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 2qq1_1_F DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDRASKGIYE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FRPK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.632 176.600 0.054 0.000 0.988 4 K CA 0.000 56.315 56.287 0.046 0.000 0.838 4 K CB 0.000 32.533 32.500 0.055 0.000 1.064 5 K N 0.713 121.154 120.400 0.069 0.000 2.587 5 K HA 0.471 4.791 4.320 -0.000 0.000 0.256 5 K C -1.266 175.403 176.600 0.114 0.000 0.974 5 K CA -0.433 55.906 56.287 0.086 0.000 0.855 5 K CB 1.564 34.102 32.500 0.063 0.000 1.292 5 K HN 0.708 nan 8.250 nan 0.000 0.444 6 A N 3.098 126.013 122.820 0.159 0.000 2.561 6 A HA 0.243 4.563 4.320 -0.000 0.000 0.251 6 A C -0.288 177.423 177.584 0.211 0.000 1.062 6 A CA 0.099 52.239 52.037 0.172 0.000 0.761 6 A CB -0.068 19.047 19.000 0.192 0.000 0.986 6 A HN 0.380 nan 8.150 nan 0.000 0.510 7 V N 5.501 125.500 119.914 0.142 0.000 2.334 7 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 7 V C -0.027 176.139 176.094 0.121 0.000 1.016 7 V CA -0.094 62.292 62.300 0.144 0.000 0.832 7 V CB 0.948 32.826 31.823 0.092 0.000 0.999 7 V HN 0.702 nan 8.190 nan 0.000 0.439 8 I N 4.256 124.924 120.570 0.163 0.000 2.355 8 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 8 I C 0.968 177.153 176.117 0.114 0.000 0.999 8 I CA -0.290 61.068 61.300 0.097 0.000 1.163 8 I CB 1.713 39.730 38.000 0.027 0.000 1.316 8 I HN 0.684 nan 8.210 nan 0.000 0.454 9 G N 5.329 114.176 108.800 0.079 0.000 2.444 9 G HA2 0.500 4.460 3.960 -0.000 0.000 0.268 9 G HA3 0.500 4.460 3.960 -0.000 0.000 0.268 9 G C -0.638 174.321 174.900 0.099 0.000 1.203 9 G CA -0.198 44.953 45.100 0.086 0.000 0.835 9 G HN 0.372 nan 8.290 nan 0.000 0.543 10 V N 2.598 122.599 119.914 0.145 0.000 2.419 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 10 V C -0.339 175.864 176.094 0.182 0.000 1.017 10 V CA -0.588 61.823 62.300 0.185 0.000 0.844 10 V CB 1.502 33.484 31.823 0.266 0.000 1.011 10 V HN 0.562 nan 8.190 nan 0.000 0.429 11 V N 3.443 123.412 119.914 0.091 0.000 2.398 11 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 11 V C 0.397 176.517 176.094 0.043 0.000 1.026 11 V CA -0.304 62.008 62.300 0.021 0.000 0.868 11 V CB 1.960 33.777 31.823 -0.009 0.000 0.982 11 V HN 0.815 nan 8.190 nan 0.000 0.443 12 T N 6.288 120.853 114.554 0.018 0.000 2.929 12 T HA 0.488 4.838 4.350 -0.000 0.000 0.331 12 T C -0.125 174.574 174.700 -0.001 0.000 1.120 12 T CA -0.121 62.015 62.100 0.060 0.000 0.973 12 T CB -0.083 68.880 68.868 0.159 0.000 1.036 12 T HN 0.346 nan 8.240 nan 0.000 0.502 13 I N 4.176 124.743 120.570 -0.006 0.000 2.363 13 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 13 I C 0.836 176.927 176.117 -0.043 0.000 1.075 13 I CA 0.316 61.598 61.300 -0.030 0.000 1.333 13 I CB 0.016 38.001 38.000 -0.024 0.000 1.415 13 I HN 0.583 nan 8.210 nan 0.000 0.502 14 S N 3.159 118.814 115.700 -0.075 0.000 2.685 14 S HA 0.647 5.117 4.470 -0.000 0.000 0.282 14 S C -0.180 174.343 174.600 -0.127 0.000 1.159 14 S CA -0.626 57.499 58.200 -0.124 0.000 0.833 14 S CB 2.022 65.087 63.200 -0.225 0.000 1.151 14 S HN 0.495 nan 8.310 nan 0.000 0.485 15 D N 0.043 120.353 120.400 -0.150 0.000 2.469 15 D HA 0.090 4.730 4.640 -0.000 0.000 0.240 15 D C 1.647 177.864 176.300 -0.137 0.000 1.087 15 D CA 0.173 54.104 54.000 -0.115 0.000 0.876 15 D CB -0.311 40.440 40.800 -0.082 0.000 1.160 15 D HN 0.653 nan 8.370 nan 0.000 0.497 16 R N 1.243 121.612 120.500 -0.218 0.000 2.128 16 R HA 0.440 4.780 4.340 -0.000 0.000 0.211 16 R C 2.177 178.325 176.300 -0.253 0.000 1.067 16 R CA 0.701 56.673 56.100 -0.214 0.000 1.010 16 R CB -0.531 29.636 30.300 -0.221 0.000 0.922 16 R HN 0.033 nan 8.270 nan 0.000 0.457 17 A N 2.074 124.594 122.820 -0.500 0.000 1.848 17 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 17 A C 2.272 179.852 177.584 -0.006 0.000 1.220 17 A CA 2.288 54.146 52.037 -0.298 0.000 0.645 17 A CB -1.248 17.584 19.000 -0.281 0.000 0.842 17 A HN 0.404 nan 8.150 nan 0.000 0.451 18 S N -0.343 115.336 115.700 -0.036 0.000 2.512 18 S HA -0.131 4.339 4.470 -0.000 0.000 0.253 18 S C 1.468 176.072 174.600 0.006 0.000 0.984 18 S CA 1.610 59.807 58.200 -0.005 0.000 0.962 18 S CB -0.312 62.870 63.200 -0.030 0.000 0.747 18 S HN 0.478 nan 8.310 nan 0.000 0.525 19 K N 0.830 121.232 120.400 0.004 0.000 2.589 19 K HA 0.149 4.469 4.320 -0.000 0.000 0.192 19 K C 1.256 177.878 176.600 0.036 0.000 1.029 19 K CA 0.454 56.749 56.287 0.013 0.000 1.031 19 K CB -0.759 31.746 32.500 0.008 0.000 0.821 19 K HN 0.338 nan 8.250 nan 0.000 0.502 20 G N 1.290 110.123 108.800 0.055 0.000 2.198 20 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 20 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 20 G C 0.412 175.358 174.900 0.075 0.000 1.025 20 G CA 0.663 45.802 45.100 0.065 0.000 0.769 20 G HN 0.453 nan 8.290 nan 0.000 0.507 21 I N -2.955 117.677 120.570 0.104 0.000 4.051 21 I HA 0.395 4.565 4.170 -0.000 0.000 0.333 21 I C 0.088 176.293 176.117 0.147 0.000 1.399 21 I CA -0.892 60.466 61.300 0.097 0.000 1.087 21 I CB -0.052 37.990 38.000 0.070 0.000 1.625 21 I HN 0.168 nan 8.210 nan 0.000 0.617 22 Y N 1.888 122.201 120.300 0.022 0.000 2.549 22 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 22 Y C -0.513 175.406 175.900 0.032 0.000 1.053 22 Y CA -0.721 57.394 58.100 0.024 0.000 1.105 22 Y CB 1.728 40.202 38.460 0.024 0.000 1.258 22 Y HN 0.096 nan 8.280 nan 0.000 0.478 23 E N 3.492 123.195 120.200 -0.829 0.000 2.113 23 E HA 0.102 4.452 4.350 -0.000 0.000 0.273 23 E C -1.548 174.433 176.600 -1.031 0.000 0.924 23 E CA -0.715 55.292 56.400 -0.656 0.000 0.764 23 E CB 0.736 30.217 29.700 -0.366 0.000 1.104 23 E HN 0.705 nan 8.360 nan 0.000 0.406 24 D N 5.521 125.683 120.400 -0.397 0.000 2.522 24 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 24 D C 0.978 177.265 176.300 -0.022 0.000 1.149 24 D CA -0.220 53.764 54.000 -0.026 0.000 0.981 24 D CB 0.025 41.024 40.800 0.333 0.000 1.041 24 D HN 0.653 nan 8.370 nan 0.000 0.518 25 I N 0.755 121.284 120.570 -0.069 0.000 2.928 25 I HA -0.093 4.076 4.170 -0.000 