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 1y6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD SSHNVLD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 V N 3.166 123.052 119.914 -0.047 0.000 2.508 2 V HA 0.351 4.470 4.120 -0.001 0.000 0.281 2 V C 0.552 176.635 176.094 -0.019 0.000 1.041 2 V CA 0.121 62.398 62.300 -0.038 0.000 1.016 2 V CB 0.443 32.191 31.823 -0.125 0.000 0.984 2 V HN 0.655 nan 8.190 nan 0.000 0.478 3 R N 3.255 123.755 120.500 -0.000 0.000 2.758 3 R HA 0.455 4.794 4.340 -0.001 0.000 0.265 3 R C -0.111 176.199 176.300 0.016 0.000 1.016 3 R CA -1.073 55.027 56.100 0.001 0.000 1.040 3 R CB 1.339 31.634 30.300 -0.009 0.000 1.152 3 R HN 0.486 nan 8.270 nan 0.000 0.503 4 K N 2.329 122.738 120.400 0.015 0.000 2.368 4 K HA 0.130 4.449 4.320 -0.001 0.000 0.282 4 K C -0.412 176.200 176.600 0.020 0.000 1.035 4 K CA 0.098 56.400 56.287 0.024 0.000 0.973 4 K CB 0.403 32.916 32.500 0.021 0.000 0.957 4 K HN 0.475 nan 8.250 nan 0.000 0.474 5 I N 6.374 126.961 120.570 0.030 0.000 2.325 5 I HA 0.104 4.273 4.170 -0.001 0.000 0.291 5 I C 0.424 176.557 176.117 0.028 0.000 1.019 5 I CA -0.607 60.706 61.300 0.022 0.000 1.302 5 I CB 0.822 38.843 38.000 0.034 0.000 1.401 5 I HN 0.368 nan 8.210 nan 0.000 0.485 6 L N 7.139 128.373 121.223 0.018 0.000 2.453 6 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 6 L C 0.585 177.481 176.870 0.044 0.000 1.182 6 L CA -0.128 54.728 54.840 0.027 0.000 0.858 6 L CB 0.026 42.095 42.059 0.018 0.000 1.120 6 L HN 0.585 nan 8.230 nan 0.000 0.474 7 R N 2.366 122.896 120.500 0.050 0.000 2.596 7 R HA 0.429 4.768 4.340 -0.001 0.000 0.267 7 R C -0.123 176.213 176.300 0.061 0.000 1.026 7 R CA -1.038 55.101 56.100 0.066 0.000 1.087 7 R CB 1.344 31.683 30.300 0.066 0.000 1.132 7 R HN 0.567 nan 8.270 nan 0.000 0.531 8 M N 1.027 120.667 119.600 0.068 0.000 2.261 8 M HA -0.011 4.468 4.480 -0.001 0.000 0.350 8 M C 0.641 176.964 176.300 0.038 0.000 1.343 8 M CA 2.170 57.498 55.300 0.047 0.000 1.003 8 M CB 0.267 32.888 32.600 0.036 0.000 1.848 8 M HN 0.950 nan 8.290 nan 0.000 0.456 9 G N 2.892 111.707 108.800 0.025 0.000 2.352 9 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.204 9 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.204 9 G C -0.222 174.691 174.900 0.021 0.000 1.004 9 G CA 0.015 45.128 45.100 0.022 0.000 0.648 9 G HN 0.747 nan 8.290 nan 0.000 0.491 10 D N 1.998 122.413 120.400 0.025 0.000 2.339 10 D HA 0.399 5.038 4.640 -0.001 0.000 0.256 10 D C -0.620 175.691 176.300 0.018 0.000 1.214 10 D CA -1.503 52.510 54.000 0.022 0.000 0.877 10 D CB 1.577 42.392 40.800 0.025 0.000 1.111 10 D HN 0.090 nan 8.370 nan 0.000 0.478 11 P HA -0.166 nan 4.420 nan 0.000 0.217 11 P C 1.660 178.968 177.300 0.013 0.000 1.148 11 P CA 0.571 63.678 63.100 0.011 0.000 0.834 11 P CB 0.305 32.010 31.700 0.009 0.000 0.783 12 I N -1.554 119.025 120.570 0.015 0.000 2.208 12 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 12 I C 1.915 178.046 176.117 0.023 0.000 1.097 12 I CA 1.417 62.727 61.300 0.016 0.000 1.363 12 I CB -1.503 36.504 38.000 0.013 0.000 1.051 12 I HN -0.010 nan 8.210 nan 0.000 0.413 13 L N 0.170 121.412 121.223 0.032 0.000 2.447 13 L HA -0.152 4.187 4.340 -0.001 0.000 0.225 13 L C 1.936 178.834 176.870 0.047 0.000 1.148 13 L CA 1.448 56.322 54.840 0.057 0.000 0.808 13 L CB -1.038 41.063 42.059 0.069 0.000 0.928 13 L HN 0.151 nan 8.230 nan 0.000 0.448 14 R N -1.276 119.237 120.500 0.021 0.000 2.432 14 R HA 0.154 4.493 4.340 -0.001 0.000 0.260 14 R C 0.268 176.571 176.300 0.004 0.000 0.935 14 R CA -0.014 56.090 56.100 0.005 0.000 1.080 14 R CB 0.190 30.486 30.300 -0.006 0.000 1.155 14 R HN 0.017 nan 8.270 nan 0.000 0.531 15 K N 0.283 120.690 120.400 0.012 0.000 2.098 15 K HA 0.307 4.626 4.320 -0.001 0.000 0.244 15 K C 0.270 176.877 176.600 0.012 0.000 1.014 15 K CA -0.703 55.589 56.287 0.009 0.000 0.917 15 K CB 0.979 33.486 32.500 0.011 0.000 1.072 15 K HN -0.129 nan 8.250 nan 0.000 0.477 16 I N 1.172 121.747 120.570 0.009 0.000 2.396 16 I HA 0.118 4.287 4.170 -0.001 0.000 0.292 16 I C 0.545 176.671 176.117 0.015 0.000 0.999 16 I CA -0.206 61.100 61.300 0.010 0.000 1.310 16 I CB 1.120 39.123 38.000 0.006 0.000 1.404 16 I HN 0.342 nan 8.210 nan 0.000 0.496 17 S N 5.339 121.050 115.700 0.019 0.000 2.554 17 S HA 0.279 4.748 4.470 -0.001 0.000 0.278 17 S C 0.052 174.665 174.600 0.022 0.000 1.242 17 S CA -0.660 57.553 58.200 0.022 0.000 1.051 17 S CB 1.060 64.276 63.200 0.027 0.000 0.986 17 S HN 0.430 nan 8.310 nan 0.000 0.502 18 E N 2.401 122.614 120.200 0.023 0.000 2.283 18 E HA 0.286 4.635 4.350 -0.001 0.000 0.271 18 E C -2.386 174.230 176.600 0.027 0.000 1.031 18 E CA -2.107 54.306 56.400 0.022 0.000 0.868 18 E CB 0.476 30.188 29.700 0.019 0.000 1.094 18 E HN 0.291 nan 8.360 nan 0.000 0.401 19 P HA -0.034 nan 4.420 nan 0.000 0.270 19 P C -0.799 176.515 177.300 0.023 0.000 1.223 19 P CA -0.056 63.059 63.100 0.025 0.000 0.785 19 P CB 0.515 32.225 31.700 0.017 0.000 0.923 20 V N 1.061 120.987 119.914 0.021 0.000 2.547 20 V HA 0.385 4.504 4.120 -0.001 0.000 0.299 20 V C 0.720 176.788 176.094 -0.043 0.000 1.040 20 V CA -0.340 61.959 62.300 -0.003 0.000 0.913 20 V CB 1.466 33.292 31.823 0.004 0.000 0.992 20 V HN 0.689 nan 8.190 nan 0.000 0.449 21 T N 0.444 114.959 114.554 -0.065 0.000 2.874 21 T HA 0.327 4.676 4.350 -0.001 0.000 0.281 21 T C 0.859 175.489 174.700 -0.117 0.000 0.994 21 T CA -0.504 61.553 62.100 -0.071 0.000 1.015 21 T CB 1.204 70.040 68.868 -0.053 0.000 1.028 21 T HN 0.689 nan 8.240 nan 0.000 0.523 22 E N 0.489 120.633 120.200 -0.094 0.000 2.150 22 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 22 E C 1.368 177.897 176.600 -0.118 0.000 0.985 22 E CA 1.162 57.498 56.400 -0.107 0.000 0.814 22 E CB -0.045 29.610 29.700 -0.075 0.000 0.752 22 E HN 0.649 nan 8.360 nan 0.000 0.466 23 D N 0.946 121.291 120.400 -0.091 0.000 2.117 23 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 23 D C 1.782 178.020 176.300 -0.104 0.000 0.982 23 D CA 0.739 54.693 54.000 -0.076 0.000 0.828 23 D CB -0.236 40.535 40.800 -0.048 0.000 0.967 23 D HN 0.213 nan 8.370 nan 0.000 0.464 24 E N 0.670 120.793 120.200 -0.128 