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 3iga_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 I N 1.497 122.053 120.570 -0.022 0.000 2.710 2 I HA 0.095 4.265 4.170 0.000 0.000 0.286 2 I C 0.304 176.406 176.117 -0.026 0.000 1.181 2 I CA -0.125 61.163 61.300 -0.020 0.000 1.430 2 I CB 0.039 38.017 38.000 -0.036 0.000 1.367 2 I HN 0.384 nan 8.210 nan 0.000 0.577 3 L N 8.017 129.235 121.223 -0.008 0.000 2.296 3 L HA 0.464 4.804 4.340 0.000 0.000 0.286 3 L C -0.711 176.159 176.870 0.000 0.000 1.023 3 L CA -0.129 54.711 54.840 -0.001 0.000 0.812 3 L CB 0.990 43.056 42.059 0.012 0.000 1.223 3 L HN 0.378 nan 8.230 nan 0.000 0.421 4 L N 5.098 126.318 121.223 -0.005 0.000 2.280 4 L HA 0.483 4.823 4.340 0.000 0.000 0.287 4 L C -0.168 176.717 176.870 0.025 0.000 1.023 4 L CA -0.396 54.439 54.840 -0.008 0.000 0.819 4 L CB 1.447 43.470 42.059 -0.060 0.000 1.212 4 L HN 0.572 nan 8.230 nan 0.000 0.420 5 T N 2.909 117.489 114.554 0.043 0.000 2.753 5 T HA 0.296 4.646 4.350 0.000 0.000 0.297 5 T C -0.190 174.557 174.700 0.078 0.000 0.981 5 T CA -0.431 61.704 62.100 0.057 0.000 0.956 5 T CB 0.841 69.743 68.868 0.055 0.000 0.936 5 T HN 0.475 nan 8.240 nan 0.000 0.463 6 Q N 2.124 121.970 119.800 0.078 0.000 2.314 6 Q HA 0.623 4.963 4.340 0.000 0.000 0.259 6 Q C -0.564 175.494 176.000 0.097 0.000 0.951 6 Q CA -0.484 55.385 55.803 0.110 0.000 0.909 6 Q CB 1.545 30.339 28.738 0.093 0.000 1.236 6 Q HN 0.605 nan 8.270 nan 0.000 0.444 7 S N 2.824 118.590 115.700 0.111 0.000 2.543 7 S HA 0.524 4.994 4.470 0.000 0.000 0.273 7 S C -2.610 172.036 174.600 0.075 0.000 1.152 7 S CA -1.084 57.164 58.200 0.081 0.000 0.910 7 S CB 1.217 64.453 63.200 0.060 0.000 1.105 7 S HN 0.459 nan 8.310 nan 0.000 0.465 8 P HA 0.342 nan 4.420 nan 0.000 0.272 8 P C 0.507 177.851 177.300 0.073 0.000 1.240 8 P CA -0.351 62.778 63.100 0.049 0.000 0.791 8 P CB 0.726 32.441 31.700 0.025 0.000 0.978 9 A N 1.642 124.499 122.820 0.062 0.000 1.930 9 A HA 0.094 4.414 4.320 0.000 0.000 0.215 9 A C 1.324 178.960 177.584 0.086 0.000 1.176 9 A CA 0.882 52.959 52.037 0.066 0.000 0.632 9 A CB -0.489 18.540 19.000 0.049 0.000 0.819 9 A HN 0.551 nan 8.150 nan 0.000 0.445 10 I N -0.274 120.341 120.570 0.076 0.000 2.509 10 I HA 0.454 4.624 4.170 0.000 0.000 0.293 10 I C -1.384 174.771 176.117 0.064 0.000 1.020 10 I CA -0.790 60.563 61.300 0.088 0.000 1.088 10 I CB 2.059 40.103 38.000 0.073 0.000 1.267 10 I HN 0.052 nan 8.210 nan 0.000 0.430 11 L N 4.480 125.745 121.223 0.070 0.000 2.381 11 L HA 0.482 4.822 4.340 0.000 0.000 0.274 11 L C -0.612 176.266 176.870 0.013 0.000 0.988 11 L CA 0.026 54.862 54.840 -0.007 0.000 0.824 11 L CB 1.996 43.982 42.059 -0.122 0.000 1.263 11 L HN 0.475 nan 8.230 nan 0.000 0.410 12 S N 3.021 118.720 115.700 -0.002 0.000 2.456 12 S HA 0.818 5.288 4.470 0.000 0.000 0.316 12 S C -0.879 173.717 174.600 -0.007 0.000 1.089 12 S CA -0.512 57.703 58.200 0.025 0.000 1.101 12 S CB 1.780 65.008 63.200 0.047 0.000 0.995 12 S HN 0.462 nan 8.310 nan 0.000 0.468 13 V N 2.687 122.600 119.914 -0.002 0.000 3.130 13 V HA 0.689 4.809 4.120 0.000 0.000 0.310 13 V C -0.738 175.348 176.094 -0.013 0.000 1.158 13 V CA -0.540 61.744 62.300 -0.028 0.000 1.029 13 V CB 2.571 34.352 31.823 -0.069 0.000 1.057 13 V HN 0.804 nan 8.190 nan 0.000 0.436 14 S N 4.590 120.275 115.700 -0.025 0.000 2.554 14 S HA 0.556 5.026 4.470 0.000 0.000 0.278 14 S C -2.694 171.883 174.600 -0.038 0.000 1.242 14 S CA -0.883 57.301 58.200 -0.026 0.000 1.051 14 S CB 1.388 64.574 63.200 -0.023 0.000 0.986 14 S HN 0.740 nan 8.310 nan 0.000 0.502 15 P HA 0.049 nan 4.420 nan 0.000 0.264 15 P C 1.078 178.351 177.300 -0.044 0.000 1.173 15 P CA 1.364 64.436 63.100 -0.045 0.000 0.761 15 P CB 0.119 31.788 31.700 -0.051 0.000 0.794 16 G N 1.041 109.813 108.800 -0.047 0.000 2.304 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 16 G C 0.395 175.261 174.900 -0.058 0.000 1.014 16 G CA 0.473 45.543 45.100 -0.049 0.000 0.619 16 G HN 0.655 nan 8.290 nan 0.000 0.525 17 E N 0.816 120.980 120.200 -0.060 0.000 2.392 17 E HA 0.534 4.884 4.350 0.000 0.000 0.259 17 E C 0.787 177.331 176.600 -0.093 0.000 1.108 17 E CA -0.614 55.744 56.400 -0.070 0.000 0.916 17 E CB 0.322 29.983 29.700 -0.065 0.000 0.989 17 E HN 0.456 nan 8.360 nan 0.000 0.432 18 R N 2.395 122.835 120.500 -0.099 0.000 2.357 18 R HA 0.445 4.785 4.340 