 L HN 0.401 nan 8.230 nan 0.000 0.446 117 A N 0.000 122.817 122.820 -0.004 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