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 3i1t_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 R N -0.078 120.419 120.500 -0.005 0.000 2.271 2 R HA 0.825 5.165 4.340 -0.000 0.000 0.175 2 R C -0.400 175.896 176.300 -0.007 0.000 1.055 2 R CA -0.390 55.707 56.100 -0.006 0.000 1.336 2 R CB 0.507 30.803 30.300 -0.007 0.000 1.733 2 R HN 0.632 nan 8.270 nan 0.000 0.565 3 V N -0.218 119.691 119.914 -0.009 0.000 3.264 3 V HA 0.109 4.229 4.120 -0.000 0.000 0.294 3 V C -0.191 175.894 176.094 -0.015 0.000 1.429 3 V CA -0.602 61.691 62.300 -0.011 0.000 1.053 3 V CB 2.229 34.046 31.823 -0.010 0.000 1.128 3 V HN 0.706 nan 8.190 nan 0.000 0.452 4 K N 1.734 122.123 120.400 -0.017 0.000 2.079 4 K HA 0.362 4.682 4.320 -0.000 0.000 0.214 4 K C -0.207 176.375 176.600 -0.030 0.000 1.024 4 K CA 0.783 57.057 56.287 -0.022 0.000 0.948 4 K CB 0.146 32.633 32.500 -0.021 0.000 0.830 4 K HN 0.644 nan 8.250 nan 0.000 0.452 5 R N -0.354 120.126 120.500 -0.034 0.000 2.926 5 R HA -0.120 4.220 4.340 -0.000 0.000 0.276 5 R C -0.079 176.182 176.300 -0.065 0.000 0.997 5 R CA 0.034 56.104 56.100 -0.050 0.000 0.652 5 R CB -1.877 28.392 30.300 -0.051 0.000 1.413 5 R HN 0.763 nan 8.270 nan 0.000 0.405 6 G N -0.501 108.264 108.800 -0.058 0.000 3.121 6 G HA2 0.140 4.100 3.960 -0.000 0.000 0.133 6 G HA3 0.140 4.100 3.960 -0.000 0.000 0.133 6 G C 0.542 175.412 174.900 -0.051 0.000 1.398 6 G CA 0.011 45.074 45.100 -0.061 0.000 1.037 6 G HN 0.476 nan 8.290 nan 0.000 0.644 7 V N -0.092 119.801 119.914 -0.035 0.000 3.590 7 V HA 0.456 4.576 4.120 -0.000 0.000 0.272 7 V C 1.117 177.198 176.094 -0.022 0.000 1.233 7 V CA 1.046 63.331 62.300 -0.025 0.000 1.182 7 V CB -0.304 31.508 31.823 -0.018 0.000 0.901 7 V HN 0.423 nan 8.190 nan 0.000 0.485 8 I N -0.886 119.667 120.570 -0.028 0.000 3.114 8 I HA 0.706 4.876 4.170 -0.000 0.000 0.326 8 I C 0.611 176.707 176.117 -0.035 0.000 1.510 8 I CA 0.510 61.797 61.300 -0.021 0.000 0.918 8 I CB 0.369 38.359 38.000 -0.016 0.000 1.561 8 I HN 0.288 nan 8.210 nan 0.000 0.565 9 A N 1.758 124.545 122.820 -0.055 0.000 1.770 9 A HA 0.217 4.537 4.320 -0.000 0.000 0.169 9 A C 1.542 179.051 177.584 -0.124 0.000 1.750 9 A CA 0.188 52.160 52.037 -0.108 0.000 1.687 9 A CB -0.173 18.738 19.000 -0.148 0.000 1.516 9 A HN 0.376 nan 8.150 nan 0.000 0.956 10 R N 1.003 121.408 120.500 -0.158 0.000 2.397 10 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 10 R C 1.581 177.877 176.300 -0.006 0.000 1.102 10 R CA 1.532 57.567 56.100 -0.109 0.000 1.040 10 R CB -0.532 29.707 30.300 -0.101 0.000 0.844 10 R HN 0.444 nan 8.270 nan 0.000 0.478 11 A N 2.871 125.682 122.820 -0.015 0.000 1.834 11 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 11 A C 2.102 179.699 177.584 0.022 0.000 1.203 11 A CA 1.684 53.722 52.037 0.002 0.000 0.621 11 A CB -0.496 18.500 19.000 -0.006 0.000 0.841 11 A HN 0.498 nan 8.150 nan 0.000 0.446 12 R N -0.461 120.057 120.500 0.031 0.000 2.091 12 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 12 R C 1.929 178.257 176.300 0.047 0.000 1.136 12 R CA 1.861 57.980 56.100 0.031 0.000 0.959 12 R CB -1.528 28.794 30.300 0.035 0.000 0.856 12 R HN 0.780 nan 8.270 nan 0.000 0.437 13 H N 0.921 119.929 119.070 -0.103 0.000 2.353 13 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 13 H C 2.178 177.509 175.328 0.004 0.000 1.103 13 H CA 1.948 57.925 56.048 -0.119 0.000 1.293 13 H CB 0.125 29.737 29.762 -0.251 0.000 1.372 13 H HN 0.258 nan 8.280 nan 0.000 0.501 14 K N 0.860 121.319 120.400 0.099 0.000 2.057 14 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 14 K C 2.357 178.970 176.600 0.021 0.000 1.049 14 K CA 0.878 57.196 56.287 0.050 0.000 0.931 14 K CB 0.160 32.676 32.500 0.026 0.000 0.714 14 K HN -0.009 nan 8.250 nan 0.000 0.440 15 K N 0.914 121.320 120.400 0.010 0.000 1.991 15 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 15 K C 2.067 178.646 176.600 -0.036 0.000 1.049 15 K CA 1.509 57.788 56.287 -0.014 0.000 0.932 15 K CB -0.350 32.139 32.500 -0.017 0.000 0.717 15 K HN 0.072 nan 8.250 nan 0.000 0.441 16 I N 1.368 121.904 120.570 -0.057 0.000 2.179 16 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 