0.000 0.266 25 I C 1.045 177.172 176.117 0.017 0.000 1.234 25 I CA 0.484 61.764 61.300 -0.033 0.000 1.483 25 I CB 0.255 38.227 38.000 -0.047 0.000 1.097 25 I HN 0.086 nan 8.210 nan 0.000 0.455 26 S N 1.432 117.170 115.700 0.063 0.000 2.357 26 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 26 S C 1.973 176.619 174.600 0.076 0.000 1.031 26 S CA 1.226 59.471 58.200 0.074 0.000 0.982 26 S CB -0.709 62.552 63.200 0.102 0.000 0.853 26 S HN 0.709 nan 8.310 nan 0.000 0.458 27 G N 1.667 110.535 108.800 0.114 0.000 2.418 27 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 27 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 27 G C 1.315 176.212 174.900 -0.006 0.000 1.158 27 G CA 0.934 46.104 45.100 0.117 0.000 0.771 27 G HN 0.451 nan 8.290 nan 0.000 0.545 28 K N 0.527 120.900 120.400 -0.044 0.000 2.063 28 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 28 K C 2.808 179.403 176.600 -0.008 0.000 1.048 28 K CA 1.258 57.503 56.287 -0.069 0.000 0.928 28 K CB -0.308 32.155 32.500 -0.063 0.000 0.713 28 K HN 0.211 nan 8.250 nan 0.000 0.442 29 A N 1.372 124.203 122.820 0.018 0.000 1.883 29 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 29 A C 2.076 179.709 177.584 0.081 0.000 1.186 29 A CA 1.627 53.691 52.037 0.045 0.000 0.624 29 A CB -0.598 18.424 19.000 0.036 0.000 0.822 29 A HN 0.352 nan 8.150 nan 0.000 0.444 30 I N -0.429 120.180 120.570 0.065 0.000 2.226 30 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 30 I C 2.325 178.526 176.117 0.140 0.000 1.100 30 I CA 1.297 62.649 61.300 0.086 0.000 1.374 30 I CB -0.385 37.651 38.000 0.061 0.000 1.057 30 I HN 0.314 nan 8.210 nan 0.000 0.413 31 I N 0.723 121.347 120.570 0.089 0.000 2.142 31 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 31 I C 2.156 178.347 176.117 0.123 0.000 1.078 31 I CA 1.450 62.807 61.300 0.096 0.000 1.343 31 I CB -0.558 37.443 38.000 0.001 0.000 1.046 31 I HN 0.242 nan 8.210 nan 0.000 0.405 32 D N 0.100 120.554 120.400 0.090 0.000 2.149 32 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 32 D C 1.904 178.270 176.300 0.110 0.000 0.990 32 D CA 1.450 55.499 54.000 0.082 0.000 0.839 32 D CB -0.420 40.415 40.800 0.058 0.000 0.948 32 D HN 0.383 nan 8.370 nan 0.000 0.460 33 Y N 1.572 121.892 120.300 0.035 0.000 2.070 33 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 33 Y C 2.336 178.260 175.900 0.040 0.000 1.148 33 Y CA 1.461 59.579 58.100 0.030 0.000 1.125 33 Y CB -0.503 37.968 38.460 0.019 0.000 0.975 33 Y HN -0.108 nan 8.280 nan 0.000 0.492 34 L N 0.283 121.620 121.223 0.190 0.000 1.971 34 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 34 L C 2.459 179.405 176.870 0.127 0.000 1.072 34 L CA 2.116 56.998 54.840 0.070 0.000 0.758 34 L CB -0.688 41.415 42.059 0.073 0.000 0.889 34 L HN 0.169 nan 8.230 nan 0.000 0.433 35 K N -0.564 120.001 120.400 0.275 0.000 2.211 35 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 35 K C 1.797 178.457 176.600 0.099 0.000 1.047 35 K CA 1.424 57.869 56.287 0.264 0.000 0.935 35 K CB -0.219 32.364 32.500 0.137 0.000 0.728 35 K HN 0.377 nan 8.250 nan 0.000 0.452 36 D N 0.494 120.889 120.400 -0.007 0.000 2.106 36 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 36 D C 1.872 178.096 176.300 -0.126 0.000 0.977 36 D CA 1.560 55.513 54.000 -0.078 0.000 0.844 36 D CB 0.253 40.978 40.800 -0.125 0.000 1.002 36 D HN 0.069 nan 8.370 nan 0.000 0.461 37 V N -0.278 119.477 119.914 -0.265 0.000 2.951 37 V HA 0.177 4.297 4.120 -0.000 0.000 0.255 37 V C 1.479 177.507 176.094 -0.109 0.000 1.088 37 V CA 0.120 62.275 62.300 -0.242 0.000 1.109 37 V CB -0.425 31.134 31.823 -0.441 0.000 0.724 37 V HN 0.015 nan 8.190 nan 0.000 0.471 38 I N 1.959 122.495 120.570 -0.057 0.000 2.416 38 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 38 I C 1.355 177.544 176.117 0.122 0.000 1.051 38 I CA -0.012 61.300 61.300 0.019 0.000 1.375 38 I CB 1.419 39.383 38.000 -0.061 0.000 1.407 38 I HN 0.287 nan 8.210 nan 0.000 0.516 39 I N 1.601 122.228 120.570 0.095 0.000 3.462 39 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 39 I C 1.031 177.225 176.117 0.128 0.000 1.236 39 I CA -0.013 61.345 61.300 0.097 0.000 1.418 39 I CB -0.117 37.921 38.000 0.063 0.000 1.102 39 I HN 0.534 nan 8.210 nan 0.000 0.441 40 T N 1.368 116.019 114.554 0.162 0.000 2.904 40 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 40 T C -2.257 172.593 174.700 0.249 0.000 1.018 40 T CA -1.578 60.630 62.100 0.180 0.000 1.075 40 T CB 0.584 69.570 68.868 0.197 0.000 0.986 40 T HN 0.087 nan 8.240 nan 0.000 0.523 41 P HA 0.292 nan 4.420 nan 0.000 0.268 41 P C -0.841 176.609 177.300 0.249 0.000 1.205 41 P CA -0.120 63.057 63.100 0.130 0.000 0.771 41 P CB -0.007 31.731 31.700 0.064 0.000 0.858 42 F N -1.301 118.668 119.950 0.031 0.000 2.770 42 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 42 F C -1.336 174.482 175.800 0.030 0.000 1.154 42 F CA -1.096 56.924 58.000 0.033 0.000 0.923 42 F CB 1.126 40.149 39.000 0.037 0.000 1.301 42 F HN 0.216 nan 8.300 nan 0.000 0.449 43 E N 0.818 121.118 120.200 0.165 0.000 2.264 43 E HA 0.749 5.099 4.350 -0.000 0.000 0.260 43 E C -1.582 175.158 176.600 0.235 0.000 0.961 43 E CA -1.496 54.939 56.400 0.058 0.000 0.834 43 E CB 2.908 32.645 29.700 0.061 0.000 1.230 43 E HN 0.483 nan 8.360 nan 0.000 0.412 44 V N 2.082 122.080 119.914 0.141 0.000 2.443 44 V HA 0.171 4.291 4.120 -0.000 0.000 0.293 44 V C -0.708 175.477 176.094 0.152 0.000 1.021 44 V CA -0.704 61.712 62.300 0.192 0.000 0.848 44 V CB 1.579 33.510 31.823 0.180 0.000 0.998 44 V HN 0.552 nan 8.190 nan 0.000 0.424 45 E N 4.201 124.494 120.200 0.156 0.000 2.103 45 E HA 0.239 4.589 4.350 -0.000 0.000 0.254 45 E C -1.155 175.550 176.600 0.176 0.000 0.940 45 E CA -0.387 56.093 56.400 0.133 0.000 0.771 45 E CB 1.507 31.261 29.700 0.090 0.000 1.153 45 E HN 0.608 nan 8.360 nan 0.000 0.428 46 Y N 3.420 123.749 120.300 0.048 0.000 2.320 46 Y HA 0.378 4.928 4.550 -0.000 0.000 0.324 46 Y C -0.374 175.547 175.900 0.036 0.000 1.190 46 Y CA -0.432 57.696 58.100 0.046 0.000 1.215 46 Y CB 0.755 39.244 38.460 0.049 0.000 1.221 46 Y HN 0.204 nan 