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 3h35_1_A DATA FIRST_RESID 31 DATA SEQUENCE VSIEQSVPQA QTXLVERHLA SLTGDEARLL AALSDGSAFA LLTLYSGSRF DATA SEQUENCE SRGEVLYRYS NAGRAAGIQC NDFIALYLNH LFAQGLVIAS DFTESLRTDY DATA SEQUENCE ELCEGDSDFR KAQAELQIHL PKLSIRRETL RISPLGRQLW TLXT 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.092 176.094 -0.003 0.000 1.182 31 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 31 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 32 S N 3.997 119.695 115.700 -0.003 0.000 2.381 32 S HA 0.538 5.009 4.470 0.002 0.000 0.193 32 S C -0.122 174.475 174.600 -0.004 0.000 1.287 32 S CA -0.126 58.072 58.200 -0.004 0.000 1.199 32 S CB 0.481 63.678 63.200 -0.004 0.000 1.214 32 S HN 1.031 nan 8.310 nan 0.000 0.444 33 I N 0.680 121.248 120.570 -0.005 0.000 4.102 33 I HA 0.494 4.665 4.170 0.002 0.000 0.325 33 I C 1.344 177.458 176.117 -0.006 0.000 1.471 33 I CA -0.328 60.968 61.300 -0.005 0.000 1.133 33 I CB 0.227 38.224 38.000 -0.005 0.000 1.184 33 I HN 0.509 nan 8.210 nan 0.000 0.451 34 E N 1.496 121.693 120.200 -0.006 0.000 2.058 34 E HA -0.133 4.218 4.350 0.002 0.000 0.194 34 E C 0.824 177.420 176.600 -0.007 0.000 0.997 34 E CA 1.092 57.488 56.400 -0.006 0.000 0.801 34 E CB 0.249 29.946 29.700 -0.006 0.000 0.746 34 E HN 0.500 nan 8.360 nan 0.000 0.450 35 Q N 0.979 120.775 119.800 -0.007 0.000 2.267 35 Q HA 0.203 4.544 4.340 0.002 0.000 0.255 35 Q C -1.077 174.918 176.000 -0.008 0.000 0.923 35 Q CA -0.096 55.703 55.803 -0.008 0.000 0.925 35 Q CB 1.978 30.711 28.738 -0.008 0.000 1.195 35 Q HN 0.048 nan 8.270 nan 0.000 0.417 36 S N 1.394 117.089 115.700 -0.009 0.000 2.499 36 S HA 0.306 4.778 4.470 0.002 0.000 0.279 36 S C -0.082 174.512 174.600 -0.010 0.000 1.219 36 S CA -0.672 57.522 58.200 -0.010 0.000 1.062 36 S CB 1.103 64.297 63.200 -0.010 0.000 0.978 36 S HN 0.356 nan 8.310 nan 0.000 0.489 37 V N 5.928 125.837 119.914 -0.009 0.000 2.572 37 V HA 0.191 4.312 4.120 0.002 0.000 0.291 37 V C -1.595 174.492 176.094 -0.011 0.000 1.039 37 V CA -1.353 60.941 62.300 -0.010 0.000 1.055 37 V CB -0.334 31.484 31.823 -0.008 0.000 0.969 37 V HN 0.703 nan 8.190 nan 0.000 0.482 38 P HA 0.246 nan 4.420 nan 0.000 0.275 38 P C -0.451 176.841 177.300 -0.012 0.000 1.228 38 P CA -0.564 62.528 63.100 -0.014 0.000 0.786 38 P CB 0.534 32.223 31.700 -0.018 0.000 0.927 39 Q N 0.691 120.484 119.800 -0.012 0.000 2.414 39 Q HA 0.120 4.461 4.340 0.002 0.000 0.288 39 Q C 1.615 177.610 176.000 -0.007 0.000 1.086 39 Q CA 0.166 55.964 55.803 -0.009 0.000 0.943 39 Q CB 0.165 28.897 28.738 -0.009 0.000 1.282 39 Q HN 0.552 nan 8.270 nan 0.000 0.438 40 A N 1.896 124.714 122.820 -0.003 0.000 1.903 40 A HA -0.346 3.975 4.320 0.002 0.000 0.219 40 A C 2.035 179.622 177.584 0.005 0.000 1.191 40 A CA 2.251 54.289 52.037 0.002 0.000 0.638 40 A CB -0.654 18.350 19.000 0.007 0.000 0.823 40 A HN 0.932 nan 8.150 nan 0.000 0.451 41 Q N -0.550 119.251 119.800 0.002 0.000 2.077 41 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 41 Q C 0.779 176.776 176.000 -0.005 0.000 0.989 41 Q CA 1.715 57.519 55.803 0.002 0.000 0.853 41 Q CB -0.382 28.353 28.738 -0.005 0.000 0.907 41 Q HN 0.614 nan 8.270 nan 0.000 0.418 45 V N -2.123 117.806 119.914 0.025 0.000 2.453 45 V HA -0.037 4.084 4.120 0.002 0.000 0.247 45 V C 2.143 178.229 176.094 -0.014 0.000 1.048 45 V CA 1.589 63.897 62.300 0.012 0.000 1.049 45 V CB -0.415 31.390 31.823 -0.031 0.000 0.672 45 V HN 0.347 nan 8.190 nan 0.000 0.457 46 E N 1.014 121.192 120.200 -0.037 0.000 2.058 46 E HA -0.231 4.120 4.350 0.002 0.000 0.194 46 E C 2.368 178.927 176.600 -0.068 0.000 0.997 46 E CA 2.113 58.484 56.400 -0.048 0.000 0.801 46 E CB -0.386 29.283 29.700 -0.051 0.000 0.746 46 E HN 0.713 nan 8.360 nan 0.000 0.450 47 R N -0.396 120.024 120.500 -0.135 0.000 2.092 47 R HA -0.113 4.229 4.340 0.002 0.000 0.231 47 R C 2.003 178.130 176.300 -0.288 0.000 1.119 47 R CA 1.231 57.176 56.100 -0.257 0.000 0.970 47 R CB 0.058 30.108 30.300 -0.418 0.000 0.864 47 R HN 0.252 nan 8.270 nan 0.000 0.440 48 H N -1.156 117.928 119.070 0.023 0.000 2.604 48 H HA 0.130 4.687 4.556 0.002 0.000 0.273 48 H C 1.679 177.039 175.328 0.052 0.000 0.971 48 H CA 0.656 56.725 56.048 0.035 0.000 1.249 48 H CB 0.636 30.410 29.762 0.020 0.000 1.449 48 H HN 0.206 nan 8.280 nan 0.000 0.512 49 L N -0.633 120.667 121.223 0.128 0.000 2.515 49 L HA 0.279 4.620 4.340 0.002 0.000 0.202 49 L C 2.533 179.428 176.870 0.042 0.000 1.056 49 L CA 0.734 55.630 54.840 0.093 0.000 0.847 49 L CB -0.155 41.931 42.059 0.046 0.000 1.131 49 L HN 0.046 nan 8.230 nan 0.000 0.484 50 A N 0.484 123.308 122.820 0.006 0.000 2.015 50 A HA -0.156 4.165 4.320 0.002 0.000 0.219 50 A C 2.367 179.949 177.584 -0.003 0.000 1.163 50 A CA 1.720 53.749 52.037 -0.013 0.000 0.646 50 A CB -0.501 18.481 19.000 -0.030 0.000 0.806 50 A HN 0.487 nan 8.150 nan 0.000 0.448 51 S N -0.497 115.211 