16 I C 2.265 178.333 176.117 -0.082 0.000 1.088 16 I CA 0.734 61.962 61.300 -0.120 0.000 1.357 16 I CB -0.560 37.271 38.000 -0.281 0.000 1.051 16 I HN 0.125 nan 8.210 nan 0.000 0.409 17 L N 0.233 121.443 121.223 -0.021 0.000 2.351 17 L HA -0.217 4.123 4.340 -0.000 0.000 0.220 17 L C 2.273 179.117 176.870 -0.044 0.000 1.127 17 L CA 1.760 56.596 54.840 -0.007 0.000 0.786 17 L CB -0.829 41.264 42.059 0.056 0.000 0.914 17 L HN 0.195 nan 8.230 nan 0.000 0.443 18 K N -0.813 119.558 120.400 -0.048 0.000 2.168 18 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 18 K C 1.813 178.357 176.600 -0.092 0.000 1.049 18 K CA 0.811 57.061 56.287 -0.062 0.000 0.974 18 K CB 0.093 32.569 32.500 -0.039 0.000 0.792 18 K HN 0.434 nan 8.250 nan 0.000 0.463 19 Q N -0.272 119.480 119.800 -0.080 0.000 2.368 19 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 19 Q C 1.446 177.349 176.000 -0.161 0.000 0.982 19 Q CA 1.258 57.013 55.803 -0.080 0.000 0.884 19 Q CB 0.039 28.755 28.738 -0.036 0.000 0.933 19 Q HN 0.278 nan 8.270 nan 0.000 0.460 20 A N 0.147 122.845 122.820 -0.204 0.000 2.303 20 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 20 A C 0.263 177.477 177.584 -0.617 0.000 1.205 20 A CA -0.176 51.623 52.037 -0.396 0.000 0.875 20 A CB 0.431 19.386 19.000 -0.075 0.000 0.910 20 A HN -0.085 nan 8.150 nan 0.000 0.501 21 K N 0.657 120.841 120.400 -0.359 0.000 2.402 21 K HA 0.382 4.702 4.320 -0.000 0.000 0.285 21 K C 0.883 177.287 176.600 -0.327 0.000 1.054 21 K CA 0.838 56.964 56.287 -0.269 0.000 1.001 21 K CB 0.496 32.909 32.500 -0.145 0.000 0.946 21 K HN 0.536 nan 8.250 nan 0.000 0.473 22 G N 2.615 111.250 108.800 -0.275 0.000 3.110 22 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.205 22 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.205 22 G C 0.371 175.271 174.900 0.000 0.000 1.019 22 G CA -0.557 44.448 45.100 -0.159 0.000 0.826 22 G HN 0.503 nan 8.290 nan 0.000 0.481 23 Y N -0.445 119.869 120.300 0.024 0.000 2.837 23 Y HA 0.482 5.032 4.550 -0.000 0.000 0.498 23 Y C 0.917 176.886 175.900 0.116 0.000 1.430 23 Y CA 0.204 58.334 58.100 0.051 0.000 2.159 23 Y CB 0.055 38.531 38.460 0.026 0.000 1.806 23 Y HN 0.234 nan 8.280 nan 0.000 0.672 24 Y N -0.797 119.613 120.300 0.182 0.000 2.605 24 Y HA 0.494 5.044 4.550 -0.000 0.000 0.343 24 Y C 0.425 176.361 175.900 0.060 0.000 1.036 24 Y CA -0.504 57.644 58.100 0.080 0.000 1.065 24 Y CB 1.269 39.756 38.460 0.044 0.000 1.288 24 Y HN 0.782 nan 8.280 nan 0.000 0.481 25 G N 1.473 109.705 108.800 -0.948 0.000 2.581 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.289 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.289 25 G C 0.772 175.538 174.900 -0.224 0.000 1.303 25 G CA 0.449 45.160 45.100 -0.648 0.000 0.931 25 G HN 1.670 nan 8.290 nan 0.000 0.555 26 A N -0.499 122.247 122.820 -0.123 0.000 2.248 26 A HA 0.086 4.406 4.320 -0.000 0.000 0.210 26 A C 2.310 179.890 177.584 -0.006 0.000 1.174 26 A CA 2.007 54.015 52.037 -0.049 0.000 0.750 26 A CB -0.382 18.604 19.000 -0.023 0.000 0.780 26 A HN 0.821 nan 8.150 nan 0.000 0.478 27 R N 0.578 121.086 120.500 0.013 0.000 2.152 27 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 27 R C 1.231 177.599 176.300 0.113 0.000 1.117 27 R CA 1.631 57.776 56.100 0.074 0.000 0.981 27 R CB -0.110 30.259 30.300 0.115 0.000 0.870 27 R HN 0.554 nan 8.270 nan 0.000 0.451 28 S N -0.496 115.245 115.700 0.069 0.000 2.526 28 S HA 0.225 4.695 4.470 -0.000 0.000 0.245 28 S C 0.413 175.006 174.600 -0.012 0.000 1.103 28 S CA -0.742 57.473 58.200 0.026 0.000 1.095 28 S CB 0.320 63.523 63.200 0.004 0.000 0.826 28 S HN 0.550 nan 8.310 nan 0.000 0.468 29 R N -1.635 118.867 120.500 0.003 0.000 2.170 29 R HA 0.226 4.566 4.340 -0.000 0.000 0.153 29 R C -1.193 175.129 176.300 0.036 0.000 0.724 29 R CA -0.221 55.884 56.100 0.008 0.000 1.379 29 R CB 0.128 30.422 30.300 -0.010 0.000 1.439 29 R HN 0.242 nan 8.270 nan 0.000 0.456 30 V N 2.700 122.639 119.914 0.042 0.000 2.378 30 V HA 0.201 4.321 4.120 -0.000 0.000 0.288 30 V C 0.358 176.507 176.094 0.092 0.000 1.016 30 V CA -0.839 61.505 62.300 0.074 0.000 0.840 30 V CB 1.327 33.181 31.823 0.052 0.000 