8.280 nan 0.000 0.486 47 R N 4.204 124.329 120.500 -0.625 0.000 2.566 47 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 47 R C -2.058 173.881 176.300 -0.602 0.000 1.071 47 R CA -0.971 54.812 56.100 -0.529 0.000 0.915 47 R CB 1.560 31.734 30.300 -0.210 0.000 1.228 47 R HN 0.504 nan 8.270 nan 0.000 0.449 48 V N 4.618 124.270 119.914 -0.438 0.000 2.325 48 V HA 0.476 4.596 4.120 -0.000 0.000 0.280 48 V C 0.375 176.387 176.094 -0.137 0.000 1.016 48 V CA -0.679 61.473 62.300 -0.247 0.000 0.818 48 V CB 1.188 32.919 31.823 -0.154 0.000 1.019 48 V HN 0.657 nan 8.190 nan 0.000 0.434 49 I N 2.782 123.288 120.570 -0.106 0.000 2.910 49 I HA 0.807 4.977 4.170 -0.000 0.000 0.310 49 I C -2.800 173.278 176.117 -0.066 0.000 1.043 49 I CA -2.965 58.289 61.300 -0.077 0.000 1.053 49 I CB 2.507 40.466 38.000 -0.067 0.000 1.242 49 I HN 0.273 nan 8.210 nan 0.000 0.452 50 P HA 0.128 nan 4.420 nan 0.000 0.274 50 P C -1.267 176.004 177.300 -0.048 0.000 1.237 50 P CA -0.094 62.972 63.100 -0.055 0.000 0.793 50 P CB 0.341 32.013 31.700 -0.046 0.000 0.977 51 D N -0.287 120.084 120.400 -0.048 0.000 2.767 51 D HA 0.024 4.664 4.640 -0.000 0.000 0.231 51 D C -0.477 175.804 176.300 -0.032 0.000 1.105 51 D CA 0.045 54.022 54.000 -0.038 0.000 1.024 51 D CB -0.767 40.010 40.800 -0.038 0.000 1.123 51 D HN 0.254 nan 8.370 nan 0.000 0.470 52 E N 0.630 120.812 120.200 -0.030 0.000 2.129 52 E HA 0.193 4.543 4.350 -0.000 0.000 0.268 52 E C 0.879 177.465 176.600 -0.023 0.000 0.900 52 E CA -0.786 55.599 56.400 -0.025 0.000 0.755 52 E CB 1.861 31.546 29.700 -0.025 0.000 1.117 52 E HN 0.183 nan 8.360 nan 0.000 0.410 53 R N 3.027 123.515 120.500 -0.020 0.000 2.143 53 R HA -0.304 4.036 4.340 -0.000 0.000 0.239 53 R C 1.531 177.820 176.300 -0.019 0.000 1.126 53 R CA 2.730 58.819 56.100 -0.019 0.000 0.927 53 R CB -0.151 30.140 30.300 -0.016 0.000 0.860 53 R HN 0.617 nan 8.270 nan 0.000 0.433 54 D N -0.359 120.031 120.400 -0.018 0.000 2.126 54 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 54 D C 1.898 178.186 176.300 -0.019 0.000 1.001 54 D CA 1.697 55.687 54.000 -0.017 0.000 0.841 54 D CB -0.207 40.584 40.800 -0.015 0.000 0.949 54 D HN 0.243 nan 8.370 nan 0.000 0.446 55 L N 0.367 121.577 121.223 -0.021 0.000 2.046 55 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 55 L C 2.207 179.061 176.870 -0.026 0.000 1.077 55 L CA 1.439 56.265 54.840 -0.024 0.000 0.747 55 L CB -0.587 41.456 42.059 -0.027 0.000 0.896 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 I N -0.643 119.911 120.570 -0.026 0.000 2.163 56 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 56 I C 2.400 178.503 176.117 -0.024 0.000 1.085 56 I CA 1.597 62.881 61.300 -0.027 0.000 1.347 56 I CB -0.398 37.587 38.000 -0.025 0.000 1.044 56 I HN 0.368 nan 8.210 nan 0.000 0.408 57 E N 0.851 121.038 120.200 -0.022 0.000 2.077 57 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 57 E C 2.198 178.787 176.600 -0.019 0.000 0.989 57 E CA 1.133 57.522 56.400 -0.020 0.000 0.800 57 E CB -0.008 29.681 29.700 -0.018 0.000 0.746 57 E HN 0.414 nan 8.360 nan 0.000 0.452 58 K N 0.098 120.487 120.400 -0.019 0.000 2.032 58 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 58 K C 2.304 178.894 176.600 -0.018 0.000 1.048 58 K CA 1.825 58.101 56.287 -0.017 0.000 0.927 58 K CB -0.232 32.258 32.500 -0.017 0.000 0.712 58 K HN 0.079 nan 8.250 nan 0.000 0.441 59 T N 1.973 116.514 114.554 -0.022 0.000 2.746 59 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 59 T C 1.853 176.542 174.700 -0.018 0.000 1.039 59 T CA 1.100 63.186 62.100 -0.023 0.000 1.142 59 T CB -0.203 68.645 68.868 -0.033 0.000 0.866 59 T HN 0.116 nan 8.240 nan 0.000 0.444 60 L N 0.118 121.330 121.223 -0.019 0.000 2.191 60 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 60 L C 2.330 179.191 176.870 -0.015 0.000 1.103 60 L CA 0.987 55.816 54.840 -0.017 0.000 0.769 60 L CB -0.578 41.468 42.059 -0.022 0.000 0.908 60 L HN 0.293 nan 8.230 nan 0.000 0.438 61 I N -0.641 119.920 120.570 -0.015 0.000 2.277 61 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 61 I C 2.279 178.391 176.117 -0.008 0.000 1.094 61 I CA 0.971 62.264 61.300 -0.012 0.000 1.393 61 I CB -0.244 37.749 38.000 -0.012 0.000 1.078 61 I HN 0.198 nan 8.210 nan 0.000 0.417 62 E N 0.781 120.975 120.200 -0.008 0.000 2.267 62 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 62 E C 2.148 178.748 176.600 -0.000 0.000 0.998 62 E CA 0.988 57.385 56.400 -0.005 0.000 0.830 62 E CB 0.083 29.778 29.700 -0.008 0.000 0.751 62 E HN 0.512 nan 8.360 nan 0.000 0.491 63 L N -0.638 120.585 121.223 -0.000 0.000 2.286 63 L HA 0.093 4.433 4.340 -0.000 0.000 0.203 63 L C 2.445 179.319 176.870 0.008 0.000 1.068 63 L CA 0.507 55.352 54.840 0.008 0.000 0.811 63 L CB -0.230 41.834 42.059 0.009 0.000 0.989 63 L HN 0.055 nan 8.230 nan 0.000 0.467 64 A N 0.510 123.330 122.820 -0.000 0.000 1.858 64 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 64 A C 1.797 179.381 177.584 -0.000 0.000 1.190 64 A CA 2.174 54.209 52.037 -0.003 0.000 0.617 64 A CB -0.420 18.573 19.000 -0.011 0.000 0.827 64 A HN 0.370 nan 8.150 nan 0.000 0.443 65 D N -1.539 118.860 120.400 -0.001 0.000 2.323 65 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 65 D C 1.879 178.181 176.300 0.004 0.000 0.973 65 D CA 1.083 55.083 54.000 0.000 0.000 0.890 65 D CB -0.320 40.478 40.800 -0.003 0.000 1.011 65 D HN 0.682 nan 8.370 nan 0.000 0.499 66 E N 0.740 120.943 120.200 0.004 0.000 2.014 66 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 66 E C 1.186 177.793 176.600 0.011 0.000 0.980 66 E CA 0.671 57.075 56.400 0.006 0.000 0.807 66 E CB 0.309 30.011 29.700 0.003 0.000 0.770 66 E HN -0.176 nan 8.360 nan 0.000 0.451 67 K N -0.038 120.370 120.400 0.014 0.000 2.525 67 K HA 0.059 4.379 4.320 -0.000 0.000 0.192 67 K C 0.568 177.184 176.600 0.026 0.000 1.029 67 K CA 0.730 57.030 56.287 0.021 0.000 1.029 67 K CB 0.202 32.717 32.500 0.025 0.000 0.814 67 K HN 0.403 nan 8.250 nan 0.000 0.503 68 G N 1.767 110.580 108.800 0.021 0.000 2.323 68 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.292 68 