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 3mka_1_A DATA FIRST_RESID 4 DATA SEQUENCE PYFISPEQAM RERSELARKG IARAKSVVAL AYAGGVLFVA ENPSRSLQKI DATA SEQUENCE SELYDRVGFA AAGKFNEFDN LRRGGIQFAD TRGYAYDRRD VTGRQLANVY DATA SEQUENCE AQTLGTIFTE QAKPYEVELC VAEVAHYGET KRPELYRITY DGSIADEPHF DATA SEQUENCE VVMGGTTEPI ANALKESYAE NASLTDALRI AVAALRAGSX XXXXXXXXXL DATA SEQUENCE GVASLEVAVL DANRPRRAFR RITGSALQAL LV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.153 177.300 -0.246 0.000 1.155 4 P CA 0.000 62.951 63.100 -0.248 0.000 0.800 4 P CB 0.000 31.445 31.700 -0.425 0.000 0.726 5 Y N -0.390 119.783 120.300 -0.211 0.000 2.364 5 Y HA 0.770 5.320 4.550 -0.000 0.000 0.340 5 Y C -0.302 175.499 175.900 -0.164 0.000 0.975 5 Y CA -1.377 56.642 58.100 -0.135 0.000 1.089 5 Y CB 0.421 38.879 38.460 -0.004 0.000 1.192 5 Y HN 0.025 nan 8.280 nan 0.000 0.454 6 F N 4.600 124.613 119.950 0.105 0.000 2.518 6 F HA 0.351 4.878 4.527 -0.000 0.000 0.359 6 F C 0.814 176.674 175.800 0.101 0.000 1.118 6 F CA -0.457 57.573 58.000 0.050 0.000 1.287 6 F CB 0.375 39.398 39.000 0.038 0.000 1.132 6 F HN 0.577 nan 8.300 nan 0.000 0.587 7 I N -1.459 119.238 120.570 0.212 0.000 3.170 7 I HA 0.664 4.834 4.170 -0.000 0.000 0.312 7 I C -0.251 175.939 176.117 0.122 0.000 1.085 7 I CA -1.193 60.204 61.300 0.162 0.000 0.999 7 I CB 1.875 39.940 38.000 0.109 0.000 1.233 7 I HN 0.538 nan 8.210 nan 0.000 0.467 8 S N 1.040 116.797 115.700 0.094 0.000 2.603 8 S HA 0.346 4.816 4.470 -0.000 0.000 0.268 8 S C -1.571 173.064 174.600 0.058 0.000 1.317 8 S CA -0.845 57.397 58.200 0.069 0.000 1.012 8 S CB 0.606 63.842 63.200 0.059 0.000 0.926 8 S HN 0.691 nan 8.310 nan 0.000 0.539 9 P HA -0.169 nan 4.420 nan 0.000 0.216 9 P C 1.286 178.616 177.300 0.050 0.000 1.150 9 P CA 1.545 64.671 63.100 0.044 0.000 0.837 9 P CB 0.053 31.778 31.700 0.041 0.000 0.786 10 E N 0.096 120.327 120.200 0.052 0.000 2.077 10 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 10 E C 2.371 179.006 176.600 0.059 0.000 0.989 10 E CA 1.325 57.760 56.400 0.058 0.000 0.800 10 E CB -0.662 29.068 29.700 0.051 0.000 0.746 10 E HN 0.013 nan 8.360 nan 0.000 0.452 11 Q N 0.106 119.939 119.800 0.055 0.000 2.084 11 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 11 Q C 1.942 177.965 176.000 0.038 0.000 0.978 11 Q CA 1.998 57.833 55.803 0.053 0.000 0.844 11 Q CB -0.589 28.187 28.738 0.063 0.000 0.898 11 Q HN 0.360 nan 8.270 nan 0.000 0.426 12 A N -0.323 122.514 122.820 0.028 0.000 1.902 12 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 12 A C 1.993 179.575 177.584 -0.003 0.000 1.181 12 A CA 1.787 53.821 52.037 -0.006 0.000 0.623 12 A CB -0.536 18.454 19.000 -0.016 0.000 0.818 12 A HN 0.443 nan 8.150 nan 0.000 0.443 13 M N -0.393 119.239 119.600 0.052 0.000 2.117 13 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 13 M C 2.134 178.531 176.300 0.161 0.000 1.065 13 M CA 1.422 56.807 55.300 0.142 0.000 1.114 13 M CB -0.648 32.064 32.600 0.186 0.000 1.361 13 M HN 0.373 nan 8.290 nan 0.000 0.408 14 R N -0.604 119.959 120.500 0.105 0.000 2.081 14 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 14 R C 2.123 178.460 176.300 0.063 0.000 1.131 14 R CA 1.610 57.765 56.100 0.092 0.000 0.960 14 R CB -0.373 29.968 30.300 0.068 0.000 0.856 14 R HN 0.539 nan 8.270 nan 0.000 0.436 15 E N 0.099 120.315 120.200 0.027 0.000 2.047 15 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 15 E C 2.169 178.752 176.600 -0.028 0.000 0.987 15 E CA 0.908 57.302 56.400 -0.010 0.000 0.799 15 E CB -0.014 29.661 29.700 -0.041 0.000 0.752 15 E HN 0.247 nan 8.360 nan 0.000 0.449 16 R N 0.529 120.999 120.500 -0.051 0.000 2.080 16 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 16 R C 2.660 178.964 176.300 0.006 0.000 1.137 16 R CA 1.487 57.515 56.100 -0.121 0.000 0.943 16 R CB -0.547 29.523 30.300 -0.384 0.000 0.846 16 R HN 0.043 nan 8.270 nan 0.000 0.431 17 S N 0.407 116.218 115.700 0.185 0.000 2.387 17 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 17 S C 1.814 176.388 174.600 -0.042 0.000 1.035 17 S CA 1.385 59.698 58.200 0.189 0.000 1.014 17 S CB -0.103 63.275 63.200 0.298 0.000 0.836 17 S HN 0.241 nan 8.310 nan 0.000 0.466 18 E N 0.852 121.048 120.200 -0.006 0.000 2.072 18 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 18 E C 2.129 178.691 176.600 -0.064 0.000 0.982 18 E CA 0.687 57.074 56.400 -0.022 0.000 0.803 18 E CB -0.678 29.022 29.700 0.000 0.000 0.755 18 E HN 0.544 nan 8.360 nan 0.000 0.453 19 L N 0.471 121.650 121.223 -0.073 0.000 2.081 19 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 19 L C 2.211 179.019 176.870 -0.104 0.000 1.080 19 L CA 1.618 56.412 54.840 -0.076 0.000 0.754 19 L CB -0.202 41.812 42.059 -0.075 0.000 0.893 19 L HN 0.070 nan 8.230 nan 0.000 0.433 20 A N -0.429 122.269 122.820 -0.203 0.000 1.840 20 A HA -0.221 4.099 4.320 -0.000 0.000 0.214 20 A C 2.364 179.815 177.584 -0.222 0.000 1.198 20 A CA 1.432 53.286 52.037 -0.306 0.000 0.608 20 A CB -0.693 17.814 19.000 -0.821 0.000 0.839 20 A HN 0.406 nan 8.150 nan 0.000 0.443 21 R N 0.015 120.366 120.500 -0.248 0.000 2.134 21 R HA -0.238 4.102 4.340 -0.000 0.000 0.248 21 R C 2.179 178.484 176.300 0.009 0.000 1.143 21 R CA 2.257 58.350 56.100 -0.011 0.000 0.957 21 R CB -0.284 30.042 30.300 0.044 0.000 0.867 21 R HN 0.562 nan 8.270 nan 0.000 0.441 22 K N -1.159 119.232 120.400 -0.015 0.000 2.026 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 22 K C 2.106 178.711 176.600 0.007 0.000 1.048 22 K CA 1.427 57.714 56.287 -0.000 0.000 0.929 22 K CB -0.410 32.084 32.500 -0.009 0.000 0.713 22 K HN 0.371 nan 8.250 nan 0.000 0.439 23 G N 1.492 110.291 108.800 -0.002 0.000 2.469 23 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 23 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 23 G C 1.515 176.438 174.900 0.040 0.000 1.150 23 G CA 1.015 46.123 45.100 0.013 0.000 0.763 23 G HN 0.143 nan 8.290 nan 0.000 0.561 24 I N 1.335 121.937 120.570 0.053 0.000 2.110 24 I HA -0.146 4.024 4.170 -0.000 0.000 0.236 24 I C 3.333 179.487 176.117 0.062 0.000 1.068 24 I CA 1.025 62.371 61.300 0.078 0.000 1.333 24 I CB -0.455 37.612 38.000 0.112 0.000 1.054 24 I HN 0.232 nan 8.210 nan 0.000 0.402 25 A N 0.702 123.555 122.820 0.055 0.000 1.997 25 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 25 A C 2.346 179.952 177.584 0.037 0.000 1.172 25 A CA 2.125 54.189 52.037 0.044 0.000 0.645 25 A CB -0.844 18.180 19.000 0.040 0.000 0.813 25 A HN 0.479 nan 8.150 nan 0.000 0.454 26 R N -0.850 119.671 120.500 0.035 0.000 2.310 26 R HA 0.361 4.701 4.340 -0.000 0.000 0.202 26 R C 0.485 176.809 176.300 0.039 0.000 0.933 26 R CA 0.594 56.712 56.100 0.031 0.000 1.054 26 R CB -0.243 30.070 30.300 0.023 0.000 0.985 26 R HN 0.478 nan 8.270 nan 0.000 0.489 27 A N 0.815 123.666 122.820 0.051 0.000 2.288 27 A HA 0.472 4.792 4.320 -0.000 0.000 0.328 27 A C -0.792 176.827 177.584 0.058 0.000 1.123 27 A CA -0.906 51.170 52.037 0.065 0.000 0.861 27 A CB 0.788 19.846 19.000 0.098 0.000 1.272 27 A HN 0.287 nan 8.150 nan 0.000 0.490 28 K N 0.460 120.899 120.400 0.066 0.000 2.455 28 K HA 0.338 4.658 4.320 -0.000 0.000 0.269 28 K C -0.000 176.625 176.600 0.043 0.000 0.972 28 K CA 0.404 56.723 56.287 0.053 0.000 0.938 28 K CB 0.126 32.664 32.500 0.063 0.000 0.931 28 K HN 0.427 nan 8.250 nan 0.000 0.507 29 S N 0.022 115.741 115.700 0.031 0.000 2.638 29 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 29 S C -0.876 173.736 174.600 0.019 0.000 1.111 29 S CA -0.977 57.236 58.200 0.022 0.000 1.027 29 S CB 1.344 64.557 63.200 0.021 0.000 1.064 29 S HN 0.326 nan 8.310 nan 0.000 0.525 30 V N 1.582 121.506 119.914 0.015 0.000 2.888 30 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 30 V C -0.768 175.355 176.094 0.048 0.000 1.114 30 V CA -0.954 61.364 62.300 0.030 0.000 0.940 30 V CB 1.556 33.378 31.823 -0.001 0.000 1.021 30 V HN 0.757 nan 8.190 nan 