0.994 30 V HN 0.199 nan 8.190 nan 0.000 0.431 31 Y N 5.417 125.734 120.300 0.028 0.000 2.014 31 Y HA -0.252 4.298 4.550 -0.000 0.000 0.270 31 Y C 2.477 178.403 175.900 0.042 0.000 1.145 31 Y CA 2.348 60.442 58.100 -0.009 0.000 1.106 31 Y CB -0.036 38.391 38.460 -0.055 0.000 0.968 31 Y HN 0.588 nan 8.280 nan 0.000 0.484 32 R N -0.664 119.940 120.500 0.174 0.000 2.267 32 R HA -0.219 4.121 4.340 -0.000 0.000 0.259 32 R C 1.855 178.141 176.300 -0.022 0.000 1.192 32 R CA 1.685 57.840 56.100 0.092 0.000 1.013 32 R CB -0.456 29.928 30.300 0.141 0.000 0.877 32 R HN 0.359 nan 8.270 nan 0.000 0.474 33 V N -1.089 118.807 119.914 -0.029 0.000 2.795 33 V HA 0.020 4.140 4.120 -0.000 0.000 0.243 33 V C 2.168 178.240 176.094 -0.037 0.000 1.069 33 V CA 1.267 63.554 62.300 -0.022 0.000 1.089 33 V CB 0.011 31.838 31.823 0.006 0.000 0.756 33 V HN 0.327 nan 8.190 nan 0.000 0.471 34 A N 0.089 122.862 122.820 -0.078 0.000 1.902 34 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 34 A C 2.080 179.620 177.584 -0.073 0.000 1.181 34 A CA 1.692 53.697 52.037 -0.054 0.000 0.623 34 A CB -0.683 18.258 19.000 -0.097 0.000 0.818 34 A HN 0.411 nan 8.150 nan 0.000 0.443 35 F N 0.976 120.666 119.950 -0.433 0.000 2.027 35 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 35 F C 2.574 178.258 175.800 -0.193 0.000 1.129 35 F CA 2.244 60.005 58.000 -0.399 0.000 1.195 35 F CB -1.040 37.637 39.000 -0.538 0.000 0.960 35 F HN 0.386 nan 8.300 nan 0.000 0.485 36 Q N -0.621 119.231 119.800 0.087 0.000 2.297 36 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 36 Q C 2.155 178.152 176.000 -0.006 0.000 0.981 36 Q CA 1.253 57.052 55.803 -0.006 0.000 0.876 36 Q CB -0.447 28.256 28.738 -0.059 0.000 0.921 36 Q HN 0.502 nan 8.270 nan 0.000 0.446 37 A N -0.039 122.781 122.820 0.000 0.000 2.081 37 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 37 A C 2.122 179.696 177.584 -0.016 0.000 1.158 37 A CA 0.487 52.486 52.037 -0.063 0.000 0.724 37 A CB 0.133 19.117 19.000 -0.027 0.000 0.826 37 A HN 0.183 nan 8.150 nan 0.000 0.463 38 V N 0.330 120.294 119.914 0.083 0.000 2.599 38 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 38 V C 2.320 178.463 176.094 0.082 0.000 1.046 38 V CA 0.934 63.298 62.300 0.107 0.000 1.065 38 V CB -0.568 31.296 31.823 0.069 0.000 0.703 38 V HN 0.454 nan 8.190 nan 0.000 0.464 39 I N 0.005 120.640 120.570 0.107 0.000 2.208 39 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 39 I C 2.594 178.749 176.117 0.063 0.000 1.097 39 I CA 1.630 62.989 61.300 0.100 0.000 1.363 39 I CB -0.933 37.124 38.000 0.096 0.000 1.051 39 I HN 0.304 nan 8.210 nan 0.000 0.413 40 K N 1.066 121.470 120.400 0.008 0.000 2.001 40 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 40 K C 2.201 178.760 176.600 -0.068 0.000 1.048 40 K CA 1.487 57.759 56.287 -0.024 0.000 0.932 40 K CB -0.489 31.908 32.500 -0.172 0.000 0.715 40 K HN 0.278 nan 8.250 nan 0.000 0.437 41 A N 0.627 123.350 122.820 -0.160 0.000 1.986 41 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 41 A C 2.323 179.951 177.584 0.074 0.000 1.171 41 A CA 2.304 54.280 52.037 -0.102 0.000 0.640 41 A CB -0.882 18.099 19.000 -0.031 0.000 0.811 41 A HN 0.441 nan 8.150 nan 0.000 0.451 42 G N -1.592 107.267 108.800 0.098 0.000 2.453 42 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 42 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 42 G C 1.548 176.549 174.900 0.169 0.000 1.147 42 G CA 0.671 45.847 45.100 0.127 0.000 0.802 42 G HN 0.621 nan 8.290 nan 0.000 0.535 43 Q N -0.253 119.660 119.800 0.189 0.000 1.993 43 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 43 Q C 2.211 178.378 176.000 0.279 0.000 0.984 43 Q CA 1.402 57.334 55.803 0.215 0.000 0.837 43 Q CB -0.432 28.433 28.738 0.211 0.000 0.902 43 Q HN 0.650 nan 8.270 nan 0.000 0.423 44 Y N 0.824 121.157 120.300 0.056 0.000 2.228 44 Y HA -0.334 4.216 4.550 -0.000 0.000 0.285 44 Y C 2.452 178.385 175.900 0.055 0.000 1.178 44 Y CA 0.426 58.550 58.100 0.041 0.000 1.202 44 Y CB -0.276 38.190 38.460 0.010 0.000 0.974 44 Y HN 0.226 nan 8.280 nan 0.000 0.527 45 A N 0.128 123.092 122.820 0.240 0.000 1.824 45 A HA -0.291 4.029 4.320 -0.000 