0.000 2.130 24 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 24 E C 2.201 178.600 176.600 -0.335 0.000 0.998 24 E CA 0.850 57.158 56.400 -0.152 0.000 0.806 24 E CB -0.154 29.468 29.700 -0.130 0.000 0.738 24 E HN 0.441 nan 8.360 nan 0.000 0.459 25 I N -1.657 118.568 120.570 -0.576 0.000 3.083 25 I HA -0.173 3.996 4.170 -0.001 0.000 0.273 25 I C 1.402 177.319 176.117 -0.333 0.000 1.297 25 I CA 1.007 61.678 61.300 -1.048 0.000 1.452 25 I CB -0.174 37.365 38.000 -0.770 0.000 1.078 25 I HN 0.050 nan 8.210 nan 0.000 0.484 26 Q N 1.589 121.307 119.800 -0.137 0.000 2.319 26 Q HA 0.117 4.457 4.340 -0.001 0.000 0.209 26 Q C 0.745 176.780 176.000 0.057 0.000 0.884 26 Q CA 0.383 56.185 55.803 -0.001 0.000 0.938 26 Q CB 0.502 29.229 28.738 -0.017 0.000 1.098 26 Q HN 0.698 nan 8.270 nan 0.000 0.517 27 T N -1.108 113.488 114.554 0.069 0.000 2.898 27 T HA 0.092 4.441 4.350 -0.001 0.000 0.301 27 T C 1.100 175.890 174.700 0.149 0.000 1.049 27 T CA -0.503 61.656 62.100 0.097 0.000 1.095 27 T CB 1.268 70.191 68.868 0.091 0.000 0.976 27 T HN 0.240 nan 8.240 nan 0.000 0.539 28 K N 1.151 121.611 120.400 0.101 0.000 2.148 28 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 28 K C 1.555 178.210 176.600 0.092 0.000 1.050 28 K CA 1.269 57.609 56.287 0.089 0.000 0.942 28 K CB -0.201 32.333 32.500 0.056 0.000 0.724 28 K HN 0.593 nan 8.250 nan 0.000 0.446 29 E N 1.077 121.336 120.200 0.098 0.000 2.058 29 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 29 E C 1.684 178.350 176.600 0.111 0.000 0.997 29 E CA 1.473 57.926 56.400 0.087 0.000 0.801 29 E CB -0.477 29.275 29.700 0.087 0.000 0.746 29 E HN 0.409 nan 8.360 nan 0.000 0.450 30 F N 1.592 121.556 119.950 0.023 0.000 2.095 30 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 30 F C 1.753 177.576 175.800 0.038 0.000 1.104 30 F CA 1.632 59.649 58.000 0.028 0.000 1.232 30 F CB -0.004 39.014 39.000 0.030 0.000 0.987 30 F HN -0.137 nan 8.300 nan 0.000 0.475 31 K N 0.390 120.825 120.400 0.058 0.000 2.097 31 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 31 K C 2.392 178.943 176.600 -0.082 0.000 1.049 31 K CA 1.786 58.049 56.287 -0.041 0.000 0.933 31 K CB -0.415 32.142 32.500 0.094 0.000 0.717 31 K HN 0.330 nan 8.250 nan 0.000 0.442 32 K N 1.193 121.571 120.400 -0.037 0.000 2.097 32 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 32 K C 1.928 178.487 176.600 -0.068 0.000 1.049 32 K CA 1.519 57.787 56.287 -0.031 0.000 0.933 32 K CB -0.884 31.613 32.500 -0.006 0.000 0.717 32 K HN 0.120 nan 8.250 nan 0.000 0.442 33 L N 0.410 121.561 121.223 -0.120 0.000 2.056 33 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 33 L C 2.264 179.012 176.870 -0.203 0.000 1.078 33 L CA 1.385 56.136 54.840 -0.148 0.000 0.749 33 L CB -0.204 41.761 42.059 -0.158 0.000 0.901 33 L HN 0.332 nan 8.230 nan 0.000 0.433 34 I N 0.527 120.900 120.570 -0.328 0.000 2.142 34 I HA -0.302 3.867 4.170 -0.001 0.000 0.240 34 I C 3.074 179.198 176.117 0.013 0.000 1.078 34 I CA 1.903 63.053 61.300 -0.251 0.000 1.343 34 I CB -1.776 36.036 38.000 -0.313 0.000 1.046 34 I HN 0.384 nan 8.210 nan 0.000 0.405 35 R N 0.799 121.316 120.500 0.029 0.000 2.091 35 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 35 R C 1.889 178.238 176.300 0.080 0.000 1.136 35 R CA 2.124 58.282 56.100 0.097 0.000 0.959 35 R CB -1.659 28.663 30.300 0.035 0.000 0.856 35 R HN 0.393 nan 8.270 nan 0.000 0.437 36 D N 0.137 120.542 120.400 0.008 0.000 2.144 36 D HA -0.086 4.553 4.640 -0.001 0.000 0.199 36 D C 2.046 178.338 176.300 -0.014 0.000 0.984 36 D CA 1.535 55.533 54.000 -0.004 0.000 0.834 36 D CB -0.167 40.616 40.800 -0.028 0.000 0.955 36 D HN 0.509 nan 8.370 nan 0.000 0.465 37 M N -0.943 118.616 119.600 -0.068 0.000 2.175 37 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 37 M C 1.862 178.077 176.300 -0.140 0.000 1.063 37 M CA 1.077 56.290 55.300 -0.144 0.000 1.119 37 M CB -0.205 32.238 32.600 -0.262 0.000 1.377 37 M HN -0.018 nan 8.290 nan 0.000 0.415 38 F N 0.790 120.719 119.950 -0.035 0.000 2.163 38 F HA -0.212 4.314 4.527 -0.001 0.000 0.297 38 F C 2.158 177.962 175.800 0.006 0.000 1.094 38 F CA 0.997 58.989 58.000 -0.014 0.000 1.290 38 F CB -0.298 38.692 39.000 -0.017 0.000 1.017 38 F HN 0.143 nan 8.300 nan 0.000 0.483 39 D N -0.282 120.230 120.400 0.187 0.000 2.092 39 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 39 D C 2.253 178.623 176.300 0.118 0.000 0.994 39 D CA 2.021 56.093 54.000 0.119 0.000 0.828 39 D CB -0.870 39.966 40.800 0.059 0.000 0.963 39 D HN 0.179 nan 8.370 nan 0.000 0.450 40 T N 1.069 115.671 114.554 0.080 0.000 2.708 40 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 40 T C 1.973 176.729 174.700 0.094 0.000 1.037 40 T CA 1.216 63.366 62.100 0.084 0.000 1.146 40 T CB -0.246 68.638 68.868 0.028 0.000 0.865 40 T HN 0.170 nan 8.240 nan 0.000 0.435 41 M N 0.815 120.447 119.600 0.054 0.000 2.086 41 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 41 M C 2.386 178.743 176.300 0.094 0.000 1.067 41 M CA 1.697 57.025 55.300 0.048 0.000 1.116 41 M CB -0.095 32.502 32.600 -0.004 0.000 1.348 41 M HN 0.091 nan 8.290 nan 0.000 0.407 42 R N -1.315 119.266 120.500 0.136 0.000 2.066 42 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 42 R C 2.273 178.649 176.300 0.126 0.000 1.131 42 R CA 1.873 58.053 56.100 0.134 0.000 0.955 42 R CB -0.918 29.470 30.300 0.146 0.000 0.851 42 R HN 0.528 nan 8.270 nan 0.000 0.432 43 H N 0.530 119.632 119.070 0.052 0.000 2.422 43 H HA -0.005 4.550 4.556 -0.001 0.000 0.298 43 H C 1.450 176.801 175.328 0.039 0.000 1.098 43 H CA 1.606 57.678 56.048 0.040 0.000 1.315 43 H CB 0.038 29.819 29.762 0.033 0.000 1.382 43 H HN 0.264 nan 8.280 nan 0.000 0.523 44 A N -0.097 122.713 122.820 -0.017 0.000 2.251 44 A HA 0.118 4.437 4.320 -0.001 0.000 0.209 44 A C 0.577 178.147 177.584 -0.023 0.000 1.187 44 A CA 0.569 52.571 52.037 -0.058 0.000 0.823 44 A CB -0.119 18.895 19.000 0.023 0.000 0.846 44 A HN 0.618 nan 8.150 nan 0.000 0.486 45 E N -1.270 118.933 120.200 0.005 0.000 2.513 45 E HA -0.169 4.180 4.350 -0.001 0.000 0.257 45 E C 0.610 177.262 176.600 0.087 0.000 1.098 45 E CA 0.169 56.591 56.400 0.037 0.000 0.752 