115.700 0.012 0.000 2.522 51 S HA 0.186 4.657 4.470 0.002 0.000 0.227 51 S C 0.664 175.278 174.600 0.023 0.000 0.986 51 S CA -0.249 57.961 58.200 0.016 0.000 0.929 51 S CB -0.710 62.508 63.200 0.029 0.000 0.769 51 S HN 0.396 nan 8.310 nan 0.000 0.529 52 L N 3.104 124.355 121.223 0.046 0.000 2.483 52 L HA 0.170 4.511 4.340 0.002 0.000 0.276 52 L C 1.268 178.107 176.870 -0.051 0.000 1.213 52 L CA -0.215 54.635 54.840 0.017 0.000 0.843 52 L CB 0.144 42.234 42.059 0.053 0.000 1.107 52 L HN 0.326 nan 8.230 nan 0.000 0.487 53 T N -0.607 113.879 114.554 -0.113 0.000 2.813 53 T HA 0.131 4.482 4.350 0.002 0.000 0.297 53 T C 1.392 176.019 174.700 -0.121 0.000 1.036 53 T CA -0.250 61.785 62.100 -0.108 0.000 1.044 53 T CB 1.334 70.133 68.868 -0.115 0.000 0.993 53 T HN 0.722 nan 8.240 nan 0.000 0.535 54 G N 0.832 109.582 108.800 -0.083 0.000 2.469 54 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 54 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 54 G C 1.173 175.995 174.900 -0.130 0.000 1.150 54 G CA 0.892 45.950 45.100 -0.071 0.000 0.763 54 G HN 0.799 nan 8.290 nan 0.000 0.561 55 D N 0.545 120.813 120.400 -0.221 0.000 2.097 55 D HA -0.050 4.592 4.640 0.002 0.000 0.195 55 D C 2.498 178.516 176.300 -0.470 0.000 0.989 55 D CA 1.013 54.801 54.000 -0.354 0.000 0.827 55 D CB -0.307 40.202 40.800 -0.485 0.000 0.966 55 D HN 0.472 nan 8.370 nan 0.000 0.456 56 E N 0.469 120.323 120.200 -0.576 0.000 2.085 56 E HA -0.143 4.209 4.350 0.002 0.000 0.194 56 E C 2.054 178.571 176.600 -0.138 0.000 0.994 56 E CA 1.105 57.297 56.400 -0.347 0.000 0.801 56 E CB -0.052 29.518 29.700 -0.216 0.000 0.743 56 E HN 0.209 nan 8.360 nan 0.000 0.453 57 A N 1.234 124.004 122.820 -0.083 0.000 1.898 57 A HA -0.158 4.163 4.320 0.002 0.000 0.216 57 A C 2.032 179.637 177.584 0.035 0.000 1.181 57 A CA 1.134 53.191 52.037 0.033 0.000 0.620 57 A CB -0.289 18.737 19.000 0.043 0.000 0.819 57 A HN 0.063 nan 8.150 nan 0.000 0.442 58 R N -0.609 119.868 120.500 -0.039 0.000 2.096 58 R HA -0.021 4.320 4.340 0.002 0.000 0.235 58 R C 2.030 178.273 176.300 -0.095 0.000 1.127 58 R CA 1.306 57.380 56.100 -0.044 0.000 0.968 58 R CB -0.506 29.757 30.300 -0.061 0.000 0.861 58 R HN 0.498 nan 8.270 nan 0.000 0.440 59 L N 0.289 121.430 121.223 -0.137 0.000 2.017 59 L HA -0.213 4.128 4.340 0.002 0.000 0.208 59 L C 2.378 179.146 176.870 -0.170 0.000 1.073 59 L CA 0.832 55.568 54.840 -0.174 0.000 0.745 59 L CB -0.414 41.549 42.059 -0.159 0.000 0.894 59 L HN 0.169 nan 8.230 nan 0.000 0.432 60 L N 0.010 121.150 121.223 -0.138 0.000 2.046 60 L HA -0.156 4.185 4.340 0.002 0.000 0.208 60 L C 2.658 179.262 176.870 -0.443 0.000 1.077 60 L CA 1.975 56.689 54.840 -0.210 0.000 0.747 60 L CB -0.793 41.227 42.059 -0.065 0.000 0.896 60 L HN 0.175 nan 8.230 nan 0.000 0.432 61 A N -0.567 122.063 122.820 -0.318 0.000 1.892 61 A HA -0.208 4.113 4.320 0.002 0.000 0.218 61 A C 2.437 179.859 177.584 -0.270 0.000 1.188 61 A CA 2.070 53.899 52.037 -0.348 0.000 0.631 61 A CB -1.200 17.838 19.000 0.063 0.000 0.822 61 A HN 0.547 nan 8.150 nan 0.000 0.447 62 A N -0.737 121.989 122.820 -0.156 0.000 1.972 62 A HA 0.053 4.374 4.320 0.002 0.000 0.219 62 A C 2.034 179.628 177.584 0.017 0.000 1.169 62 A CA 1.399 53.408 52.037 -0.048 0.000 0.635 62 A CB -0.476 18.468 19.000 -0.093 0.000 0.810 62 A HN 0.479 nan 8.150 nan 0.000 0.446 63 L N 0.385 121.551 121.223 -0.095 0.000 2.492 63 L HA -0.060 4.281 4.340 0.002 0.000 0.223 63 L C 2.639 179.370 176.870 -0.232 0.000 1.132 63 L CA 0.915 55.707 54.840 -0.081 0.000 0.850 63 L CB -0.170 41.826 42.059 -0.104 0.000 0.966 63 L HN 0.544 nan 8.230 nan 0.000 0.454 64 S N -0.539 114.902 115.700 -0.431 0.000 2.447 64 S HA -0.154 4.317 4.470 0.002 0.000 0.233 64 S C 1.385 175.791 174.600 -0.324 0.000 1.006 64 S CA 0.999 58.833 58.200 -0.610 0.000 0.957 64 S CB -0.387 62.016 63.200 -1.329 0.000 0.773 64 S HN 0.577 nan 8.310 nan 0.000 0.507 65 D N 0.215 120.495 120.400 -0.199 0.000 2.325 65 D HA 0.298 4.939 4.640 0.002 0.000 0.225 65 D C 1.332 177.572 176.300 -0.101 0.000 1.096 65 D CA 0.460 54.393 54.000 -0.112 0.000 0.844 65 D CB -0.482 40.275 40.800 -0.072 0.000 0.925 65 D HN 0.556 nan 8.370 nan 0.000 0.513 66 G N -0.334 108.396 108.800 -0.117 0.000 2.175 66 G HA2 -0.274 3.687 3.960 0.002 0.000 0.244 66 G HA3 -0.274 3.687 3.960 0.002 0.000 0.244 66 G C 0.354 175.178 174.900 -0.127 0.000 0.982 66 G CA 0.094 45.131 45.100 -0.104 0.000 0.641 66 G HN 0.396 nan 8.290 nan 0.000 0.527 67 S N 0.700 116.313 115.700 -0.145 0.000 2.552 67 S HA 0.515 4.986 4.470 0.002 0.000 0.289 67 S C 0.618 175.017 174.600 -0.335 0.000 1.304 67 S CA 0.533 58.573 58.200 -0.266 0.000 1.063 67 S CB 1.414 64.451 63.200 -0.273 0.000 0.848 67 S HN 1.632 nan 8.310 nan 0.000 0.499 68 A N 2.818 125.346 122.820 -0.488 0.000 2.330 68 A HA 0.811 5.132 4.320 0.002 0.000 0.327 68 A C -0.819 176.377 177.584 -0.648 0.000 1.155 