0.000 0.215 45 A C 1.907 179.582 177.584 0.152 0.000 1.209 45 A CA 1.647 53.784 52.037 0.167 0.000 0.614 45 A CB -1.649 17.444 19.000 0.154 0.000 0.852 45 A HN 0.564 nan 8.150 nan 0.000 0.447 46 Y N 1.050 121.384 120.300 0.058 0.000 2.144 46 Y HA -0.375 4.175 4.550 -0.000 0.000 0.277 46 Y C 2.549 178.461 175.900 0.020 0.000 1.229 46 Y CA 3.041 61.164 58.100 0.038 0.000 1.144 46 Y CB -0.269 38.212 38.460 0.035 0.000 0.953 46 Y HN 0.408 nan 8.280 nan 0.000 0.515 47 R N -0.045 120.488 120.500 0.056 0.000 2.090 47 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 47 R C 1.297 177.526 176.300 -0.118 0.000 1.110 47 R CA 1.962 58.021 56.100 -0.068 0.000 0.973 47 R CB -0.422 29.871 30.300 -0.012 0.000 0.869 47 R HN 0.326 nan 8.270 nan 0.000 0.440 48 D N 0.248 120.612 120.400 -0.060 0.000 2.317 48 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 48 D C 1.742 178.005 176.300 -0.062 0.000 0.966 48 D CA 0.455 54.421 54.000 -0.056 0.000 0.876 48 D CB -0.085 40.709 40.800 -0.010 0.000 0.927 48 D HN 0.105 nan 8.370 nan 0.000 0.519 49 R N 0.323 120.775 120.500 -0.080 0.000 2.185 49 R HA -0.111 4.229 4.340 -0.000 0.000 0.247 49 R C 1.617 177.862 176.300 -0.091 0.000 1.159 49 R CA 1.305 57.356 56.100 -0.081 0.000 0.988 49 R CB 0.145 30.361 30.300 -0.139 0.000 0.871 49 R HN 0.020 nan 8.270 nan 0.000 0.458 50 R N -1.017 119.405 120.500 -0.130 0.000 2.074 50 R HA 0.156 4.496 4.340 -0.000 0.000 0.218 50 R C 2.143 178.392 176.300 -0.085 0.000 1.137 50 R CA 0.679 56.713 56.100 -0.110 0.000 0.998 50 R CB -0.500 29.715 30.300 -0.141 0.000 0.895 50 R HN 0.107 nan 8.270 nan 0.000 0.442 51 Q N 0.763 120.505 119.800 -0.096 0.000 2.156 51 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 51 Q C 2.124 178.056 176.000 -0.113 0.000 0.995 51 Q CA 1.899 57.641 55.803 -0.103 0.000 0.877 51 Q CB -0.307 28.368 28.738 -0.104 0.000 0.920 51 Q HN 0.278 nan 8.270 nan 0.000 0.416 52 R N 0.923 121.373 120.500 -0.084 0.000 2.091 52 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 52 R C 2.037 178.333 176.300 -0.007 0.000 1.136 52 R CA 1.655 57.718 56.100 -0.061 0.000 0.959 52 R CB 0.042 30.363 30.300 0.036 0.000 0.856 52 R HN 0.122 nan 8.270 nan 0.000 0.437 53 K N -0.526 119.874 120.400 -0.000 0.000 2.217 53 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 53 K C 2.038 178.616 176.600 -0.037 0.000 1.051 53 K CA 1.141 57.439 56.287 0.019 0.000 0.952 53 K CB 0.159 32.672 32.500 0.021 0.000 0.736 53 K HN 0.123 nan 8.250 nan 0.000 0.453 54 R N 0.064 120.518 120.500 -0.076 0.000 2.254 54 R HA 0.073 4.413 4.340 -0.000 0.000 0.195 54 R C 1.981 178.183 176.300 -0.164 0.000 0.957 54 R CA 0.421 56.465 56.100 -0.094 0.000 1.024 54 R CB 0.184 30.439 30.300 -0.075 0.000 0.952 54 R HN 0.051 nan 8.270 nan 0.000 0.484 55 Q N -0.796 118.869 119.800 -0.225 0.000 2.269 55 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 55 Q C 1.126 176.833 176.000 -0.488 0.000 0.946 55 Q CA 0.991 56.593 55.803 -0.334 0.000 0.877 55 Q CB 0.229 28.746 28.738 -0.368 0.000 0.963 55 Q HN 0.359 nan 8.270 nan 0.000 0.472 56 F N -0.143 119.510 119.950 -0.494 0.000 2.780 56 F HA 0.023 4.550 4.527 0.000 0.000 0.299 56 F C 2.402 177.300 175.800 -1.503 0.000 1.146 56 F CA 0.234 57.662 58.000 -0.954 0.000 1.428 56 F CB 0.370 38.809 39.000 -0.933 0.000 1.115 56 F HN -0.034 nan 8.300 nan 0.000 0.583 57 R N 0.380 120.505 120.500 -0.624 0.000 2.055 57 R HA 0.014 4.354 4.340 -0.000 0.000 0.221 57 R C 1.389 177.601 176.300 -0.146 0.000 1.154 57 R CA 0.801 56.731 56.100 -0.284 0.000 0.975 57 R CB -0.418 29.843 30.300 -0.064 0.000 0.869 57 R HN 0.270 nan 8.270 nan 0.000 0.437 58 Q N 1.171 120.873 119.800 -0.163 0.000 2.476 58 Q HA -0.031 4.309 4.340 -0.000 0.000 0.215 58 Q C 1.258 177.167 176.000 -0.152 0.000 0.966 58 Q CA 0.217 55.942 55.803 -0.129 0.000 0.976 58 Q CB 0.259 28.923 28.738 -0.123 0.000 0.988 58 Q HN 0.245 nan 8.270 nan 0.000 0.526 59 L N -1.885 119.222 121.223 -0.193 0.000 2.666 59 L HA 0.075 4.415 4.340 -0.000 0.000 0.184 59 L C 1.252 178.133 176.870 0.018 0.000 1.092 59 L CA 0.420 55.168 54.840 -0.154 0.000 0.857 59 L CB -0.483 41.415 42.059 -0.268 0.000 1.281 59 L HN 