45 E CB -1.835 27.868 29.700 0.006 0.000 1.324 45 E HN 0.721 nan 8.360 nan 0.000 0.403 46 G N -0.381 108.475 108.800 0.093 0.000 2.522 46 G HA2 0.454 4.413 3.960 -0.001 0.000 0.304 46 G HA3 0.454 4.413 3.960 -0.001 0.000 0.304 46 G C 0.984 175.951 174.900 0.112 0.000 1.210 46 G CA -0.132 45.041 45.100 0.122 0.000 0.960 46 G HN 0.391 nan 8.290 nan 0.000 0.497 47 V N -2.662 117.302 119.914 0.082 0.000 3.643 47 V HA 0.645 4.764 4.120 -0.001 0.000 0.280 47 V C 0.804 176.879 176.094 -0.031 0.000 1.351 47 V CA 0.641 62.959 62.300 0.029 0.000 1.073 47 V CB -0.164 31.642 31.823 -0.027 0.000 0.863 47 V HN 1.148 nan 8.190 nan 0.000 0.436 48 G N -0.019 108.755 108.800 -0.044 0.000 2.646 48 G HA2 0.652 4.611 3.960 -0.001 0.000 0.291 48 G HA3 0.652 4.611 3.960 -0.001 0.000 0.291 48 G C -2.318 172.546 174.900 -0.060 0.000 1.445 48 G CA -0.575 44.484 45.100 -0.067 0.000 0.814 48 G HN 0.414 nan 8.290 nan 0.000 0.495 49 L N 0.320 121.481 121.223 -0.103 0.000 2.565 49 L HA 0.817 5.156 4.340 -0.001 0.000 0.261 49 L C -0.381 176.396 176.870 -0.155 0.000 0.932 49 L CA -0.338 54.425 54.840 -0.129 0.000 0.878 49 L CB 1.849 43.822 42.059 -0.145 0.000 1.333 49 L HN 1.268 nan 8.230 nan 0.000 0.409 50 A N 3.171 125.879 122.820 -0.187 0.000 2.324 50 A HA 0.786 5.105 4.320 -0.001 0.000 0.330 50 A C 1.036 178.532 177.584 -0.146 0.000 1.165 50 A CA 0.006 51.957 52.037 -0.144 0.000 0.813 50 A CB 1.403 20.344 19.000 -0.098 0.000 1.197 50 A HN 1.330 nan 8.150 nan 0.000 0.484 51 A N 3.194 125.958 122.820 -0.093 0.000 1.927 51 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 51 A C -0.043 177.504 177.584 -0.061 0.000 1.185 51 A CA 2.228 54.222 52.037 -0.072 0.000 0.639 51 A CB -1.483 17.497 19.000 -0.034 0.000 0.820 51 A HN 0.645 nan 8.150 nan 0.000 0.451 52 P HA -0.192 nan 4.420 nan 0.000 0.219 52 P C 1.116 178.381 177.300 -0.058 0.000 1.146 52 P CA 1.373 64.453 63.100 -0.033 0.000 0.808 52 P CB -0.249 31.452 31.700 0.001 0.000 0.779 53 Q N -0.185 119.537 119.800 -0.130 0.000 2.364 53 Q HA -0.078 4.261 4.340 -0.001 0.000 0.209 53 Q C 1.889 177.849 176.000 -0.066 0.000 0.977 53 Q CA 0.962 56.686 55.803 -0.132 0.000 0.885 53 Q CB -0.418 28.178 28.738 -0.237 0.000 0.941 53 Q HN 0.464 nan 8.270 nan 0.000 0.464 54 I N -5.600 114.935 120.570 -0.058 0.000 3.927 54 I HA 0.469 4.638 4.170 -0.001 0.000 0.332 54 I C 0.786 176.890 176.117 -0.022 0.000 1.485 54 I CA 0.224 61.503 61.300 -0.035 0.000 1.131 54 I CB 0.580 38.556 38.000 -0.040 0.000 1.092 54 I HN 0.082 nan 8.210 nan 0.000 0.410 55 G N 2.006 110.794 108.800 -0.019 0.000 2.175 55 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.244 55 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.244 55 G C -0.071 174.826 174.900 -0.005 0.000 0.982 55 G CA -0.120 44.975 45.100 -0.008 0.000 0.641 55 G HN 0.313 nan 8.290 nan 0.000 0.527 56 I N 1.599 122.162 120.570 -0.011 0.000 2.307 56 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 56 I C 0.919 177.039 176.117 0.004 0.000 1.021 56 I CA -0.897 60.403 61.300 -0.001 0.000 1.224 56 I CB 1.121 39.119 38.000 -0.004 0.000 1.376 56 I HN 0.001 nan 8.210 nan 0.000 0.470 57 L N 7.037 128.267 121.223 0.012 0.000 2.437 57 L HA 0.158 4.497 4.340 -0.001 0.000 0.243 57 L C 0.275 177.159 176.870 0.024 0.000 1.346 57 L CA 0.028 54.877 54.840 0.016 0.000 1.233 57 L CB -0.603 41.465 42.059 0.016 0.000 1.436 57 L HN 0.404 nan 8.230 nan 0.000 0.416 58 K N 0.968 121.386 120.400 0.029 0.000 2.375 58 K HA 0.309 4.628 4.320 -0.001 0.000 0.249 58 K C -0.354 176.273 176.600 0.045 0.000 0.942 58 K CA -0.647 55.667 56.287 0.045 0.000 0.806 58 K CB 2.044 34.586 32.500 0.071 0.000 1.227 58 K HN 0.175 nan 8.250 nan 0.000 0.430 59 Q N 1.993 121.823 119.800 0.051 0.000 3.107 59 Q HA 0.204 4.544 4.340 -0.001 0.000 0.268 59 Q C -0.311 175.727 176.000 0.063 0.000 1.382 59 Q CA 0.340 56.171 55.803 0.048 0.000 0.927 59 Q CB -0.516 28.250 28.738 0.046 0.000 1.755 59 Q HN 0.306 nan 8.270 nan 0.000 0.545 60 I N 0.720 121.320 120.570 0.049 0.000 2.418 60 I HA 0.404 4.574 4.170 -0.001 0.000 0.287 60 I C -0.590 175.508 176.117 -0.031 0.000 1.008 60 I CA -0.984 60.345 61.300 0.049 0.000 1.104 60 I CB 1.883 39.925 38.000 0.069 0.000 1.264 60 I HN -0.043 nan 8.210 nan 0.000 0.438 61 V N 6.568 126.446 119.914 -0.061 0.000 2.638 61 V HA 0.490 4.609 4.120 -0.001 0.000 0.306 61 V C -0.367 175.612 176.094 -0.192 0.000 1.052 61 V CA -0.737 61.486 62.300 -0.127 0.000 0.885 61 V CB 2.530 34.274 31.823 -0.131 0.000 0.999 61 V HN 0.506 nan 8.190 nan 0.000 0.424 62 V N 3.881 123.624 119.914 -0.286 0.000 2.628 62 V HA 0.998 5.117 4.120 -0.001 0.000 0.306 62 V C -0.400 175.531 176.094 -0.271 0.000 1.045 62 V CA -0.612 61.424 62.300 -0.440 0.000 0.905 62 V CB 1.608 32.761 31.823 -1.117 0.000 0.997 62 V HN 0.972 nan 8.190 nan 0.000 0.436 63 V N 0.104 119.953 119.914 -0.108 0.000 3.160 63 V HA 1.139 5.258 4.120 -0.001 0.000 0.310 63 V C 0.088 176.263 176.094 0.134 0.000 1.181 63 V CA -0.316 61.984 62.300 0.000 0.000 1.047 63 V CB 1.348 33.195 31.823 0.040 0.000 1.068 63 V HN 2.517 nan 8.190 nan 0.000 0.441 64 G N 0.668 109.534 108.800 0.110 0.000 2.350 64 G HA2 0.571 4.531 3.960 -0.001 0.000 0.274 64 G HA3 0.571 4.531 3.960 -0.001 0.000 0.274 64 G C -0.753 174.217 174.900 0.117 0.000 1.621 64 G CA -0.048 45.135 45.100 0.138 0.000 0.935 64 G HN 2.352 nan 8.290 nan 0.000 0.694 65 S N 0.105 115.865 115.700 0.100 0.000 2.572 65 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 65 S C -1.106 173.542 174.600 0.079 0.000 1.150 65 S CA -0.711 57.549 58.200 0.100 0.000 0.944 65 S CB 2.571 65.843 63.200 0.121 0.000 1.071 65 S HN 1.202 nan 8.310 nan 0.000 0.479 66 E N 1.957 122.199 120.200 0.069 0.000 2.182 66 E HA 0.401 4.751 4.350 -0.001 0.000 0.258 66 E C -0.946 175.682 176.600 0.046 0.000 0.879 66 E CA -0.171 56.259 56.400 0.049 0.000 0.754 66 E CB 0.481 30.205 29.700 0.041 0.000 1.162 66 E HN 0.598 nan 8.360 nan 0.000 0.419 67 D N 2.818 123.241 120.400 0.038 0.000 2.697 67 D HA -0.260 4.379 4.640 -0.001 0.000 0.238 67 D C -0.538 175.789 176.300 0.046 0.000 1.152 67 D CA 0.485 54.504 54.000 0.032 0.000 0.666 67 D CB -0.794 40.020 40.800 0.023 0.000 