68 A CA -0.600 51.217 52.037 -0.366 0.000 0.803 68 A CB 0.393 19.263 19.000 -0.216 0.000 1.208 68 A HN 0.619 nan 8.150 nan 0.000 0.477 69 F N 0.720 120.620 119.950 -0.084 0.000 2.598 69 F HA 0.659 5.188 4.527 0.004 0.000 0.327 69 F C 0.839 176.565 175.800 -0.123 0.000 1.057 69 F CA -0.450 57.483 58.000 -0.111 0.000 0.957 69 F CB 1.931 40.874 39.000 -0.095 0.000 1.278 69 F HN 0.711 nan 8.300 nan 0.000 0.484 70 A N 1.840 124.641 122.820 -0.032 0.000 2.477 70 A HA 0.492 4.813 4.320 0.002 0.000 0.246 70 A C -1.130 176.495 177.584 0.067 0.000 1.078 70 A CA -0.001 51.901 52.037 -0.226 0.000 0.770 70 A CB 0.115 18.734 19.000 -0.635 0.000 1.011 70 A HN 0.631 nan 8.150 nan 0.000 0.494 71 L N 2.989 124.367 121.223 0.257 0.000 2.409 71 L HA 0.578 4.920 4.340 0.002 0.000 0.272 71 L C -0.990 176.064 176.870 0.306 0.000 0.980 71 L CA -0.156 54.833 54.840 0.249 0.000 0.826 71 L CB 1.636 43.839 42.059 0.241 0.000 1.268 71 L HN 0.633 nan 8.230 nan 0.000 0.407 72 L N 4.392 125.748 121.223 0.222 0.000 2.282 72 L HA 0.614 4.956 4.340 0.002 0.000 0.288 72 L C -0.326 176.667 176.870 0.204 0.000 1.033 72 L CA -0.408 54.541 54.840 0.181 0.000 0.807 72 L CB 1.748 43.789 42.059 -0.030 0.000 1.209 72 L HN 0.573 nan 8.230 nan 0.000 0.423 73 T N 4.291 118.954 114.554 0.182 0.000 2.792 73 T HA 0.519 4.870 4.350 0.002 0.000 0.280 73 T C -0.165 174.605 174.700 0.117 0.000 0.990 73 T CA -0.469 61.671 62.100 0.068 0.000 0.960 73 T CB 1.401 70.227 68.868 -0.070 0.000 0.939 73 T HN 0.294 nan 8.240 nan 0.000 0.439 74 L N 3.906 125.180 121.223 0.086 0.000 2.264 74 L HA 0.474 4.816 4.340 0.002 0.000 0.289 74 L C -0.859 175.960 176.870 -0.084 0.000 1.044 74 L CA -0.796 54.101 54.840 0.095 0.000 0.807 74 L CB 0.381 42.513 42.059 0.121 0.000 1.192 74 L HN 0.629 nan 8.230 nan 0.000 0.425 75 Y N 0.410 120.737 120.300 0.044 0.000 2.387 75 Y HA 0.095 4.647 4.550 0.002 0.000 0.336 75 Y C 1.483 177.391 175.900 0.013 0.000 1.067 75 Y CA -0.275 57.837 58.100 0.020 0.000 1.114 75 Y CB 2.104 40.565 38.460 0.002 0.000 1.208 75 Y HN 0.683 nan 8.280 nan 0.000 0.458 76 S N 0.274 116.079 115.700 0.174 0.000 2.419 76 S HA 0.034 4.506 4.470 0.002 0.000 0.233 76 S C 0.888 175.543 174.600 0.091 0.000 1.016 76 S CA 0.697 58.957 58.200 0.101 0.000 0.974 76 S CB -0.400 62.848 63.200 0.080 0.000 0.786 76 S HN 0.799 nan 8.310 nan 0.000 0.492 77 G N 0.953 109.818 108.800 0.107 0.000 2.667 77 G HA2 0.545 4.507 3.960 0.002 0.000 0.310 77 G HA3 0.545 4.507 3.960 0.002 0.000 0.310 77 G C -0.329 174.592 174.900 0.034 0.000 1.259 77 G CA -0.264 44.872 45.100 0.061 0.000 1.019 77 G HN 0.491 nan 8.290 nan 0.000 0.496 78 S N -1.441 114.264 115.700 0.009 0.000 2.634 78 S HA 0.136 4.608 4.470 0.002 0.000 0.261 78 S C 1.638 176.152 174.600 -0.144 0.000 1.271 78 S CA 0.187 58.365 58.200 -0.037 0.000 0.985 78 S CB 1.008 64.222 63.200 0.022 0.000 0.968 78 S HN 0.888 nan 8.310 nan 0.000 0.568 79 R N -0.498 119.822 120.500 -0.301 0.000 2.341 79 R HA 0.028 4.370 4.340 0.002 0.000 0.213 79 R C 0.353 176.270 176.300 -0.639 0.000 1.082 79 R CA 1.373 57.166 56.100 -0.512 0.000 1.017 79 R CB -0.693 29.209 30.300 -0.663 0.000 0.860 79 R HN 0.596 nan 8.270 nan 0.000 0.473 80 F N -0.022 119.892 119.950 -0.059 0.000 2.695 80 F HA 0.320 4.848 4.527 0.002 0.000 0.303 80 F C 0.386 176.158 175.800 -0.046 0.000 1.091 80 F CA -0.452 57.518 58.000 -0.050 0.000 1.300 80 F CB 0.951 39.929 39.000 -0.036 0.000 1.071 80 F HN 0.010 nan 8.300 nan 0.000 0.578 81 S N 0.106 115.829 115.700 0.039 0.000 2.769 81 S HA 0.219 4.691 4.470 0.002 0.000 0.150 81 S C 0.991 175.578 174.600 -0.022 0.000 1.034 81 S CA -0.584 57.627 58.200 0.018 0.000 1.096 81 S CB 0.009 63.240 63.200 0.051 0.000 1.567 81 S HN 0.035 nan 8.310 nan 0.000 0.435 82 R N 1.598 122.040 120.500 -0.098 0.000 2.127 82 R HA 0.038 4.379 4.340 0.002 0.000 0.238 82 R C 1.897 178.227 176.300 0.051 0.000 1.134 82 R CA 1.402 57.411 56.100 -0.151 0.000 0.975 82 R CB -1.178 28.817 30.300 -0.508 0.000 0.865 82 R HN 0.981 nan 8.270 nan 0.000 0.447 83 G N 1.152 109.989 108.800 0.062 0.000 2.583 83 G HA2 -0.356 3.605 3.960 0.002 0.000 0.292 83 G HA3 -0.356 3.605 3.960 0.002 0.000 0.292 83 G C -0.619 174.396 174.900 0.192 0.000 1.203 83 G CA 0.526 45.691 45.100 0.108 0.000 0.987 83 G HN 0.425 nan 8.290 nan 0.000 0.554 84 E N -0.621 119.679 120.200 0.168 0.000 2.248 84 E HA 0.559 4.910 4.350 0.002 0.000 0.272 84 E C -0.254 176.374 176.600 0.047 0.000 1.008 84 E CA -0.970 55.501 56.400 0.119 0.000 0.856 84 E CB 2.172 31.904 29.700 0.054 0.000 1.120 84 E HN 0.404 nan 8.360 nan 0.000 0.397 85 V N 3.193 123.036 119.914 -0.118 0.000 2.508 85 V HA -0.017 4.104 4.120 0.002 0.000 0.281 85 V C 0.821 176.806 176.094 -0.182 0.000 1.041 85 V CA 0.409 62.483 62.300 -0.376 0.000 1.016 85 V CB 0.354 31.937 31.823 -0.400 0.000 0.984 85 V HN 0.674 nan 8.190 nan 0.000 0.478 86 L N 4.753 125.891 121.223 -0.142 