0.000 0.426 31 V N 0.061 120.018 119.914 0.073 0.000 2.735 31 V HA 1.058 5.177 4.120 -0.000 0.000 0.310 31 V C -0.165 175.981 176.094 0.086 0.000 1.061 31 V CA -0.800 61.543 62.300 0.072 0.000 0.913 31 V CB 1.650 33.492 31.823 0.032 0.000 1.005 31 V HN 1.480 nan 8.190 nan 0.000 0.428 32 A N 5.293 128.147 122.820 0.058 0.000 2.343 32 A HA 0.958 5.278 4.320 -0.000 0.000 0.308 32 A C -1.060 176.504 177.584 -0.033 0.000 1.092 32 A CA -0.586 51.394 52.037 -0.096 0.000 0.751 32 A CB 1.293 20.239 19.000 -0.089 0.000 1.203 32 A HN 1.831 nan 8.150 nan 0.000 0.452 33 L N -0.025 121.165 121.223 -0.056 0.000 2.434 33 L HA 0.955 5.294 4.340 -0.000 0.000 0.260 33 L C 0.088 177.040 176.870 0.136 0.000 0.983 33 L CA -1.245 53.661 54.840 0.111 0.000 0.820 33 L CB 0.746 42.941 42.059 0.227 0.000 1.361 33 L HN 0.855 nan 8.230 nan 0.000 0.410 34 A N 1.585 124.536 122.820 0.219 0.000 2.407 34 A HA 0.672 4.992 4.320 -0.000 0.000 0.248 34 A C -0.710 177.085 177.584 0.351 0.000 1.082 34 A CA 0.311 52.481 52.037 0.222 0.000 0.785 34 A CB -0.011 19.093 19.000 0.173 0.000 1.020 34 A HN 1.341 nan 8.150 nan 0.000 0.489 35 Y N -2.152 118.190 120.300 0.069 0.000 2.725 35 Y HA 0.571 5.121 4.550 -0.000 0.000 0.333 35 Y C 0.778 176.685 175.900 0.012 0.000 1.242 35 Y CA -0.308 57.811 58.100 0.032 0.000 1.059 35 Y CB 0.726 39.190 38.460 0.007 0.000 1.306 35 Y HN 0.758 nan 8.280 nan 0.000 0.454 36 A N 1.134 123.826 122.820 -0.213 0.000 1.940 36 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 36 A C 1.970 179.141 177.584 -0.688 0.000 1.176 36 A CA 2.129 53.986 52.037 -0.299 0.000 0.631 36 A CB -1.672 17.288 19.000 -0.066 0.000 0.814 36 A HN 1.343 nan 8.150 nan 0.000 0.446 37 G N -1.967 105.816 108.800 -1.695 0.000 2.470 37 G HA2 0.308 4.268 3.960 -0.000 0.000 0.220 37 G HA3 0.308 4.268 3.960 -0.000 0.000 0.220 37 G C 1.102 175.351 174.900 -1.085 0.000 1.121 37 G CA 1.225 45.475 45.100 -1.416 0.000 0.766 37 G HN 1.622 nan 8.290 nan 0.000 0.553 38 G N -1.677 106.328 108.800 -1.325 0.000 2.145 38 G HA2 0.002 3.962 3.960 -0.000 0.000 0.203 38 G HA3 0.002 3.962 3.960 -0.000 0.000 0.203 38 G C -0.829 174.020 174.900 -0.085 0.000 1.096 38 G CA -0.076 44.778 45.100 -0.410 0.000 1.282 38 G HN 0.723 nan 8.290 nan 0.000 0.474 39 V N 1.352 121.334 119.914 0.114 0.000 2.540 39 V HA 0.741 4.861 4.120 -0.000 0.000 0.302 39 V C -0.516 175.593 176.094 0.025 0.000 1.035 39 V CA -0.521 61.822 62.300 0.071 0.000 0.873 39 V CB 1.491 33.250 31.823 -0.106 0.000 0.992 39 V HN 0.922 nan 8.190 nan 0.000 0.428 40 L N 5.117 126.278 121.223 -0.104 0.000 2.317 40 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 40 L C -1.318 175.337 176.870 -0.358 0.000 1.024 40 L CA 0.120 54.847 54.840 -0.188 0.000 0.810 40 L CB 1.334 43.274 42.059 -0.198 0.000 1.240 40 L HN 0.454 nan 8.230 nan 0.000 0.427 41 F N 4.726 124.695 119.950 0.032 0.000 2.449 41 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 41 F C -0.419 175.388 175.800 0.011 0.000 1.127 41 F CA -0.653 57.371 58.000 0.040 0.000 0.975 41 F CB 1.998 41.048 39.000 0.084 0.000 1.146 41 F HN 0.130 nan 8.300 nan 0.000 0.444 42 V N 2.929 122.952 119.914 0.183 0.000 2.577 42 V HA 0.919 5.039 4.120 -0.000 0.000 0.303 42 V C -0.542 175.607 176.094 0.091 0.000 1.042 42 V CA -0.818 61.543 62.300 0.101 0.000 0.872 42 V CB 1.487 33.333 31.823 0.037 0.000 0.998 42 V HN 0.888 nan 8.190 nan 0.000 0.423 43 A N 3.587 126.452 122.820 0.074 0.000 2.556 43 A HA 0.854 5.174 4.320 -0.000 0.000 0.294 43 A C -0.682 176.929 177.584 0.045 0.000 1.091 43 A CA -0.777 51.293 52.037 0.055 0.000 0.704 43 A CB 1.618 20.649 19.000 0.052 0.000 1.300 43 A HN 0.935 nan 8.150 nan 0.000 0.406 44 E N 1.309 121.532 120.200 0.038 0.000 2.115 44 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 44 E C -1.044 175.581 176.600 0.042 0.000 0.987 44 E CA -0.511 55.909 56.400 0.034 0.000 0.797 44 E CB 0.812 30.527 29.700 0.026 0.000 1.086 44 E HN 0.519 nan 8.360 nan 0.000 0.397 45 N N 4.755 123.479 118.700 0.041 0.000 2.504 45 N HA 0.133 4.873 4.740 -0.000 0.000 0.280 45 N C -2.090 173.437 175.510 0.028 0.000 1.052 45 N CA -1.740 51.336 53.050 0.044 0.000 0.887 45 N CB 2.056 40.578 38.487 0.059 0.000 1.323 45 N HN 0.436 nan 8.380 nan 0.000 0.509 46 P HA -0.067 nan 4.420 nan 0.000 0.220 46 P C 0.647 177.949 177.300 0.004 0.000 1.152 46 P CA 0.654 63.760 63.100 0.009 0.000 0.812 46 P CB 0.403 32.105 31.700 0.004 0.000 0.792 47 S N 0.073 115.773 115.700 0.001 0.000 2.564 47 S HA 0.101 4.571 4.470 -0.000 0.000 0.278 47 S C 1.364 175.968 174.600 0.006 0.000 1.333 47 S CA -0.539 57.653 58.200 -0.013 0.000 1.048 47 S CB 0.515 63.690 63.200 -0.041 0.000 0.900 47 S HN 0.051 nan 8.310 nan 0.000 0.505 48 R N 2.587 123.088 120.500 0.002 0.000 2.175 48 R HA 0.106 4.446 4.340 -0.000 0.000 0.202 48 R C 1.523 177.837 176.300 0.024 0.000 1.018 48 R CA 1.040 57.150 56.100 0.016 0.000 1.029 48 R CB -0.407 29.900 30.300 0.011 0.000 0.959 48 R HN 0.622 nan 8.270 nan 0.000 0.480 49 S N 1.197 116.901 115.700 0.007 0.000 2.404 49 S HA 0.188 4.658 4.470 -0.000 0.000 0.223 49 S C 0.833 175.450 174.600 0.028 0.000 1.040 49 S CA 0.034 58.243 58.200 0.014 0.000 0.957 49 S CB 0.026 63.221 63.200 -0.009 0.000 0.826 49 S HN 0.163 nan 8.310 nan 0.000 0.491 50 L N 3.178 124.388 121.223 -0.023 0.000 2.456 50 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 50 L C 0.273 177.240 176.870 0.161 0.000 1.189 50 L CA -0.080 54.749 54.840 -0.018 0.000 0.846 50 L CB 0.114 42.025 42.059 -0.246 0.000 1.111 50 L HN 0.392 nan 8.230 nan 0.000 0.475 51 Q N 2.196 122.206 119.800 0.350 0.000 2.330 51 Q HA 0.385 4.725 4.340 -0.000 0.000 0.269 51 Q C -0.816 175.437 176.000 0.422 0.000 1.022 51 Q CA -0.926 55.071 55.803 0.325 0.000 0.796 51 Q CB 2.092 30.989 28.738 0.266 0.000 1.271 51 Q HN 0.505 nan 8.270 nan 0.000 0.450 52 K N 2.187 122.737 120.400 0.250 0.000 2.358 52 K HA 0.362 4.682 4.320 -0.000 0.000 0.200 52 K C -0.212 176.350 176.600 -0.063 0.000 1.030 52 K CA 0.191 56.518 56.287 0.066 0.000 1.097 52 K CB 0.627 33.126 32.500 -0.003 0.000 0.862 52 K HN 0.576 nan 8.250 nan 0.000 0.534 53 I N 0.502 121.104 120.570 0.053 0.000 2.499 53 I HA 0.224 4.393 4.170 -0.000 0.000 0.288 53 I C -0.713 175.471 176.117 0.113 0.000 1.048 53 I CA -0.565 60.724 61.300 -0.017 0.000 1.062 53 I CB 2.255 40.258 38.000 0.004 0.000 1.238 53 I HN -0.154 nan 8.210 nan 0.000 0.426 54 S N 3.279 118.969 115.700 -0.016 0.000 2.607 54 S HA 0.304 4.774 4.470 -0.000 0.000 0.273 54 S C -1.043 173.088 174.600 -0.780 0.000 1.148 54 S CA -0.738 57.279 58.200 -0.305 0.000 0.833 54 S CB 2.468 65.594 63.200 -0.123 0.000 1.130 54 S HN 0.686 nan 8.310 nan 0.000 0.470 55 E N 1.166 120.644 120.200 -1.204 0.000 2.313 55 E HA 0.330 4.680 4.350 -0.000 0.000 0.276 55 E C -0.110 176.310 176.600 -0.299 0.000 1.031 55 E CA -0.283 55.593 56.400 -0.873 0.000 0.857 55 E CB 0.440 29.705 29.700 -0.724 0.000 1.040 55 E HN 0.545 nan 8.360 nan 0.000 0.408 56 L N 3.495 124.666 121.223 -0.087 0.000 2.347 56 L HA 0.220 4.560 4.340 -0.000 0.000 0.196 56 L C 0.269 177.251 176.870 0.185 0.000 1.072 56 L CA 0.141 55.003 54.840 0.036 0.000 0.817 56 L CB 0.225 42.358 42.059 0.124 0.000 1.029 56 L HN 0.614 nan 8.230 nan 0.000 0.478 57 Y N -0.641 119.673 120.300 0.024 0.000 2.974 57 Y HA 0.172 4.722 4.550 -0.000 0.000 0.310 57 Y C 0.786 176.732 175.900 0.076 0.000 1.526 57 Y CA -1.094 57.037 58.100 0.052 0.000 1.087 57 Y CB 0.486 38.992 38.460 0.077 0.000 1.404 57 Y HN -0.078 nan 8.280 nan 0.000 0.491 58 D N 0.309 120.585 120.400 -0.207 0.000 2.127 58 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 58 D C 0.809 177.161 176.300 0.087 0.000 1.000 58 D CA 1.873 55.827 54.000 -0.076 0.000 0.839 58 D CB 0.072 40.838 40.800 -0.057 0.000 0.955 58 D HN 0.369 nan 8.370 nan 0.000 0.446 59 R N -0.061 120.512 120.500 0.121 0.000 2.633 59 R HA 0.291 4.631 4.340 -0.000 0.000 0.348 