1.037 67 D HN 0.573 nan 8.370 nan 0.000 0.423 68 N N 0.266 119.008 118.700 0.070 0.000 2.412 68 N HA 0.032 4.771 4.740 -0.001 0.000 0.258 68 N C 1.277 176.836 175.510 0.081 0.000 1.236 68 N CA 1.310 54.421 53.050 0.102 0.000 0.882 68 N CB 0.738 39.334 38.487 0.181 0.000 1.066 68 N HN 0.504 nan 8.380 nan 0.000 0.465 69 E N 4.319 124.550 120.200 0.052 0.000 2.250 69 E HA -0.038 4.311 4.350 -0.001 0.000 0.192 69 E C 1.840 178.424 176.600 -0.026 0.000 0.986 69 E CA 0.593 57.000 56.400 0.012 0.000 0.849 69 E CB -0.218 29.480 29.700 -0.003 0.000 0.797 69 E HN 0.702 nan 8.360 nan 0.000 0.482 70 R N -1.460 119.019 120.500 -0.036 0.000 2.189 70 R HA 0.044 4.384 4.340 -0.001 0.000 0.218 70 R C -0.095 175.923 176.300 -0.471 0.000 1.074 70 R CA 0.824 56.781 56.100 -0.237 0.000 0.991 70 R CB 0.069 30.224 30.300 -0.242 0.000 0.883 70 R HN 0.507 nan 8.270 nan 0.000 0.457 71 Y N -0.155 120.185 120.300 0.066 0.000 2.490 71 Y HA 0.231 4.780 4.550 -0.001 0.000 0.346 71 Y C -1.728 174.196 175.900 0.040 0.000 1.023 71 Y CA -2.169 55.988 58.100 0.096 0.000 1.142 71 Y CB 1.191 39.782 38.460 0.218 0.000 1.126 71 Y HN -0.037 nan 8.280 nan 0.000 0.647 72 P HA -0.197 nan 4.420 nan 0.000 0.219 72 P C 1.301 178.621 177.300 0.034 0.000 1.144 72 P CA 1.870 64.997 63.100 0.044 0.000 0.806 72 P CB 0.367 32.071 31.700 0.006 0.000 0.771 73 G N -0.800 108.031 108.800 0.051 0.000 2.986 73 G HA2 0.034 3.993 3.960 -0.001 0.000 0.213 73 G HA3 0.034 3.993 3.960 -0.001 0.000 0.213 73 G C 0.585 175.465 174.900 -0.033 0.000 1.156 73 G CA 0.328 45.441 45.100 0.022 0.000 0.763 73 G HN 0.414 nan 8.290 nan 0.000 0.547 74 T N 0.575 115.075 114.554 -0.092 0.000 2.868 74 T HA 0.531 4.880 4.350 -0.001 0.000 0.292 74 T C -2.241 172.261 174.700 -0.330 0.000 1.028 74 T CA -1.446 60.408 62.100 -0.411 0.000 1.059 74 T CB 1.913 70.247 68.868 -0.889 0.000 0.991 74 T HN -0.014 nan 8.240 nan 0.000 0.531 75 P HA 0.298 nan 4.420 nan 0.000 0.278 75 P C -0.705 176.553 177.300 -0.071 0.000 1.238 75 P CA -0.537 62.468 63.100 -0.159 0.000 0.794 75 P CB 0.631 32.266 31.700 -0.108 0.000 0.955 76 D N 0.705 121.099 120.400 -0.010 0.000 2.423 76 D HA 0.123 4.762 4.640 -0.001 0.000 0.238 76 D C -0.078 176.259 176.300 0.061 0.000 1.142 76 D CA 0.347 54.368 54.000 0.034 0.000 0.884 76 D CB 0.839 41.656 40.800 0.027 0.000 1.199 76 D HN 0.042 nan 8.370 nan 0.000 0.438 77 V N 4.059 124.021 119.914 0.080 0.000 2.407 77 V HA 0.244 4.363 4.120 -0.001 0.000 0.291 77 V C -2.092 174.041 176.094 0.065 0.000 1.018 77 V CA -1.586 60.752 62.300 0.065 0.000 0.842 77 V CB 1.839 33.691 31.823 0.049 0.000 0.996 77 V HN 0.432 nan 8.190 nan 0.000 0.426 78 P HA 0.133 nan 4.420 nan 0.000 0.268 78 P C -0.240 177.111 177.300 0.085 0.000 1.205 78 P CA -0.101 63.035 63.100 0.059 0.000 0.771 78 P CB 0.832 32.562 31.700 0.050 0.000 0.858 79 E N 2.954 123.209 120.200 0.091 0.000 2.376 79 E HA 0.143 4.492 4.350 -0.001 0.000 0.266 79 E C 0.581 177.276 176.600 0.159 0.000 1.009 79 E CA 0.089 56.590 56.400 0.167 0.000 0.902 79 E CB 0.423 30.184 29.700 0.101 0.000 0.972 79 E HN 0.479 nan 8.360 nan 0.000 0.439 80 R N 1.169 121.810 120.500 0.236 0.000 2.734 80 R HA 0.531 4.870 4.340 -0.001 0.000 0.271 80 R C -1.501 174.927 176.300 0.214 0.000 1.021 80 R CA -0.927 55.284 56.100 0.185 0.000 0.893 80 R CB 0.581 30.924 30.300 0.071 0.000 1.244 80 R HN 0.205 nan 8.270 nan 0.000 0.464 81 I N 1.888 122.578 120.570 0.200 0.000 2.336 81 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 81 I C -0.420 175.766 176.117 0.114 0.000 0.991 81 I CA -0.594 60.803 61.300 0.161 0.000 1.227 81 I CB 1.698 39.853 38.000 0.259 0.000 1.366 81 I HN 0.474 nan 8.210 nan 0.000 0.466 82 I N 7.391 127.955 120.570 -0.011 0.000 2.411 82 I HA 0.407 4.577 4.170 -0.001 0.000 0.284 82 I C -0.831 175.322 176.117 0.061 0.000 1.012 82 I CA -0.435 60.821 61.300 -0.074 0.000 1.119 82 I CB 0.861 38.548 38.000 -0.522 0.000 1.261 82 I HN 0.265 nan 8.210 nan 0.000 0.448 83 L N 5.583 126.943 121.223 0.229 0.000 2.334 83 L HA 0.488 4.827 4.340 -0.001 0.000 0.273 83 L C 0.456 177.430 176.870 0.174 0.000 1.013 83 L CA -0.834 54.115 54.840 0.181 0.000 0.816 83 L CB 1.349 43.520 42.059 0.187 0.000 1.278 83 L HN 0.624 nan 8.230 nan 0.000 0.431 84 N N 0.383 119.148 118.700 0.110 0.000 2.707 84 N HA -0.150 4.589 4.740 -0.001 0.000 0.253 84 N C -2.434 173.147 175.510 0.119 0.000 0.998 84 N CA -0.340 52.765 53.050 0.092 0.000 0.751 84 N CB -1.163 37.370 38.487 0.077 0.000 0.920 84 N HN 0.450 nan 8.380 nan 0.000 0.539 85 P HA 0.159 nan 4.420 nan 0.000 0.271 85 P C -0.374 176.968 177.300 0.070 0.000 1.218 85 P CA 0.084 63.243 63.100 0.098 0.000 0.780 85 P CB 1.460 33.130 31.700 -0.049 0.000 0.901 86 V N 4.679 124.650 119.914 0.095 0.000 2.524 86 V HA 0.364 4.483 4.120 -0.001 0.000 0.297 86 V C 0.240 176.375 176.094 0.068 0.000 1.035 86 V CA -0.467 61.873 62.300 0.067 0.000 0.867 86 V CB 1.630 33.495 31.823 0.070 0.000 1.004 86 V HN 0.427 nan 8.190 nan 0.000 0.426 87 I N 3.689 124.281 120.570 0.036 0.000 2.404 87 I HA 0.565 4.734 4.170 -0.001 0.000 0.293 87 I C -0.124 176.008 176.117 0.025 0.000 0.992 87 I CA -0.175 61.144 61.300 0.033 0.000 1.149 87 I CB 2.308 40.314 38.000 0.010 0.000 1.315 87 I HN 0.502 nan 8.210 nan 0.000 0.446 88 T N 6.563 121.136 114.554 0.032 0.000 2.840 88 T HA 0.367 4.716 4.350 -0.001 0.000 0.287 88 T C -2.577 172.133 174.700 0.017 0.000 0.991 88 T CA -1.363 60.750 62.100 0.022 0.000 0.964 88 T CB 1.799 70.684 68.868 0.027 0.000 0.954 88 T HN 0.212 nan 8.240 nan 0.000 0.438 89 P HA 0.248 nan 4.420 nan 0.000 0.268 89 P C 0.220 177.523 177.300 0.005 0.000 1.205 89 P CA -0.211 62.889 63.100 -0.000 0.000 0.771 89 P CB 0.663 32.357 31.700 -0.010 0.000 0.858 90 L N 0.411 121.638 121.223 0.006 0.000 2.664 90 L HA 0.230 4.569 4.340 -0.001 0.000 0.233 90 L C 1.010 177.883 176.870 0.004 0.000 1.113 90 L CA 0.471 55.317 54.840 0.009 0.000 0.896 90 L CB 0.364 42.432 42.059 0.016 0.000 1.163 90 L HN 0.414 nan 8.230 nan 0.000 0.497 91 T N -1.657 112.896 114.554 -0.001 0.000 2.843 91 T HA 0.294 4.644 4.350 -0.001 0.000 0.302 91 T C 0.111 174.806 174.700 -0.007 0.000 1.232 91 T CA -0.545 61.553 62.100 -0.003 