0.000 0.000 0.296 18 R C -1.246 174.959 176.300 -0.157 0.000 1.052 18 R CA -0.519 55.506 56.100 -0.124 0.000 0.988 18 R CB 0.886 31.123 30.300 -0.105 0.000 1.025 18 R HN 0.377 nan 8.270 nan 0.000 0.469 19 V N 2.887 122.675 119.914 -0.211 0.000 2.823 19 V HA 0.512 4.632 4.120 0.000 0.000 0.312 19 V C -1.216 174.653 176.094 -0.375 0.000 1.072 19 V CA -0.397 61.716 62.300 -0.312 0.000 0.937 19 V CB 2.582 34.167 31.823 -0.397 0.000 1.013 19 V HN 0.880 nan 8.190 nan 0.000 0.430 20 S N 5.829 121.276 115.700 -0.421 0.000 2.659 20 S HA 0.652 5.122 4.470 0.000 0.000 0.312 20 S C -0.976 173.382 174.600 -0.405 0.000 1.114 20 S CA -0.247 57.749 58.200 -0.339 0.000 1.063 20 S CB 0.880 63.972 63.200 -0.180 0.000 0.996 20 S HN 0.534 nan 8.310 nan 0.000 0.478 21 F N 1.866 121.662 119.950 -0.258 0.000 2.385 21 F HA 0.561 5.088 4.527 0.000 0.000 0.336 21 F C 1.034 176.821 175.800 -0.022 0.000 1.100 21 F CA -0.382 57.508 58.000 -0.182 0.000 1.116 21 F CB 1.256 40.050 39.000 -0.342 0.000 1.166 21 F HN 0.416 nan 8.300 nan 0.000 0.511 22 S N 2.117 117.998 115.700 0.302 0.000 2.503 22 S HA 0.658 5.128 4.470 0.000 0.000 0.301 22 S C -1.319 173.525 174.600 0.407 0.000 1.087 22 S CA -0.530 57.861 58.200 0.319 0.000 1.042 22 S CB 1.243 64.543 63.200 0.166 0.000 1.043 22 S HN 0.848 nan 8.310 nan 0.000 0.489 23 c N 6.412 125.269 118.600 0.428 0.000 2.432 23 c HA 0.726 5.296 4.570 0.000 0.000 0.334 23 c C -0.908 173.351 174.090 0.282 0.000 1.155 23 c CA -0.653 55.845 56.329 0.281 0.000 1.335 23 c CB -0.047 42.519 42.510 0.094 0.000 1.964 23 c HN 1.043 nan 8.230 nan 0.000 0.444 24 R N 4.928 125.535 120.500 0.180 0.000 2.437 24 R HA 0.805 5.145 4.340 0.000 0.000 0.310 24 R C -0.382 175.993 176.300 0.124 0.000 0.955 24 R CA -0.364 55.835 56.100 0.165 0.000 0.851 24 R CB 1.355 31.716 30.300 0.102 0.000 1.161 24 R HN 0.722 nan 8.270 nan 0.000 0.446 25 A N 1.862 124.777 122.820 0.158 0.000 2.327 25 A HA 0.254 4.574 4.320 0.000 0.000 0.283 25 A C 1.071 178.696 177.584 0.069 0.000 1.127 25 A CA -0.573 51.521 52.037 0.095 0.000 0.810 25 A CB 0.815 19.886 19.000 0.119 0.000 1.066 25 A HN 0.950 nan 8.150 nan 0.000 0.492 26 S N 0.728 116.453 115.700 0.042 0.000 2.595 26 S HA 0.073 4.543 4.470 0.000 0.000 0.235 26 S C 0.406 175.027 174.600 0.036 0.000 0.974 26 S CA 0.856 59.077 58.200 0.035 0.000 0.942 26 S CB -0.774 62.441 63.200 0.025 0.000 0.766 26 S HN 0.957 nan 8.310 nan 0.000 0.536 27 Q N -0.960 118.867 119.800 0.046 0.000 2.666 27 Q HA 0.435 4.775 4.340 0.000 0.000 0.276 27 Q C -1.078 174.961 176.000 0.064 0.000 0.952 27 Q CA -0.779 55.051 55.803 0.046 0.000 0.850 27 Q CB 0.589 29.350 28.738 0.037 0.000 1.512 27 Q HN -0.019 nan 8.270 nan 0.000 0.395 28 S N 1.377 117.113 115.700 0.059 0.000 2.596 28 S HA 0.133 4.603 4.470 0.000 0.000 0.298 28 S C 0.607 175.260 174.600 0.088 0.000 1.255 28 S CA 0.084 58.329 58.200 0.075 0.000 1.083 28 S CB -0.329 62.902 63.200 0.051 0.000 0.837 28 S HN 0.597 nan 8.310 nan 0.000 0.499 29 I N 2.684 123.335 120.570 0.136 0.000 3.817 29 I HA 0.504 4.674 4.170 0.000 0.000 0.325 29 I C 0.962 177.155 176.117 0.126 0.000 1.550 29 I CA -0.324 61.036 61.300 0.099 0.000 1.100 29 I CB -0.477 37.542 38.000 0.031 0.000 1.216 29 I HN 0.839 nan 8.210 nan 0.000 0.481 30 G N 3.030 111.927 108.800 0.162 0.000 2.565 30 G HA2 -0.378 3.582 3.960 0.000 0.000 0.295 30 G HA3 -0.378 3.582 3.960 0.000 0.000 0.295 30 G C 0.577 175.645 174.900 0.280 0.000 1.165 30 G CA 0.927 46.126 45.100 0.166 0.000 0.977 30 G HN 0.758 nan 8.290 nan 0.000 0.546 31 T N -2.779 111.914 114.554 0.231 0.000 3.288 31 T HA 0.434 4.784 4.350 0.000 0.000 0.293 31 T C 0.101 174.825 174.700 0.040 0.000 1.008 31 T CA 0.826 63.096 62.100 0.283 0.000 0.929 31 T CB 0.584 69.614 68.868 0.271 0.000 1.152 31 T HN 0.358 nan 8.240 nan 0.000 0.517 32 D N 1.850 122.195 120.400 -0.091 0.000 2.977 32 D HA 0.291 4.931 4.640 0.000 0.000 0.241 32 D C -0.287 175.507 176.300 -0.844 0.000 1.206 32 D CA -0.035 53.756 54.000 -0.349 0.000 0.902 32 D CB 0.111 40.822 40.800 -0.148 0.000 1.131 32 D HN 0.398 nan 8.370 nan 0.000 0.447 33 I N 0.515 120.446 120.570 -1.065 0.000 2.693 33 I HA 0.263 4.433 4.170 0.000 0.000 0.303 33 I C -0.766 174.561 176.117 -1.316 0.000 1.025 33 I CA -0.688 59.869 61.300 -1.237 0.000 1.086 33 I CB 1.638 38.778 38.000 -1.433 0.000 1.268 33 I HN 0.017 nan 8.210 nan 0.000 