0.000 2.537 86 L HA 0.370 4.711 4.340 0.002 0.000 0.224 86 L C -0.070 176.852 176.870 0.087 0.000 1.065 86 L CA 0.361 55.195 54.840 -0.010 0.000 0.860 86 L CB 0.376 42.449 42.059 0.023 0.000 1.086 86 L HN 0.640 nan 8.230 nan 0.000 0.482 87 Y N -0.080 120.159 120.300 -0.101 0.000 2.521 87 Y HA 0.459 5.011 4.550 0.002 0.000 0.326 87 Y C -1.213 174.685 175.900 -0.004 0.000 1.176 87 Y CA -1.130 56.957 58.100 -0.023 0.000 1.079 87 Y CB 1.302 39.771 38.460 0.014 0.000 1.341 87 Y HN -0.158 nan 8.280 nan 0.000 0.456 88 R N 3.803 124.133 120.500 -0.283 0.000 2.673 88 R HA 0.508 4.849 4.340 0.002 0.000 0.281 88 R C -2.269 173.987 176.300 -0.074 0.000 0.991 88 R CA -1.111 54.926 56.100 -0.105 0.000 0.896 88 R CB 2.876 33.064 30.300 -0.187 0.000 1.201 88 R HN 0.685 nan 8.270 nan 0.000 0.457 89 Y N 0.210 120.522 120.300 0.019 0.000 2.524 89 Y HA 0.556 5.107 4.550 0.002 0.000 0.347 89 Y C -1.056 174.857 175.900 0.022 0.000 1.005 89 Y CA -0.284 57.849 58.100 0.055 0.000 1.025 89 Y CB 2.455 41.063 38.460 0.246 0.000 1.275 89 Y HN 0.606 nan 8.280 nan 0.000 0.460 90 S N 2.164 117.541 115.700 -0.540 0.000 2.570 90 S HA 0.271 4.742 4.470 0.002 0.000 0.270 90 S C -0.883 173.451 174.600 -0.443 0.000 1.149 90 S CA -0.620 57.414 58.200 -0.276 0.000 0.837 90 S CB 0.832 63.951 63.200 -0.136 0.000 1.124 90 S HN 0.834 nan 8.310 nan 0.000 0.465 91 N N 1.790 120.378 118.700 -0.186 0.000 2.270 91 N HA 0.191 4.932 4.740 0.002 0.000 0.198 91 N C 1.243 176.640 175.510 -0.188 0.000 1.117 91 N CA 0.538 53.500 53.050 -0.146 0.000 0.845 91 N CB -0.199 38.276 38.487 -0.020 0.000 0.980 91 N HN 0.538 nan 8.380 nan 0.000 0.486 92 A N 0.732 123.370 122.820 -0.303 0.000 2.024 92 A HA 0.026 4.348 4.320 0.002 0.000 0.220 92 A C 2.239 179.518 177.584 -0.508 0.000 1.164 92 A CA 1.503 53.127 52.037 -0.688 0.000 0.643 92 A CB -1.352 17.053 19.000 -0.991 0.000 0.806 92 A HN 0.411 nan 8.150 nan 0.000 0.451 93 G N -0.283 108.336 108.800 -0.301 0.000 2.475 93 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 93 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 93 G C 1.674 176.487 174.900 -0.145 0.000 1.125 93 G CA 0.887 45.877 45.100 -0.184 0.000 0.755 93 G HN 0.473 nan 8.290 nan 0.000 0.565 94 R N 0.905 121.325 120.500 -0.132 0.000 2.062 94 R HA 0.053 4.394 4.340 0.002 0.000 0.231 94 R C 2.924 179.182 176.300 -0.071 0.000 1.136 94 R CA 1.392 57.446 56.100 -0.076 0.000 0.948 94 R CB -1.377 28.896 30.300 -0.045 0.000 0.845 94 R HN 0.329 nan 8.270 nan 0.000 0.430 95 A N 1.249 124.018 122.820 -0.085 0.000 2.015 95 A HA 0.051 4.372 4.320 0.002 0.000 0.219 95 A C 2.237 179.778 177.584 -0.071 0.000 1.163 95 A CA 1.497 53.513 52.037 -0.035 0.000 0.646 95 A CB -0.390 18.653 19.000 0.072 0.000 0.806 95 A HN 0.351 nan 8.150 nan 0.000 0.448 96 A N -1.536 121.188 122.820 -0.159 0.000 2.167 96 A HA 0.379 4.700 4.320 0.002 0.000 0.214 96 A C 1.834 179.370 177.584 -0.081 0.000 1.151 96 A CA 1.257 53.210 52.037 -0.140 0.000 0.735 96 A CB -0.945 17.924 19.000 -0.217 0.000 0.802 96 A HN 1.872 nan 8.150 nan 0.000 0.467 97 G N 0.122 108.883 108.800 -0.065 0.000 2.176 97 G HA2 -0.250 3.711 3.960 0.002 0.000 0.252 97 G HA3 -0.250 3.711 3.960 0.002 0.000 0.252 97 G C 0.218 175.097 174.900 -0.035 0.000 1.024 97 G CA 0.178 45.254 45.100 -0.039 0.000 0.755 97 G HN 1.373 nan 8.290 nan 0.000 0.507 98 I N -2.485 118.061 120.570 -0.041 0.000 2.754 98 I HA 0.358 4.529 4.170 0.002 0.000 0.285 98 I C 1.445 177.567 176.117 0.009 0.000 1.166 98 I CA 0.192 61.485 61.300 -0.011 0.000 1.417 98 I CB 0.730 38.747 38.000 0.029 0.000 1.382 98 I HN 0.201 nan 8.210 nan 0.000 0.588 99 Q N 3.761 123.578 119.800 0.029 0.000 2.016 99 Q HA -0.048 4.294 4.340 0.002 0.000 0.200 99 Q C 0.122 176.116 176.000 -0.009 0.000 0.978 99 Q CA 1.401 57.216 55.803 0.021 0.000 0.833 99 Q CB 0.169 28.934 28.738 0.044 0.000 0.895 99 Q HN 0.874 nan 8.270 nan 0.000 0.427 100 C N 1.512 120.818 119.300 0.010 0.000 2.317 100 C HA 0.293 4.755 4.460 0.002 0.000 0.306 100 C C 0.603 175.455 174.990 -0.229 0.000 1.087 100 C CA -0.955 57.930 59.018 -0.221 0.000 1.529 100 C CB -0.513 26.924 27.740 -0.506 0.000 1.880 100 C HN 0.561 nan 8.230 nan 0.000 0.417 101 N N 1.437 120.034 118.700 -0.172 0.000 2.459 101 N HA -0.099 4.642 4.740 0.002 0.000 0.181 101 N C 1.235 176.641 175.510 -0.173 0.000 1.046 101 N CA 1.176 54.155 53.050 -0.117 0.000 0.904 101 N CB 0.117 38.563 38.487 -0.069 0.000 0.964 101 N HN 0.578 nan 8.380 nan 0.000 0.444 102 D N -0.715 119.493 120.400 -0.321 0.000 2.263 102 D HA -0.121 4.520 4.640 0.002 0.000 0.208 102 D C 0.359 176.563 176.300 -0.160 0.000 0.971 102 D CA 0.826 54.666 54.000 -0.266 0.000 0.867 102 D CB -0.135 40.425 40.800 -0.401 0.000 0.929 102 D HN 0.363 nan 8.370 nan 0.000 0.492 103 F N -0.161 119.629 119.950 -0.267 0.000 2.660 103 F HA 0.211 4.739 4.527 0.002 0.000 0.302 103 F C 1.683 177.019 175.800 -0.773 0.000 1.103 103 