0.000 1.009 91 T CB 1.744 70.610 68.868 -0.003 0.000 1.254 91 T HN -0.209 nan 8.240 nan 0.000 0.504 92 K N 1.023 121.420 120.400 -0.006 0.000 2.361 92 K HA 0.196 4.515 4.320 -0.001 0.000 0.194 92 K C -0.144 176.451 176.600 -0.009 0.000 1.032 92 K CA 0.127 56.409 56.287 -0.008 0.000 1.048 92 K CB 0.059 32.556 32.500 -0.005 0.000 0.842 92 K HN 0.561 nan 8.250 nan 0.000 0.526 93 D N 2.454 122.850 120.400 -0.006 0.000 2.424 93 D HA 0.022 4.661 4.640 -0.001 0.000 0.244 93 D C 0.602 176.895 176.300 -0.012 0.000 1.134 93 D CA 0.611 54.609 54.000 -0.004 0.000 0.881 93 D CB 1.054 41.854 40.800 0.000 0.000 1.191 93 D HN 0.148 nan 8.370 nan 0.000 0.445 94 T N -1.701 112.846 114.554 -0.010 0.000 2.906 94 T HA 0.655 5.004 4.350 -0.001 0.000 0.295 94 T C -0.407 174.286 174.700 -0.011 0.000 1.075 94 T CA -0.886 61.200 62.100 -0.024 0.000 1.005 94 T CB 1.517 70.362 68.868 -0.038 0.000 1.136 94 T HN 0.054 nan 8.240 nan 0.000 0.498 95 S N 0.438 116.123 115.700 -0.026 0.000 2.519 95 S HA 0.717 5.187 4.470 -0.001 0.000 0.309 95 S C 0.443 175.019 174.600 -0.040 0.000 1.100 95 S CA -0.821 57.382 58.200 0.005 0.000 1.059 95 S CB 1.339 64.548 63.200 0.016 0.000 1.008 95 S HN 1.151 nan 8.310 nan 0.000 0.478 96 G N 1.285 110.066 108.800 -0.031 0.000 2.503 96 G HA2 0.624 4.583 3.960 -0.001 0.000 0.257 96 G HA3 0.624 4.583 3.960 -0.001 0.000 0.257 96 G C -1.197 173.597 174.900 -0.177 0.000 1.214 96 G CA -0.143 44.733 45.100 -0.374 0.000 0.839 96 G HN 0.524 nan 8.290 nan 0.000 0.559 97 F N 0.147 119.702 119.950 -0.660 0.000 2.622 97 F HA 0.400 4.926 4.527 -0.001 0.000 0.318 97 F C -1.532 174.148 175.800 -0.201 0.000 1.135 97 F CA -1.546 56.337 58.000 -0.195 0.000 1.015 97 F CB 1.326 40.278 39.000 -0.080 0.000 1.275 97 F HN 0.514 nan 8.300 nan 0.000 0.457 98 W N 5.843 126.844 121.300 -0.499 0.000 2.351 98 W HA 0.314 4.973 4.660 -0.001 0.000 0.421 98 W C 0.203 176.596 176.519 -0.210 0.000 1.000 98 W CA -0.067 57.145 57.345 -0.221 0.000 1.610 98 W CB 0.162 29.518 29.460 -0.174 0.000 1.700 98 W HN 0.397 nan 8.180 nan 0.000 0.351 99 E N 1.124 121.403 120.200 0.131 0.000 2.374 99 E HA 0.506 4.855 4.350 -0.001 0.000 0.260 99 E C 0.657 177.175 176.600 -0.135 0.000 1.101 99 E CA -0.198 56.293 56.400 0.153 0.000 0.907 99 E CB 1.047 30.721 29.700 -0.045 0.000 1.014 99 E HN 0.458 nan 8.360 nan 0.000 0.427 100 G N -0.098 108.758 108.800 0.094 0.000 2.730 100 G HA2 0.536 4.495 3.960 -0.001 0.000 0.289 100 G HA3 0.536 4.495 3.960 -0.001 0.000 0.289 100 G C -1.631 173.400 174.900 0.218 0.000 1.341 100 G CA -0.393 44.757 45.100 0.083 0.000 0.932 100 G HN 0.613 nan 8.290 nan 0.000 0.481 101 C N 0.858 120.397 119.300 0.398 0.000 2.811 101 C HA 0.445 4.905 4.460 -0.001 0.000 0.352 101 C C 1.493 176.691 174.990 0.346 0.000 1.098 101 C CA -0.648 58.667 59.018 0.495 0.000 1.295 101 C CB 0.215 28.416 27.740 0.768 0.000 1.758 101 C HN 0.758 nan 8.230 nan 0.000 0.488 102 L N 3.152 124.534 121.223 0.264 0.000 2.261 102 L HA -0.051 4.288 4.340 -0.001 0.000 0.216 102 L C 2.135 179.101 176.870 0.159 0.000 1.114 102 L CA 1.392 56.333 54.840 0.168 0.000 0.777 102 L CB -0.211 41.913 42.059 0.109 0.000 0.910 102 L HN 0.799 nan 8.230 nan 0.000 0.440 103 S N -1.281 114.545 115.700 0.210 0.000 2.575 103 S HA 0.106 4.575 4.470 -0.001 0.000 0.215 103 S C 0.712 175.420 174.600 0.179 0.000 0.966 103 S CA 0.024 58.327 58.200 0.171 0.000 0.911 103 S CB 0.519 63.828 63.200 0.182 0.000 0.780 103 S HN 0.094 nan 8.310 nan 0.000 0.514 104 V N 3.952 124.008 119.914 0.236 0.000 2.468 104 V HA 0.254 4.373 4.120 -0.001 0.000 0.256 104 V C -2.571 173.651 176.094 0.215 0.000 0.998 104 V CA -1.899 60.536 62.300 0.225 0.000 1.114 104 V CB 0.448 32.453 31.823 0.305 0.000 1.378 104 V HN 0.158 nan 8.190 nan 0.000 0.573 105 P HA 0.129 nan 4.420 nan 0.000 0.265 105 P C 1.008 178.382 177.300 0.124 0.000 1.193 105 P CA 1.509 64.685 63.100 0.126 0.000 0.765 105 P CB 1.117 32.878 31.700 0.101 0.000 0.823 106 G N 1.809 110.673 108.800 0.106 0.000 2.162 106 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 106 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 106 G C 0.033 174.984 174.900 0.086 0.000 0.976 106 G CA 0.264 45.437 45.100 0.121 0.000 0.655 106 G HN 0.533 nan 8.290 nan 0.000 0.533 107 M N -1.729 117.904 119.600 0.054 0.000 2.691 107 M HA 0.850 5.329 4.480 -0.001 0.000 0.293 107 M C -0.116 176.292 176.300 0.179 0.000 1.259 107 M CA -1.020 54.271 55.300 -0.014 0.000 0.827 107 M CB 2.455 34.967 32.600 -0.146 0.000 1.753 107 M HN 0.018 nan 8.290 nan 0.000 0.465 108 R N -0.430 120.220 120.500 0.250 0.000 2.668 108 R HA 0.825 5.165 4.340 -0.001 0.000 0.272 108 R C -1.302 175.443 176.300 0.742 0.000 1.019 108 R CA -0.523 55.814 56.100 0.395 0.000 0.894 108 R CB 2.432 32.889 30.300 0.262 0.000 1.228 108 R HN 0.929 nan 8.270 nan 0.000 0.460 109 G N 0.850 110.059 108.800 0.681 0.000 2.706 109 G HA2 0.342 4.301 3.960 -0.001 0.000 0.297 109 G HA3 0.342 4.301 3.960 -0.001 0.000 0.297 109 G C -1.964 172.962 174.900 0.043 0.000 1.403 109 G CA -0.475 44.987 45.100 0.603 0.000 0.954 109 G HN 0.390 nan 8.290 nan 0.000 0.500 110 Y N 1.959 121.867 120.300 -0.653 0.000 2.436 110 Y HA 0.493 5.043 4.550 -0.001 0.000 0.336 110 Y C -0.129 175.554 175.900 -0.363 0.000 1.049 110 Y CA -0.025 57.528 58.100 -0.913 0.000 1.294 110 Y CB 0.950 38.657 38.460 -1.255 0.000 1.179 110 Y HN 0.299 nan 8.280 nan 0.000 0.520 111 V N 6.265 125.806 119.914 -0.622 0.000 2.656 111 V HA 0.345 4.465 4.120 -0.001 0.000 0.307 111 V C -0.920 174.888 176.094 -0.478 0.000 1.051 111 V CA -1.194 60.880 62.300 -0.376 0.000 0.893 111 V CB 2.025 33.765 31.823 -0.139 0.000 0.999 111 V HN 0.647 nan 8.190 nan 0.000 0.426 112 E N 4.126 124.133 120.200 -0.321 0.000 2.114 112 E HA 0.567 4.916 4.350 -0.001 0.000 0.266 112 E C -0.812 175.704 176.600 -0.139 0.000 0.896 112 E CA -0.593 55.663 56.400 -0.239 0.000 0.750 112 E CB 1.961 31.565 29.700 -0.161 0.000 1.121 112 E HN 0.526 nan 8.360 nan 0.000 0.413 113 R N 2.859 123.287 120.500 -0.121 0.000 2.832 113 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 113 R C -2.583 173.672 176.300 -0.076 0.000 0.996 113 R CA -2.417 53.627 56.100 -0.093 