0.293 nan 8.230 nan 0.000 0.489 60 W N 1.497 122.840 121.300 0.072 0.000 2.292 60 W HA -0.261 4.399 4.660 0.000 0.000 0.330 60 W C 2.531 179.053 176.519 0.006 0.000 1.264 60 W CA 1.054 58.434 57.345 0.058 0.000 1.235 60 W CB -1.446 28.067 29.460 0.088 0.000 1.164 60 W HN 0.144 nan 8.180 nan 0.000 0.461 61 I N 1.063 121.777 120.570 0.240 0.000 2.147 61 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 61 I C 2.650 178.710 176.117 -0.095 0.000 1.059 61 I CA 2.177 63.460 61.300 -0.028 0.000 1.320 61 I CB -1.676 36.191 38.000 -0.221 0.000 1.021 61 I HN -0.009 nan 8.210 nan 0.000 0.415 62 A N 0.766 123.554 122.820 -0.053 0.000 1.915 62 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 62 A C 2.420 179.983 177.584 -0.035 0.000 1.198 62 A CA 2.720 54.724 52.037 -0.056 0.000 0.647 62 A CB -0.616 18.362 19.000 -0.037 0.000 0.825 62 A HN 0.536 nan 8.150 nan 0.000 0.456 63 R N -0.991 119.512 120.500 0.004 0.000 2.075 63 R HA 0.083 4.423 4.340 -0.000 0.000 0.220 63 R C 1.846 178.109 176.300 -0.062 0.000 1.118 63 R CA 1.095 57.179 56.100 -0.026 0.000 0.986 63 R CB -0.977 29.315 30.300 -0.015 0.000 0.884 63 R HN 0.425 nan 8.270 nan 0.000 0.439 64 I N 3.095 123.664 120.570 -0.002 0.000 2.143 64 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 64 I C 2.134 178.311 176.117 0.101 0.000 1.068 64 I CA 1.738 63.075 61.300 0.060 0.000 1.326 64 I CB -1.702 36.514 38.000 0.360 0.000 1.028 64 I HN 0.238 nan 8.210 nan 0.000 0.412 65 N N 1.062 119.812 118.700 0.083 0.000 2.289 65 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 65 N C 1.621 177.151 175.510 0.033 0.000 1.016 65 N CA 1.697 54.799 53.050 0.087 0.000 0.872 65 N CB 0.031 38.486 38.487 -0.053 0.000 0.973 65 N HN 0.403 nan 8.380 nan 0.000 0.433 66 A N -0.462 122.348 122.820 -0.017 0.000 1.956 66 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 66 A C 2.165 179.726 177.584 -0.040 0.000 1.188 66 A CA 0.866 52.887 52.037 -0.026 0.000 0.675 66 A CB -0.683 18.295 19.000 -0.037 0.000 0.845 66 A HN 0.316 nan 8.150 nan 0.000 0.455 67 A N -0.111 122.646 122.820 -0.104 0.000 2.066 67 A HA 0.314 4.634 4.320 -0.000 0.000 0.218 67 A C 2.265 179.913 177.584 0.105 0.000 1.157 67 A CA 1.673 53.628 52.037 -0.137 0.000 0.670 67 A CB -0.564 18.087 19.000 -0.581 0.000 0.804 67 A HN 0.815 nan 8.150 nan 0.000 0.453 68 A N -0.085 122.754 122.820 0.032 0.000 1.861 68 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 68 A C 2.124 179.697 177.584 -0.019 0.000 1.199 68 A CA 1.544 53.530 52.037 -0.084 0.000 0.613 68 A CB -0.423 18.401 19.000 -0.293 0.000 0.846 68 A HN 0.395 nan 8.150 nan 0.000 0.446 69 R N -0.413 120.093 120.500 0.010 0.000 2.105 69 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 69 R C 1.989 178.300 176.300 0.018 0.000 1.135 69 R CA 2.073 58.186 56.100 0.022 0.000 0.967 69 R CB -0.416 29.899 30.300 0.025 0.000 0.861 69 R HN 0.494 nan 8.270 nan 0.000 0.442 70 Q N -0.840 118.970 119.800 0.017 0.000 2.403 70 Q HA 0.102 4.442 4.340 -0.000 0.000 0.203 70 Q C -0.047 175.972 176.000 0.032 0.000 0.932 70 Q CA 0.686 56.500 55.803 0.018 0.000 0.945 70 Q CB 0.223 28.966 28.738 0.007 0.000 1.045 70 Q HN 0.260 nan 8.270 nan 0.000 0.511 71 N N -0.904 117.822 118.700 0.043 0.000 2.416 71 N HA 0.320 5.060 4.740 -0.000 0.000 0.267 71 N C -0.049 175.473 175.510 0.019 0.000 1.294 71 N CA 0.531 53.609 53.050 0.045 0.000 0.891 71 N CB 0.662 39.206 38.487 0.095 0.000 1.238 71 N HN 0.222 nan 8.380 nan 0.000 0.508 72 G N 0.268 109.079 108.800 0.018 0.000 3.178 72 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.200 72 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.200 72 G C -0.454 174.461 174.900 0.026 0.000 1.831 72 G CA -0.078 45.034 45.100 0.019 0.000 1.470 72 G HN 0.276 nan 8.290 nan 0.000 0.591 73 I N 2.515 123.103 120.570 0.031 0.000 2.525 73 I HA 0.729 4.899 4.170 -0.000 0.000 0.301 73 I C 0.953 177.105 176.117 0.059 0.000 0.992 73 I CA -0.185 61.150 61.300 0.058 0.000 1.162 73 I CB 1.883 39.942 38.000 0.098 0.000 1.332 73 I HN 0.889 nan 8.210 nan 0.000 0.458 74 S N 5.594 121.346 115.700 0.086 0.000 2.624 74 S HA 0.086 4.556 4.470 -0.000 0.000 0.263 74 S C 1.101 175.820 