0.440 34 H N 3.700 122.398 119.070 -0.619 0.000 2.930 34 H HA 0.329 4.885 4.556 0.000 0.000 0.371 34 H C -1.790 173.194 175.328 -0.575 0.000 1.169 34 H CA -0.612 55.140 56.048 -0.493 0.000 1.157 34 H CB 1.037 30.515 29.762 -0.475 0.000 1.789 34 H HN 0.534 nan 8.280 nan 0.000 0.547 35 W N 1.433 122.562 121.300 -0.284 0.000 2.606 35 W HA 0.518 5.178 4.660 0.000 0.000 0.332 35 W C -0.827 175.405 176.519 -0.478 0.000 1.052 35 W CA -0.491 56.726 57.345 -0.215 0.000 1.223 35 W CB 1.047 30.463 29.460 -0.073 0.000 1.383 35 W HN 0.377 nan 8.180 nan 0.000 0.524 36 Y N 0.855 121.346 120.300 0.318 0.000 2.499 36 Y HA 0.383 4.933 4.550 0.000 0.000 0.347 36 Y C -0.080 175.894 175.900 0.123 0.000 0.987 36 Y CA -1.423 56.772 58.100 0.158 0.000 1.044 36 Y CB 2.101 40.624 38.460 0.105 0.000 1.245 36 Y HN 0.309 nan 8.280 nan 0.000 0.461 37 Q N 2.519 122.386 119.800 0.112 0.000 2.337 37 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 37 Q C -1.605 174.351 176.000 -0.074 0.000 1.023 37 Q CA -0.900 54.832 55.803 -0.119 0.000 0.829 37 Q CB 2.137 30.730 28.738 -0.242 0.000 1.306 37 Q HN 0.833 nan 8.270 nan 0.000 0.449 38 Q N 3.828 123.565 119.800 -0.105 0.000 2.275 38 Q HA 0.377 4.717 4.340 0.000 0.000 0.266 38 Q C -1.330 174.623 176.000 -0.078 0.000 1.002 38 Q CA -0.488 55.270 55.803 -0.075 0.000 0.761 38 Q CB 1.474 30.165 28.738 -0.077 0.000 1.255 38 Q HN 0.634 nan 8.270 nan 0.000 0.446 39 R N 1.203 121.660 120.500 -0.072 0.000 2.549 39 R HA 0.394 4.734 4.340 0.000 0.000 0.267 39 R C -0.205 176.072 176.300 -0.037 0.000 1.045 39 R CA -0.639 55.428 56.100 -0.054 0.000 1.115 39 R CB 0.826 31.097 30.300 -0.048 0.000 1.121 39 R HN 0.529 nan 8.270 nan 0.000 0.543 40 T N 3.058 117.597 114.554 -0.025 0.000 2.891 40 T HA -0.072 4.278 4.350 0.000 0.000 0.296 40 T C 0.747 175.432 174.700 -0.025 0.000 1.025 40 T CA 0.487 62.576 62.100 -0.017 0.000 1.149 40 T CB -0.102 68.758 68.868 -0.012 0.000 1.007 40 T HN 0.658 nan 8.240 nan 0.000 0.528 41 N N -0.105 118.580 118.700 -0.025 0.000 2.857 41 N HA -0.148 4.592 4.740 0.000 0.000 0.242 41 N C 0.442 175.929 175.510 -0.039 0.000 0.983 41 N CA 1.541 54.573 53.050 -0.030 0.000 0.934 41 N CB -1.180 37.291 38.487 -0.025 0.000 1.115 41 N HN 0.818 nan 8.380 nan 0.000 0.593 42 G N -0.490 108.283 108.800 -0.045 0.000 2.509 42 G HA2 0.625 4.585 3.960 0.000 0.000 0.328 42 G HA3 0.625 4.585 3.960 0.000 0.000 0.328 42 G C 0.084 174.944 174.900 -0.067 0.000 1.194 42 G CA 0.331 45.401 45.100 -0.050 0.000 0.967 42 G HN 0.245 nan 8.290 nan 0.000 0.488 43 S N -0.039 115.620 115.700 -0.067 0.000 2.693 43 S HA 0.674 5.144 4.470 0.000 0.000 0.276 43 S C -2.697 171.852 174.600 -0.086 0.000 1.192 43 S CA -1.137 57.010 58.200 -0.088 0.000 0.994 43 S CB 1.573 64.727 63.200 -0.077 0.000 1.012 43 S HN 0.324 nan 8.310 nan 0.000 0.550 44 P HA 0.311 nan 4.420 nan 0.000 0.269 44 P C -0.804 176.514 177.300 0.030 0.000 1.209 44 P CA -0.223 62.833 63.100 -0.073 0.000 0.776 44 P CB 0.336 31.910 31.700 -0.211 0.000 0.876 45 R N 2.821 123.389 120.500 0.112 0.000 2.483 45 R HA 0.338 4.678 4.340 0.000 0.000 0.303 45 R C -0.734 175.640 176.300 0.123 0.000 0.987 45 R CA -0.784 55.372 56.100 0.093 0.000 0.881 45 R CB 0.736 31.027 30.300 -0.015 0.000 1.177 45 R HN 0.478 nan 8.270 nan 0.000 0.451 46 L N 6.786 128.083 121.223 0.124 0.000 2.628 46 L HA -0.038 4.302 4.340 0.000 0.000 0.274 46 L C 0.032 176.798 176.870 -0.173 0.000 1.209 46 L CA 0.720 55.471 54.840 -0.148 0.000 0.930 46 L CB 0.526 42.535 42.059 -0.084 0.000 1.183 46 L HN 0.907 nan 8.230 nan 0.000 0.492 47 L N 5.880 126.971 121.223 -0.221 0.000 2.467 47 L HA 0.274 4.614 4.340 0.000 0.000 0.213 47 L C 0.019 176.820 176.870 -0.115 0.000 1.053 47 L CA 0.169 54.877 54.840 -0.220 0.000 0.847 47 L CB 0.572 42.458 42.059 -0.288 0.000 1.075 47 L HN 0.487 nan 8.230 nan 0.000 0.479 48 I N 1.023 121.575 120.570 -0.031 0.000 2.644 48 I HA 0.221 4.391 4.170 0.000 0.000 0.291 48 I C -0.734 175.442 176.117 0.097 0.000 1.180 48 I CA -0.466 60.881 61.300 0.077 0.000 1.040 48 I CB 2.092 40.193 38.000 0.168 0.000 1.255 48 I HN 0.129 nan 8.210 nan 0.000 0.422 49 K N 4.445 124.914 120.400 0.115 0.000 2.203 49 K HA 0.561 4.881 4.320 0.000 0.000 0.251 49 K C -0.891 175.916 176.600 0.345 0.000 0.944 49 K CA -0.564 55.828 56.287 0.175 0.000 0.829 49 K CB 1.489 34.004 32.500 0.024 0.000 1.125 49 K HN 0.376 