0.000 0.977 113 R CB 1.047 31.287 30.300 -0.100 0.000 1.168 113 R HN 0.234 nan 8.270 nan 0.000 0.482 114 P HA -0.054 nan 4.420 nan 0.000 0.262 114 P C -0.405 176.863 177.300 -0.054 0.000 1.182 114 P CA 0.288 63.361 63.100 -0.046 0.000 0.761 114 P CB 0.433 32.111 31.700 -0.036 0.000 0.795 115 N N 1.816 120.490 118.700 -0.044 0.000 2.314 115 N HA -0.027 4.712 4.740 -0.001 0.000 0.200 115 N C -0.109 175.375 175.510 -0.043 0.000 1.135 115 N CA 0.136 53.156 53.050 -0.050 0.000 0.835 115 N CB 0.105 38.572 38.487 -0.033 0.000 0.989 115 N HN 0.440 nan 8.380 nan 0.000 0.478 116 Q N 0.575 120.355 119.800 -0.032 0.000 2.275 116 Q HA 0.452 4.791 4.340 -0.001 0.000 0.258 116 Q C -1.593 174.402 176.000 -0.009 0.000 0.960 116 Q CA -0.784 55.008 55.803 -0.018 0.000 0.801 116 Q CB 1.283 30.017 28.738 -0.006 0.000 1.302 116 Q HN 0.407 nan 8.270 nan 0.000 0.433 117 I N -0.691 119.879 120.570 0.000 0.000 3.174 117 I HA 0.692 4.861 4.170 -0.001 0.000 0.313 117 I C -1.381 174.766 176.117 0.050 0.000 1.155 117 I CA -1.274 60.037 61.300 0.017 0.000 0.977 117 I CB 2.357 40.363 38.000 0.010 0.000 1.248 117 I HN 0.541 nan 8.210 nan 0.000 0.453 118 R N 3.953 124.490 120.500 0.062 0.000 2.387 118 R HA 0.670 5.009 4.340 -0.001 0.000 0.314 118 R C -1.695 174.679 176.300 0.123 0.000 0.958 118 R CA -0.686 55.472 56.100 0.096 0.000 0.846 118 R CB 1.714 32.060 30.300 0.077 0.000 1.147 118 R HN 0.947 nan 8.270 nan 0.000 0.447 119 M N 3.890 123.612 119.600 0.203 0.000 2.326 119 M HA 0.309 4.789 4.480 -0.001 0.000 0.306 119 M C -1.505 175.080 176.300 0.475 0.000 1.054 119 M CA -0.491 54.959 55.300 0.248 0.000 0.922 119 M CB 2.268 34.929 32.600 0.101 0.000 1.632 119 M HN 0.581 nan 8.290 nan 0.000 0.436 120 Q N 4.576 124.611 119.800 0.391 0.000 2.333 120 Q HA 0.691 5.031 4.340 -0.001 0.000 0.267 120 Q C -1.653 174.635 176.000 0.480 0.000 1.012 120 Q CA -0.579 55.432 55.803 0.347 0.000 0.824 120 Q CB 2.082 30.914 28.738 0.157 0.000 1.290 120 Q HN 0.794 nan 8.270 nan 0.000 0.449 121 W N 1.408 122.760 121.300 0.088 0.000 2.895 121 W HA 0.650 5.308 4.660 -0.002 0.000 0.377 121 W C -2.151 174.472 176.519 0.174 0.000 1.191 121 W CA -1.090 56.303 57.345 0.079 0.000 1.179 121 W CB 1.140 30.603 29.460 0.005 0.000 1.469 121 W HN 0.533 nan 8.180 nan 0.000 0.577 122 M N 3.427 123.171 119.600 0.241 0.000 2.464 122 M HA 0.322 4.801 4.480 -0.001 0.000 0.308 122 M C -1.118 175.371 176.300 0.314 0.000 1.127 122 M CA -0.553 54.827 55.300 0.133 0.000 0.913 122 M CB 1.699 34.337 32.600 0.063 0.000 1.689 122 M HN 0.645 nan 8.290 nan 0.000 0.445 123 D N 2.326 122.924 120.400 0.329 0.000 2.506 123 D HA 0.219 4.858 4.640 -0.001 0.000 0.272 123 D C 0.364 176.805 176.300 0.235 0.000 1.214 123 D CA -0.272 53.938 54.000 0.349 0.000 1.067 123 D CB 0.379 41.419 40.800 0.401 0.000 1.117 123 D HN 0.637 nan 8.370 nan 0.000 0.578 124 E N -0.743 119.613 120.200 0.260 0.000 2.409 124 E HA -0.085 4.264 4.350 -0.001 0.000 0.198 124 E C 0.920 177.599 176.600 0.131 0.000 1.024 124 E CA 0.992 57.539 56.400 0.244 0.000 0.861 124 E CB -0.435 29.496 29.700 0.386 0.000 0.788 124 E HN 0.468 nan 8.360 nan 0.000 0.521 125 K N -0.245 120.229 120.400 0.122 0.000 2.404 125 K HA 0.235 4.554 4.320 -0.001 0.000 0.194 125 K C 0.909 177.519 176.600 0.016 0.000 1.023 125 K CA 0.402 56.730 56.287 0.068 0.000 1.094 125 K CB 0.487 33.035 32.500 0.080 0.000 0.841 125 K HN 0.270 nan 8.250 nan 0.000 0.523 126 G N 1.606 110.411 108.800 0.009 0.000 2.176 126 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.253 126 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.253 126 G C -0.194 174.656 174.900 -0.083 0.000 0.979 126 G CA -0.347 44.729 45.100 -0.041 0.000 0.641 126 G HN 0.263 nan 8.290 nan 0.000 0.530 127 N N 1.200 119.850 118.700 -0.084 0.000 2.492 127 N HA 0.269 5.008 4.740 -0.001 0.000 0.260 127 N C 0.173 175.413 175.510 -0.451 0.000 1.215 127 N CA 0.454 53.327 53.050 -0.296 0.000 0.923 127 N CB 0.557 38.842 38.487 -0.338 0.000 1.092 127 N HN 0.318 nan 8.380 nan 0.000 0.448 128 Q N 1.674 121.101 119.800 -0.622 0.000 2.256 128 Q HA 0.475 4.814 4.340 -0.001 0.000 0.257 128 Q C -0.767 174.673 176.000 -0.933 0.000 0.936 128 Q CA -0.254 55.218 55.803 -0.552 0.000 0.903 128 Q CB 1.119 29.662 28.738 -0.324 0.000 1.263 128 Q HN 0.394 nan 8.270 nan 0.000 0.440 129 F N 0.493 120.023 119.950 -0.700 0.000 2.577 129 F HA 0.371 4.897 4.527 -0.002 0.000 0.318 129 F C 0.180 175.635 175.800 -0.574 0.000 1.065 129 F CA -0.868 56.606 58.000 -0.875 0.000 0.929 129 F CB 2.012 39.866 39.000 -1.910 0.000 1.237 129 F HN 0.277 nan 8.300 nan 0.000 0.468 130 D N 2.084 122.417 120.400 -0.112 0.000 2.411 130 D HA 0.181 4.820 4.640 -0.001 0.000 0.239 130 D C -1.083 175.296 176.300 0.131 0.000 1.307 130 D CA -0.098 53.933 54.000 0.051 0.000 0.930 130 D CB 0.678 41.481 40.800 0.005 0.000 1.395 130 D HN 0.469 nan 8.370 nan 0.000 0.536 131 E N 0.561 120.934 120.200 0.288 0.000 2.339 131 E HA 0.446 4.795 4.350 -0.001 0.000 0.262 131 E C -0.457 176.280 176.600 0.229 0.000 0.934 131 E CA -0.767 55.796 56.400 0.272 0.000 0.802 131 E CB 1.727 31.657 29.700 0.384 0.000 1.275 131 E HN 0.105 nan 8.360 nan 0.000 0.427 132 T N 1.885 116.535 114.554 0.159 0.000 2.743 132 T HA 0.409 4.758 4.350 -0.001 0.000 0.292 132 T C 0.135 174.896 174.700 0.102 0.000 0.972 132 T CA -0.494 61.672 62.100 0.111 0.000 0.967 132 T CB 0.100 69.012 68.868 0.074 0.000 0.926 132 T HN 0.148 nan 8.240 nan 0.000 0.459 133 I N 4.418 125.038 120.570 0.083 0.000 2.525 133 I HA 0.572 4.741 4.170 -0.001 0.000 0.301 133 I C 0.075 176.176 176.117 -0.026 0.000 0.992 133 I CA -0.913 60.407 61.300 0.033 0.000 1.162 133 I CB 1.813 39.842 38.000 0.048 0.000 1.332 133 I HN 0.697 nan 8.210 nan 0.000 0.458 134 D N 2.199 122.559 120.400 -0.068 0.000 2.752 134 D HA 0.630 5.270 4.640 -0.001 0.000 0.313 134 D C 0.270 176.504 176.300 -0.109 0.000 1.225 134 D CA -0.003 53.953 54.000 -0.073 0.000 0.976 134 D CB 0.976 41.757 40.800 -0.032 0.000 1.443 134 D HN 0.769 nan 8.370 nan 0.000 0.515 135 G N -0.303 108.448 108.800 -0.081 0.000 2.574 135 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.282 135 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.282 