174.600 0.198 0.000 1.287 74 S CA 0.097 58.367 58.200 0.117 0.000 0.990 74 S CB 0.250 63.519 63.200 0.114 0.000 0.950 74 S HN 0.695 nan 8.310 nan 0.000 0.561 75 Y N 1.900 122.267 120.300 0.111 0.000 2.097 75 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 75 Y C 2.893 178.924 175.900 0.218 0.000 1.152 75 Y CA 2.506 60.729 58.100 0.206 0.000 1.136 75 Y CB -1.022 37.530 38.460 0.154 0.000 0.975 75 Y HN 0.871 nan 8.280 nan 0.000 0.498 76 S N 0.210 116.074 115.700 0.274 0.000 2.369 76 S HA -0.308 4.162 4.470 -0.000 0.000 0.225 76 S C 1.913 176.534 174.600 0.035 0.000 1.043 76 S CA 2.219 60.504 58.200 0.142 0.000 1.074 76 S CB -0.497 62.790 63.200 0.144 0.000 0.962 76 S HN 0.602 nan 8.310 nan 0.000 0.433 77 K N -0.525 119.919 120.400 0.072 0.000 2.525 77 K HA 0.110 4.430 4.320 -0.000 0.000 0.192 77 K C 1.488 178.130 176.600 0.069 0.000 1.029 77 K CA 0.341 56.658 56.287 0.050 0.000 1.029 77 K CB -0.152 32.383 32.500 0.059 0.000 0.814 77 K HN 0.585 nan 8.250 nan 0.000 0.503 78 F N 1.313 121.198 119.950 -0.108 0.000 2.085 78 F HA -0.125 4.402 4.527 -0.000 0.000 0.284 78 F C 2.102 177.798 175.800 -0.172 0.000 1.127 78 F CA 0.653 58.579 58.000 -0.123 0.000 1.164 78 F CB -0.063 38.879 39.000 -0.096 0.000 1.035 78 F HN -0.137 nan 8.300 nan 0.000 0.481 79 I N 1.501 121.804 120.570 -0.446 0.000 2.248 79 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 79 I C 1.977 177.888 176.117 -0.343 0.000 1.107 79 I CA 2.097 63.079 61.300 -0.529 0.000 1.373 79 I CB -1.309 36.422 38.000 -0.448 0.000 1.055 79 I HN 0.521 nan 8.210 nan 0.000 0.418 80 N N 0.938 119.502 118.700 -0.227 0.000 2.000 80 N HA -0.204 4.536 4.740 -0.000 0.000 0.198 80 N C 1.987 177.402 175.510 -0.158 0.000 1.057 80 N CA 2.093 55.056 53.050 -0.145 0.000 0.858 80 N CB -0.475 37.962 38.487 -0.083 0.000 1.057 80 N HN 0.475 nan 8.380 nan 0.000 0.423 81 G N 1.091 109.799 108.800 -0.154 0.000 2.501 81 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 81 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 81 G C 1.683 176.456 174.900 -0.212 0.000 1.114 81 G CA 0.358 45.371 45.100 -0.144 0.000 0.757 81 G HN 0.270 nan 8.290 nan 0.000 0.559 82 L N -0.603 120.415 121.223 -0.342 0.000 2.049 82 L HA 0.059 4.399 4.340 -0.000 0.000 0.203 82 L C 2.811 179.546 176.870 -0.225 0.000 1.074 82 L CA 1.360 55.979 54.840 -0.369 0.000 0.749 82 L CB -0.352 41.357 42.059 -0.582 0.000 0.907 82 L HN 0.154 nan 8.230 nan 0.000 0.439 83 K N 0.094 120.376 120.400 -0.198 0.000 2.026 83 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 83 K C 2.157 178.697 176.600 -0.100 0.000 1.048 83 K CA 1.149 57.358 56.287 -0.129 0.000 0.929 83 K CB 0.151 32.586 32.500 -0.109 0.000 0.713 83 K HN 0.020 nan 8.250 nan 0.000 0.439 84 K N 0.143 120.484 120.400 -0.099 0.000 2.281 84 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 84 K C 1.184 177.740 176.600 -0.073 0.000 1.046 84 K CA 0.940 57.183 56.287 -0.074 0.000 0.938 84 K CB -0.152 32.307 32.500 -0.067 0.000 0.737 84 K HN 0.164 nan 8.250 nan 0.000 0.458 85 A N 2.106 124.869 122.820 -0.094 0.000 2.478 85 A HA 0.073 4.393 4.320 -0.000 0.000 0.239 85 A C 0.060 177.601 177.584 -0.073 0.000 1.480 85 A CA 0.213 52.199 52.037 -0.085 0.000 1.308 85 A CB -0.680 18.256 19.000 -0.107 0.000 0.899 85 A HN 0.233 nan 8.150 nan 0.000 0.600 86 S N -1.188 114.475 115.700 -0.062 0.000 3.303 86 S HA -0.101 4.369 4.470 -0.000 0.000 0.856 86 S C 0.851 175.418 174.600 -0.055 0.000 1.103 86 S CA 0.454 58.623 58.200 -0.051 0.000 1.118 86 S CB -1.560 61.615 63.200 -0.042 0.000 0.839 86 S HN 1.957 nan 8.310 nan 0.000 0.272 87 V N 3.096 122.981 119.914 -0.049 0.000 0.691 87 V HA -0.310 3.810 4.120 -0.000 0.000 0.092 87 V C 0.933 176.991 176.094 -0.060 0.000 0.774 87 V CA 1.892 64.164 62.300 -0.047 0.000 3.098 87 V CB -1.474 30.326 31.823 -0.038 0.000 0.184 87 V HN 2.118 nan 8.190 nan 0.000 0.074 88 E N -0.609 119.558 120.200 -0.055 0.000 6.621 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.289 88 E C -0.303 176.256 176.600 -0.070 0.000 1.257 88 E CA 1.032 57.393 56.400 -0.064 0.000 1.311 88 E CB -0.768 28.883 29.700 -0.081 0.000 0.936 88 E HN 0.675 nan 8.360 nan 