59 R C -0.546 175.850 176.300 0.159 0.000 1.100 59 R CA -0.063 56.096 56.100 0.099 0.000 1.068 59 R CB 1.479 31.737 30.300 -0.070 0.000 1.351 59 R HN -0.007 nan 8.270 nan 0.000 0.575 60 V N 0.279 120.323 119.914 0.217 0.000 2.525 60 V HA 0.597 4.717 4.120 -0.000 0.000 0.299 60 V C 0.252 176.497 176.094 0.251 0.000 1.034 60 V CA -0.893 61.554 62.300 0.246 0.000 0.863 60 V CB 1.908 33.879 31.823 0.248 0.000 0.999 60 V HN 0.348 nan 8.190 nan 0.000 0.423 61 G N 2.726 111.721 108.800 0.326 0.000 2.511 61 G HA2 0.781 4.741 3.960 -0.000 0.000 0.318 61 G HA3 0.781 4.741 3.960 -0.000 0.000 0.318 61 G C -1.749 173.300 174.900 0.248 0.000 1.210 61 G CA -0.616 44.647 45.100 0.272 0.000 0.969 61 G HN 0.559 nan 8.290 nan 0.000 0.484 62 F N 0.546 120.377 119.950 -0.198 0.000 2.565 62 F HA 0.761 5.288 4.527 -0.000 0.000 0.313 62 F C -0.336 175.212 175.800 -0.420 0.000 1.091 62 F CA -0.769 57.114 58.000 -0.195 0.000 0.915 62 F CB 2.192 41.124 39.000 -0.113 0.000 1.208 62 F HN 0.771 nan 8.300 nan 0.000 0.453 63 A N 3.824 126.118 122.820 -0.876 0.000 2.486 63 A HA 0.975 5.295 4.320 -0.000 0.000 0.300 63 A C -1.749 175.243 177.584 -0.988 0.000 1.048 63 A CA -0.121 51.462 52.037 -0.756 0.000 0.696 63 A CB 1.360 20.160 19.000 -0.334 0.000 1.278 63 A HN 1.637 nan 8.150 nan 0.000 0.405 64 A N 0.215 122.496 122.820 -0.898 0.000 2.594 64 A HA 1.024 5.343 4.320 -0.000 0.000 0.291 64 A C -0.533 176.610 177.584 -0.735 0.000 1.105 64 A CA -0.092 51.408 52.037 -0.895 0.000 0.694 64 A CB 1.429 19.740 19.000 -1.149 0.000 1.291 64 A HN 2.606 nan 8.150 nan 0.000 0.410 65 A N -0.448 122.118 122.820 -0.424 0.000 2.486 65 A HA 0.988 5.308 4.320 -0.000 0.000 0.300 65 A C 0.173 177.819 177.584 0.103 0.000 1.048 65 A CA 0.311 52.274 52.037 -0.123 0.000 0.696 65 A CB 1.183 20.152 19.000 -0.052 0.000 1.278 65 A HN 2.838 nan 8.150 nan 0.000 0.405 66 G N 0.676 109.646 108.800 0.283 0.000 2.288 66 G HA2 0.226 4.186 3.960 -0.000 0.000 0.227 66 G HA3 0.226 4.186 3.960 -0.000 0.000 0.227 66 G C -0.759 174.315 174.900 0.290 0.000 1.339 66 G CA -0.355 44.906 45.100 0.267 0.000 1.057 66 G HN 0.842 nan 8.290 nan 0.000 0.470 67 K N 0.463 120.940 120.400 0.129 0.000 2.349 67 K HA 0.464 4.784 4.320 -0.000 0.000 0.288 67 K C 1.176 177.591 176.600 -0.309 0.000 1.058 67 K CA -0.382 55.885 56.287 -0.033 0.000 0.953 67 K CB 0.375 32.811 32.500 -0.106 0.000 0.997 67 K HN 0.401 nan 8.250 nan 0.000 0.477 68 F N 5.196 124.808 119.950 -0.564 0.000 2.027 68 F HA -0.361 4.166 4.527 -0.000 0.000 0.297 68 F C 1.746 177.049 175.800 -0.828 0.000 1.129 68 F CA 2.721 60.068 58.000 -1.090 0.000 1.195 68 F CB -0.510 38.187 39.000 -0.505 0.000 0.960 68 F HN 0.871 nan 8.300 nan 0.000 0.485 69 N N -0.446 118.067 118.700 -0.312 0.000 2.132 69 N HA -0.274 4.466 4.740 -0.000 0.000 0.191 69 N C 1.502 176.763 175.510 -0.415 0.000 1.015 69 N CA 2.021 54.881 53.050 -0.316 0.000 0.864 69 N CB -0.736 37.685 38.487 -0.109 0.000 1.006 69 N HN 0.568 nan 8.380 nan 0.000 0.430 70 E N -0.606 119.312 120.200 -0.471 0.000 2.158 70 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 70 E C 1.165 177.654 176.600 -0.186 0.000 0.982 70 E CA 1.089 57.183 56.400 -0.510 0.000 0.823 70 E CB -0.106 29.070 29.700 -0.873 0.000 0.766 70 E HN 0.759 nan 8.360 nan 0.000 0.468 71 F N -0.602 119.266 119.950 -0.138 0.000 2.754 71 F HA 0.270 4.797 4.527 -0.000 0.000 0.297 71 F C 1.404 177.161 175.800 -0.072 0.000 1.122 71 F CA 0.115 58.116 58.000 0.002 0.000 1.400 71 F CB -0.317 38.718 39.000 0.057 0.000 1.117 71 F HN -0.172 nan 8.300 nan 0.000 0.587 72 D N 0.690 120.878 120.400 -0.354 0.000 2.149 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 72 D C 2.048 178.252 176.300 -0.159 0.000 0.972 72 D CA 1.193 54.976 54.000 -0.362 0.000 0.835 72 D CB -0.319 39.984 40.800 -0.829 0.000 0.966 72 D HN 0.182 nan 8.370 nan 0.000 0.476 73 N N -0.215 118.416 118.700 -0.115 0.000 2.104 73 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 73 N C 1.491 177.048 175.510 0.078 0.000 1.024 73 N CA 0.712 53.765 53.050 0.005 0.000 0.853 73 N CB -0.073 38.464 38.487 0.084 0.000 1.008 73 N HN 0.194 nan 8.380 nan 0.000 0.424 74 L N 1.339 122.654 121.223 0.154 0.000 2.313 74 L HA 0.067 4.407 4.340 -0.000 0.000 0.214 74 L C 2.420 179.328 176.870 0.063 0.000 1.119 74 L CA 0.837 55.807 54.840 0.216 0.000 0.809 74 L CB -0.843 41.380 42.059 0.273 0.000 0.933 74 L HN 0.133 nan 8.230 nan 0.000 0.449 75 R N -0.350 120.037 120.500 -0.189 0.000 2.075 75 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 75 R C 2.340 178.469 176.300 -0.284 0.000 1.126 75 R CA 1.181 56.914 56.100 -0.612 0.000 0.963 75 R CB 0.046 30.015 30.300 -0.553 0.000 0.858 75 R HN 0.270 nan 8.270 nan 0.000 0.435 76 R N -0.785 119.633 120.500 -0.137 0.000 2.075 76 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 76 R C 2.385 178.664 176.300 -0.034 0.000 1.126 76 R CA 1.250 57.305 56.100 -0.075 0.000 0.963 76 R CB -0.496 29.775 30.300 -0.048 0.000 0.858 76 R HN 0.335 nan 8.270 nan 0.000 0.435 77 G N 0.333 109.132 108.800 -0.002 0.000 2.422 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 77 G C 1.461 176.357 174.900 -0.007 0.000 1.146 77 G CA 0.844 45.953 45.100 0.014 0.000 0.769 77 G HN 0.456 nan 8.290 nan 0.000 0.547 78 G N 0.824 109.610 108.800 -0.024 0.000 2.403 78 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.216 78 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.216 78 G C 1.745 176.645 174.900 0.001 0.000 1.154 78 G CA 0.563 45.607 45.100 -0.093 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.538 79 I N 0.326 120.885 120.570 -0.019 0.000 2.286 79 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 79 I C 2.995 179.130 176.117 0.030 0.000 1.115 79 I CA 1.089 62.396 61.300 0.011 0.000 1.392 79 I CB -0.170 37.814 38.000 -0.026 0.000 1.065 79 I HN 0.239 nan 8.210 nan 0.000 0.418 80 Q N -0.162 119.651 119.800 0.021 0.000 2.119 80 Q HA -0.223 4.116 4.340 -0.000 0.000 0.201 80 Q C 2.168 178.184 176.000 0.027 0.000 0.972 80 Q CA 1.710 57.523 55.803 0.017 0.000 0.847 80 Q CB -0.206 28.542 28.738 0.016 0.000 0.903 80 Q HN 0.483 nan 8.270 nan 0.000 0.433 81 F N 0.903 120.791 119.950 -0.104 0.000 2.146 81 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 81 F C 2.065 177.780 175.800 -0.142 0.000 1.096 81 F CA 1.248 59.174 58.000 -0.123 0.000 1.275 81 F CB -0.155 38.739 39.000 -0.178 0.000 1.008 81 F HN -0.005 nan 8.300 nan 0.000 0.480 82 A N -0.036 122.773 122.820 -0.019 0.000 1.872 82 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 82 A C 1.953 179.304 177.584 -0.388 0.000 1.187 82 A CA 1.766 53.632 52.037 -0.285 0.000 0.614 82 A CB -1.018 17.855 19.000 -0.212 0.000 0.826 82 A HN 0.395 nan 8.150 nan 0.000 0.442 83 D N -0.316 120.038 120.400 -0.077 0.000 2.104 83 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 83 D C 2.031 178.321 176.300 -0.015 0.000 0.994 83 D CA 1.970 56.016 54.000 0.078 0.000 0.830 83 D CB -0.676 40.172 40.800 0.080 0.000 0.959 83 D HN 0.389 nan 8.370 nan 0.000 0.452 84 T N 0.891 115.384 114.554 -0.103 0.000 2.788 84 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 84 T C 1.882 176.503 174.700 -0.132 0.000 1.044 84 T CA 0.822 62.859 62.100 -0.104 0.000 1.139 84 T CB 0.091 68.870 68.868 -0.148 0.000 0.867 84 T HN 0.106 nan 8.240 nan 0.000 0.454 85 R N 0.623 120.950 120.500 -0.289 0.000 2.115 85 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 85 R C 2.813 179.103 176.300 -0.017 0.000 1.100 85 R CA 1.092 57.077 56.100 -0.192 0.000 0.980 85 R CB -0.938 29.117 30.300 -0.409 0.000 0.875 85 R HN 0.461 nan 8.270 nan 0.000 0.445 86 G N -0.281 108.474 108.800 -0.076 0.000 2.443 86 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 86 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 86 G C 1.268 176.267 174.900 0.164 0.000 1.131 86 G CA 0.217 45.369 45.100 0.086 0.000 0.775 86 G HN 0.298 nan 8.290 nan 0.000 