nan 8.250 nan 0.000 0.430 50 Y N 1.057 121.609 120.300 0.420 0.000 3.305 50 Y HA -0.374 4.176 4.550 0.000 0.000 0.212 50 Y C 0.888 176.844 175.900 0.093 0.000 1.248 50 Y CA 1.234 59.424 58.100 0.149 0.000 1.359 50 Y CB -2.305 36.241 38.460 0.143 0.000 1.407 50 Y HN 1.124 nan 8.280 nan 0.000 0.572 51 A N -1.243 121.666 122.820 0.149 0.000 4.095 51 A HA -0.421 3.899 4.320 0.000 0.000 0.309 51 A C 1.911 179.661 177.584 0.277 0.000 2.021 51 A CA 3.053 55.251 52.037 0.269 0.000 0.834 51 A CB -2.358 16.854 19.000 0.354 0.000 1.337 51 A HN 1.502 nan 8.150 nan 0.000 0.509 52 S N 1.455 117.292 115.700 0.228 0.000 2.436 52 S HA 0.126 4.596 4.470 0.000 0.000 0.228 52 S C 0.545 175.229 174.600 0.140 0.000 1.014 52 S CA 1.129 59.430 58.200 0.168 0.000 0.950 52 S CB -0.466 62.818 63.200 0.141 0.000 0.784 52 S HN 0.766 nan 8.310 nan 0.000 0.504 53 E N 3.159 123.453 120.200 0.158 0.000 2.558 53 E HA 0.127 4.477 4.350 0.000 0.000 0.255 53 E C 0.239 176.898 176.600 0.099 0.000 0.968 53 E CA 0.130 56.604 56.400 0.123 0.000 0.939 53 E CB 0.426 30.212 29.700 0.143 0.000 0.921 53 E HN 0.633 nan 8.360 nan 0.000 0.477 54 S N 3.318 119.061 115.700 0.072 0.000 2.632 54 S HA 0.408 4.878 4.470 0.000 0.000 0.267 54 S C 0.152 174.773 174.600 0.036 0.000 1.276 54 S CA -0.841 57.392 58.200 0.055 0.000 0.998 54 S CB 0.942 64.175 63.200 0.055 0.000 0.953 54 S HN 0.323 nan 8.310 nan 0.000 0.547 55 I N 2.056 122.634 120.570 0.014 0.000 2.474 55 I HA 0.305 4.475 4.170 0.000 0.000 0.294 55 I C 0.625 176.744 176.117 0.002 0.000 1.005 55 I CA -0.533 60.767 61.300 -0.001 0.000 1.113 55 I CB 1.486 39.468 38.000 -0.030 0.000 1.289 55 I HN 0.966 nan 8.210 nan 0.000 0.436 56 S N 3.129 118.832 115.700 0.006 0.000 2.549 56 S HA 0.414 4.884 4.470 0.000 0.000 0.286 56 S C 1.093 175.695 174.600 0.002 0.000 1.314 56 S CA 0.349 58.554 58.200 0.009 0.000 1.062 56 S CB 0.987 64.192 63.200 0.009 0.000 0.865 56 S HN 1.368 nan 8.310 nan 0.000 0.498 57 G N 1.605 110.410 108.800 0.008 0.000 2.176 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 57 G C -0.066 174.836 174.900 0.003 0.000 0.986 57 G CA 0.011 45.114 45.100 0.005 0.000 0.643 57 G HN 0.698 nan 8.290 nan 0.000 0.522 58 I N 1.821 122.394 120.570 0.004 0.000 2.339 58 I HA 0.338 4.508 4.170 0.000 0.000 0.290 58 I C -1.843 174.329 176.117 0.091 0.000 0.994 58 I CA -2.831 58.470 61.300 0.001 0.000 1.191 58 I CB 0.800 38.758 38.000 -0.070 0.000 1.343 58 I HN -0.160 nan 8.210 nan 0.000 0.458 59 P HA -0.065 nan 4.420 nan 0.000 0.261 59 P C 1.055 178.488 177.300 0.221 0.000 1.158 59 P CA 0.392 63.617 63.100 0.209 0.000 0.758 59 P CB 0.489 32.366 31.700 0.295 0.000 0.763 60 S N 3.986 119.758 115.700 0.120 0.000 2.493 60 S HA -0.206 4.264 4.470 0.000 0.000 0.243 60 S C 1.449 176.093 174.600 0.073 0.000 0.991 60 S CA 0.601 58.855 58.200 0.090 0.000 0.957 60 S CB -0.545 62.685 63.200 0.050 0.000 0.756 60 S HN 0.557 nan 8.310 nan 0.000 0.521 61 R N -0.277 120.250 120.500 0.045 0.000 2.235 61 R HA 0.126 4.466 4.340 0.000 0.000 0.213 61 R C -0.399 175.823 176.300 -0.130 0.000 1.059 61 R CA 0.266 56.324 56.100 -0.072 0.000 0.997 61 R CB -0.645 29.563 30.300 -0.154 0.000 0.884 61 R HN 0.439 nan 8.270 nan 0.000 0.462 62 F N 2.650 122.599 119.950 -0.002 0.000 2.424 62 F HA 0.181 4.708 4.527 0.000 0.000 0.356 62 F C 0.640 176.421 175.800 -0.031 0.000 1.110 62 F CA 0.040 58.029 58.000 -0.017 0.000 1.161 62 F CB 1.316 40.316 39.000 0.000 0.000 1.115 62 F HN 0.073 nan 8.300 nan 0.000 0.507 63 S N 2.080 117.842 115.700 0.103 0.000 2.588 63 S HA 0.951 5.421 4.470 0.000 0.000 0.275 63 S C -0.641 173.957 174.600 -0.005 0.000 1.130 63 S CA -0.732 57.499 58.200 0.052 0.000 0.855 63 S CB 1.884 65.098 63.200 0.022 0.000 1.116 63 S HN 0.858 nan 8.310 nan 0.000 0.472 64 G N 0.175 108.988 108.800 0.022 0.000 2.574 64 G HA2 0.786 4.746 3.960 0.000 0.000 0.299 64 G HA3 0.786 4.746 3.960 0.000 0.000 0.299 64 G C -0.824 174.136 174.900 0.100 0.000 1.298 64 G CA -0.395 44.718 45.100 0.023 0.000 0.952 64 G HN 1.719 nan 8.290 nan 0.000 0.477 65 S N -1.280 114.507 115.700 0.145 0.000 2.615 65 S HA 0.951 5.421 4.470 0.000 0.000 0.269 65 S C -0.140 174.563 174.600 0.171 0.000 1.161 65 S CA 0.171 58.453 58.200 0.135 0.000 0.817 65 S CB 1.614 64.850 63.200 0.059 0.000 1.131 65 S HN 2.720 nan 8.310 nan 0.000 0.467 66 G N -0.048 108.792 108.800 0.066 