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.292 68 G C 0.241 175.159 174.900 0.031 0.000 1.040 68 G CA 0.168 45.283 45.100 0.024 0.000 0.942 68 G HN 0.315 nan 8.290 nan 0.000 0.506 69 C N 0.107 119.424 119.300 0.028 0.000 2.601 69 C HA 0.543 5.003 4.460 -0.000 0.000 0.409 69 C C 1.925 176.926 174.990 0.018 0.000 1.293 69 C CA 0.309 59.346 59.018 0.032 0.000 2.101 69 C CB 1.345 29.102 27.740 0.029 0.000 2.639 69 C HN 0.577 nan 8.230 nan 0.000 0.592 70 S N 0.901 116.612 115.700 0.019 0.000 2.511 70 S HA 0.226 4.696 4.470 -0.000 0.000 0.214 70 S C -0.110 174.482 174.600 -0.014 0.000 0.997 70 S CA 0.052 58.254 58.200 0.003 0.000 0.908 70 S CB -0.057 63.149 63.200 0.010 0.000 0.803 70 S HN 0.648 nan 8.310 nan 0.000 0.504 71 L N 0.911 122.128 121.223 -0.010 0.000 2.513 71 L HA 0.598 4.938 4.340 -0.000 0.000 0.261 71 L C -2.098 174.767 176.870 -0.008 0.000 0.945 71 L CA -0.442 54.384 54.840 -0.023 0.000 0.848 71 L CB 1.508 43.547 42.059 -0.033 0.000 1.334 71 L HN -0.006 nan 8.230 nan 0.000 0.407 72 I N 5.623 126.183 120.570 -0.018 0.000 2.478 72 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 72 I C -1.133 174.980 176.117 -0.007 0.000 1.042 72 I CA -0.531 60.768 61.300 -0.003 0.000 1.067 72 I CB 1.921 39.915 38.000 -0.010 0.000 1.233 72 I HN 0.437 nan 8.210 nan 0.000 0.431 73 L N 5.932 127.165 121.223 0.016 0.000 2.305 73 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 73 L C 0.251 177.138 176.870 0.029 0.000 1.013 73 L CA -0.495 54.355 54.840 0.016 0.000 0.819 73 L CB 1.937 44.011 42.059 0.025 0.000 1.227 73 L HN 0.613 nan 8.230 nan 0.000 0.417 74 T N -1.113 113.450 114.554 0.014 0.000 2.925 74 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 74 T C -0.240 174.475 174.700 0.024 0.000 1.021 74 T CA -0.712 61.400 62.100 0.019 0.000 1.042 74 T CB 2.170 71.039 68.868 0.002 0.000 1.037 74 T HN 0.489 nan 8.240 nan 0.000 0.481 75 T N 0.423 114.997 114.554 0.034 0.000 3.011 75 T HA 0.655 5.005 4.350 -0.000 0.000 0.303 75 T C -0.118 174.600 174.700 0.030 0.000 0.997 75 T CA 0.730 62.852 62.100 0.036 0.000 1.007 75 T CB 0.081 68.984 68.868 0.058 0.000 1.017 75 T HN 1.953 nan 8.240 nan 0.000 0.443 76 G N 2.210 111.021 108.800 0.018 0.000 2.515 76 G HA2 0.420 4.380 3.960 -0.000 0.000 0.686 76 G HA3 0.420 4.380 3.960 -0.000 0.000 0.686 76 G C 0.537 175.436 174.900 -0.002 0.000 1.274 76 G CA 0.325 45.430 45.100 0.008 0.000 0.874 76 G HN 2.065 nan 8.290 nan 0.000 0.631 77 G N -1.062 107.733 108.800 -0.008 0.000 2.273 77 G HA2 0.140 4.100 3.960 -0.000 0.000 0.280 77 G HA3 0.140 4.100 3.960 -0.000 0.000 0.280 77 G C 0.932 175.827 174.900 -0.008 0.000 1.047 77 G CA 1.675 46.768 45.100 -0.012 0.000 0.869 77 G HN 2.563 nan 8.290 nan 0.000 0.502 78 T N -3.026 111.526 114.554 -0.004 0.000 3.145 78 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 78 T C 1.259 175.959 174.700 -0.001 0.000 1.003 78 T CA 0.838 62.937 62.100 -0.002 0.000 0.901 78 T CB 1.177 70.046 68.868 0.002 0.000 1.112 78 T HN 1.224 nan 8.240 nan 0.000 0.535 79 G N 2.306 111.105 108.800 -0.002 0.000 2.525 79 G HA2 0.534 4.494 3.960 -0.000 0.000 0.287 79 G HA3 0.534 4.494 3.960 -0.000 0.000 0.287 79 G C -1.357 173.541 174.900 -0.003 0.000 1.350 79 G CA -1.428 43.671 45.100 -0.001 0.000 1.039 79 G HN 0.069 nan 8.290 nan 0.000 0.513 80 P HA 0.105 nan 4.420 nan 0.000 0.227 80 P C 0.878 178.175 177.300 -0.004 0.000 1.161 80 P CA 0.692 63.791 63.100 -0.003 0.000 0.788 80 P CB 0.113 31.812 31.700 -0.002 0.000 0.822 81 A N 2.742 125.559 122.820 -0.005 0.000 2.531 81 A HA 0.136 4.456 4.320 -0.000 0.000 0.236 81 A C -0.678 176.902 177.584 -0.008 0.000 1.062 81 A CA -0.737 51.296 52.037 -0.006 0.000 0.760 81 A CB -0.649 18.347 19.000 -0.007 0.000 0.995 81 A HN 0.118 nan 8.150 nan 0.000 0.501 82 P HA -0.195 nan 4.420 nan 0.000 0.218 82 P C 1.132 178.425 177.300 -0.011 0.000 1.146 82 P CA 1.272 64.367 63.100 -0.009 0.000 0.813 82 P CB 0.103 31.799 31.700 -0.008 0.000 0.778 83 R N -0.388 120.105 120.500 -0.013 0.000 2.153 83 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 83 R C 0.083 176.373 176.300 -0.017 0.000 1.072 83 R CA 0.475 56.566 56.100 -0.016 0.000 0.990 83 R CB -0.426 29.862 30.300 -0.019 0.000 0.889 83 R HN 0.203 nan 8.270 nan 0.000 0.452 84 D N 1.011 121.402 120.400 -0.014 0.000 2.357 84 D HA -0.021 4.619 4.640 -0.000 0.000 0.265 84 D C 0.722 177.015 176.300 -0.012 0.000 1.334 84 D CA 0.298 54.290 54.000 -0.013 0.000 0.984 84 D CB 0.980 41.774 40.800 -0.010 0.000 1.077 84 D HN 0.035 nan 8.370 nan 0.000 0.514 85 V N -0.192 119.714 119.914 -0.015 0.000 3.253 85 V HA 0.090 4.210 4.120 -0.000 0.000 0.320 85 V C 1.616 177.701 176.094 -0.015 0.000 1.442 85 V CA -0.258 62.034 62.300 -0.014 0.000 1.097 85 V CB 0.292 32.106 31.823 -0.015 0.000 1.008 85 V HN 0.230 nan 8.190 nan 0.000 0.463 86 T N 2.312 116.857 114.554 -0.015 0.000 2.699 86 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 86 T C -0.226 174.465 174.700 -0.016 0.000 1.036 86 T CA 2.770 64.861 62.100 -0.016 0.000 1.147 86 T CB -0.986 67.874 68.868 -0.013 0.000 0.862 86 T HN 0.519 nan 8.240 nan 0.000 0.446 87 P HA 0.002 nan 4.420 nan 0.000 0.217 87 P C 1.298 178.589 177.300 -0.015 0.000 1.150 87 P CA 0.979 64.071 63.100 -0.014 0.000 0.832 87 P CB 0.029 31.724 31.700 -0.009 0.000 0.787 88 E N -0.160 120.031 120.200 -0.014 0.000 2.051 88 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 88 E C 2.170 178.760 176.600 -0.016 0.000 0.991 88 E CA 1.578 57.970 56.400 -0.014 0.000 0.799 88 E CB -1.224 28.468 29.700 -0.013 0.000 0.748 88 E HN 0.084 nan 8.360 nan 0.000 0.449 89 A N 0.145 122.954 122.820 -0.018 0.000 1.940 89 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 89 A C 2.322 179.892 177.584 -0.022 0.000 1.176 89 A CA 2.069 54.094 52.037 -0.019 0.000 0.631 89 A CB -0.926 18.062 19.000 -0.020 0.000 0.814 89 A HN 0.272 nan 8.150 nan 0.000 0.446 90 T N -0.193 114.346 114.554 -0.025 0.000 2.857 90 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 90 T C 1.792 176.472 174.700 -0.032 0.000 1.048 90 T CA 1.279 63.360 62.100 -0.031 0.000 1.139 90 T CB -0.176 68.671 68.868 -0.036 0.000 0.874 90 T HN 0.496 nan 8.240 nan 0.000 0.455 91 E N 1.640 121.824 120.200 -0.026 0.000 2.051 91 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 91 E C 2.531 179.117 176.600 -0.023 0.000 0.991 91 E CA 1.166 57.551 56.400 -0.024 0.000 0.799 91 E CB -0.431 29.258 29.700 -0.018 0.000 0.748 91 E HN 0.498 nan 8.360 nan 0.000 0.449 92 A N 1.156 123.964 122.820 -0.020 0.000 2.178 92 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 92 A C 2.298 179.870 177.584 -0.020 0.000 1.157 92 A CA 1.490 53.516 52.037 -0.018 0.000 0.689 92 A CB -0.352 18.638 19.000 -0.016 0.000 0.787 92 A HN 0.205 nan 8.150 nan 0.000 0.465 93 V N -4.976 114.924 119.914 -0.023 0.000 3.661 93 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 93 V C 0.754 176.831 176.094 -0.028 0.000 1.315 93 V CA -0.314 61.971 62.300 -0.024 0.000 1.072 93 V CB -1.145 30.663 31.823 -0.025 0.000 0.830 93 V HN 0.375 nan 8.190 nan 0.000 0.443 94 C N 1.375 120.656 119.300 -0.032 0.000 2.351 94 C HA 0.662 5.122 4.460 -0.000 0.000 0.359 94 C C 1.260 176.232 174.990 -0.029 0.000 1.193 94 C CA -0.038 58.958 59.018 -0.037 0.000 2.270 94 C CB 1.380 29.090 27.740 -0.049 0.000 2.369 94 C HN 0.593 nan 8.230 nan 0.000 0.553 95 E N -0.204 119.978 120.200 -0.029 0.000 2.511 95 E HA 0.162 4.512 4.350 -0.000 0.000 0.209 95 E C -0.033 176.554 176.600 -0.022 0.000 0.986 95 E CA 0.302 56.689 56.400 -0.022 0.000 0.974 95 E CB 0.339 30.028 29.700 -0.019 0.000 1.030 95 E HN 0.492 nan 8.360 nan 0.000 0.490 96 K N 0.770 121.153 120.400 -0.028 0.000 2.588 96 K HA 0.302 4.622 4.320 -0.000 0.000 0.250 96 K C -1.247 175.331 176.600 -0.037 0.000 0.972 96 K CA -0.495 55.776 56.287 -0.026 0.000 0.821 96 K CB 0.988 33.473 32.500 -0.025 0.000 1.249 96 K HN -0.099 nan 8.250 nan 0.000 0.442 97 M N 3.417 123.000 119.600 -0.028 0.000 2.471 97 M HA 0.482 4.962 4.480 -0.000 0.000 0.309 97 M C -0.406 175.883 176.300 -0.019 0.000 1.186 97 M CA -0.771 54.507 55.300 -0.036 0.000 1.008 97 M CB 0.688 33.275 32.600 -0.022 0.000 1.551 97 M HN 0.481 nan 8.290 nan 0.000 0.477 98 L N 3.170 124.381 121.223 -0.021 0.000 2.442 98 L HA 0.298 4.638 4.340 -0.000 0.000 0.261 98 L C -1.515 175.431 176.870 0.127 0.000 1.000 98 L CA -1.234 53.641 54.840 0.058 0.000 0.882 98 L CB 1.684 43.767 42.059 0.040 0.000 1.207 98 L HN 0.464 nan 8.230 nan 0.000 0.443 99 P HA -0.135 nan 4.420 nan 0.000 0.220 99 P C 1.422 178.792 177.300 0.117 0.000 1.148 99 P CA 1.156 64.310 63.100 0.091 0.000 0.803 99 P CB 0.422 32.154 31.700 0.053 0.000 0.782 100 G N -0.656 108.230 108.800 0.142 0.000 2.450 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 100 G C 1.358 176.282 174.900 0.040 0.000 1.130 100 G CA 0.288 45.429 45.100 0.069 0.000 0.760 100 G HN 0.190 nan 8.290 nan 0.000 0.557 101 F N 1.229 121.173 119.950 -0.009 0.000 2.060 101 F HA 0.048 4.575 4.527 -0.000 0.000 0.295 101 F C 2.991 178.782 175.800 -0.015 0.000 1.120 101 F CA 1.084 59.076 58.000 -0.013 0.000 1.205 101 F CB -0.540 38.452 39.000 -0.012 0.000 0.986 101 F HN 0.186 nan 8.300 nan 0.000 0.470 102 G N -0.451 108.463 108.800 0.190 0.000 2.440 102 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 102 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 102 G C 1.452 176.381 174.900 0.048 0.000 1.154 102 G CA 1.045 46.201 45.100 0.093 0.000 0.767 102 G HN 0.339 nan 8.290 nan 0.000 0.552 103 E N -0.454 119.769 120.200 0.039 0.000 2.023 103 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 103 E C 2.396 178.989 176.600 -0.013 0.000 1.003 103 E CA 1.129 57.534 56.400 0.009 0.000 0.809 103 E CB -0.253 29.449 29.700 0.004 0.000 0.755 103 E HN 0.311 nan 8.360 nan 0.000 0.449 104 L N 0.627 121.828 121.223 -0.036 0.000 2.046 104 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 104 L C 2.150 178.991 176.870 -0.048 0.000 1.077 104 L CA 1.688 56.489 54.840 -0.065 0.000 0.747 104 L CB -0.340 41.642 42.059 -0.129 0.000 0.896 104 L HN 0.197 nan 8.230 nan 0.000 0.432 105 M N -1.191 118.392 119.600 -0.028 0.000 2.117 105 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 105 M C 2.406 178.700 176.300 -0.010 0.000 1.065 105 M CA 1.700 56.992 55.300 -0.013 0.000 1.114 105 M CB -0.397 32.215 32.600 0.019 0.000 1.361 105 M HN 0.191 nan 8.290 nan 0.000 0.408 106 R N -0.273 120.226 120.500 -0.002 0.000 2.092 106 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 106 R C 2.237 178.531 176.300 -0.010 0.000 1.119 106 R CA 1.276 57.374 56.100 -0.003 0.000 0.970 106 R CB -0.306 29.995 30.300 0.002 0.000 0.864 106 R HN 0.494 nan 8.270 nan 0.000 0.440 107 Q N 0.490 120.280 119.800 -0.016 0.000 2.050 107 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 107 Q C 2.159 178.147 176.000 -0.021 0.000 0.980 107 Q CA 2.162 57.953 55.803 -0.020 0.000 0.840 107 Q CB 0.100 28.821 28.738 -0.027 0.000 0.898 107 Q HN 0.347 nan 8.270 nan 0.000 0.424 108 V N -2.589 117.309 119.914 -0.026 0.000 2.548 108 V HA -0.102 4.017 4.120 -0.000 0.000 0.249 108 V C 1.978 178.061 176.094 -0.019 0.000 1.055 108 V CA 1.806 64.091 62.300 -0.025 0.000 1.065 108 V CB -0.551 31.252 31.823 -0.033 0.000 0.681 108 V HN 0.151 nan 8.190 nan 0.000 0.462 109 S N 0.466 116.156 115.700 -0.016 0.000 2.402 109 S HA 0.069 4.539 4.470 -0.000 0.000 0.229 109 S C 1.882 176.477 174.600 -0.008 0.000 1.021 109 S CA 1.573 59.767 58.200 -0.011 0.000 0.974 109 S CB -0.452 62.743 63.200 -0.008 0.000 0.800 109 S HN 0.564 nan 8.310 nan 0.000 0.484 110 L N 1.370 122.588 121.223 -0.009 0.000 2.131 110 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 110 L C 2.186 179.051 176.870 -0.007 0.000 1.092 110 L CA 1.269 56.105 54.840 -0.007 0.000 0.759 110 L CB -0.347 41.707 42.059 -0.008 0.000 0.903 110 L HN 0.334 nan 8.230 nan 0.000 0.435 111 K N -0.532 119.863 120.400 -0.009 0.000 2.089 111 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 111 K C 1.820 178.416 176.600 -0.005 0.000 1.048 111 K CA 1.750 58.032 56.287 -0.008 0.000 0.926 111 K CB -0.058 32.436 32.500 -0.009 0.000 0.714 111 K HN 0.509 nan 8.250 nan 0.000 0.448 112 Q N -0.317 119.481 119.800 -0.005 0.000 2.316 112 Q HA 0.066 4.406 4.340 -0.000 