0.547 87 Y N 1.573 121.865 120.300 -0.013 0.000 2.231 87 Y HA 0.294 4.844 4.550 -0.000 0.000 0.294 87 Y C 2.802 178.631 175.900 -0.118 0.000 1.120 87 Y CA 0.906 58.983 58.100 -0.038 0.000 1.141 87 Y CB -0.212 38.220 38.460 -0.047 0.000 1.022 87 Y HN 0.194 nan 8.280 nan 0.000 0.523 88 A N -1.236 121.482 122.820 -0.170 0.000 2.067 88 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 88 A C 0.624 177.752 177.584 -0.761 0.000 1.158 88 A CA 1.385 53.128 52.037 -0.490 0.000 0.661 88 A CB -0.607 18.062 19.000 -0.551 0.000 0.801 88 A HN 0.566 nan 8.150 nan 0.000 0.452 89 Y N -1.930 118.306 120.300 -0.106 0.000 2.443 89 Y HA 0.522 5.071 4.550 -0.000 0.000 0.140 89 Y C -0.057 175.802 175.900 -0.069 0.000 1.476 89 Y CA -0.515 57.534 58.100 -0.085 0.000 1.595 89 Y CB 0.113 38.532 38.460 -0.068 0.000 1.111 89 Y HN 0.150 nan 8.280 nan 0.000 0.340 90 D N -1.322 119.195 120.400 0.195 0.000 2.601 90 D HA 0.357 4.997 4.640 -0.000 0.000 0.230 90 D C 0.328 176.722 176.300 0.156 0.000 1.106 90 D CA -0.502 53.566 54.000 0.113 0.000 0.873 90 D CB 1.585 42.429 40.800 0.075 0.000 1.515 90 D HN 0.261 nan 8.370 nan 0.000 0.468 91 R N 0.932 121.549 120.500 0.195 0.000 2.133 91 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 91 R C 1.420 177.908 176.300 0.313 0.000 1.151 91 R CA 1.128 57.435 56.100 0.344 0.000 0.971 91 R CB -0.131 30.329 30.300 0.266 0.000 0.866 91 R HN 0.243 nan 8.270 nan 0.000 0.447 92 R N 0.776 121.372 120.500 0.160 0.000 2.339 92 R HA -0.037 4.302 4.340 -0.000 0.000 0.199 92 R C 0.826 177.195 176.300 0.116 0.000 1.018 92 R CA 0.890 57.048 56.100 0.097 0.000 1.036 92 R CB 0.032 30.301 30.300 -0.052 0.000 0.899 92 R HN 0.244 nan 8.270 nan 0.000 0.473 93 D N -1.027 119.430 120.400 0.095 0.000 2.360 93 D HA 0.022 4.662 4.640 -0.000 0.000 0.210 93 D C -0.354 175.950 176.300 0.007 0.000 1.047 93 D CA 0.257 54.270 54.000 0.022 0.000 0.854 93 D CB 0.596 41.371 40.800 -0.042 0.000 0.936 93 D HN -0.060 nan 8.370 nan 0.000 0.514 94 V N 2.092 122.029 119.914 0.039 0.000 2.488 94 V HA 0.171 4.291 4.120 -0.000 0.000 0.277 94 V C 0.751 176.889 176.094 0.073 0.000 1.046 94 V CA 0.076 62.352 62.300 -0.041 0.000 0.986 94 V CB 1.179 32.819 31.823 -0.305 0.000 0.989 94 V HN 0.147 nan 8.190 nan 0.000 0.475 95 T N 1.456 116.044 114.554 0.055 0.000 2.916 95 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 95 T C 1.166 175.909 174.700 0.072 0.000 1.055 95 T CA -0.008 62.141 62.100 0.082 0.000 1.009 95 T CB 1.893 70.799 68.868 0.063 0.000 1.118 95 T HN 0.610 nan 8.240 nan 0.000 0.497 96 G N 0.422 109.284 108.800 0.103 0.000 2.408 96 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 96 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 96 G C 1.433 176.293 174.900 -0.067 0.000 1.150 96 G CA 0.558 45.725 45.100 0.111 0.000 0.776 96 G HN 0.840 nan 8.290 nan 0.000 0.542 97 R N 0.171 120.621 120.500 -0.083 0.000 2.103 97 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 97 R C 2.637 178.782 176.300 -0.259 0.000 1.142 97 R CA 1.949 57.867 56.100 -0.303 0.000 0.960 97 R CB -0.273 29.973 30.300 -0.090 0.000 0.858 97 R HN 0.467 nan 8.270 nan 0.000 0.439 98 Q N -0.210 119.521 119.800 -0.115 0.000 2.079 98 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 98 Q C 2.138 178.017 176.000 -0.201 0.000 0.974 98 Q CA 0.952 56.706 55.803 -0.083 0.000 0.840 98 Q CB 0.012 28.795 28.738 0.075 0.000 0.898 98 Q HN 0.260 nan 8.270 nan 0.000 0.430 99 L N 0.237 121.366 121.223 -0.156 0.000 2.083 99 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 99 L C 2.253 178.954 176.870 -0.281 0.000 1.083 99 L CA 1.781 56.450 54.840 -0.285 0.000 0.752 99 L CB -1.434 40.591 42.059 -0.056 0.000 0.899 99 L HN 0.226 nan 8.230 nan 0.000 0.433 100 A N -0.462 122.243 122.820 -0.192 0.000 1.897 100 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 100 A C 2.139 179.623 177.584 -0.167 0.000 1.181 100 A CA 1.390 53.348 52.037 -0.131 0.000 0.620 100 A CB -0.555 18.176 19.000 -0.449 0.000 0.821 100 A HN 0.427 nan 8.150 nan 0.000 0.443 101 N N 0.515 119.064 118.700 -0.252 0.000 2.149 101 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 101 N C 1.672 177.048 175.510 -0.223 0.000 1.019 101 N CA 1.749 54.678 53.050 -0.201 0.000 0.857 101 N CB -0.260 38.115 38.487 -0.186 0.000 0.997 101 N HN 0.222 nan 8.380 nan 0.000 0.426 102 V N 0.476 120.162 119.914 -0.380 0.000 2.270 102 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 102 V C 1.891 177.805 176.094 -0.299 0.000 1.043 102 V CA 1.390 63.390 62.300 -0.501 0.000 1.014 102 V CB -0.919 30.285 31.823 -1.033 0.000 0.645 102 V HN 0.201 nan 8.190 nan 0.000 0.447 103 Y N 0.942 121.123 120.300 -0.198 0.000 2.151 103 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 103 Y C 2.552 178.401 175.900 -0.085 0.000 1.166 103 Y CA 1.182 59.222 58.100 -0.100 0.000 1.163 103 Y CB -1.289 37.151 38.460 -0.035 0.000 0.974 103 Y HN 0.204 nan 8.280 nan 0.000 0.511 104 A N -0.460 122.396 122.820 0.059 0.000 1.883 104 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 104 A C 2.174 179.747 177.584 -0.017 0.000 1.186 104 A CA 2.031 54.068 52.037 -0.000 0.000 0.624 104 A CB -0.821 18.157 19.000 -0.037 0.000 0.822 104 A HN 0.442 nan 8.150 nan 0.000 0.444 105 Q N -0.798 118.974 119.800 -0.047 0.000 2.124 105 Q HA -0.099 4.240 4.340 -0.000 0.000 0.202 105 Q C 2.200 178.181 176.000 -0.031 0.000 0.977 105 Q CA 2.253 58.027 55.803 -0.048 0.000 0.850 105 Q CB -0.374 28.318 28.738 -0.076 0.000 0.901 105 Q HN 0.723 nan 8.270 nan 0.000 0.429 106 T N 0.315 114.852 114.554 -0.029 0.000 2.668 106 T HA -0.104 4.246 4.350 -0.000 0.000 0.262 106 T C 1.741 176.430 174.700 -0.017 0.000 1.045 106 T CA 1.115 63.201 62.100 -0.022 0.000 1.152 106 T CB -0.366 68.508 68.868 0.010 0.000 0.864 106 T HN 0.176 nan 8.240 nan 0.000 0.419 107 L N 0.888 122.123 121.223 0.020 0.000 2.042 107 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 107 L C 3.041 179.954 176.870 0.072 0.000 1.076 107 L CA 1.396 56.256 54.840 0.035 0.000 0.749 107 L CB -1.060 41.036 42.059 0.063 0.000 0.893 107 L HN 0.407 nan 8.230 nan 0.000 0.432 108 G N -1.048 107.776 108.800 0.041 0.000 2.469 108 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 108 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 108 G C 1.575 176.539 174.900 0.107 0.000 1.150 108 G CA 1.484 46.620 45.100 0.061 0.000 0.763 108 G HN 0.307 nan 8.290 nan 0.000 0.561 109 T N 0.909 115.495 114.554 0.052 0.000 2.896 109 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 109 T C 2.413 177.134 174.700 0.035 0.000 1.050 109 T CA 0.518 62.642 62.100 0.040 0.000 1.140 109 T CB -0.065 68.804 68.868 0.002 0.000 0.877 109 T HN 0.239 nan 8.240 nan 0.000 0.457 110 I N 0.595 121.164 120.570 -0.002 0.000 2.163 110 I HA -0.164 4.005 4.170 -0.000 0.000 0.243 110 I C 2.127 178.276 176.117 0.053 0.000 1.085 110 I CA 1.386 62.656 61.300 -0.050 0.000 1.347 110 I CB -0.414 37.442 38.000 -0.240 0.000 1.044 110 I HN 0.153 nan 8.210 nan 0.000 0.408 111 F N 1.776 121.728 119.950 0.004 0.000 2.091 111 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 111 F C 2.548 178.372 175.800 0.041 0.000 1.103 111 F CA 2.243 60.277 58.000 0.057 0.000 1.228 111 F CB -0.513 38.547 39.000 0.100 0.000 0.984 111 F HN -0.034 nan 8.300 nan 0.000 0.477 112 T N -0.588 114.031 114.554 0.107 0.000 2.942 112 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 112 T C 1.507 176.188 174.700 -0.032 0.000 1.062 112 T CA 1.364 63.478 62.100 0.024 0.000 1.139 112 T CB -0.019 68.913 68.868 0.106 0.000 0.883 112 T HN 0.250 nan 8.240 nan 0.000 0.468 113 E N 0.314 120.502 120.200 -0.020 0.000 2.434 113 E HA 0.189 4.538 4.350 -0.000 0.000 0.207 113 E C 0.725 177.307 176.600 -0.030 0.000 0.929 113 E CA 0.085 56.472 56.400 -0.022 0.000 1.001 113 E CB 0.213 29.908 29.700 -0.007 0.000 1.016 113 E HN 0.442 nan 8.360 nan 0.000 0.502 114 Q N 0.455 120.234 