F CA -1.117 56.540 58.000 -0.572 0.000 1.340 103 F CB -0.645 37.803 39.000 -0.920 0.000 1.048 103 F HN -0.136 nan 8.300 nan 0.000 0.551 104 I N 1.353 121.768 120.570 -0.258 0.000 2.208 104 I HA -0.266 3.906 4.170 0.002 0.000 0.245 104 I C 2.383 178.423 176.117 -0.129 0.000 1.097 104 I CA 1.604 62.806 61.300 -0.164 0.000 1.363 104 I CB -0.625 37.234 38.000 -0.235 0.000 1.051 104 I HN 0.063 nan 8.210 nan 0.000 0.413 105 A N 0.129 122.875 122.820 -0.124 0.000 1.902 105 A HA -0.159 4.162 4.320 0.002 0.000 0.217 105 A C 2.326 179.825 177.584 -0.142 0.000 1.181 105 A CA 1.856 53.754 52.037 -0.232 0.000 0.623 105 A CB -1.033 17.657 19.000 -0.517 0.000 0.818 105 A HN 0.508 nan 8.150 nan 0.000 0.443 106 L N -1.681 119.482 121.223 -0.101 0.000 2.046 106 L HA -0.224 4.117 4.340 0.002 0.000 0.208 106 L C 2.611 179.539 176.870 0.096 0.000 1.077 106 L CA 1.362 56.174 54.840 -0.046 0.000 0.747 106 L CB -0.628 41.352 42.059 -0.133 0.000 0.896 106 L HN 0.447 nan 8.230 nan 0.000 0.432 107 Y N -0.171 120.167 120.300 0.062 0.000 2.145 107 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 107 Y C 2.414 178.372 175.900 0.098 0.000 1.145 107 Y CA 0.845 58.988 58.100 0.071 0.000 1.148 107 Y CB -0.922 37.565 38.460 0.045 0.000 0.981 107 Y HN 0.080 nan 8.280 nan 0.000 0.507 108 L N -0.384 120.980 121.223 0.235 0.000 2.093 108 L HA -0.223 4.118 4.340 0.002 0.000 0.208 108 L C 2.188 179.244 176.870 0.310 0.000 1.085 108 L CA 1.542 56.532 54.840 0.250 0.000 0.755 108 L CB -0.610 41.565 42.059 0.194 0.000 0.904 108 L HN 0.211 nan 8.230 nan 0.000 0.435 109 N N -0.449 118.356 118.700 0.176 0.000 2.104 109 N HA -0.270 4.471 4.740 0.002 0.000 0.190 109 N C 1.950 177.584 175.510 0.207 0.000 1.024 109 N CA 1.435 54.577 53.050 0.153 0.000 0.853 109 N CB -0.039 38.497 38.487 0.081 0.000 1.008 109 N HN 0.304 nan 8.380 nan 0.000 0.424 110 H N -0.188 118.959 119.070 0.128 0.000 2.326 110 H HA 0.063 4.620 4.556 0.002 0.000 0.301 110 H C 1.912 177.294 175.328 0.090 0.000 1.081 110 H CA 1.668 57.781 56.048 0.107 0.000 1.334 110 H CB -0.269 29.558 29.762 0.107 0.000 1.385 110 H HN 0.180 nan 8.280 nan 0.000 0.504 111 L N -0.919 120.372 121.223 0.114 0.000 2.042 111 L HA -0.186 4.155 4.340 0.002 0.000 0.210 111 L C 2.123 178.900 176.870 -0.156 0.000 1.076 111 L CA 1.251 56.061 54.840 -0.051 0.000 0.749 111 L CB -0.500 41.514 42.059 -0.076 0.000 0.893 111 L HN 0.269 nan 8.230 nan 0.000 0.432 112 F N -0.123 119.809 119.950 -0.030 0.000 2.113 112 F HA -0.180 4.348 4.527 0.002 0.000 0.297 112 F C 2.616 178.381 175.800 -0.058 0.000 1.103 112 F CA 1.281 59.260 58.000 -0.035 0.000 1.248 112 F CB -0.656 38.332 39.000 -0.019 0.000 0.999 112 F HN -0.007 nan 8.300 nan 0.000 0.475 113 A N -0.829 122.048 122.820 0.095 0.000 1.972 113 A HA -0.171 4.150 4.320 0.002 0.000 0.219 113 A C 2.017 179.564 177.584 -0.061 0.000 1.169 113 A CA 1.240 53.288 52.037 0.019 0.000 0.635 113 A CB -0.479 18.524 19.000 0.004 0.000 0.810 113 A HN 0.317 nan 8.150 nan 0.000 0.446 114 Q N -1.407 118.299 119.800 -0.157 0.000 2.444 114 Q HA 0.120 4.461 4.340 0.002 0.000 0.206 114 Q C 1.163 177.064 176.000 -0.165 0.000 0.948 114 Q CA 0.736 56.430 55.803 -0.182 0.000 0.946 114 Q CB 0.062 28.642 28.738 -0.264 0.000 1.027 114 Q HN 0.950 nan 8.270 nan 0.000 0.513 115 G N 1.034 109.761 108.800 -0.122 0.000 2.147 115 G HA2 -0.265 3.697 3.960 0.002 0.000 0.244 115 G HA3 -0.265 3.697 3.960 0.002 0.000 0.244 115 G C 0.670 175.479 174.900 -0.151 0.000 1.005 115 G CA 0.472 45.504 45.100 -0.112 0.000 0.713 115 G HN 0.401 nan 8.290 nan 0.000 0.515 116 L N -0.735 120.376 121.223 -0.187 0.000 2.375 116 L HA 0.322 4.664 4.340 0.002 0.000 0.215 116 L C 1.419 178.156 176.870 -0.222 0.000 1.108 116 L CA 1.040 55.779 54.840 -0.169 0.000 0.830 116 L CB 0.042 42.025 42.059 -0.126 0.000 0.959 116 L HN 0.468 nan 8.230 nan 0.000 0.457 117 V N -2.043 117.650 119.914 -0.368 0.000 3.102 117 V HA 0.646 4.767 4.120 0.002 0.000 0.312 117 V C -0.537 175.267 176.094 -0.484 0.000 1.135 117 V CA -1.049 60.971 62.300 -0.466 0.000 1.022 117 V CB 2.382 33.797 31.823 -0.680 0.000 1.056 117 V HN 0.135 nan 8.190 nan 0.000 0.436 118 I N -0.466 119.948 120.570 -0.260 0.000 3.042 118 I HA 1.026 5.197 4.170 0.002 0.000 0.310 118 I C -0.185 176.070 176.117 0.230 0.000 1.117 118 I CA -1.157 60.162 61.300 0.033 0.000 1.003 118 I CB 2.137 40.166 38.000 0.050 0.000 1.228 118 I HN 0.990 nan 8.210 nan 0.000 0.443 119 A N 2.379 125.434 122.820 0.391 0.000 2.304 119 A HA 0.843 5.164 4.320 0.002 0.000 0.323 119 A C -0.177 177.522 177.584 0.191 0.000 1.195 119 A CA -0.223 52.002 52.037 0.314 0.000 0.826 119 A CB 0.998 20.163 19.000 0.276 0.000 1.184 119 A HN 0.973 nan 8.150 nan 0.000 0.496 120 S N 1.459 117.252 115.700 0.156 0.000 2.810 120 S HA 0.688 5.160 4.470 0.002 0.000 0.315 120 S C -0.690 173.989 174.600 0.131 0.000 1.138 120 S CA -0.804 57.467 58.200 0.119 0.000 