0.000 2.392 66 G HA2 0.475 4.435 3.960 0.000 0.000 0.677 66 G HA3 0.475 4.435 3.960 0.000 0.000 0.677 66 G C -0.626 174.151 174.900 -0.204 0.000 1.334 66 G CA 0.169 45.180 45.100 -0.147 0.000 0.961 66 G HN 2.476 nan 8.290 nan 0.000 0.616 67 S N -1.092 114.291 115.700 -0.528 0.000 2.565 67 S HA 0.906 5.376 4.470 0.000 0.000 0.274 67 S C 0.979 175.363 174.600 -0.360 0.000 1.144 67 S CA 0.772 58.813 58.200 -0.266 0.000 0.849 67 S CB 1.287 64.467 63.200 -0.034 0.000 1.103 67 S HN 3.135 nan 8.310 nan 0.000 0.455 68 G N 1.830 110.596 108.800 -0.056 0.000 4.886 68 G HA2 -0.323 3.637 3.960 0.000 0.000 0.305 68 G HA3 -0.323 3.637 3.960 0.000 0.000 0.305 68 G C 0.885 175.814 174.900 0.049 0.000 1.483 68 G CA 1.397 46.495 45.100 -0.004 0.000 1.029 68 G HN 2.326 nan 8.290 nan 0.000 0.746 69 T N -2.743 111.745 114.554 -0.109 0.000 3.041 69 T HA 0.418 4.768 4.350 0.000 0.000 0.276 69 T C -0.131 174.523 174.700 -0.077 0.000 0.948 69 T CA 0.980 63.096 62.100 0.027 0.000 0.885 69 T CB 0.920 69.805 68.868 0.027 0.000 1.175 69 T HN 0.455 nan 8.240 nan 0.000 0.529 70 D N 0.891 121.025 120.400 -0.444 0.000 2.502 70 D HA 0.598 5.238 4.640 0.000 0.000 0.249 70 D C -1.420 174.447 176.300 -0.722 0.000 1.092 70 D CA -0.224 53.571 54.000 -0.342 0.000 0.839 70 D CB 1.759 42.453 40.800 -0.177 0.000 1.264 70 D HN 0.225 nan 8.370 nan 0.000 0.511 71 F N 0.071 120.097 119.950 0.127 0.000 2.588 71 F HA 0.432 4.960 4.527 0.000 0.000 0.310 71 F C 0.251 176.233 175.800 0.302 0.000 1.082 71 F CA -0.620 57.510 58.000 0.217 0.000 0.929 71 F CB 2.406 41.558 39.000 0.254 0.000 1.254 71 F HN -0.085 nan 8.300 nan 0.000 0.455 72 T N 3.149 117.945 114.554 0.404 0.000 2.921 72 T HA 0.517 4.867 4.350 0.000 0.000 0.297 72 T C -1.587 173.077 174.700 -0.060 0.000 1.013 72 T CA -0.470 61.741 62.100 0.186 0.000 0.990 72 T CB 1.770 70.674 68.868 0.061 0.000 1.023 72 T HN 0.457 nan 8.240 nan 0.000 0.447 73 L N 2.752 123.704 121.223 -0.452 0.000 2.282 73 L HA 0.794 5.134 4.340 0.000 0.000 0.288 73 L C -0.431 176.279 176.870 -0.267 0.000 1.033 73 L CA 0.218 54.610 54.840 -0.746 0.000 0.807 73 L CB 1.306 42.368 42.059 -1.661 0.000 1.209 73 L HN 0.616 nan 8.230 nan 0.000 0.423 74 S N 5.237 120.831 115.700 -0.177 0.000 2.566 74 S HA 0.785 5.255 4.470 0.000 0.000 0.298 74 S C -0.780 173.729 174.600 -0.152 0.000 1.083 74 S CA -0.453 57.665 58.200 -0.136 0.000 0.978 74 S CB 1.474 64.605 63.200 -0.116 0.000 1.073 74 S HN 0.524 nan 8.310 nan 0.000 0.491 75 I N 2.702 123.146 120.570 -0.210 0.000 2.500 75 I HA 0.321 4.491 4.170 0.000 0.000 0.286 75 I C -1.047 174.920 176.117 -0.249 0.000 1.063 75 I CA -0.767 60.330 61.300 -0.338 0.000 1.062 75 I CB 1.872 39.593 38.000 -0.464 0.000 1.223 75 I HN 0.437 nan 8.210 nan 0.000 0.435 76 N N 2.953 121.524 118.700 -0.215 0.000 2.530 76 N HA 0.218 4.958 4.740 0.000 0.000 0.277 76 N C 0.280 175.706 175.510 -0.140 0.000 1.168 76 N CA -0.032 52.930 53.050 -0.147 0.000 0.979 76 N CB 0.919 39.343 38.487 -0.105 0.000 1.141 76 N HN 0.625 nan 8.380 nan 0.000 0.459 77 S N 0.101 115.739 115.700 -0.104 0.000 3.356 77 S HA -0.154 4.316 4.470 0.000 0.000 0.376 77 S C -0.209 174.335 174.600 -0.093 0.000 0.924 77 S CA -0.394 57.756 58.200 -0.084 0.000 1.316 77 S CB -1.115 62.046 63.200 -0.065 0.000 0.922 77 S HN 0.373 nan 8.310 nan 0.000 0.553 78 V N 4.394 124.251 119.914 -0.095 0.000 2.673 78 V HA 0.260 4.380 4.120 0.000 0.000 0.303 78 V C 0.722 176.788 176.094 -0.046 0.000 1.046 78 V CA 1.085 63.337 62.300 -0.079 0.000 1.126 78 V CB 0.617 32.403 31.823 -0.062 0.000 0.934 78 V HN 0.806 nan 8.190 nan 0.000 0.487 79 E N 2.401 122.586 120.200 -0.025 0.000 2.393 79 E HA 0.455 4.805 4.350 0.000 0.000 0.273 79 E C 0.399 177.004 176.600 0.008 0.000 0.918 79 E CA -0.652 55.740 56.400 -0.013 0.000 0.773 79 E CB 1.663 31.356 29.700 -0.012 0.000 1.275 79 E HN 0.278 nan 8.360 nan 0.000 0.451 80 S N 0.658 116.354 115.700 -0.007 0.000 2.428 80 S HA -0.283 4.187 4.470 0.000 0.000 0.240 80 S C 1.365 175.971 174.600 0.010 0.000 1.036 80 S CA 2.103 60.297 58.200 -0.009 0.000 1.009 80 S CB -0.550 62.631 63.200 -0.031 0.000 0.803 80 S HN 0.718 nan 8.310 nan 0.000 0.486 81 E N 0.574 120.790 120.200 0.026 0.000 2.502 81 E HA -0.023 4.327 4.350 0.000 0.000 0.194 81 E C 0.400 177.050 176.600 0.084 0.000 1.062 81 E CA 0.560 56.984 56.400 0.040 0.000 0.867 81 E CB -0.032 29.694 29.700 