135 G C 0.661 175.488 174.900 -0.121 0.000 1.257 135 G CA 0.826 45.885 45.100 -0.068 0.000 0.956 135 G HN 0.742 nan 8.290 nan 0.000 0.560 136 Y N 1.900 122.047 120.300 -0.255 0.000 2.128 136 Y HA -0.103 4.446 4.550 -0.001 0.000 0.284 136 Y C 3.008 178.635 175.900 -0.455 0.000 1.154 136 Y CA 2.855 60.733 58.100 -0.371 0.000 1.149 136 Y CB -0.427 37.840 38.460 -0.321 0.000 0.976 136 Y HN 0.555 nan 8.280 nan 0.000 0.505 137 K N -0.292 119.786 120.400 -0.537 0.000 2.103 137 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 137 K C 2.335 178.319 176.600 -1.028 0.000 1.048 137 K CA 1.129 56.849 56.287 -0.945 0.000 0.930 137 K CB -0.405 31.598 32.500 -0.828 0.000 0.716 137 K HN 0.383 nan 8.250 nan 0.000 0.444 138 A N 1.480 123.955 122.820 -0.576 0.000 1.902 138 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 138 A C 2.118 179.499 177.584 -0.337 0.000 1.181 138 A CA 1.302 53.123 52.037 -0.361 0.000 0.623 138 A CB -0.539 18.338 19.000 -0.204 0.000 0.818 138 A HN 0.174 nan 8.150 nan 0.000 0.443 139 I N -0.636 119.679 120.570 -0.425 0.000 2.202 139 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 139 I C 2.356 178.224 176.117 -0.415 0.000 1.091 139 I CA 1.055 62.115 61.300 -0.399 0.000 1.368 139 I CB -0.383 37.308 38.000 -0.515 0.000 1.058 139 I HN 0.146 nan 8.210 nan 0.000 0.410 140 V N 0.471 119.986 119.914 -0.663 0.000 2.287 140 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 140 V C 2.246 178.253 176.094 -0.143 0.000 1.053 140 V CA 2.014 63.993 62.300 -0.534 0.000 1.027 140 V CB -0.869 30.510 31.823 -0.740 0.000 0.646 140 V HN 0.377 nan 8.190 nan 0.000 0.447 141 Y N 0.104 120.223 120.300 -0.302 0.000 2.181 141 Y HA -0.295 4.255 4.550 -0.001 0.000 0.288 141 Y C 2.873 178.677 175.900 -0.159 0.000 1.146 141 Y CA 1.321 59.275 58.100 -0.243 0.000 1.164 141 Y CB -0.202 38.086 38.460 -0.287 0.000 0.982 141 Y HN 0.318 nan 8.280 nan 0.000 0.515 142 Q N -0.727 119.084 119.800 0.018 0.000 2.084 142 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 142 Q C 1.955 177.950 176.000 -0.009 0.000 0.978 142 Q CA 1.742 57.534 55.803 -0.018 0.000 0.844 142 Q CB -0.365 28.340 28.738 -0.055 0.000 0.898 142 Q HN 0.617 nan 8.270 nan 0.000 0.426 143 H N 0.680 119.684 119.070 -0.110 0.000 2.319 143 H HA -0.140 4.415 4.556 -0.001 0.000 0.299 143 H C 1.907 177.197 175.328 -0.063 0.000 1.092 143 H CA 1.628 57.612 56.048 -0.106 0.000 1.302 143 H CB 0.383 30.074 29.762 -0.119 0.000 1.373 143 H HN 0.118 nan 8.280 nan 0.000 0.497 144 E N 0.067 120.415 120.200 0.246 0.000 2.051 144 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 144 E C 2.668 179.346 176.600 0.130 0.000 0.991 144 E CA 1.165 57.713 56.400 0.247 0.000 0.799 144 E CB -0.838 28.922 29.700 0.099 0.000 0.748 144 E HN 0.544 nan 8.360 nan 0.000 0.449 145 C N 1.434 120.752 119.300 0.030 0.000 2.422 145 C HA -0.101 4.359 4.460 -0.001 0.000 0.279 145 C C 2.242 177.227 174.990 -0.010 0.000 1.305 145 C CA 0.314 59.331 59.018 -0.002 0.000 1.757 145 C CB -0.815 26.907 27.740 -0.030 0.000 1.962 145 C HN 0.372 nan 8.230 nan 0.000 0.499 146 D N -0.054 120.307 120.400 -0.065 0.000 2.158 146 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 146 D C 1.975 178.210 176.300 -0.108 0.000 0.995 146 D CA 1.209 55.130 54.000 -0.130 0.000 0.846 146 D CB -0.524 40.126 40.800 -0.250 0.000 0.941 146 D HN 0.575 nan 8.370 nan 0.000 0.456 147 H N 0.061 119.100 119.070 -0.051 0.000 2.387 147 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 147 H C 2.241 177.555 175.328 -0.023 0.000 1.099 147 H CA 0.697 56.726 56.048 -0.031 0.000 1.315 147 H CB -0.217 29.545 29.762 0.000 0.000 1.380 147 H HN 0.238 nan 8.280 nan 0.000 0.513 148 L N 0.385 121.670 121.223 0.104 0.000 2.362 148 L HA -0.123 4.217 4.340 -0.001 0.000 0.219 148 L C 1.604 178.491 176.870 0.028 0.000 1.134 148 L CA 0.791 55.663 54.840 0.053 0.000 0.807 148 L CB -0.133 41.946 42.059 0.034 0.000 0.927 148 L HN 0.184 nan 8.230 nan 0.000 0.447 149 Q N 0.047 119.853 119.800 0.010 0.000 2.247 149 Q HA 0.174 4.513 4.340 -0.001 0.000 0.204 149 Q C 1.157 177.149 176.000 -0.013 0.000 0.872 149 Q CA 0.613 56.411 55.803 -0.007 0.000 0.951 149 Q CB 1.062 29.785 28.738 -0.025 0.000 1.099 149 Q HN 0.504 nan 8.270 nan 0.000 0.501 150 G N 1.819 110.621 108.800 0.003 0.000 2.198 150 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 150 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 150 G C 0.036 174.912 174.900 -0.039 0.000 1.042 150 G CA 0.081 45.182 45.100 0.001 0.000 0.791 150 G HN 0.338 nan 8.290 nan 0.000 0.502 151 I N 0.195 120.714 120.570 -0.084 0.000 2.433 151 I HA 0.544 4.714 4.170 -0.001 0.000 0.292 151 I C 0.592 176.545 176.117 -0.273 0.000 1.001 151 I CA -0.999 60.210 61.300 -0.151 0.000 1.119 151 I CB 1.590 39.502 38.000 -0.147 0.000 1.289 151 I HN -0.055 nan 8.210 nan 0.000 0.438 152 L N 4.775 125.840 121.223 -0.264 0.000 2.334 152 L HA 0.313 4.652 4.340 -0.001 0.000 0.270 152 L C 0.761 177.427 176.870 -0.340 0.000 1.018 152 L CA -0.797 53.837 54.840 -0.343 0.000 0.811 152 L CB 1.260 43.176 42.059 -0.240 0.000 1.271 152 L HN 0.643 nan 8.230 nan 0.000 0.443 153 Y N 0.796 120.874 120.300 -0.370 0.000 2.403 153 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 153 Y C 1.783 177.540 175.900 -0.238 0.000 1.143 153 Y CA 1.130 59.062 58.100 -0.280 0.000 1.257 153 Y CB -1.049 37.313 38.460 -0.164 0.000 0.984 153 Y HN 0.327 nan 8.280 nan 0.000 0.550 154 V N -1.519 117.859 119.914 -0.895 0.000 2.720 154 V HA -0.201 3.918 4.120 -0.001 0.000 0.256 154 V C 1.380 177.209 176.094 -0.441 0.000 1.082 154 V CA 2.007 63.826 62.300 -0.802 0.000 1.101 154 V CB -0.606 30.754 31.823 -0.772 0.000 0.693 154 V HN 0.310 nan 8.190 nan 0.000 0.479 155 D N 0.942 121.151 120.400 -0.319 0.000 2.317 155 D HA 0.002 4.641 4.640 -0.001 0.000 0.211 155 D C 1.984 178.180 176.300 -0.173 0.000 0.966 155 D CA 0.947 54.819 54.000 -0.213 0.000 0.876 155 D CB -0.080 40.615 40.800 -0.175 0.000 0.927 155 D HN 0.546 nan 8.370 nan 0.000 0.519 156 R N -0.077 120.321 120.500 -0.170 0.000 2.577 156 R HA 0.274 4.614 4.340 -0.001 0.000 0.344 156 R C 0.179 176.410 176.300 -0.114 0.000 