119.800 -0.035 0.000 2.443 114 Q HA 0.300 4.640 4.340 -0.000 0.000 0.232 114 Q C 1.182 177.163 176.000 -0.030 0.000 1.026 114 Q CA 0.265 56.057 55.803 -0.018 0.000 0.924 114 Q CB 1.037 29.780 28.738 0.008 0.000 1.256 114 Q HN 0.054 nan 8.270 nan 0.000 0.519 115 A N 2.256 125.070 122.820 -0.010 0.000 1.849 115 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 115 A C 0.891 178.451 177.584 -0.040 0.000 1.202 115 A CA 1.759 53.782 52.037 -0.022 0.000 0.629 115 A CB -0.033 18.963 19.000 -0.007 0.000 0.834 115 A HN 0.587 nan 8.150 nan 0.000 0.447 116 K N 0.120 120.515 120.400 -0.009 0.000 2.316 116 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 116 K C -2.972 173.654 176.600 0.042 0.000 0.934 116 K CA -2.396 53.882 56.287 -0.015 0.000 0.802 116 K CB 2.039 34.538 32.500 -0.003 0.000 1.171 116 K HN 0.116 nan 8.250 nan 0.000 0.426 117 P HA 0.023 nan 4.420 nan 0.000 0.275 117 P C -0.944 176.539 177.300 0.305 0.000 1.266 117 P CA -0.274 62.910 63.100 0.139 0.000 0.793 117 P CB 0.378 32.136 31.700 0.096 0.000 1.074 118 Y N 0.003 120.386 120.300 0.140 0.000 2.336 118 Y HA 0.127 4.677 4.550 -0.000 0.000 0.335 118 Y C 1.127 177.104 175.900 0.128 0.000 1.046 118 Y CA -0.198 57.974 58.100 0.121 0.000 1.198 118 Y CB 0.249 38.792 38.460 0.138 0.000 1.182 118 Y HN 0.338 nan 8.280 nan 0.000 0.502 119 E N 3.504 123.775 120.200 0.117 0.000 2.122 119 E HA 0.340 4.690 4.350 -0.000 0.000 0.288 119 E C -0.885 175.798 176.600 0.138 0.000 1.260 119 E CA -0.316 56.138 56.400 0.089 0.000 1.344 119 E CB 0.062 29.773 29.700 0.019 0.000 1.337 119 E HN 0.379 nan 8.360 nan 0.000 0.484 120 V N -1.533 118.513 119.914 0.220 0.000 3.087 120 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 120 V C -0.988 175.209 176.094 0.172 0.000 1.187 120 V CA -1.072 61.355 62.300 0.212 0.000 0.999 120 V CB 2.376 34.357 31.823 0.264 0.000 1.049 120 V HN 0.281 nan 8.190 nan 0.000 0.431 121 E N 2.358 122.600 120.200 0.069 0.000 2.256 121 E HA 0.748 5.098 4.350 -0.000 0.000 0.268 121 E C -1.674 174.848 176.600 -0.129 0.000 0.877 121 E CA -0.830 55.569 56.400 -0.003 0.000 0.757 121 E CB 2.047 31.752 29.700 0.009 0.000 1.183 121 E HN 0.954 nan 8.360 nan 0.000 0.418 122 L N 1.624 122.744 121.223 -0.171 0.000 2.376 122 L HA 0.775 5.115 4.340 -0.000 0.000 0.258 122 L C -1.248 175.479 176.870 -0.238 0.000 1.013 122 L CA -1.045 53.597 54.840 -0.330 0.000 0.822 122 L CB 1.450 43.214 42.059 -0.492 0.000 1.388 122 L HN 0.572 nan 8.230 nan 0.000 0.413 123 C N 1.571 120.691 119.300 -0.301 0.000 2.396 123 C HA 0.890 5.350 4.460 -0.000 0.000 0.321 123 C C -0.582 174.408 174.990 0.001 0.000 1.233 123 C CA -0.332 58.639 59.018 -0.079 0.000 1.440 123 C CB 1.074 28.826 27.740 0.019 0.000 2.110 123 C HN 0.709 nan 8.230 nan 0.000 0.473 124 V N 5.955 125.977 119.914 0.180 0.000 2.357 124 V HA 0.759 4.879 4.120 -0.000 0.000 0.284 124 V C 0.502 176.816 176.094 0.366 0.000 1.018 124 V CA -0.027 62.455 62.300 0.304 0.000 0.841 124 V CB 1.258 33.278 31.823 0.328 0.000 0.991 124 V HN 1.120 nan 8.190 nan 0.000 0.437 125 A N 4.364 127.421 122.820 0.394 0.000 2.350 125 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 125 A C -0.543 177.221 177.584 0.300 0.000 1.118 125 A CA -0.603 51.636 52.037 0.337 0.000 0.783 125 A CB 1.411 20.630 19.000 0.366 0.000 1.236 125 A HN 0.800 nan 8.150 nan 0.000 0.457 126 E N 1.608 121.934 120.200 0.210 0.000 2.241 126 E HA 0.531 4.881 4.350 -0.000 0.000 0.263 126 E C -0.814 175.837 176.600 0.085 0.000 0.882 126 E CA -0.669 55.827 56.400 0.160 0.000 0.769 126 E CB 1.754 31.551 29.700 0.160 0.000 1.185 126 E HN 0.724 nan 8.360 nan 0.000 0.415 127 V N 1.007 120.959 119.914 0.064 0.000 3.234 127 V HA 0.883 5.003 4.120 -0.000 0.000 0.317 127 V C 0.409 176.481 176.094 -0.037 0.000 1.081 127 V CA -0.540 61.770 62.300 0.017 0.000 1.037 127 V CB 1.178 33.021 31.823 0.032 0.000 1.148 127 V HN 0.760 nan 8.190 nan 0.000 0.453 128 A N 0.240 123.038 122.820 -0.037 0.000 2.313 128 A HA 0.441 4.761 4.320 -0.000 0.000 0.261 128 A C 0.293 177.855 177.584 -0.038 0.000 1.090 128 A CA -0.447 51.564 52.037 -0.043 0.000 0.807 128 A CB -0.279 18.719 19.000 -0.003 0.000 1.055 128 A HN 0.993 nan 8.150 nan 0.000 0.492 129 H N -0.511 118.604 119.070 0.074 0.000 2.707 129 H HA 0.050 4.606 4.556 -0.000 0.000 0.359 129 H C -0.495 174.899 175.328 0.110 0.000 1.113 129 H CA 0.525 56.637 56.048 0.107 0.000 1.422 129 H CB 0.327 30.150 29.762 0.102 0.000 1.443 129 H HN 0.641 nan 8.280 nan 0.000 0.591 130 Y N 1.196 121.597 120.300 0.170 0.000 2.887 130 Y HA -0.064 4.486 4.550 -0.000 0.000 0.350 130 Y C 1.404 177.352 175.900 0.080 0.000 1.294 130 Y CA 1.714 59.871 58.100 0.095 0.000 1.622 130 Y CB -0.341 38.167 38.460 0.080 0.000 1.201 130 Y HN 0.970 nan 8.280 nan 0.000 0.546 131 G N 3.520 112.069 108.800 -0.417 0.000 2.284 131 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.230 131 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.230 131 G C 0.294 175.133 174.900 -0.101 0.000 1.021 131 G CA 0.196 45.127 45.100 -0.281 0.000 0.619 131 G HN 0.610 nan 8.290 nan 0.000 0.510 132 E N 0.612 120.802 120.200 -0.016 0.000 2.376 132 E HA 0.533 4.883 4.350 -0.000 0.000 0.254 132 E C 0.125 176.714 176.600 -0.019 0.000 1.213 132 E CA 0.327 56.734 56.400 0.012 0.000 0.945 132 E CB 0.540 30.286 29.700 0.075 0.000 1.057 132 E HN 0.472 nan 8.360 nan 0.000 0.479 133 T N -0.877 113.671 114.554 -0.010 0.000 3.008 133 T HA 0.464 4.814 4.350 -0.000 0.000 0.328 133 T C -0.668 174.026 174.700 -0.010 0.000 1.020 133 T CA -0.990 61.096 62.100 -0.024 0.000 1.043 133 T CB 0.658 69.509 68.868 -0.029 0.000 1.010 133 T HN 0.396 nan 8.240 nan 0.000 0.466 134 K N 2.583 122.976 120.400 -0.012 0.000 2.464 134 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 134 K C -0.540 176.047 176.600 -0.022 0.000 0.933 134 K CA -0.927 55.356 56.287 -0.007 0.000 0.801 134 K CB 1.888 34.395 32.500 0.012 0.000 1.271 134 K HN 0.547 nan 8.250 nan 0.000 0.430 135 R N 3.472 123.956 120.500 -0.027 0.000 2.449 135 R HA 0.136 4.476 4.340 -0.000 0.000 0.296 135 R C -2.199 174.071 176.300 -0.050 0.000 1.047 135 R CA -1.474 54.600 56.100 -0.043 0.000 1.018 135 R CB -0.212 30.056 30.300 -0.054 0.000 0.962 135 R HN 0.406 nan 8.270 nan 0.000 0.428 136 P HA -0.082 nan 4.420 nan 0.000 0.270 136 P C -0.742 176.508 177.300 -0.082 0.000 1.221 136 P CA 0.317 63.388 63.100 -0.048 0.000 0.788 136 P CB 0.552 32.226 31.700 -0.044 0.000 0.904 137 E N 0.574 120.734 120.200 -0.066 0.000 2.248 137 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 137 E C -0.961 175.529 176.600 -0.184 0.000 0.877 137 E CA -0.612 55.689 56.400 -0.165 0.000 0.759 137 E CB 1.326 30.983 29.700 -0.072 0.000 1.182 137 E HN 0.260 nan 8.360 nan 0.000 0.418 138 L N 2.834 123.825 121.223 -0.387 0.000 2.386 138 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 138 L C -1.339 175.253 176.870 -0.463 0.000 0.993 138 L CA -0.860 53.827 54.840 -0.256 0.000 0.819 138 L CB 1.116 43.060 42.059 -0.192 0.000 1.294 138 L HN 0.522 nan 8.230 nan 0.000 0.414 139 Y N 1.268 121.567 120.300 -0.001 0.000 2.477 139 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 139 Y C -0.309 175.576 175.900 -0.024 0.000 0.981 139 Y CA -0.719 57.373 58.100 -0.014 0.000 1.033 139 Y CB 2.323 40.792 38.460 0.015 0.000 1.245 139 Y HN 0.452 nan 8.280 nan 0.000 0.455 140 R N 2.757 123.320 120.500 0.105 0.000 2.562 140 R HA 0.787 5.127 4.340 -0.000 0.000 0.298 140 R C -2.041 174.268 176.300 0.015 0.000 0.961 140 R CA -0.721 55.392 56.100 0.022 0.000 0.881 140 R CB 0.941 31.223 30.300 -0.030 0.000 1.159 140 R HN 0.696 nan 8.270 nan 0.000 0.450 141 I N 3.090 123.646 120.570 -0.023 0.000 2.436 141 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 141 I C 0.491 176.556 176.117 -0.087 0.000 1.010 141 I CA -0.441 60.835 61.300 -0.041 0.000 1.098 141 I CB 2.018 40.015 38.000 -0.006 0.000 1.266 141 I HN 