0.000 0.235 112 Q C -0.318 175.681 176.000 -0.001 0.000 0.863 112 Q CA 0.030 55.831 55.803 -0.003 0.000 0.939 112 Q CB 1.516 30.253 28.738 -0.002 0.000 1.108 112 Q HN 0.139 nan 8.270 nan 0.000 0.522 113 V N -1.988 117.925 119.914 -0.002 0.000 2.357 113 V HA 0.368 4.487 4.120 -0.000 0.000 0.281 113 V C -2.613 173.480 176.094 -0.001 0.000 1.015 113 V CA -2.105 60.195 62.300 -0.001 0.000 0.827 113 V CB 1.520 33.343 31.823 0.000 0.000 1.018 113 V HN -0.140 nan 8.190 nan 0.000 0.432 114 P HA -0.123 nan 4.420 nan 0.000 0.216 114 P C 1.432 178.732 177.300 -0.001 0.000 1.150 114 P CA 2.227 65.327 63.100 -0.001 0.000 0.843 114 P CB 0.011 31.711 31.700 -0.001 0.000 0.787 115 T N -3.964 110.590 114.554 0.000 0.000 3.317 115 T HA 0.338 4.688 4.350 -0.000 0.000 0.250 115 T C 1.509 176.210 174.700 0.001 0.000 1.106 115 T CA 0.369 62.470 62.100 0.001 0.000 0.986 115 T CB -0.710 68.160 68.868 0.002 0.000 1.010 115 T HN -0.012 nan 8.240 nan 0.000 0.560 116 A N 2.207 125.027 122.820 0.000 0.000 2.067 116 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 116 A C 2.153 179.737 177.584 0.001 0.000 1.158 116 A CA 0.909 52.946 52.037 -0.000 0.000 0.661 116 A CB -0.787 18.212 19.000 -0.002 0.000 0.801 116 A HN 0.859 nan 8.150 nan 0.000 0.452 117 I N -3.376 117.194 120.570 0.000 0.000 3.176 117 I HA 0.011 4.181 4.170 -0.000 0.000 0.275 117 I C 1.327 177.445 176.117 0.001 0.000 1.298 117 I CA 0.722 62.023 61.300 0.000 0.000 1.445 117 I CB -0.198 37.802 38.000 -0.000 0.000 1.075 117 I HN 0.141 nan 8.210 nan 0.000 0.482 118 L N 0.402 121.626 121.223 0.001 0.000 2.529 118 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 118 L C 1.427 178.299 176.870 0.002 0.000 1.113 118 L CA 0.005 54.846 54.840 0.001 0.000 0.861 118 L CB -0.220 41.840 42.059 0.001 0.000 1.012 118 L HN 0.246 nan 8.230 nan 0.000 0.461 119 S N 0.721 116.423 115.700 0.003 0.000 2.531 119 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 119 S C 0.974 175.577 174.600 0.006 0.000 1.305 119 S CA -0.333 57.870 58.200 0.004 0.000 1.058 119 S CB 0.520 63.724 63.200 0.006 0.000 0.899 119 S HN 0.278 nan 8.310 nan 0.000 0.493 120 R N 2.674 123.177 120.500 0.005 0.000 2.552 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.314 120 R C 0.091 176.395 176.300 0.007 0.000 1.041 120 R CA -0.176 55.927 56.100 0.005 0.000 1.076 120 R CB 0.218 30.519 30.300 0.001 0.000 1.290 120 R HN 0.692 nan 8.270 nan 0.000 0.563 121 Q N 0.813 120.620 119.800 0.011 0.000 2.304 121 Q HA -0.014 4.326 4.340 -0.000 0.000 0.301 121 Q C 0.204 176.217 176.000 0.023 0.000 1.063 121 Q CA 0.937 56.750 55.803 0.015 0.000 0.947 121 Q CB 0.894 29.646 28.738 0.023 0.000 1.201 121 Q HN -0.037 nan 8.270 nan 0.000 0.389 122 T N -0.324 114.238 114.554 0.013 0.000 2.696 122 T HA 0.797 5.147 4.350 -0.000 0.000 0.291 122 T C -1.923 172.759 174.700 -0.030 0.000 1.095 122 T CA -0.242 61.865 62.100 0.011 0.000 1.026 122 T CB 1.597 70.463 68.868 -0.003 0.000 1.390 122 T HN 0.649 nan 8.240 nan 0.000 0.513 123 A N -0.061 122.711 122.820 -0.081 0.000 2.486 123 A HA 0.911 5.231 4.320 -0.000 0.000 0.300 123 A C -0.189 177.266 177.584 -0.214 0.000 1.048 123 A CA -0.121 51.765 52.037 -0.252 0.000 0.696 123 A CB 1.613 20.236 19.000 -0.628 0.000 1.278 123 A HN 1.240 nan 8.150 nan 0.000 0.405 124 G N -0.231 108.437 108.800 -0.221 0.000 2.708 124 G HA2 0.643 4.603 3.960 -0.000 0.000 0.289 124 G HA3 0.643 4.603 3.960 -0.000 0.000 0.289 124 G C -1.511 173.300 174.900 -0.148 0.000 1.416 124 G CA -0.579 44.431 45.100 -0.149 0.000 0.829 124 G HN 0.715 nan 8.290 nan 0.000 0.480 125 I N 0.331 120.841 120.570 -0.100 0.000 2.436 125 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 125 I C -0.203 175.879 176.117 -0.058 0.000 1.010 125 I CA -0.695 60.555 61.300 -0.083 0.000 1.098 125 I CB 2.333 40.291 38.000 -0.069 0.000 1.266 125 I HN 0.358 nan 8.210 nan 0.000 0.434 126 R N 5.209 125.678 120.500 -0.052 0.000 2.472 126 R HA 0.555 4.895 4.340 -0.000 0.000 0.294 126 R C 0.366 176.647 176.300 -0.031 0.000 1.243 126 R CA 0.318 56.395 56.100 -0.038 0.000 1.023 126 R CB 1.022 31.301 30.300 -0.035 0.000 1.157 126 R HN 0.933 nan 8.270 nan 0.000 0.530 127 G N 2.087 110.871 108.800 -0.027 0.000 2.543 127 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.286 127 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.286 127 G C 0.286 175.171 174.900 -0.025 0.000 1.153 127 G CA 0.420 45.507 45.100 -0.022 0.000 0.968 127 G HN 0.790 nan 8.290 nan 0.000 0.544 128 S N -0.894 114.794 115.700 -0.020 0.000 2.583 128 S HA 0.497 4.967 4.470 -0.000 0.000 0.239 128 S C 0.496 175.081 174.600 -0.025 0.000 0.966 128 S CA 0.743 58.930 58.200 -0.021 0.000 0.973 128 S CB -0.119 63.075 63.200 -0.010 0.000 0.794 128 S HN 1.588 nan 8.310 nan 0.000 0.463 129 C N 1.668 120.950 119.300 -0.031 0.000 2.456 129 C HA 0.817 5.277 4.460 -0.000 0.000 0.325 129 C C -0.550 174.405 174.990 -0.058 0.000 1.217 129 C CA -1.053 57.944 59.018 -0.036 0.000 1.687 129 C CB 0.742 28.466 27.740 -0.026 0.000 2.270 129 C HN 0.681 nan 8.230 nan 0.000 0.499 130 L N 6.957 128.138 121.223 -0.070 0.000 2.307 130 L HA 0.763 5.103 4.340 -0.000 0.000 0.284 130 L C -0.753 176.045 176.870 -0.119 0.000 1.023 130 L CA -0.025 54.746 54.840 -0.115 0.000 0.810 130 L CB 1.027 43.013 42.059 -0.122 0.000 1.231 130 L HN 0.663 nan 8.230 nan 0.000 0.423 131 I N 5.502 125.980 120.570 -0.154 0.000 2.433 131 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 131 I C -1.005 175.001 176.117 -0.186 0.000 1.001 131 I CA -0.915 60.308 61.300 -0.128 0.000 1.119 131 I CB 1.983 39.928 38.000 -0.093 0.000 1.289 131 I HN 0.278 nan 8.210 nan 0.000 0.438 132 V N 4.668 124.503 119.914 -0.132 0.000 2.686 132 V HA 0.294 4.414 4.120 -0.000 0.000 0.306 132 V C -0.501 175.569 176.094 -0.041 0.000 1.065 132 V CA -0.862 61.367 62.300 -0.119 0.000 0.894 132 V CB 2.076 33.853 31.823 -0.077 0.000 1.004 132 V HN 0.714 nan 8.190 nan 0.000 0.424 133 N N 4.780 123.466 118.700 -0.024 0.000 2.408 133 N HA 0.604 5.344 4.740 -0.000 0.000 0.257 133 N C -0.889 174.628 175.510 0.013 0.000 1.064 133 N CA -0.449 52.598 53.050 -0.004 0.000 0.952 133 N CB 1.100 39.585 38.487 -0.005 0.000 1.093 133 N HN 0.516 nan 8.380 nan 0.000 0.490 134 L N 3.183 124.411 121.223 0.009 0.000 2.352 134 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 134 L C -1.816 175.058 176.870 0.007 0.000 1.034 134 L CA -2.080 52.763 54.840 0.005 0.000 0.806 134 L CB 1.297 43.351 42.059 -0.008 0.000 1.244 134 L HN 0.333 nan 8.230 nan 0.000 0.447 135 P HA 0.083 nan 4.420 nan 0.000 0.286 135 P C 0.042 177.351 177.300 0.014 0.000 1.293 135 P CA -0.238 62.866 63.100 0.007 0.000 0.770 135 P CB 0.829 32.530 31.700 0.002 0.000 1.206 136 G N -0.925 107.887 108.800 0.020 0.000 2.939 136 G HA2 0.050 4.010 3.960 -0.000 0.000 0.216 136 G HA3 0.050 4.010 3.960 -0.000 0.000 0.216 136 G C 0.494 175.415 174.900 0.036 0.000 1.125 136 G CA 0.021 45.142 45.100 0.034 0.000 0.766 136 G HN 0.316 nan 8.290 nan 0.000 0.541 137 K N 0.880 121.293 120.400 0.023 0.000 2.201 137 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 137 K C -1.730 174.878 176.600 0.013 0.000 1.027 137 K CA -1.880 54.419 56.287 0.020 0.000 0.909 137 K CB 2.247 34.756 32.500 0.015 0.000 1.062 137 K HN -0.183 nan 8.250 nan 0.000 0.465 138 P HA -0.297 nan 4.420 nan 0.000 0.216 138 P C 1.192 178.495 177.300 0.004 0.000 1.157 138 P CA 1.230 64.336 63.100 0.011 0.000 0.880 138 P CB 0.266 31.974 31.700 0.014 0.000 0.791 139 Q N -0.330 119.473 119.800 0.005 0.000 2.050 139 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 139 Q C 2.144 178.140 176.000 -0.007 0.000 0.980 139 Q CA 2.078 57.882 55.803 0.002 0.000 0.840 139 Q CB -0.744 27.996 28.738 0.003 0.000 0.898 139 Q HN 0.164 nan 8.270 nan 0.000 0.424 140 S N 0.829 116.526 115.700 -0.007 0.000 2.368 140 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 140 S C 2.077 176.661 174.600 -0.027 0.000 1.030 140 S CA 1.125 59.318 58.200 -0.013 0.000 0.999 140 S CB -0.267 62.930 63.200 -0.006 0.000 0.844 140 S HN 0.371 nan 8.310 nan 0.000 0.459 141 I N 1.247 121.799 120.570 -0.028 0.000 2.163 141 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 141 I C 2.712 178.769 176.117 -0.101 0.000 1.085 141 I CA 1.109 62.376 61.300 -0.056 0.000 1.347 141 I CB -0.303 37.672 38.000 -0.042 0.000 1.044 141 I HN 0.161 nan 8.210 nan 0.000 0.408 142 K N 0.886 121.246 120.400 -0.068 0.000 2.009 142 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 142 K C 2.115 178.675 176.600 -0.067 0.000 1.049 142 K CA 2.057 58.304 56.287 -0.066 0.000 0.929 142 K CB -0.641 31.858 32.500 -0.003 0.000 0.714 142 K HN 0.392 nan 8.250 nan 0.000 0.440 143 V N -1.064 118.825 119.914 -0.042 0.000 2.407 143 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 143 V C 2.565 178.627 176.094 -0.054 0.000 1.055 143 V CA 1.702 63.981 62.300 -0.035 0.000 1.049 143 V CB -1.298 30.511 31.823 -0.023 0.000 0.662 143 V HN 0.169 nan 8.190 nan 0.000 0.455 144 C N 0.193 119.454 119.300 -0.065 0.000 2.462 144 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 144 C C 2.783 177.714 174.990 -0.098 0.000 1.253 144 C CA 1.261 60.240 59.018 -0.065 0.000 1.713 144 C CB -1.161 26.550 27.740 -0.048 0.000 2.049 144 C HN 0.595 nan 8.230 nan 0.000 0.477 145 L N 0.712 121.824 121.223 -0.185 0.000 2.042 145 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 145 L C 2.319 179.099 176.870 -0.149 0.000 1.076 145 L CA 1.562 56.221 54.840 -0.302 0.000 0.749 145 L CB -0.807 40.750 42.059 -0.836 0.000 0.893 145 L HN 0.376 nan 8.230 nan 0.000 0.432 146 D N 0.039 120.390 120.400 -0.082 0.000 2.182 146 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 146 D C 2.124 178.421 176.300 -0.004 0.000 0.986 146 D CA 1.554 55.571 54.000 0.027 0.000 0.847 146 D CB 0.072 40.892 40.800 0.033 0.000 0.942 146 D HN 0.376 nan 8.370 nan 0.000 0.467 147 A N 0.448 123.240 122.820 -0.046 0.000 1.935 147 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 147 A C 2.351 179.864 177.584 -0.118 0.000 1.178 147 A CA 1.355 53.346 52.037 -0.076 0.000 0.640 147 A CB -0.221 18.728 19.000 -0.086 0.000 0.825 147 A HN 0.229 nan 8.150 nan 0.000 0.447 148 V N -4.034 115.813 119.914 -0.111 0.000 3.125 148 V HA 0.033 4.153 4.120 -0.000 0.000 0.249 148 V C 2.153 178.234 176.094 -0.022 0.000 1.113 148 V CA 1.459 63.661 62.300 -0.164 0.000 1.106 148 V CB -0.585 31.166 31.823 -0.121 0.000 0.768 148 V HN 0.277 nan 8.190 nan 0.000 0.468 149 M N 2.054 121.677 119.600 0.039 0.000 2.144 149 M HA -0.002 4.478 4.480 -0.000 0.000 0.260 149 M C -0.312 176.039 176.300 0.086 0.000 1.067 149 M CA 1.974 57.337 55.300 0.104 0.000 1.095 149 M CB -1.751 30.967 32.600 0.197 0.000 1.365 149 M HN 0.271 nan 8.290 nan 0.000 0.406 150 P HA -0.084 nan 4.420 nan 0.000 0.218 150 P C 0.503 177.860 177.300 0.096 0.000 1.146 150 P CA 2.008 65.145 63.100 0.062 0.000 0.813 150 P CB -0.154 31.558 31.700 0.019 0.000 0.778 151 A N -2.303 120.560 122.820 0.072 0.000 2.390 151 A HA 0.179 4.499 4.320 -0.000 0.000 0.232 151 A C 1.818 179.527 177.584 0.207 0.000 1.233 151 A CA -0.138 51.984 52.037 0.143 0.000 0.907 151 A CB -0.858 18.175 19.000 0.056 0.000 0.967 151 A HN 0.048 nan 8.150 nan 0.000 0.512 152 I N 0.467 121.145 120.570 0.180 0.000 2.163 152 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 152 I C -0.602 175.576 176.117 0.100 0.000 1.081 152 I CA 1.309 62.717 61.300 0.180 0.000 1.353 152 I CB -1.059 37.029 38.000 0.145 0.000 1.054 152 I HN 0.148 nan 8.210 nan 0.000 0.407 153 P HA -0.239 nan 4.420 nan 0.000 0.216 153 P C 1.576 178.887 177.300 0.019 0.000 1.153 153 P CA 1.559 64.646 63.100 -0.022 0.000 0.858 153 P CB -0.150 31.503 31.700 -0.079 0.000 0.789 154 Y N -0.419 119.863 120.300 -0.030 0.000 2.242 154 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 154 Y C 2.470 178.383 175.900 0.022 0.000 1.137 154 Y CA 0.788 58.883 58.100 -0.007 0.000 1.181 154 Y CB -1.212 37.275 38.460 0.045 0.000 0.989 154 Y HN 0.011 nan 8.280 nan 0.000 0.527 155 C N 0.354 119.669 119.300 0.025 0.000 2.413 155 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 155 C C 2.701 177.630 174.990 -0.101 0.000 1.236 155 C CA 1.545 60.535 59.018 -0.048 0.000 1.735 155 C CB -1.515 26.281 