0.044 0.000 0.888 81 E HN 0.284 nan 8.360 nan 0.000 0.510 82 D N 0.981 121.447 120.400 0.111 0.000 2.339 82 D HA 0.118 4.758 4.640 0.000 0.000 0.217 82 D C 0.255 176.673 176.300 0.196 0.000 1.050 82 D CA 0.123 54.246 54.000 0.204 0.000 0.856 82 D CB 0.240 41.156 40.800 0.193 0.000 0.922 82 D HN 0.300 nan 8.370 nan 0.000 0.518 83 I N 1.613 122.248 120.570 0.108 0.000 2.471 83 I HA 0.244 4.414 4.170 0.000 0.000 0.294 83 I C 0.581 176.723 176.117 0.041 0.000 1.123 83 I CA 0.005 61.359 61.300 0.090 0.000 1.336 83 I CB 0.119 38.138 38.000 0.033 0.000 1.430 83 I HN -0.106 nan 8.210 nan 0.000 0.533 84 A N 5.773 128.614 122.820 0.034 0.000 2.552 84 A HA 0.434 4.754 4.320 0.000 0.000 0.308 84 A C -1.365 176.167 177.584 -0.086 0.000 1.114 84 A CA -0.857 51.147 52.037 -0.054 0.000 0.610 84 A CB 0.849 19.762 19.000 -0.145 0.000 1.402 84 A HN 0.602 nan 8.150 nan 0.000 0.563 85 N N -0.301 118.339 118.700 -0.100 0.000 2.438 85 N HA 0.579 5.319 4.740 0.000 0.000 0.282 85 N C -1.679 173.748 175.510 -0.138 0.000 1.037 85 N CA -0.024 53.020 53.050 -0.010 0.000 0.942 85 N CB 0.967 39.590 38.487 0.226 0.000 1.136 85 N HN 0.491 nan 8.380 nan 0.000 0.481 86 Y N 1.446 121.705 120.300 -0.069 0.000 2.420 86 Y HA 0.454 5.004 4.550 0.000 0.000 0.334 86 Y C -0.677 175.136 175.900 -0.146 0.000 1.094 86 Y CA -0.415 57.638 58.100 -0.078 0.000 1.126 86 Y CB 1.041 39.200 38.460 -0.501 0.000 1.217 86 Y HN 0.424 nan 8.280 nan 0.000 0.462 87 Y N 0.163 120.671 120.300 0.346 0.000 2.571 87 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 87 Y C -0.544 175.453 175.900 0.161 0.000 1.076 87 Y CA -1.620 56.625 58.100 0.242 0.000 1.029 87 Y CB 1.531 40.076 38.460 0.143 0.000 1.308 87 Y HN 0.770 nan 8.280 nan 0.000 0.461 88 c N 1.119 119.727 118.600 0.013 0.000 2.529 88 c HA 0.885 5.455 4.570 0.000 0.000 0.329 88 c C -0.876 173.120 174.090 -0.157 0.000 1.194 88 c CA -0.675 55.345 56.329 -0.515 0.000 1.779 88 c CB 1.692 43.550 42.510 -1.087 0.000 2.322 88 c HN 0.844 nan 8.230 nan 0.000 0.500 89 Q N 1.697 121.301 119.800 -0.327 0.000 2.284 89 Q HA 0.481 4.821 4.340 0.000 0.000 0.269 89 Q C -1.657 174.022 176.000 -0.536 0.000 1.026 89 Q CA 0.009 55.582 55.803 -0.384 0.000 0.831 89 Q CB 2.407 30.974 28.738 -0.285 0.000 1.322 89 Q HN 1.002 nan 8.270 nan 0.000 0.419 90 Q N 0.842 120.330 119.800 -0.521 0.000 2.309 90 Q HA 0.571 4.911 4.340 0.000 0.000 0.264 90 Q C -0.562 175.136 176.000 -0.503 0.000 1.008 90 Q CA -0.451 55.039 55.803 -0.523 0.000 0.853 90 Q CB 1.884 30.393 28.738 -0.382 0.000 1.314 90 Q HN 0.514 nan 8.270 nan 0.000 0.448 91 S N 0.745 116.133 115.700 -0.520 0.000 2.754 91 S HA 0.175 4.645 4.470 0.000 0.000 0.247 91 S C 0.370 174.928 174.600 -0.069 0.000 1.031 91 S CA -0.182 57.699 58.200 -0.532 0.000 1.014 91 S CB -0.217 62.516 63.200 -0.778 0.000 0.918 91 S HN 0.668 nan 8.310 nan 0.000 0.519 92 N N 2.112 120.778 118.700 -0.058 0.000 2.250 92 N HA 0.098 4.838 4.740 0.000 0.000 0.181 92 N C 0.299 175.874 175.510 0.109 0.000 1.017 92 N CA 0.876 53.945 53.050 0.031 0.000 0.866 92 N CB 0.181 38.667 38.487 -0.001 0.000 0.985 92 N HN 0.447 nan 8.380 nan 0.000 0.429 93 R N -1.607 118.968 120.500 0.125 0.000 2.698 93 R HA 0.195 4.535 4.340 0.000 0.000 0.275 93 R C -1.669 174.751 176.300 0.199 0.000 1.001 93 R CA -0.850 55.348 56.100 0.163 0.000 0.896 93 R CB 1.096 31.462 30.300 0.109 0.000 1.218 93 R HN 0.101 nan 8.270 nan 0.000 0.462 94 W N 5.431 126.755 121.300 0.040 0.000 2.216 94 W HA 0.230 4.890 4.660 0.000 0.000 0.326 94 W C -1.738 174.766 176.519 -0.024 0.000 1.319 94 W CA -0.579 56.747 57.345 -0.031 0.000 1.213 94 W CB 0.646 30.059 29.460 -0.078 0.000 1.171 94 W HN 0.377 nan 8.180 nan 0.000 0.557 95 P HA 0.293 nan 4.420 nan 0.000 0.283 95 P C -0.791 176.197 177.300 -0.520 0.000 1.271 95 P CA -0.450 61.804 63.100 -1.410 0.000 0.841 95 P CB 0.941 31.631 31.700 -1.684 0.000 1.122 96 F N 0.405 120.016 119.950 -0.566 0.000 2.589 96 F HA 0.159 4.686 4.527 0.000 0.000 0.352 96 F C 1.441 176.971 175.800 -0.450 0.000 1.168 96 F CA 0.314 58.059 58.000 -0.425 0.000 1.353 96 F CB 0.630 39.389 39.000 -0.402 0.000 1.116 96 F HN 0.351 nan 8.300 nan 0.000 0.608 97 T N -0.777 113.614 114.554 -0.273 0.000 2.864 97 T HA 0.632 4.982 4.350 0.000 0.000 0.299 97 T C -1.115 173.346 174.700 -0.398 0.000 1.166 97 T CA -0.911 61.031 62.100 -0.263 0.000 1.007 97 T CB 1.935 