0.697 nan 8.210 nan 0.000 0.434 142 T N 1.894 116.356 114.554 -0.153 0.000 2.816 142 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 142 T C 1.314 175.869 174.700 -0.242 0.000 0.993 142 T CA -0.128 61.805 62.100 -0.277 0.000 0.994 142 T CB 0.545 69.115 68.868 -0.496 0.000 1.025 142 T HN 0.569 nan 8.240 nan 0.000 0.529 143 Y N -0.066 120.211 120.300 -0.038 0.000 2.224 143 Y HA -0.022 4.528 4.550 -0.000 0.000 0.289 143 Y C 2.115 177.934 175.900 -0.136 0.000 1.146 143 Y CA 1.411 59.520 58.100 0.014 0.000 1.182 143 Y CB -1.217 37.300 38.460 0.094 0.000 0.983 143 Y HN 0.674 nan 8.280 nan 0.000 0.524 144 D N 0.644 120.663 120.400 -0.634 0.000 2.218 144 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 144 D C 2.025 178.096 176.300 -0.381 0.000 0.976 144 D CA 1.879 55.415 54.000 -0.773 0.000 0.853 144 D CB -0.544 39.778 40.800 -0.797 0.000 0.939 144 D HN 0.651 nan 8.370 nan 0.000 0.481 145 G N -0.871 107.776 108.800 -0.255 0.000 2.163 145 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.213 145 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.213 145 G C 0.325 175.147 174.900 -0.129 0.000 0.991 145 G CA 0.320 45.345 45.100 -0.125 0.000 0.653 145 G HN 0.384 nan 8.290 nan 0.000 0.518 146 S N 0.023 115.609 115.700 -0.190 0.000 2.576 146 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 146 S C 0.261 174.800 174.600 -0.101 0.000 1.339 146 S CA 0.219 58.333 58.200 -0.144 0.000 1.039 146 S CB 1.453 64.546 63.200 -0.177 0.000 0.902 146 S HN 0.800 nan 8.310 nan 0.000 0.516 147 I N 1.715 122.251 120.570 -0.057 0.000 2.465 147 I HA 0.700 4.869 4.170 -0.000 0.000 0.291 147 I C -0.754 175.373 176.117 0.016 0.000 1.014 147 I CA -0.827 60.468 61.300 -0.009 0.000 1.093 147 I CB 1.294 39.300 38.000 0.009 0.000 1.267 147 I HN 0.660 nan 8.210 nan 0.000 0.431 148 A N 5.293 128.133 122.820 0.033 0.000 2.342 148 A HA 0.436 4.756 4.320 -0.000 0.000 0.323 148 A C -1.069 176.523 177.584 0.012 0.000 1.125 148 A CA -0.583 51.457 52.037 0.005 0.000 0.785 148 A CB 1.156 20.126 19.000 -0.049 0.000 1.221 148 A HN 0.711 nan 8.150 nan 0.000 0.463 149 D N 2.167 122.537 120.400 -0.050 0.000 2.441 149 D HA 0.229 4.869 4.640 -0.000 0.000 0.221 149 D C -0.500 175.641 176.300 -0.264 0.000 1.156 149 D CA 0.116 53.994 54.000 -0.204 0.000 0.896 149 D CB 0.491 41.217 40.800 -0.123 0.000 1.028 149 D HN 0.349 nan 8.370 nan 0.000 0.509 150 E N 3.634 123.638 120.200 -0.327 0.000 2.200 150 E HA 0.214 4.564 4.350 -0.000 0.000 0.283 150 E C -1.605 174.756 176.600 -0.399 0.000 1.015 150 E CA -2.020 54.178 56.400 -0.337 0.000 0.819 150 E CB 1.507 31.014 29.700 -0.323 0.000 1.081 150 E HN 0.288 nan 8.360 nan 0.000 0.397 151 P HA -0.015 nan 4.420 nan 0.000 0.218 151 P C 0.361 177.147 177.300 -0.856 0.000 1.152 151 P CA 1.267 64.001 63.100 -0.610 0.000 0.826 151 P CB 0.364 31.710 31.700 -0.590 0.000 0.790 152 H N -3.550 115.254 119.070 -0.442 0.000 2.824 152 H HA 0.320 4.876 4.556 -0.000 0.000 0.238 152 H C 0.283 175.397 175.328 -0.357 0.000 0.931 152 H CA -0.057 55.719 56.048 -0.453 0.000 1.090 152 H CB 0.433 29.702 29.762 -0.822 0.000 1.433 152 H HN 0.080 nan 8.280 nan 0.000 0.437 153 F N -1.721 118.086 119.950 -0.239 0.000 2.741 153 F HA 0.695 5.222 4.527 -0.000 0.000 0.313 153 F C -1.842 173.881 175.800 -0.129 0.000 1.153 153 F CA -1.500 56.393 58.000 -0.177 0.000 0.931 153 F CB 1.139 40.027 39.000 -0.186 0.000 1.335 153 F HN -0.279 nan 8.300 nan 0.000 0.460 154 V N 1.599 121.591 119.914 0.131 0.000 2.888 154 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 154 V C -1.240 174.943 176.094 0.148 0.000 1.114 154 V CA -0.793 61.546 62.300 0.065 0.000 0.940 154 V CB 2.166 33.987 31.823 -0.003 0.000 1.021 154 V HN 0.832 nan 8.190 nan 0.000 0.426 155 V N 5.209 125.194 119.914 0.119 0.000 2.709 155 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 155 V C -0.482 175.637 176.094 0.042 0.000 1.062 155 V CA -0.406 61.947 62.300 0.089 0.000 0.901 155 V CB 1.874 33.760 31.823 0.105 0.000 1.003 155 V HN 0.927 nan 8.190 nan 0.000 0.425 156 M N 2.355 121.969 119.600 0.023 0.000 2.578 156 M HA 0.836 5.316 4.480 -0.000 0.000 0.276 156 M C -0.052 176.252 176.300 0.008 0.000 1.245 156 M CA -0.296 55.007 55.300 0.005 0.000 0.871 156 M CB 2.550 35.132 32.600 -0.030 0.000 1.722 156 M HN 1.045 nan 8.290 nan 0.000 0.473 157 G N 0.432 109.243 108.800 0.019 0.000 2.719 157 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 157 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 157 G C 0.097 175.017 174.900 0.034 0.000 1.201 157 G CA -0.187 44.930 45.100 0.029 0.000 0.768 157 G HN 1.772 nan 8.290 nan 0.000 0.629 158 G N 0.418 109.241 108.800 0.040 0.000 2.627 158 G HA2 0.220 4.180 3.960 -0.000 0.000 0.312 158 G HA3 0.220 4.180 3.960 -0.000 0.000 0.312 158 G C 0.819 175.739 174.900 0.033 0.000 1.299 158 G CA 1.599 46.720 45.100 0.035 0.000 0.989 158 G HN 2.762 nan 8.290 nan 0.000 0.547 159 T N -2.060 112.510 114.554 0.027 0.000 2.762 159 T HA 0.580 4.930 4.350 -0.000 0.000 0.303 159 T C 1.365 176.079 174.700 0.023 0.000 0.977 159 T CA 0.731 62.846 62.100 0.024 0.000 0.961 159 T CB 1.219 70.099 68.868 0.019 0.000 0.944 159 T HN 1.451 nan 8.240 nan 0.000 0.481 160 T N 0.880 115.451 114.554 0.027 0.000 2.901 160 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 160 T C 1.524 176.241 174.700 0.028 0.000 1.035 160 T CA 0.373 62.490 62.100 0.029 0.000 1.142 160 T CB -0.391 68.499 68.868 0.037 0.000 0.869 160 T HN 0.462 nan 8.240 nan 0.000 0.442 161 E N 2.813 123.029 120.200 0.027 0.000 2.149 161 E HA -0.131 4.219 4.350 -0.000 0.000 0.215 161 E C -0.282 176.328 176.600 0.017 0.000 1.055 161 E CA 2.300 58.715 56.400 0.026 0.000 0.870 161 E CB -1.754 27.959 29.700 0.022 0.000 0.764 161 E HN 0.501 nan 8.360 nan 0.000 0.463 162 P HA -0.162 nan 4.420 nan 0.000 0.213 162 P C 1.621 178.913 177.300 -0.012 0.000 1.170 162 P CA 1.547 64.647 63.100 -0.000 0.000 0.898 162 P CB -0.163 31.537 31.700 -0.000 0.000 0.787 163 I N -0.069 120.494 120.570 -0.012 0.000 2.151 163 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 163 I C 2.687 178.773 176.117 -0.053 0.000 1.080 163 I CA 1.781 63.063 61.300 -0.031 0.000 1.339 163 I CB -1.277 36.715 38.000 -0.013 0.000 1.039 163 I HN -0.075 nan 8.210 nan 0.000 0.409 164 A N 1.521 124.339 122.820 -0.003 0.000 1.858 164 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 164 A C 2.152 179.736 177.584 -0.000 0.000 1.190 164 A CA 2.038 54.101 52.037 0.042 0.000 0.617 164 A CB -0.766 18.298 19.000 0.107 0.000 0.827 164 A HN 0.447 nan 8.150 nan 0.000 0.443 165 N N 0.398 119.102 118.700 0.006 0.000 2.120 165 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 165 N C 1.950 177.435 175.510 -0.042 0.000 1.024 165 N CA 1.572 54.622 53.050 0.000 0.000 0.852 165 N CB -0.593 37.898 38.487 0.007 0.000 1.003 165 N HN 0.478 nan 8.380 nan 0.000 0.424 166 A N 1.244 124.029 122.820 -0.058 0.000 1.902 166 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 166 A C 2.234 179.741 177.584 -0.129 0.000 1.181 166 A CA 0.962 52.955 52.037 -0.073 0.000 0.623 166 A CB -0.669 18.293 19.000 -0.063 0.000 0.818 166 A HN 0.162 nan 8.150 nan 0.000 0.443 167 L N 0.055 121.143 121.223 -0.225 0.000 2.046 167 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 167 L C 2.358 178.951 176.870 -0.462 0.000 1.077 167 L CA 2.443 57.028 54.840 -0.425 0.000 0.747 167 L CB -0.636 40.986 42.059 -0.730 0.000 0.896 167 L HN 0.538 nan 8.230 nan 0.000 0.432 168 K N -0.981 119.226 120.400 -0.322 0.000 2.057 168 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 168 K C 1.951 178.557 176.600 0.010 0.000 1.049 168 K CA 1.320 57.583 56.287 -0.041 0.000 0.931 168 K CB -0.029 32.546 32.500 0.125 0.000 0.714 168 K HN 0.262 nan 8.250 nan 0.000 0.440 169 E N 0.436 120.621 120.200 -0.024 0.000 2.072 169 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 169 E C 1.902 178.494 176.600 -0.013 0.000 0.985 169 E CA 1.630 58.023 56.400 -0.010 0.000 0.801 169 E CB 0.036 29.724 29.700 -0.020 0.000 0.750 169 E HN 0.462 nan 8.360 nan 0.000 0.452 170 S N -0.682 114.997 115.700 -0.034 0.000 2.556 170 S HA -0.015 4.454 4.470 -0.000 0.000 0.216 170 S C 0.611 175.197 174.600 -0.024 0.000 0.970 170 S CA -0.551 57.627 58.200 -0.037 0.000 0.912 170 S CB -0.376 62.791 63.200 -0.055 0.000 0.790 170 S HN 0.171 nan 8.310 nan 0.000 0.504 171 Y N 2.990 123.218 120.300 -0.121 0.000 2.610 171 Y HA 0.428 4.978 4.550 -0.000 0.000 0.332 171 Y C 0.046 175.918 175.900 -0.047 0.000 1.201 171 Y CA -0.401 57.646 58.100 -0.087 0.000 1.465 171 Y CB 0.175 38.601 38.460 -0.056 0.000 1.283 171 Y HN 0.336 nan 8.280 nan 0.000 0.563 172 A N 5.780 128.094 122.820 -0.844 0.000 2.356 172 A HA 0.311 4.631 4.320 -0.000 0.000 0.310 172 A C 0.782 177.820 177.584 -0.910 0.000 1.075 172 A CA -0.367 51.289 52.037 -0.634 0.000 0.746 172 A CB 1.021 19.834 19.000 -0.311 0.000 1.221 172 A HN 0.956 nan 8.150 nan 0.000 0.443 173 E N 1.884 121.771 120.200 -0.521 0.000 2.077 173 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 173 E C 0.338 176.878 176.600 -0.100 0.000 0.989 173 E CA 1.846 58.120 56.400 -0.211 0.000 0.800 173 E CB 0.028 29.732 29.700 0.008 0.000 0.746 173 E HN 0.680 nan 8.360 nan 0.000 0.452 174 N N 0.014 118.654 118.700 -0.100 0.000 2.273 174 N HA 0.230 4.970 4.740 -0.000 0.000 0.231 174 N C -1.139 174.360 175.510 -0.019 0.000 1.134 174 N CA 0.390 53.416 53.050 -0.040 0.000 0.856 174 N CB 1.036 39.505 38.487 -0.030 0.000 1.068 174 N HN 0.207 nan 8.380 nan 0.000 0.510 175 A N 0.685 123.472 122.820 -0.055 0.000 2.565 175 A HA 0.222 4.542 4.320 -0.000 0.000 0.237 175 A C 1.011 178.650 177.584 0.092 0.000 1.053 175 A CA -0.071 51.951 52.037 -0.025 0.000 0.755 175 A CB -0.078 18.870 19.000 -0.085 0.000 0.980 175 A HN 0.376 nan 8.150 nan 0.000 0.506 176 S N 2.194 117.927 115.700 0.055 0.000 2.589 176 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 176 S C 1.116 175.730 174.600 0.023 0.000 1.342 176 S CA 0.106 58.360 58.200 0.090 0.000 1.005 176 S CB 0.436 63.654 63.200 0.031 0.000 0.909 176 S HN 1.408 nan 8.310 nan 0.000 0.555 177 L N 2.052 123.273 121.223 -0.003 0.000 2.042 177 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 177 L C 2.407 179.149 176.870 -0.212 0.000 1.076 177 L CA 2.531 57.195 54.840 -0.294 0.000 0.749 177 L CB -1.648 40.303 42.059 -0.179 0.000 0.893 177 L HN 0.961 nan 8.230 nan 0.000 0.432 178 T N -0.685 113.808 114.554 -0.103 0.000 2.777 178 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 178 T C 1.486 176.139 174.700 -0.079 0.000 1.040 178 T CA 1.421 63.473 62.100 -0.080 0.000 1.141 178 T CB -0.428 68.412 68.868 -0.046 0.000 0.868 178 T HN 0.387 nan 8.240 nan 0.000 0.444 179 D N 1.537 121.895 120.400 -0.070 0.000 2.117 179 D HA 0.033 4.673 4.640 -0.000 0.000 0.198 179 D C 2.397 178.648 176.300 -0.082 0.000 0.982 179 D CA 1.212 55.173 54.000 -0.066 0.000 0.828 179 D CB -0.551 40.217 40.800 -0.055 0.000 0.967 179 D HN 0.411 nan 8.370 nan 0.000 0.464 180 A N 0.823 123.578 122.820 -0.108 0.000 1.902 180 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 180 A C 2.130 179.645 177.584 -0.116 0.000 1.181 180 A CA 1.000 52.968 52.037 -0.115 0.000 0.623 180 A CB -0.704 18.196 19.000 -0.166 0.000 0.818 180 A HN 0.241 nan 8.150 nan 0.000 0.443 181 L N 0.136 121.275 121.223 -0.141 0.000 2.046 181 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 181 L C 2.402 179.228 176.870 -0.073 0.000 1.077 181 L CA 1.962 56.737 54.840 -0.109 0.000 0.747 181 L CB -0.649 41.344 42.059 -0.110 0.000 0.896 181 L HN 0.367 nan 8.230 nan 0.000 0.432 182 R N -0.605 119.854 120.500 -0.068 0.000 2.081 182 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 182 R C 2.159 178.428 176.300 -0.051 0.000 1.131 182 R CA 1.546 57.615 56.100 -0.052 0.000 0.960 182 R CB -0.515 29.757 30.300 -0.048 0.000 0.856 182 R HN 0.343 nan 8.270 nan 0.000 0.436 183 I N 1.037 121.573 120.570 -0.058 0.000 2.226 183 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 183 I C 2.558 178.639 176.117 -0.060 0.000 1.100 183 I CA 1.337 62.602 61.300 -0.059 0.000 1.374 183 I CB -1.447 36.516 38.000 -0.061 0.000 1.057 183 I HN 0.148 nan 8.210 nan 0.000 0.413 184 A N 0.722 123.508 122.820 -0.057 0.000 1.902 184 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 184 A C 2.542 180.101 177.584 -0.041 0.000 1.181 184 A CA 1.756 53.762 52.037 -0.052 0.000 0.623 184 A CB -0.936 18.038 19.000 -0.043 0.000 0.818 184 A HN 0.248 nan 8.150 nan 0.000 0.443 185 V N -0.122 119.770 119.914 -0.037 0.000 2.343 185 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 185 V C 3.033 179.109 176.094 -0.029 0.000 1.051 185 V CA 1.871 64.155 62.300 -0.027 0.000 1.036 185 V CB -1.259 30.549 31.823 -0.025 0.000 0.654 185 V HN 0.614 nan 8.190 nan 0.000 0.451 186 A N 0.092 122.891 122.820 -0.036 0.000 1.902 186 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 186 A C 2.433 179.994 177.584 -0.039 0.000 1.181 186 A CA 2.060 54.075 52.037 -0.035 0.000 0.623 186 A CB -0.760 18.216 19.000 -0.039 0.000 0.818 186 A HN 0.565 nan 8.150 nan 0.000 0.443 187 A N -0.337 122.452 122.820 -0.052 0.000 1.902 187 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 187 A C 2.167 179.727 177.584 -0.041 0.000 1.181 187 A CA 1.426 53.426 52.037 -0.062 0.000 0.623 187 A CB -0.562 18.379 19.000 -0.097 0.000 0.818 187 A HN 0.469 nan 8.150 nan 0.000 0.443 188 L N -1.140 120.065 121.223 -0.030 0.000 2.083 188 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 188 L C 2.893 179.756 176.870 -0.011 0.000 1.083 188 L CA 1.373 56.204 54.840 -0.015 0.000 0.752 188 L CB -0.464 41.591 42.059 -0.007 0.000 0.899 188 L HN 0.404 nan 8.230 nan 0.000 0.433 189 R N -0.209 120.282 120.500 -0.015 0.000 2.096 189 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 189 R C 2.294 178.587 176.300 -0.011 0.000 1.127 189 R CA 1.245 57.338 56.100 -0.012 0.000 0.968 189 R CB -0.415 29.876 30.300 -0.014 0.000 0.861 189 R HN 0.332 nan 8.270 nan 0.000 0.440 190 A N 0.831 123.641 122.820 -0.016 0.000 2.131 190 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 190 A C 1.525 179.104 177.584 -0.008 0.000 1.158 190 A CA 1.397 53.426 52.037 -0.014 0.000 0.665 190 A CB -0.432 18.556 19.000 -0.021 0.000 0.795 190 A HN 0.384 nan 8.150 nan 0.000 0.460 191 G N -0.577 108.220 108.800 -0.006 0.000 3.506 191 G HA2 0.468 4.428 3.960 -0.000 0.000 0.268 191 G HA3 0.468 4.428 3.960 -0.000 0.000 0.268 191 G C -0.155 174.747 174.900 0.003 0.000 0.959 191 G CA 0.711 45.811 45.100 0.001 0.000 1.823 191 G HN 0.609 nan 8.290 nan 0.000 0.615 204 G N 0.264 109.063 108.800 -0.001 0.000 2.601 204 G HA2 0.512 4.472 3.960 -0.000 0.000 0.317 204 G HA3 0.512 4.472 3.960 -0.000 0.000 0.317 204 G C 1.151 176.052 174.900 0.002 0.000 1.246 204 G CA 0.072 45.171 45.100 -0.001 0.000 1.012 204 G HN 0.415 nan 8.290 nan 0.000 0.494 205 V N -2.510 117.404 119.914 0.001 0.000 2.546 205 V HA -0.037 4.082 4.120 -0.000 0.000 0.254 205 V C 2.249 178.348 176.094 0.008 0.000 1.076 205 V CA 2.495 64.797 62.300 0.004 0.000 1.087 205 V CB -0.754 31.070 31.823 0.002 0.000 0.674 205 V HN 0.887 nan 8.190 nan 0.000 0.470 206 A N 0.332 123.156 122.820 0.006 0.000 2.307 206 A HA 0.407 4.727 4.320 -0.000 0.000 0.218 206 A C 1.904 179.493 177.584 0.009 0.000 1.228 206 A CA 0.757 52.799 52.037 0.008 0.000 0.857 206 A CB -0.301 18.702 19.000 0.005 0.000 0.897 206 A HN 1.065 nan 8.150 nan 0.000 0.495 207 S N -1.970 113.736 115.700 0.010 0.000 2.847 207 S HA 0.501 4.971 4.470 -0.000 0.000 0.254 207 S C -0.365 174.246 174.600 0.018 0.000 1.039 207 S CA -0.274 57.933 58.200 0.012 0.000 1.113 207 S CB -0.078 63.127 63.200 0.009 0.000 1.092 207 S HN 0.091 nan 8.310 nan 0.000 0.620 208 L N 1.941 123.175 121.223 0.019 0.000 2.333 208 L HA 0.650 4.989 4.340 -0.000 0.000 0.269 208 