27.740 0.093 0.000 2.031 155 C HN 0.617 nan 8.230 nan 0.000 0.474 156 I N 0.928 121.462 120.570 -0.060 0.000 2.361 156 I HA -0.144 4.025 4.170 -0.000 0.000 0.251 156 I C 2.063 178.133 176.117 -0.078 0.000 1.133 156 I CA 1.638 62.901 61.300 -0.062 0.000 1.413 156 I CB -0.637 37.336 38.000 -0.046 0.000 1.073 156 I HN 0.379 nan 8.210 nan 0.000 0.424 157 D N 1.096 121.430 120.400 -0.110 0.000 2.117 157 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 157 D C 2.305 178.525 176.300 -0.134 0.000 0.982 157 D CA 1.186 55.132 54.000 -0.090 0.000 0.828 157 D CB -0.271 40.491 40.800 -0.063 0.000 0.967 157 D HN 0.294 nan 8.370 nan 0.000 0.464 158 L N 0.861 121.927 121.223 -0.261 0.000 2.362 158 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 158 L C 1.934 178.730 176.870 -0.123 0.000 1.134 158 L CA 0.581 55.281 54.840 -0.234 0.000 0.807 158 L CB -0.367 41.483 42.059 -0.348 0.000 0.927 158 L HN 0.137 nan 8.230 nan 0.000 0.447 159 I N -3.908 116.603 120.570 -0.098 0.000 3.914 159 I HA 0.438 4.608 4.170 -0.000 0.000 0.333 159 I C 1.002 177.096 176.117 -0.039 0.000 1.449 159 I CA 0.103 61.366 61.300 -0.061 0.000 1.135 159 I CB 0.026 37.991 38.000 -0.059 0.000 1.073 159 I HN 0.102 nan 8.210 nan 0.000 0.401 160 G N 1.367 110.147 108.800 -0.033 0.000 2.198 160 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 160 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 160 G C 0.368 175.267 174.900 -0.001 0.000 1.042 160 G CA -0.043 45.051 45.100 -0.011 0.000 0.791 160 G HN 0.864 nan 8.290 nan 0.000 0.502 161 G N -0.921 107.875 108.800 -0.006 0.000 0.000 161 G HA2 0.885 4.845 3.960 -0.000 0.000 0.000 161 G HA3 0.885 4.845 3.960 -0.000 0.000 0.000 161 G C 0.658 175.577 174.900 0.032 0.000 0.000 161 G CA 0.169 45.272 45.100 0.005 0.000 0.000 161 G HN 1.483 nan 8.290 nan 0.000 0.000 162 A N -1.158 121.687 122.820 0.042 0.000 2.346 162 A HA 0.453 4.773 4.320 -0.000 0.000 0.255 162 A C -0.830 176.817 177.584 0.106 0.000 1.113 162 A CA -0.163 51.924 52.037 0.083 0.000 0.798 162 A CB 0.091 19.139 19.000 0.081 0.000 1.073 162 A HN 0.716 nan 8.150 nan 0.000 0.502 163 Y N 0.268 120.585 120.300 0.028 0.000 2.404 163 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 163 Y C -0.395 175.526 175.900 0.036 0.000 0.970 163 Y CA -0.254 57.865 58.100 0.032 0.000 1.180 163 Y CB 0.488 38.967 38.460 0.031 0.000 1.138 163 Y HN 0.416 nan 8.280 nan 0.000 0.510 164 I N 5.835 126.304 120.570 -0.168 0.000 2.474 164 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 164 I C -0.867 175.150 176.117 -0.168 0.000 1.005 164 I CA -0.750 60.500 61.300 -0.083 0.000 1.113 164 I CB 1.767 39.705 38.000 -0.102 0.000 1.289 164 I HN 0.504 nan 8.210 nan 0.000 0.436 165 D N 3.137 123.527 120.400 -0.016 0.000 2.671 165 D HA 0.373 5.012 4.640 -0.000 0.000 0.232 165 D C -1.101 175.207 176.300 0.013 0.000 1.114 165 D CA -0.112 53.887 54.000 -0.000 0.000 0.858 165 D CB 2.866 43.745 40.800 0.132 0.000 1.544 165 D HN 0.467 nan 8.370 nan 0.000 0.471 166 T N 0.713 115.267 114.554 0.001 0.000 2.918 166 T HA 0.248 4.598 4.350 -0.000 0.000 0.286 166 T C -0.676 174.026 174.700 0.003 0.000 1.026 166 T CA -0.687 61.408 62.100 -0.009 0.000 1.031 166 T CB 1.293 70.147 68.868 -0.023 0.000 1.046 166 T HN 0.246 nan 8.240 nan 0.000 0.479 167 D N 4.445 124.840 120.400 -0.009 0.000 2.356 167 D HA 0.133 4.773 4.640 -0.000 0.000 0.272 167 D C -0.989 175.309 176.300 -0.003 0.000 1.337 167 D CA -1.914 52.084 54.000 -0.003 0.000 0.970 167 D CB 1.116 41.908 40.800 -0.015 0.000 1.092 167 D HN 0.306 nan 8.370 nan 0.000 0.516 168 P HA -0.188 nan 4.420 nan 0.000 0.225 168 P C 0.595 177.901 177.300 0.010 0.000 1.141 168 P CA 0.814 63.922 63.100 0.014 0.000 0.774 168 P CB 0.276 31.986 31.700 0.018 0.000 0.760 169 N N -0.769 117.933 118.700 0.004 0.000 2.353 169 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 169 N C 1.463 176.972 175.510 -0.002 0.000 1.098 169 N CA 0.399 53.450 53.050 0.003 0.000 0.872 169 N CB 0.145 38.632 38.487 0.001 0.000 0.970 169 N HN 0.075 nan 8.380 nan 0.000 0.467 170 K N -1.383 119.011 120.400 -0.010 0.000 2.312 170 K HA 0.303 4.623 4.320 -0.000 0.000 0.206 170 K C -0.563 176.035 176.600 -0.002 0.000 1.121 170 K CA 0.412 56.686 56.287 -0.021 0.000 0.923 170 K CB 1.277 33.739 32.500 -0.064 0.000 1.162 170 K HN -0.166 nan 8.250 nan 0.000 0.478 171 V N 1.860 121.774 119.914 -0.001 0.000 2.817 171 V HA 0.163 4.283 4.120 -0.000 0.000 0.303 171 V C -1.587 174.524 176.094 0.029 0.000 1.151 171 V CA -1.086 61.231 62.300 0.028 0.000 0.929 171 V CB 1.956 33.810 31.823 0.052 0.000 1.030 171 V HN 0.059 nan 8.190 nan 0.000 0.427 172 K N 3.835 124.261 120.400 0.043 0.000 2.264 172 K HA 0.707 5.027 4.320 -0.000 0.000 0.277 172 K C 0.120 176.764 176.600 0.074 0.000 1.067 172 K CA -0.020 56.298 56.287 0.053 0.000 0.900 172 K CB 1.151 33.689 32.500 0.064 0.000 1.124 172 K HN 0.914 nan 8.250 nan 0.000 0.469 173 A N 5.815 128.666 122.820 0.051 0.000 2.475 173 A HA 0.169 4.488 4.320 -0.000 0.000 0.293 173 A C -0.531 177.093 177.584 0.066 0.000 1.252 173 A CA -0.365 51.705 52.037 0.056 0.000 0.920 173 A CB -0.826 18.175 19.000 0.001 0.000 1.125 173 A HN 0.782 nan 8.150 nan 0.000 0.528 174 F N 3.752 123.677 119.950 -0.042 0.000 2.495 174 F HA 0.450 4.977 4.527 -0.000 0.000 0.365 174 F C 0.756 176.453 175.800 -0.172 0.000 1.090 174 F CA 0.606 58.552 58.000 -0.090 0.000 1.235 174 F CB 0.486 39.432 39.000 -0.090 0.000 1.119 174 F HN 0.620 nan 8.300 nan 0.000 0.562 175 R N 5.157 125.112 120.500 -0.908 0.000 2.855 175 R HA 0.380 4.720 4.340 -0.000 0.000 0.266 175 R C -2.529 173.080 176.300 -1.151 0.000 1.034 175 R CA -2.168 53.393 56.100 -0.899 0.000 0.944 175 R CB 1.331 31.405 30.300 -0.377 0.000 1.219 175 R HN 0.411 nan 8.270 nan 0.000 0.474 176 P HA -0.129 nan 4.420 nan 0.000 0.255 176 P C -0.539 176.507 177.300 -0.424 0.000 1.161 176 P CA 0.555 63.354 63.100 -0.501 0.000 0.768 176 P CB 0.131 31.693 31.700 -0.230 0.000 0.746 177 K N 0.000 120.164 120.400 -0.393 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 177 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543