1.037 156 R CA -0.305 55.721 56.100 -0.122 0.000 1.102 156 R CB 0.729 30.967 30.300 -0.102 0.000 1.313 156 R HN 0.043 nan 8.270 nan 0.000 0.561 157 L N 2.032 123.163 121.223 -0.153 0.000 2.540 157 L HA -0.059 4.280 4.340 -0.001 0.000 0.276 157 L C 1.864 178.677 176.870 -0.094 0.000 1.212 157 L CA 0.385 55.141 54.840 -0.140 0.000 0.893 157 L CB 0.445 42.359 42.059 -0.242 0.000 1.138 157 L HN 0.153 nan 8.230 nan 0.000 0.491 158 K N 1.721 122.084 120.400 -0.062 0.000 2.057 158 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 158 K C 0.081 176.677 176.600 -0.007 0.000 1.049 158 K CA 1.582 57.861 56.287 -0.014 0.000 0.931 158 K CB 0.239 32.791 32.500 0.086 0.000 0.714 158 K HN 0.733 nan 8.250 nan 0.000 0.440 159 D N -1.677 118.720 120.400 -0.005 0.000 2.871 159 D HA 0.016 4.655 4.640 -0.001 0.000 0.209 159 D C 0.276 176.594 176.300 0.029 0.000 1.292 159 D CA -0.245 53.758 54.000 0.006 0.000 0.869 159 D CB 1.627 42.437 40.800 0.017 0.000 1.663 159 D HN 0.106 nan 8.370 nan 0.000 0.557 160 T N 0.932 115.504 114.554 0.029 0.000 2.946 160 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 160 T C 1.361 176.172 174.700 0.184 0.000 1.104 160 T CA 0.949 63.106 62.100 0.094 0.000 1.114 160 T CB -0.130 68.784 68.868 0.076 0.000 0.867 160 T HN 0.415 nan 8.240 nan 0.000 0.513 161 K N 0.634 121.110 120.400 0.127 0.000 2.288 161 K HA 0.175 4.494 4.320 -0.001 0.000 0.201 161 K C 0.677 177.393 176.600 0.192 0.000 1.048 161 K CA 0.529 56.897 56.287 0.133 0.000 0.956 161 K CB -0.118 32.430 32.500 0.081 0.000 0.746 161 K HN 0.416 nan 8.250 nan 0.000 0.461 162 L N 1.771 123.115 121.223 0.202 0.000 2.657 162 L HA 0.299 4.638 4.340 -0.001 0.000 0.239 162 L C -0.872 176.264 176.870 0.445 0.000 1.215 162 L CA -0.636 54.380 54.840 0.293 0.000 1.161 162 L CB -0.107 41.935 42.059 -0.027 0.000 1.436 162 L HN -0.039 nan 8.230 nan 0.000 0.414 163 F N 0.373 120.506 119.950 0.305 0.000 2.690 163 F HA 0.748 5.275 4.527 -0.001 0.000 0.311 163 F C -0.246 175.647 175.800 0.155 0.000 1.111 163 F CA -0.571 57.584 58.000 0.258 0.000 1.003 163 F CB 1.490 40.562 39.000 0.120 0.000 1.283 163 F HN 0.152 nan 8.300 nan 0.000 0.442 164 G N 2.613 111.189 108.800 -0.374 0.000 2.325 164 G HA2 0.404 4.363 3.960 -0.001 0.000 0.295 164 G HA3 0.404 4.363 3.960 -0.001 0.000 0.295 164 G C -2.151 172.446 174.900 -0.504 0.000 1.274 164 G CA -0.877 43.939 45.100 -0.472 0.000 0.857 164 G HN 0.457 nan 8.290 nan 0.000 0.499 165 F N 1.500 121.345 119.950 -0.174 0.000 2.396 165 F HA 0.311 4.838 4.527 -0.001 0.000 0.343 165 F C 1.830 177.573 175.800 -0.095 0.000 1.104 165 F CA -0.747 57.182 58.000 -0.118 0.000 1.161 165 F CB 1.174 40.115 39.000 -0.099 0.000 1.146 165 F HN 0.313 nan 8.300 nan 0.000 0.522 166 N N 1.858 120.597 118.700 0.065 0.000 2.091 166 N HA -0.229 4.510 4.740 -0.001 0.000 0.193 166 N C 1.672 177.168 175.510 -0.023 0.000 1.021 166 N CA 1.520 54.563 53.050 -0.010 0.000 0.862 166 N CB -0.262 38.213 38.487 -0.019 0.000 1.018 166 N HN 0.712 nan 8.380 nan 0.000 0.429 167 E N -0.293 119.916 120.200 0.016 0.000 2.085 167 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 167 E C 2.038 178.621 176.600 -0.028 0.000 0.994 167 E CA 1.870 58.262 56.400 -0.014 0.000 0.801 167 E CB -0.055 29.638 29.700 -0.012 0.000 0.743 167 E HN 0.572 nan 8.360 nan 0.000 0.453 168 T N -1.350 113.199 114.554 -0.007 0.000 2.896 168 T HA -0.032 4.317 4.350 -0.001 0.000 0.263 168 T C 1.911 176.570 174.700 -0.068 0.000 1.050 168 T CA 0.580 62.664 62.100 -0.025 0.000 1.140 168 T CB -0.281 68.591 68.868 0.006 0.000 0.877 168 T HN 0.112 nan 8.240 nan 0.000 0.457 169 L N 0.910 122.074 121.223 -0.098 0.000 2.191 169 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 169 L C 2.331 179.066 176.870 -0.226 0.000 1.103 169 L CA 1.282 55.992 54.840 -0.217 0.000 0.769 169 L CB -0.450 41.435 42.059 -0.289 0.000 0.908 169 L HN 0.285 nan 8.230 nan 0.000 0.438 170 D N -1.001 119.309 120.400 -0.151 0.000 2.213 170 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 170 D C 2.327 178.569 176.300 -0.097 0.000 0.961 170 D CA 0.911 54.832 54.000 -0.131 0.000 0.853 170 D CB 0.239 40.980 40.800 -0.099 0.000 0.967 170 D HN 0.143 nan 8.370 nan 0.000 0.496 171 S N 0.119 115.772 115.700 -0.078 0.000 2.406 171 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 171 S C 1.206 175.777 174.600 -0.047 0.000 1.030 171 S CA 0.241 58.408 58.200 -0.056 0.000 0.958 171 S CB 0.187 63.360 63.200 -0.045 0.000 0.811 171 S HN 0.296 nan 8.310 nan 0.000 0.489 172 S N 0.559 116.224 115.700 -0.058 0.000 2.638 172 S HA 0.598 5.068 4.470 -0.001 0.000 0.298 172 S C -0.924 173.654 174.600 -0.037 0.000 1.111 172 S CA -0.798 57.382 58.200 -0.035 0.000 1.027 172 S CB 1.410 64.589 63.200 -0.035 0.000 1.064 172 S HN 0.409 nan 8.310 nan 0.000 0.525 173 H N 0.954 119.968 119.070 -0.094 0.000 2.511 173 H HA 0.460 5.016 4.556 -0.001 0.000 0.328 173 H C -0.855 174.435 175.328 -0.062 0.000 1.044 173 H CA -0.521 55.467 56.048 -0.100 0.000 1.212 173 H CB 0.609 30.329 29.762 -0.071 0.000 1.428 173 H HN 0.618 nan 8.280 nan 0.000 0.483 174 N N 4.812 123.174 118.700 -0.562 0.000 2.422 174 N HA 0.138 4.877 4.740 -0.001 0.000 0.266 174 N C -0.712 174.487 175.510 -0.519 0.000 1.007 174 N CA -0.461 52.384 53.050 -0.341 0.000 0.941 174 N CB 2.082 40.507 38.487 -0.103 0.000 1.115 174 N HN 0.284 nan 8.380 nan 0.000 0.492 175 V N 4.099 123.860 119.914 -0.256 0.000 2.479 175 V HA 0.104 4.223 4.120 -0.001 0.000 0.281 175 V C 0.748 176.794 176.094 -0.079 0.000 1.031 175 V CA -0.190 62.050 62.300 -0.100 0.000 1.038 175 V CB 0.268 32.119 31.823 0.047 0.000 0.981 175 V HN 0.395 nan 8.190 nan 0.000 0.478 176 L N 4.932 126.108 121.223 -0.078 0.000 2.326 176 L HA 0.427 4.766 4.340 -0.001 0.000 0.278 176 L C 0.522 177.357 176.870 -0.059 0.000 1.092 176 L CA -0.547 54.213 54.840 -0.134 0.000 0.810 176 L CB 0.724 42.644 42.059 -0.232 0.000 1.153 176 L HN 0.582 nan 8.230 nan 0.000 0.439 177 D N 0.000 120.366 120.400 -0.056 0.000 6.856 177 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 177 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 177 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683