70.722 68.868 -0.135 0.000 1.219 97 T HN 0.256 nan 8.240 nan 0.000 0.506 98 F N -0.090 119.822 119.950 -0.063 0.000 2.556 98 F HA 0.739 5.266 4.527 0.000 0.000 0.327 98 F C 1.149 176.949 175.800 -0.001 0.000 1.059 98 F CA -0.540 57.435 58.000 -0.040 0.000 0.953 98 F CB 1.819 40.800 39.000 -0.032 0.000 1.227 98 F HN 1.035 nan 8.300 nan 0.000 0.478 99 G N -0.295 108.666 108.800 0.269 0.000 2.599 99 G HA2 0.354 4.314 3.960 0.000 0.000 0.264 99 G HA3 0.354 4.314 3.960 0.000 0.000 0.264 99 G C 0.447 175.494 174.900 0.245 0.000 1.200 99 G CA -0.225 44.970 45.100 0.159 0.000 0.896 99 G HN 0.714 nan 8.290 nan 0.000 0.536 100 S N -0.925 114.856 115.700 0.135 0.000 2.603 100 S HA 0.402 4.872 4.470 0.000 0.000 0.220 100 S C 1.263 175.878 174.600 0.026 0.000 0.967 100 S CA 0.462 58.746 58.200 0.140 0.000 0.920 100 S CB -0.585 62.665 63.200 0.083 0.000 0.773 100 S HN 2.280 nan 8.310 nan 0.000 0.529 101 G N -0.133 108.497 108.800 -0.284 0.000 2.712 101 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 101 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 101 G C -0.678 174.006 174.900 -0.360 0.000 1.321 101 G CA -0.541 43.949 45.100 -1.017 0.000 0.813 101 G HN 0.537 nan 8.290 nan 0.000 0.599 102 T N 1.056 115.460 114.554 -0.250 0.000 2.991 102 T HA 0.510 4.860 4.350 0.000 0.000 0.303 102 T C -0.057 174.767 174.700 0.206 0.000 1.015 102 T CA -0.645 61.511 62.100 0.094 0.000 1.007 102 T CB 1.788 70.859 68.868 0.339 0.000 1.034 102 T HN 0.743 nan 8.240 nan 0.000 0.446 103 K N 3.162 123.681 120.400 0.199 0.000 2.276 103 K HA 0.499 4.820 4.320 0.000 0.000 0.285 103 K C -0.549 176.248 176.600 0.328 0.000 1.062 103 K CA -0.779 55.644 56.287 0.227 0.000 0.918 103 K CB 0.521 33.108 32.500 0.146 0.000 1.055 103 K HN 0.353 nan 8.250 nan 0.000 0.477 104 L N 3.879 125.360 121.223 0.430 0.000 2.326 104 L HA 0.321 4.661 4.340 0.000 0.000 0.278 104 L C -0.785 176.229 176.870 0.239 0.000 1.092 104 L CA 0.445 55.539 54.840 0.424 0.000 0.810 104 L CB 1.086 43.547 42.059 0.670 0.000 1.153 104 L HN 0.786 nan 8.230 nan 0.000 0.439 105 E N 5.080 125.382 120.200 0.170 0.000 2.263 105 E HA 0.432 4.782 4.350 0.000 0.000 0.268 105 E C -1.379 175.291 176.600 0.117 0.000 0.884 105 E CA -0.587 55.902 56.400 0.148 0.000 0.766 105 E CB 1.301 31.097 29.700 0.160 0.000 1.196 105 E HN 0.672 nan 8.360 nan 0.000 0.416 106 I N 2.915 123.550 120.570 0.108 0.000 2.664 106 I HA 0.366 4.536 4.170 0.000 0.000 0.308 106 I C -0.097 176.075 176.117 0.091 0.000 0.984 106 I CA -0.830 60.507 61.300 0.061 0.000 1.213 106 I CB 1.459 39.464 38.000 0.008 0.000 1.379 106 I HN 0.345 nan 8.210 nan 0.000 0.501 107 K N 4.448 124.866 120.400 0.030 0.000 2.535 107 K HA 0.419 4.739 4.320 0.000 0.000 0.253 107 K C -0.917 175.596 176.600 -0.145 0.000 0.953 107 K CA -0.712 55.594 56.287 0.032 0.000 0.863 107 K CB 1.833 34.407 32.500 0.124 0.000 1.111 107 K HN 0.559 nan 8.250 nan 0.000 0.431 108 R N 0.850 121.073 120.500 -0.462 0.000 2.944 108 R HA 0.744 5.084 4.340 0.000 0.000 0.233 108 R C -0.296 175.832 176.300 -0.287 0.000 1.346 108 R CA -1.000 54.886 56.100 -0.357 0.000 1.082 108 R CB 0.456 30.524 30.300 -0.386 0.000 1.434 108 R HN 0.386 nan 8.270 nan 0.000 0.510 109 A N 0.909 123.647 122.820 -0.137 0.000 2.406 109 A HA 0.145 4.465 4.320 0.000 0.000 0.243 109 A C -0.679 176.946 177.584 0.069 0.000 1.082 109 A CA -0.321 51.710 52.037 -0.010 0.000 0.786 109 A CB -0.199 18.803 19.000 0.002 0.000 1.029 109 A HN 0.711 nan 8.150 nan 0.000 0.495 110 D N 0.233 120.745 120.400 0.187 0.000 2.423 110 D HA 0.455 5.095 4.640 0.000 0.000 0.238 110 D C 0.074 176.502 176.300 0.214 0.000 1.142 110 D CA 1.339 55.523 54.000 0.306 0.000 0.884 110 D CB 0.808 41.764 40.800 0.260 0.000 1.199 110 D HN 0.750 nan 8.370 nan 0.000 0.438 111 A N 0.863 123.837 122.820 0.257 0.000 2.398 111 A HA 0.697 5.017 4.320 0.000 0.000 0.301 111 A C -0.477 177.134 177.584 0.045 0.000 1.041 111 A CA -0.763 51.362 52.037 0.147 0.000 0.711 111 A CB 1.390 20.487 19.000 0.161 0.000 1.240 111 A HN 0.568 nan 8.150 nan 0.000 0.420 112 A N 4.044 126.857 122.820 -0.011 0.000 2.388 112 A HA 0.724 5.044 4.320 0.000 0.000 0.257 112 A C -2.209 175.343 177.584 -0.054 0.000 1.095 112 A CA -1.334 50.630 52.037 -0.123 0.000 0.791 112 A CB -0.238 18.736 19.000 -0.042 0.000 1.029 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.192 nan 