L C -0.514 176.376 176.870 0.033 0.000 1.010 208 L CA -0.527 54.327 54.840 0.024 0.000 0.818 208 L CB 1.851 43.919 42.059 0.015 0.000 1.306 208 L HN 0.342 nan 8.230 nan 0.000 0.430 209 E N 1.851 122.078 120.200 0.046 0.000 2.220 209 E HA 0.604 4.954 4.350 -0.000 0.000 0.256 209 E C -1.899 174.741 176.600 0.067 0.000 0.881 209 E CA -0.364 56.072 56.400 0.061 0.000 0.766 209 E CB 1.676 31.424 29.700 0.079 0.000 1.187 209 E HN 0.371 nan 8.360 nan 0.000 0.419 210 V N 2.418 122.363 119.914 0.052 0.000 2.735 210 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 210 V C -0.549 175.556 176.094 0.020 0.000 1.061 210 V CA -0.451 61.877 62.300 0.046 0.000 0.913 210 V CB 1.644 33.474 31.823 0.011 0.000 1.005 210 V HN 0.806 nan 8.190 nan 0.000 0.428 211 A N 3.333 126.174 122.820 0.035 0.000 2.608 211 A HA 0.935 5.255 4.320 -0.000 0.000 0.292 211 A C -1.193 176.396 177.584 0.008 0.000 1.066 211 A CA -0.322 51.653 52.037 -0.104 0.000 0.676 211 A CB 2.012 20.837 19.000 -0.292 0.000 1.277 211 A HN 1.662 nan 8.150 nan 0.000 0.413 212 V N -1.425 118.418 119.914 -0.118 0.000 3.040 212 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 212 V C -0.690 175.455 176.094 0.086 0.000 1.115 212 V CA -0.882 61.450 62.300 0.053 0.000 0.998 212 V CB 1.867 33.738 31.823 0.080 0.000 1.042 212 V HN 0.817 nan 8.190 nan 0.000 0.433 213 L N 2.543 123.907 121.223 0.234 0.000 2.321 213 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 213 L C -0.503 176.472 176.870 0.175 0.000 1.050 213 L CA -0.150 54.850 54.840 0.267 0.000 0.893 213 L CB 0.818 43.065 42.059 0.314 0.000 1.272 213 L HN 0.816 nan 8.230 nan 0.000 0.435 214 D N 2.352 122.840 120.400 0.146 0.000 2.325 214 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 214 D C 0.913 177.270 176.300 0.096 0.000 1.196 214 D CA -0.058 54.012 54.000 0.117 0.000 0.866 214 D CB 2.008 42.877 40.800 0.116 0.000 1.101 214 D HN 0.529 nan 8.370 nan 0.000 0.476 215 A N 4.460 127.302 122.820 0.038 0.000 2.019 215 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 215 A C 1.959 179.590 177.584 0.078 0.000 1.164 215 A CA 1.215 53.271 52.037 0.032 0.000 0.644 215 A CB -0.492 18.481 19.000 -0.044 0.000 0.805 215 A HN 0.654 nan 8.150 nan 0.000 0.449 216 N N 0.019 118.765 118.700 0.078 0.000 2.166 216 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 216 N C 0.625 176.334 175.510 0.332 0.000 1.019 216 N CA 0.571 53.703 53.050 0.138 0.000 0.856 216 N CB -0.241 38.307 38.487 0.101 0.000 0.993 216 N HN 0.242 nan 8.380 nan 0.000 0.426 217 R N 0.984 121.626 120.500 0.237 0.000 2.570 217 R HA 0.017 4.357 4.340 -0.000 0.000 0.277 217 R C -1.462 174.976 176.300 0.230 0.000 1.039 217 R CA -1.061 55.150 56.100 0.186 0.000 1.065 217 R CB -0.247 30.125 30.300 0.121 0.000 0.964 217 R HN 0.311 nan 8.270 nan 0.000 0.428 218 P HA -0.131 nan 4.420 nan 0.000 0.216 218 P C 0.827 178.096 177.300 -0.052 0.000 1.153 218 P CA 1.450 64.291 63.100 -0.433 0.000 0.848 218 P CB 0.463 31.801 31.700 -0.604 0.000 0.787 219 R N -1.202 119.291 120.500 -0.012 0.000 2.502 219 R HA 0.219 4.559 4.340 -0.000 0.000 0.174 219 R C 0.726 177.060 176.300 0.058 0.000 1.201 219 R CA -0.109 56.014 56.100 0.037 0.000 1.151 219 R CB 0.600 30.897 30.300 -0.006 0.000 1.202 219 R HN -0.122 nan 8.270 nan 0.000 0.509 220 R N 1.129 121.656 120.500 0.044 0.000 2.296 220 R HA 0.281 4.621 4.340 -0.000 0.000 0.327 220 R C 0.442 176.815 176.300 0.122 0.000 1.137 220 R CA 0.105 56.248 56.100 0.071 0.000 1.020 220 R CB 1.525 31.859 30.300 0.057 0.000 1.110 220 R HN 0.361 nan 8.270 nan 0.000 0.499 221 A N 4.279 127.192 122.820 0.154 0.000 1.930 221 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 221 A C 0.668 178.388 177.584 0.227 0.000 1.175 221 A CA 0.575 52.719 52.037 0.178 0.000 0.627 221 A CB -0.162 18.943 19.000 0.175 0.000 0.815 221 A HN 0.634 nan 8.150 nan 0.000 0.443 222 F N 1.537 121.554 119.950 0.111 0.000 2.578 222 F HA 0.315 4.842 4.527 -0.000 0.000 0.381 222 F C 0.571 176.435 175.800 0.106 0.000 1.069 222 F CA 0.413 58.489 58.000 0.127 0.000 1.231 222 F CB 0.318 39.386 39.000 0.113 0.000 1.086 222 F HN 0.144 nan 8.300 nan 0.000 0.564 223 R N 5.738 125.985 120.500 -0.423 0.000 2.564 223 R HA 0.407 4.747 4.340 -0.000 0.000 0.284 223 R C -1.016 175.014 176.300 -0.450 0.000 1.031 223 R CA -1.030 54.898 56.100 -0.287 0.000 0.904 223 R CB 1.983 32.227 30.300 -0.094 0.000 1.199 223 R HN 0.587 nan 8.270 nan 0.000 0.443 224 R N 2.636 122.976 120.500 -0.265 0.000 2.254 224 R HA 0.381 4.721 4.340 -0.000 0.000 0.318 224 R C -0.200 176.055 176.300 -0.074 0.000 1.031 224 R CA -0.385 55.618 56.100 -0.162 0.000 0.905 224 R CB 0.933 31.223 30.300 -0.016 0.000 1.050 224 R HN 0.456 nan 8.270 nan 0.000 0.456 225 I N 2.320 122.854 120.570 -0.060 0.000 2.297 225 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 225 I C 0.507 176.617 176.117 -0.012 0.000 1.033 225 I CA -0.123 61.157 61.300 -0.033 0.000 1.253 225 I CB 1.571 39.547 38.000 -0.039 0.000 1.396 225 I HN 0.520 nan 8.210 nan 0.000 0.476 226 T N 3.532 118.084 114.554 -0.003 0.000 2.906 226 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 226 T C 0.627 175.330 174.700 0.005 0.000 1.075 226 T CA 0.405 62.509 62.100 0.006 0.000 1.005 226 T CB 1.607 70.484 68.868 0.016 0.000 1.136 226 T HN 0.943 nan 8.240 nan 0.000 0.498 227 G N 2.808 111.613 108.800 0.007 0.000 2.672 227 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.324 227 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.324 227 G C 1.352 176.253 174.900 0.002 0.000 1.286 227 G CA 1.385 46.489 45.100 0.006 0.000 1.004 227 G HN 1.577 nan 8.290 nan 0.000 0.548 228 S N 0.507 116.208 115.700 0.003 0.000 2.380 228 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 228 S C 2.826 177.425 174.600 -0.002 0.000 1.050 228 S CA 3.331 61.532 58.200 0.001 0.000 1.100 228 S CB -1.067 62.134 63.200 0.002 0.000 0.984 228 S HN 1.838 nan 8.310 nan 0.000 0.434 229 A N 1.294 124.114 122.820 -0.001 0.000 1.940 229 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 229 A C 2.188 179.766 177.584 -0.010 0.000 1.176 229 A CA 1.672 53.707 52.037 -0.005 0.000 0.631 229 A CB -0.719 18.279 19.000 -0.004 0.000 0.814 229 A HN 0.403 nan 8.150 nan 0.000 0.446 230 L N -0.410 120.807 121.223 -0.009 0.000 2.005 230 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 230 L C 2.499 179.361 176.870 -0.013 0.000 1.072 230 L CA 2.780 57.612 54.840 -0.014 0.000 0.744 230 L CB -0.991 41.062 42.059 -0.009 0.000 0.895 230 L HN 0.496 nan 8.230 nan 0.000 0.433 231 Q N 0.122 119.916 119.800 -0.009 0.000 2.096 231 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 231 Q C 2.101 178.095 176.000 -0.011 0.000 0.993 231 Q CA 2.709 58.507 55.803 -0.008 0.000 0.862 231 Q CB -0.662 28.074 28.738 -0.005 0.000 0.915 231 Q HN 0.611 nan 8.270 nan 0.000 0.416 232 A N -0.113 122.701 122.820 -0.010 0.000 1.933 232 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 232 A C 2.164 179.739 177.584 -0.016 0.000 1.175 232 A CA 1.464 53.495 52.037 -0.011 0.000 0.628 232 A CB -0.740 18.255 19.000 -0.008 0.000 0.814 232 A HN 0.471 nan 8.150 nan 0.000 0.444 233 L N -1.081 120.130 121.223 -0.020 0.000 2.083 233 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 233 L C 2.388 179.240 176.870 -0.031 0.000 1.083 233 L CA 0.594 55.416 54.840 -0.029 0.000 0.752 233 L CB -0.433 41.603 42.059 -0.038 0.000 0.899 233 L HN 0.281 nan 8.230 nan 0.000 0.433 234 L N -1.449 119.759 121.223 -0.025 0.000 2.046 234 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 234 L C 0.688 177.545 176.870 -0.022 0.000 1.077 234 L CA 1.260 56.086 54.840 -0.024 0.000 0.747 234 L CB -0.295 41.753 42.059 -0.018 0.000 0.896 234 L HN -0.018 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.903 119.914 -0.018 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 235 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556