0.000 0.298 89 I N 2.659 123.197 120.570 -0.053 0.000 4.197 89 I HA -0.044 4.126 4.170 -0.000 0.000 0.307 89 I C 0.615 176.711 176.117 -0.036 0.000 1.236 89 I CA 0.816 62.088 61.300 -0.046 0.000 1.321 89 I CB -0.329 37.654 38.000 -0.028 0.000 1.309 89 I HN 0.582 nan 8.210 nan 0.000 0.450 90 D N 2.059 122.438 120.400 -0.035 0.000 3.018 90 D HA -0.231 4.409 4.640 -0.000 0.000 0.224 90 D C 0.211 176.485 176.300 -0.044 0.000 1.185 90 D CA 0.787 54.766 54.000 -0.035 0.000 0.858 90 D CB -0.727 40.060 40.800 -0.022 0.000 1.112 90 D HN 0.394 nan 8.370 nan 0.000 0.415 91 R N -2.268 118.210 120.500 -0.036 0.000 3.472 91 R HA -0.266 4.074 4.340 -0.000 0.000 0.618 91 R C 0.924 177.192 176.300 -0.053 0.000 0.316 91 R CA 1.268 57.339 56.100 -0.048 0.000 1.901 91 R CB -0.454 29.780 30.300 -0.109 0.000 0.965 91 R HN 0.219 nan 8.270 nan 0.000 0.608 92 K N 0.833 121.213 120.400 -0.034 0.000 2.243 92 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 92 K C 2.028 178.392 176.600 -0.393 0.000 1.051 92 K CA 1.333 57.630 56.287 0.017 0.000 0.970 92 K CB -0.004 32.679 32.500 0.305 0.000 0.755 92 K HN 0.502 nan 8.250 nan 0.000 0.465 93 I N 0.712 120.713 120.570 -0.948 0.000 2.202 93 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 93 I C 1.297 177.010 176.117 -0.674 0.000 1.091 93 I CA 1.310 61.690 61.300 -1.533 0.000 1.368 93 I CB 0.127 37.202 38.000 -1.541 0.000 1.058 93 I HN 0.082 nan 8.210 nan 0.000 0.410 94 L N 1.524 122.513 121.223 -0.390 0.000 2.711 94 L HA 0.040 4.380 4.340 -0.000 0.000 0.242 94 L C 1.721 178.534 176.870 -0.095 0.000 1.153 94 L CA 0.420 55.134 54.840 -0.209 0.000 0.898 94 L CB -0.693 41.280 42.059 -0.144 0.000 1.044 94 L HN 0.360 nan 8.230 nan 0.000 0.437 95 A N -0.242 122.525 122.820 -0.088 0.000 2.507 95 A HA 0.038 4.358 4.320 -0.000 0.000 0.270 95 A C 1.307 178.872 177.584 -0.033 0.000 1.318 95 A CA 0.075 52.154 52.037 0.070 0.000 0.924 95 A CB -0.362 18.778 19.000 0.233 0.000 1.061 95 A HN 0.469 nan 8.150 nan 0.000 0.516 96 D N -0.029 120.305 120.400 -0.110 0.000 2.363 96 D HA -0.129 4.511 4.640 -0.000 0.000 0.220 96 D C 1.339 177.672 176.300 0.055 0.000 0.994 96 D CA 0.773 54.748 54.000 -0.043 0.000 0.890 96 D CB -0.640 40.120 40.800 -0.066 0.000 0.906 96 D HN 0.620 nan 8.370 nan 0.000 0.530 97 I N -3.134 117.455 120.570 0.031 0.000 3.176 97 I HA 0.112 4.282 4.170 -0.000 0.000 0.275 97 I C 1.941 178.124 176.117 0.109 0.000 1.298 97 I CA 0.541 61.898 61.300 0.096 0.000 1.445 97 I CB -0.246 37.804 38.000 0.083 0.000 1.075 97 I HN 0.028 nan 8.210 nan 0.000 0.482 98 A N 1.171 123.957 122.820 -0.057 0.000 2.067 98 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 98 A C 2.304 179.805 177.584 -0.140 0.000 1.158 98 A CA 1.614 53.450 52.037 -0.335 0.000 0.661 98 A CB -0.634 17.792 19.000 -0.957 0.000 0.801 98 A HN 0.381 nan 8.150 nan 0.000 0.452 99 V N -1.527 118.387 119.914 -0.001 0.000 2.379 99 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 99 V C 2.101 178.172 176.094 -0.040 0.000 1.035 99 V CA 1.503 63.795 62.300 -0.013 0.000 1.035 99 V CB -0.756 31.087 31.823 0.033 0.000 0.673 99 V HN 0.520 nan 8.190 nan 0.000 0.457 100 F N 0.056 119.990 119.950 -0.026 0.000 2.090 100 F HA 0.151 4.678 4.527 -0.000 0.000 0.281 100 F C 1.373 177.176 175.800 0.005 0.000 1.157 100 F CA 0.851 58.846 58.000 -0.008 0.000 1.130 100 F CB -0.417 38.579 39.000 -0.006 0.000 1.034 100 F HN 0.009 nan 8.300 nan 0.000 0.491 101 D N 0.940 121.484 120.400 0.239 0.000 2.508 101 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 101 D C 0.879 177.262 176.300 0.138 0.000 1.171 101 D CA 0.192 54.280 54.000 0.148 0.000 1.006 101 D CB 0.185 41.059 40.800 0.123 0.000 1.073 101 D HN 0.181 nan 8.370 nan 0.000 0.513 102 K N 0.789 121.252 120.400 0.106 0.000 2.152 102 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 102 K C 1.878 178.564 176.600 0.145 0.000 1.048 102 K CA 0.894 57.250 56.287 0.115 0.000 0.933 102 K CB 0.283 32.821 32.500 0.063 0.000 0.721 102 K HN 0.235 nan 8.250 nan 0.000 0.447 103 V N 1.116 121.093 119.914 0.104 0.000 2.358 103 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 103 V C 2.340 178.491 176.094 0.094 