0.889 120 S CB 0.671 63.919 63.200 0.081 0.000 1.236 120 S HN 0.529 nan 8.310 nan 0.000 0.548 121 D N 0.513 120.980 120.400 0.113 0.000 2.361 121 D HA 0.284 4.925 4.640 0.002 0.000 0.239 121 D C -0.045 176.363 176.300 0.180 0.000 1.200 121 D CA -0.302 53.782 54.000 0.140 0.000 0.915 121 D CB -0.071 40.801 40.800 0.121 0.000 1.170 121 D HN 0.468 nan 8.370 nan 0.000 0.444 122 F N 0.883 120.857 119.950 0.040 0.000 2.594 122 F HA -0.080 4.448 4.527 0.000 0.000 0.384 122 F C 0.271 176.137 175.800 0.111 0.000 1.060 122 F CA 0.485 58.511 58.000 0.043 0.000 1.278 122 F CB 0.147 39.099 39.000 -0.079 0.000 0.977 122 F HN -0.025 nan 8.300 nan 0.000 0.576 123 T N 6.801 121.028 114.554 -0.546 0.000 2.772 123 T HA 0.137 4.489 4.350 0.002 0.000 0.288 123 T C 0.776 174.952 174.700 -0.873 0.000 0.994 123 T CA -0.354 61.431 62.100 -0.525 0.000 0.951 123 T CB 1.465 70.196 68.868 -0.229 0.000 0.933 123 T HN 0.732 nan 8.240 nan 0.000 0.447 124 E N 2.977 122.783 120.200 -0.656 0.000 2.118 124 E HA -0.162 4.189 4.350 0.002 0.000 0.195 124 E C 2.172 178.683 176.600 -0.149 0.000 0.992 124 E CA 2.090 58.297 56.400 -0.322 0.000 0.804 124 E CB -0.193 29.523 29.700 0.026 0.000 0.741 124 E HN 0.651 nan 8.360 nan 0.000 0.458 125 S N -0.542 115.065 115.700 -0.155 0.000 2.481 125 S HA -0.048 4.423 4.470 0.002 0.000 0.231 125 S C 1.726 176.252 174.600 -0.123 0.000 0.996 125 S CA 0.646 58.784 58.200 -0.103 0.000 0.942 125 S CB -0.316 62.820 63.200 -0.106 0.000 0.768 125 S HN 0.340 nan 8.310 nan 0.000 0.520 126 L N 0.887 121.996 121.223 -0.191 0.000 2.612 126 L HA 0.291 4.632 4.340 0.002 0.000 0.230 126 L C 2.542 179.309 176.870 -0.173 0.000 1.140 126 L CA -0.107 54.564 54.840 -0.281 0.000 0.896 126 L CB -0.354 41.390 42.059 -0.525 0.000 1.065 126 L HN 0.317 nan 8.230 nan 0.000 0.447 127 R N 0.283 120.842 120.500 0.098 0.000 2.112 127 R HA -0.215 4.126 4.340 0.002 0.000 0.242 127 R C 2.071 178.492 176.300 0.202 0.000 1.137 127 R CA 2.378 58.674 56.100 0.328 0.000 0.944 127 R CB -0.277 30.183 30.300 0.266 0.000 0.857 127 R HN 0.227 nan 8.270 nan 0.000 0.435 128 T N 0.955 115.556 114.554 0.078 0.000 2.684 128 T HA -0.148 4.203 4.350 0.002 0.000 0.267 128 T C 1.226 175.942 174.700 0.026 0.000 1.036 128 T CA 1.635 63.765 62.100 0.050 0.000 1.148 128 T CB -0.371 68.509 68.868 0.020 0.000 0.863 128 T HN 0.380 nan 8.240 nan 0.000 0.436 129 D N 0.100 120.465 120.400 -0.058 0.000 2.117 129 D HA -0.089 4.552 4.640 0.002 0.000 0.197 129 D C 1.957 178.215 176.300 -0.069 0.000 0.987 129 D CA 1.165 55.103 54.000 -0.103 0.000 0.829 129 D CB -0.273 40.404 40.800 -0.207 0.000 0.961 129 D HN 0.437 nan 8.370 nan 0.000 0.460 130 Y N 1.786 122.121 120.300 0.058 0.000 2.165 130 Y HA -0.154 4.396 4.550 0.001 0.000 0.286 130 Y C 2.452 178.369 175.900 0.028 0.000 1.155 130 Y CA 0.938 59.072 58.100 0.057 0.000 1.164 130 Y CB -0.565 37.966 38.460 0.118 0.000 0.978 130 Y HN 0.062 nan 8.280 nan 0.000 0.513 131 E N -0.008 120.310 120.200 0.197 0.000 2.051 131 E HA -0.189 4.163 4.350 0.002 0.000 0.192 131 E C 2.214 178.859 176.600 0.075 0.000 0.991 131 E CA 1.343 57.814 56.400 0.118 0.000 0.799 131 E CB -0.437 29.325 29.700 0.102 0.000 0.748 131 E HN 0.400 nan 8.360 nan 0.000 0.449 132 L N 0.472 121.734 121.223 0.064 0.000 2.012 132 L HA -0.270 4.072 4.340 0.002 0.000 0.210 132 L C 2.653 179.559 176.870 0.060 0.000 1.073 132 L CA 0.956 55.829 54.840 0.055 0.000 0.748 132 L CB -0.520 41.567 42.059 0.047 0.000 0.891 132 L HN 0.341 nan 8.230 nan 0.000 0.431 133 C N -0.148 119.190 119.300 0.063 0.000 2.429 133 C HA -0.140 4.322 4.460 0.002 0.000 0.277 133 C C 2.622 177.504 174.990 -0.181 0.000 1.262 133 C CA 0.637 59.682 59.018 0.045 0.000 1.733 133 C CB -0.755 27.036 27.740 0.085 0.000 2.010 133 C HN 0.506 nan 8.230 nan 0.000 0.483 134 E N 0.218 120.347 120.200 -0.118 0.000 2.204 134 E HA -0.084 4.268 4.350 0.002 0.000 0.195 134 E C 2.204 178.834 176.600 0.050 0.000 0.990 134 E CA 1.149 57.499 56.400 -0.083 0.000 0.821 134 E CB -0.250 29.463 29.700 0.022 0.000 0.750 134 E HN 0.746 nan 8.360 nan 0.000 0.477 135 G N 0.793 109.613 108.800 0.034 0.000 2.712 135 G HA2 -0.146 3.816 3.960 0.002 0.000 0.212 135 G HA3 -0.146 3.816 3.960 0.002 0.000 0.212 135 G C 0.162 175.090 174.900 0.048 0.000 1.142 135 G CA -0.174 44.956 45.100 0.050 0.000 0.789 135 G HN 0.164 nan 8.290 nan 0.000 0.535 136 D N 0.217 120.634 120.400 0.028 0.000 2.458 136 D HA 0.195 4.836 4.640 0.002 0.000 0.243 136 D C 1.998 178.317 176.300 0.031 0.000 1.146 136 D CA 0.572 54.587 54.000 0.025 0.000 0.877 136 D CB 1.065 41.850 40.800 -0.025 0.000 1.176 136 D HN 0.090 nan 8.370 nan 0.000 0.461 137 S N 2.459 118.177 115.700 0.029 0.000 2.402 137 S HA -0.176 4.295 4.470 0.002 0.000 0.229 137 S C 1.298 175.893 174.600 -0.008 0.000 1.021 137 S CA 0.741 58.947 58.200 0.011 0.000 0.974 137 S CB -0.021 63.186 63.200 0.012 0.000 0.800 137 S HN 0.554 