0.000 1.047 103 V CA 1.927 64.278 62.300 0.085 0.000 1.035 103 V CB -0.843 31.016 31.823 0.059 0.000 0.658 103 V HN 0.345 nan 8.190 nan 0.000 0.452 104 A N 0.160 123.046 122.820 0.110 0.000 1.841 104 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 104 A C 2.155 179.819 177.584 0.135 0.000 1.199 104 A CA 2.245 54.346 52.037 0.106 0.000 0.621 104 A CB -0.924 18.144 19.000 0.113 0.000 0.835 104 A HN 0.507 nan 8.150 nan 0.000 0.445 105 F N 1.099 121.081 119.950 0.053 0.000 2.161 105 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 105 F C 2.487 178.324 175.800 0.061 0.000 1.089 105 F CA 2.210 60.252 58.000 0.069 0.000 1.282 105 F CB -0.435 38.597 39.000 0.053 0.000 1.010 105 F HN 0.214 nan 8.300 nan 0.000 0.485 106 T N -0.088 114.551 114.554 0.142 0.000 2.833 106 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 106 T C 1.921 176.605 174.700 -0.027 0.000 1.054 106 T CA 1.235 63.363 62.100 0.046 0.000 1.135 106 T CB -0.457 68.460 68.868 0.082 0.000 0.869 106 T HN 0.370 nan 8.240 nan 0.000 0.466 107 A N -0.029 122.782 122.820 -0.015 0.000 2.195 107 A HA 0.379 4.699 4.320 -0.000 0.000 0.210 107 A C 2.014 179.565 177.584 -0.055 0.000 1.165 107 A CA 0.163 52.185 52.037 -0.024 0.000 0.806 107 A CB -0.326 18.673 19.000 -0.002 0.000 0.847 107 A HN 0.479 nan 8.150 nan 0.000 0.482 108 L N -0.729 120.432 121.223 -0.103 0.000 2.418 108 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 108 L C 1.913 178.706 176.870 -0.129 0.000 1.125 108 L CA 0.474 55.239 54.840 -0.124 0.000 0.835 108 L CB 0.217 42.197 42.059 -0.131 0.000 0.953 108 L HN 0.219 nan 8.230 nan 0.000 0.454 109 V N -0.453 119.363 119.914 -0.164 0.000 2.649 109 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 109 V C 2.298 178.390 176.094 -0.004 0.000 1.054 109 V CA 1.409 63.705 62.300 -0.007 0.000 1.073 109 V CB 0.140 31.886 31.823 -0.127 0.000 0.699 109 V HN 0.453 nan 8.190 nan 0.000 0.463 110 E N 1.448 121.626 120.200 -0.036 0.000 2.051 110 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 110 E C 2.054 178.636 176.600 -0.031 0.000 0.991 110 E CA 1.829 58.215 56.400 -0.024 0.000 0.799 110 E CB -0.324 29.363 29.700 -0.022 0.000 0.748 110 E HN 0.392 nan 8.360 nan 0.000 0.449 111 K N 0.113 120.485 120.400 -0.046 0.000 2.209 111 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 111 K C 1.705 178.260 176.600 -0.075 0.000 1.048 111 K CA 1.297 57.549 56.287 -0.058 0.000 0.940 111 K CB -0.567 31.892 32.500 -0.068 0.000 0.729 111 K HN 0.231 nan 8.250 nan 0.000 0.451 112 A N 0.858 123.630 122.820 -0.079 0.000 1.832 112 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 112 A C 1.832 179.389 177.584 -0.046 0.000 1.204 112 A CA 1.547 53.524 52.037 -0.100 0.000 0.606 112 A CB -0.467 18.479 19.000 -0.091 0.000 0.849 112 A HN 0.313 nan 8.150 nan 0.000 0.445 113 K N 0.145 120.541 120.400 -0.006 0.000 2.442 113 K HA -0.074 4.246 4.320 -0.000 0.000 0.199 113 K C 2.002 178.594 176.600 -0.014 0.000 1.044 113 K CA 0.637 56.925 56.287 0.000 0.000 0.941 113 K CB -0.313 32.193 32.500 0.011 0.000 0.759 113 K HN 0.492 nan 8.250 nan 0.000 0.472 114 A N 1.521 124.325 122.820 -0.026 0.000 1.845 114 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 114 A C 2.354 179.921 177.584 -0.029 0.000 1.195 114 A CA 2.019 54.039 52.037 -0.027 0.000 0.616 114 A CB -0.675 18.304 19.000 -0.034 0.000 0.832 114 A HN 0.337 nan 8.150 nan 0.000 0.443 115 A N -1.201 121.596 122.820 -0.039 0.000 1.975 115 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 115 A C 2.069 179.634 177.584 -0.032 0.000 1.170 115 A CA 1.289 53.303 52.037 -0.038 0.000 0.656 115 A CB -0.588 18.382 19.000 -0.051 0.000 0.821 115 A HN 0.620 nan 8.150 nan 0.000 0.449 116 L N -0.020 121.183 121.223 -0.033 0.000 2.021 116 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 116 L C 1.625 178.487 176.870 -0.012 0.000 1.074 116 L CA 1.771 56.599 54.840 -0.021 0.000 0.760 116 L CB -0.612 41.441 42.059 -0.010 0.000 0.889 116 L HN 0.408 nan 8.230 nan 0.000 0.433 117 A N 0.000 122.814 122.820 -0.010 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 -0.007 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486