nan 8.310 nan 0.000 0.484 138 D N 0.925 121.336 120.400 0.018 0.000 2.103 138 D HA -0.003 4.638 4.640 0.002 0.000 0.199 138 D C 1.580 177.864 176.300 -0.026 0.000 0.978 138 D CA 0.919 54.938 54.000 0.031 0.000 0.829 138 D CB -0.501 40.378 40.800 0.133 0.000 0.981 138 D HN 0.472 nan 8.370 nan 0.000 0.464 139 F N 2.410 122.193 119.950 -0.278 0.000 2.095 139 F HA -0.204 4.325 4.527 0.003 0.000 0.298 139 F C 2.167 177.821 175.800 -0.243 0.000 1.104 139 F CA 1.380 59.158 58.000 -0.370 0.000 1.232 139 F CB 0.072 38.608 39.000 -0.774 0.000 0.987 139 F HN -0.232 nan 8.300 nan 0.000 0.475 140 R N 0.912 121.257 120.500 -0.259 0.000 2.096 140 R HA -0.144 4.198 4.340 0.002 0.000 0.235 140 R C 2.323 178.438 176.300 -0.307 0.000 1.127 140 R CA 1.359 57.285 56.100 -0.289 0.000 0.968 140 R CB -0.972 29.282 30.300 -0.077 0.000 0.861 140 R HN 0.379 nan 8.270 nan 0.000 0.440 141 K N 0.366 120.632 120.400 -0.223 0.000 2.026 141 K HA -0.092 4.229 4.320 0.002 0.000 0.208 141 K C 1.941 178.376 176.600 -0.274 0.000 1.048 141 K CA 1.512 57.685 56.287 -0.189 0.000 0.929 141 K CB -0.059 32.375 32.500 -0.110 0.000 0.713 141 K HN 0.115 nan 8.250 nan 0.000 0.439 142 A N 1.182 123.766 122.820 -0.393 0.000 1.902 142 A HA -0.241 4.080 4.320 0.002 0.000 0.217 142 A C 2.116 179.337 177.584 -0.605 0.000 1.181 142 A CA 1.698 53.395 52.037 -0.566 0.000 0.623 142 A CB -0.684 17.698 19.000 -1.029 0.000 0.818 142 A HN 0.557 nan 8.150 nan 0.000 0.443 143 Q N -0.514 118.858 119.800 -0.714 0.000 2.061 143 Q HA -0.173 4.169 4.340 0.002 0.000 0.204 143 Q C 2.220 178.020 176.000 -0.333 0.000 0.984 143 Q CA 1.763 57.225 55.803 -0.568 0.000 0.846 143 Q CB -0.344 27.988 28.738 -0.677 0.000 0.902 143 Q HN 0.600 nan 8.270 nan 0.000 0.421 144 A N 0.835 123.483 122.820 -0.286 0.000 1.902 144 A HA -0.223 4.099 4.320 0.002 0.000 0.217 144 A C 1.782 179.262 177.584 -0.174 0.000 1.181 144 A CA 1.650 53.571 52.037 -0.194 0.000 0.623 144 A CB -0.533 18.373 19.000 -0.157 0.000 0.818 144 A HN 0.548 nan 8.150 nan 0.000 0.443 145 E N -0.199 119.893 120.200 -0.181 0.000 2.085 145 E HA -0.170 4.182 4.350 0.002 0.000 0.194 145 E C 1.927 178.461 176.600 -0.110 0.000 0.994 145 E CA 1.270 57.591 56.400 -0.132 0.000 0.801 145 E CB -0.308 29.323 29.700 -0.116 0.000 0.743 145 E HN 0.626 nan 8.360 nan 0.000 0.453 146 L N 0.744 121.882 121.223 -0.143 0.000 2.093 146 L HA -0.202 4.139 4.340 0.002 0.000 0.208 146 L C 2.466 179.289 176.870 -0.078 0.000 1.085 146 L CA 1.059 55.846 54.840 -0.089 0.000 0.755 146 L CB -0.249 41.733 42.059 -0.128 0.000 0.904 146 L HN 0.131 nan 8.230 nan 0.000 0.435 147 Q N -0.075 119.655 119.800 -0.118 0.000 2.226 147 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 147 Q C 2.280 178.201 176.000 -0.132 0.000 0.975 147 Q CA 1.197 56.939 55.803 -0.102 0.000 0.866 147 Q CB -0.108 28.568 28.738 -0.103 0.000 0.915 147 Q HN 0.543 nan 8.270 nan 0.000 0.440 148 I N 0.338 120.782 120.570 -0.210 0.000 2.145 148 I HA -0.331 3.841 4.170 0.002 0.000 0.244 148 I C 1.848 177.698 176.117 -0.444 0.000 1.075 148 I CA 1.326 62.401 61.300 -0.375 0.000 1.332 148 I CB -0.333 37.318 38.000 -0.581 0.000 1.033 148 I HN 0.361 nan 8.210 nan 0.000 0.410 149 H N -0.517 118.534 119.070 -0.031 0.000 2.750 149 H HA 0.371 4.929 4.556 0.002 0.000 0.263 149 H C 0.399 175.718 175.328 -0.015 0.000 0.964 149 H CA 0.221 56.257 56.048 -0.020 0.000 1.205 149 H CB 0.593 30.344 29.762 -0.019 0.000 1.454 149 H HN 0.240 nan 8.280 nan 0.000 0.503 150 L N 3.736 124.996 121.223 0.062 0.000 2.506 150 L HA 0.221 4.563 4.340 0.002 0.000 0.247 150 L C -1.569 175.305 176.870 0.008 0.000 1.141 150 L CA -1.383 53.480 54.840 0.039 0.000 0.973 150 L CB 1.829 43.911 42.059 0.039 0.000 1.319 150 L HN -0.081 nan 8.230 nan 0.000 0.455 151 P HA -0.134 nan 4.420 nan 0.000 0.223 151 P C 0.844 178.143 177.300 -0.001 0.000 1.151 151 P CA 1.127 64.221 63.100 -0.010 0.000 0.787 151 P CB 0.329 32.024 31.700 -0.007 0.000 0.788 152 K N -0.826 119.582 120.400 0.013 0.000 2.444 152 K HA 0.101 4.422 4.320 0.002 0.000 0.193 152 K C 0.703 177.316 176.600 0.023 0.000 1.024 152 K CA -0.556 55.743 56.287 0.020 0.000 1.077 152 K CB -0.416 32.102 32.500 0.031 0.000 0.833 152 K HN 0.029 nan 8.250 nan 0.000 0.517 153 L N 2.114 123.350 121.223 0.021 0.000 2.693 153 L HA -0.150 4.191 4.340 0.002 0.000 0.292 153 L C -0.044 176.847 176.870 0.036 0.000 1.243 153 L CA 0.911 55.769 54.840 0.031 0.000 0.903 153 L CB 0.190 42.248 42.059 -0.002 0.000 1.160 153 L HN 0.155 nan 8.230 nan 0.000 0.496 154 S N 4.825 120.571 115.700 0.076 0.000 2.548 154 S HA 0.692 5.164 4.470 0.002 0.000 0.286 154 S C -0.391 174.294 174.600 0.141 0.000 1.098 154 S CA -1.048 57.193 58.200 0.069 0.000 0.930 154 S CB 1.240 64.447 63.200 0.011 0.000 1.070 154 S HN 0.490 nan 8.310 nan 0.000 0.480 155 I N 1.951 122.595 120.570 0.124 0.000 2.395 155 I HA 0.426 4.597 4.170 0.002 0.000 0.289 155 I C 0.570 176.762 176.117 0.125 0.000 1.023 155 I CA -0.353 61.055 61.300 0.180 0.000 1.350 155 I CB 0.911 39.022 38.000 0.185 0.000 1.409 155 I HN 0.600 nan 8.210 nan 0.000 0.507 156 R N 6.141 126.755 120.500 0.189 0.000 2.480 156 R HA 0.453 4.794 4.340 0.002 0.000 0.306 156 R C -0.819 175.540 176.300 0.097 0.000 0.958 156 R CA -0.816 55.353 56.100 0.114 0.000 0.861 156 R CB 1.285 31.697 30.300 0.188 0.000 1.171 156 R HN 0.581 nan 8.270 nan 0.000 0.445 157 R N 2.899 123.377 120.500 -0.037 0.000 2.316 157 R HA 0.150 4.491 4.340 0.002 0.000 0.314 157 R C -0.362 175.983 176.300 0.076 0.000 1.069 157 R CA 0.192 56.218 56.100 -0.125 0.000 0.959 157 R CB 0.953 30.905 30.300 -0.581 0.000 0.987 157 R HN 0.618 nan 8.270 nan 0.000 0.446 158 E N 0.653 121.001 120.200 0.248 0.000 2.440 158 E HA 0.398 4.749 4.350 0.002 0.000 0.263 158 E C -0.892 175.919 176.600 0.351 0.000 0.938 158 E CA -0.944 55.620 56.400 0.274 0.000 0.831 158 E CB 2.284 32.119 29.700 0.225 0.000 1.456 158 E HN 0.315 nan 8.360 nan 0.000 0.427 159 T N 1.338 116.035 114.554 0.239 0.000 2.841 159 T HA 0.369 4.720 4.350 0.002 0.000 0.285 159 T C -1.053 173.747 174.700 0.166 0.000 0.991 159 T CA -0.618 61.587 62.100 0.174 0.000 0.966 159 T CB 0.864 69.789 68.868 0.094 0.000 0.962 159 T HN 0.194 nan 8.240 nan 0.000 0.438 160 L N 4.445 125.769 121.223 0.168 0.000 2.292 160 L HA 0.674 5.015 4.340 0.002 0.000 0.284 160 L C -0.178 176.754 176.870 0.103 0.000 1.065 160 L CA 0.210 55.156 54.840 0.177 0.000 0.806 160 L CB 0.249 42.430 42.059 0.203 0.000 1.175 160 L HN 0.609 nan 8.230 nan 0.000 0.431 161 R N 4.009 124.533 120.500 0.040 0.000 2.799 161 R HA 0.503 4.844 4.340 0.002 0.000 0.270 161 R C -1.016 175.237 176.300 -0.079 0.000 1.010 161 R CA -1.135 54.956 56.100 -0.015 0.000 0.916 161 R CB 1.733 32.020 30.300 -0.022 0.000 1.228 161 R HN 0.654 nan 8.270 nan 0.000 0.469 162 I N 1.797 122.310 120.570 -0.096 0.000 2.692 162 I HA -0.010 4.161 4.170 0.002 0.000 0.284 162 I C 0.420 176.475 176.117 -0.103 0.000 1.159 162 I CA 0.542 61.764 61.300 -0.130 0.000 1.423 162 I CB 0.784 38.691 38.000 -0.155 0.000 1.380 162 I HN 0.762 nan 8.210 nan 0.000 0.580 163 S N 6.597 122.230 115.700 -0.112 0.000 2.652 163 S HA 0.435 4.907 4.470 0.002 0.000 0.270 163 S C -1.829 172.739 174.600 -0.054 0.000 1.243 163 S CA -1.059 57.094 58.200 -0.078 0.000 0.999 163 S CB 1.228 64.373 63.200 -0.092 0.000 0.973 163 S HN 0.493 nan 8.310 nan 0.000 0.544 164 P HA -0.080 nan 4.420 nan 0.000 0.216 164 P C 1.350 178.639 177.300 -0.019 0.000 1.150 164 P CA 1.149 64.236 63.100 -0.021 0.000 0.843 164 P CB -0.087 31.605 31.700 -0.014 0.000 0.787 165 L N -1.591 119.611 121.223 -0.035 0.000 2.072 165 L HA -0.024 4.317 4.340 0.002 0.000 0.205 165 L C 2.667 179.520 176.870 -0.028 0.000 1.079 165 L CA 1.684 56.499 54.840 -0.042 0.000 0.752 165 L CB -1.597 40.416 42.059 -0.077 0.000 0.906 165 L HN 0.061 nan 8.230 nan 0.000 0.436 166 G N -0.210 108.567 108.800 -0.039 0.000 2.422 166 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 166 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 166 G C 1.769 176.707 174.900 0.063 0.000 1.146 166 G CA 0.568 45.666 45.100 -0.004 0.000 0.769 166 G HN 0.243 nan 8.290 nan 0.000 0.547 167 R N 0.037 120.552 120.500 0.026 0.000 2.075 167 R HA -0.031 4.311 4.340 0.002 0.000 0.232 167 R C 2.548 178.914 176.300 0.110 0.000 1.126 167 R CA 1.628 57.765 56.100 0.061 0.000 0.963 167 R CB -0.350 29.956 30.300 0.010 0.000 0.858 167 R HN 0.500 nan 8.270 nan 0.000 0.435 168 Q N 0.461 120.300 119.800 0.064 0.000 2.084 168 Q HA -0.158 4.184 4.340 0.002 0.000 0.202 168 Q C 2.151 178.197 176.000 0.076 0.000 0.978 168 Q CA 1.509 57.346 55.803 0.057 0.000 0.844 168 Q CB -0.039 28.715 28.738 0.027 0.000 0.898 168 Q HN 0.413 nan 8.270 nan 0.000 0.426 169 L N -0.404 120.872 121.223 0.087 0.000 2.046 169 L HA -0.197 4.145 4.340 0.002 0.000 0.208 169 L C 2.412 179.356 176.870 0.123 0.000 1.077 169 L CA 1.154 56.051 54.840 0.095 0.000 0.747 169 L CB -0.663 41.456 42.059 0.100 0.000 0.896 169 L HN 0.527 nan 8.230 nan 0.000 0.432 170 W N 0.902 122.196 121.300 -0.011 0.000 2.335 170 W HA -0.249 4.413 4.660 0.003 0.000 0.311 170 W C 2.382 178.897 176.519 -0.007 0.000 1.213 170 W CA 2.199 59.538 57.345 -0.010 0.000 1.274 170 W CB -0.248 29.203 29.460 -0.015 0.000 1.148 170 W HN 0.162 nan 8.180 nan 0.000 0.498 171 T N 1.896 116.563 114.554 0.189 0.000 2.788 171 T HA -0.131 4.221 4.350 0.002 0.000 0.268 171 T C 1.319 176.017 174.700 -0.004 0.000 1.044 171 T CA 0.829 62.977 62.100 0.081 0.000 1.139 171 T CB -0.576 68.345 68.868 0.088 0.000 0.867 171 T HN -0.100 nan 8.240 nan 0.000 0.454 174 T N 0.000 114.391 114.554 -0.272 0.000 3.816 174 T HA 0.000 4.351 4.350 0.002 0.000 0.228 174 T CA 0.000 61.978 62.100 -0.203 0.000 1.349 174 T CB 0.000 68.766 68.868 -0.171 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658