4.420 nan 0.000 0.274 113 P C -0.478 176.864 177.300 0.070 0.000 1.231 113 P CA 0.008 63.163 63.100 0.092 0.000 0.790 113 P CB 0.735 32.433 31.700 -0.003 0.000 0.951 114 T N 1.894 116.523 114.554 0.125 0.000 2.781 114 T HA 0.298 4.648 4.350 0.000 0.000 0.305 114 T C 0.237 175.007 174.700 0.118 0.000 1.001 114 T CA -0.295 61.861 62.100 0.095 0.000 0.950 114 T CB 0.061 68.986 68.868 0.096 0.000 0.955 114 T HN 0.079 nan 8.240 nan 0.000 0.471 115 V N 3.251 123.206 119.914 0.069 0.000 2.743 115 V HA 0.698 4.818 4.120 0.000 0.000 0.301 115 V C 0.257 176.381 176.094 0.050 0.000 1.057 115 V CA -0.643 61.696 62.300 0.065 0.000 1.006 115 V CB 1.717 33.536 31.823 -0.007 0.000 1.024 115 V HN 0.902 nan 8.190 nan 0.000 0.473 116 S N 3.086 118.821 115.700 0.059 0.000 2.566 116 S HA 0.608 5.078 4.470 0.000 0.000 0.273 116 S C -0.825 173.655 174.600 -0.200 0.000 1.157 116 S CA -0.380 57.771 58.200 -0.082 0.000 0.938 116 S CB 1.775 65.028 63.200 0.089 0.000 1.087 116 S HN 0.703 nan 8.310 nan 0.000 0.474 117 I N 2.421 122.738 120.570 -0.422 0.000 2.562 117 I HA 0.726 4.896 4.170 0.000 0.000 0.301 117 I C -1.878 173.834 176.117 -0.675 0.000 1.003 117 I CA -1.090 60.042 61.300 -0.280 0.000 1.127 117 I CB 1.068 39.049 38.000 -0.031 0.000 1.304 117 I HN 0.609 nan 8.210 nan 0.000 0.446 118 F N 6.259 126.131 119.950 -0.129 0.000 2.536 118 F HA 0.490 5.017 4.527 0.000 0.000 0.322 118 F C -2.368 173.222 175.800 -0.351 0.000 1.144 118 F CA -2.110 55.735 58.000 -0.257 0.000 0.924 118 F CB 1.423 40.271 39.000 -0.253 0.000 1.181 118 F HN 0.224 nan 8.300 nan 0.000 0.438 119 P HA 0.136 nan 4.420 nan 0.000 0.271 119 P C -2.378 174.777 177.300 -0.241 0.000 1.218 119 P CA -0.923 61.802 63.100 -0.625 0.000 0.780 119 P CB 0.052 31.229 31.700 -0.871 0.000 0.901 120 P HA -0.023 nan 4.420 nan 0.000 0.268 120 P C -0.209 177.009 177.300 -0.137 0.000 1.208 120 P CA 0.162 63.116 63.100 -0.244 0.000 0.777 120 P CB 0.321 31.756 31.700 -0.442 0.000 0.875 121 S N 0.556 116.192 115.700 -0.106 0.000 2.603 121 S HA 0.151 4.621 4.470 0.000 0.000 0.268 121 S C 1.447 176.028 174.600 -0.032 0.000 1.317 121 S CA -0.372 57.792 58.200 -0.059 0.000 1.012 121 S CB 0.431 63.597 63.200 -0.057 0.000 0.926 121 S HN 0.397 nan 8.310 nan 0.000 0.539 122 S N 1.785 117.479 115.700 -0.011 0.000 2.351 122 S HA -0.166 4.304 4.470 0.000 0.000 0.220 122 S C 1.804 176.403 174.600 -0.001 0.000 1.035 122 S CA 1.949 60.152 58.200 0.006 0.000 1.031 122 S CB -0.812 62.393 63.200 0.009 0.000 0.928 122 S HN 0.880 nan 8.310 nan 0.000 0.433 123 E N 1.314 121.507 120.200 -0.010 0.000 2.097 123 E HA -0.237 4.113 4.350 0.000 0.000 0.196 123 E C 2.143 178.732 176.600 -0.018 0.000 1.000 123 E CA 1.450 57.842 56.400 -0.013 0.000 0.804 123 E CB -0.308 29.382 29.700 -0.017 0.000 0.740 123 E HN 0.625 nan 8.360 nan 0.000 0.454 124 Q N 0.461 120.242 119.800 -0.031 0.000 2.016 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 124 Q C 2.199 178.180 176.000 -0.031 0.000 0.978 124 Q CA 1.174 56.952 55.803 -0.042 0.000 0.833 124 Q CB -0.172 28.523 28.738 -0.071 0.000 0.895 124 Q HN 0.318 nan 8.270 nan 0.000 0.427 125 L N 0.440 121.650 121.223 -0.022 0.000 2.089 125 L HA -0.241 4.099 4.340 0.000 0.000 0.213 125 L C 2.435 179.315 176.870 0.017 0.000 1.079 125 L CA 1.721 56.568 54.840 0.011 0.000 0.758 125 L CB -0.685 41.405 42.059 0.052 0.000 0.891 125 L HN 0.347 nan 8.230 nan 0.000 0.433 126 T N -1.357 113.203 114.554 0.010 0.000 2.897 126 T HA -0.153 4.197 4.350 0.000 0.000 0.271 126 T C 1.760 176.463 174.700 0.005 0.000 1.084 126 T CA 1.520 63.626 62.100 0.010 0.000 1.123 126 T CB -0.121 68.750 68.868 0.005 0.000 0.865 126 T HN 0.292 nan 8.240 nan 0.000 0.496 127 S N -0.057 115.642 115.700 -0.003 0.000 2.605 127 S HA 0.388 4.858 4.470 0.000 0.000 0.217 127 S C 1.615 176.214 174.600 -0.002 0.000 0.958 127 S CA 0.262 58.459 58.200 -0.006 0.000 0.919 127 S CB 0.125 63.316 63.200 -0.015 0.000 0.780 127 S HN 0.722 nan 8.310 nan 0.000 0.507 128 G N 1.174 109.978 108.800 0.006 0.000 2.176 128 G HA2 -0.129 3.831 3.960 0.000 0.000 0.252 128 G HA3 -0.129 3.831 3.960 0.000 0.000 0.252 128 G C 0.137 175.040 174.900 0.006 0.000 1.024 128 G CA -0.077 45.032 45.100 0.015 0.000 0.755 128 G HN 0.853 nan 8.290 nan 0.000 0.507 129 G N -1.397 107.395 108.800 -0.014 0.000 2.571 129 G HA2 0.922 4.882 3.960 0.000 0.000 0.304 129 G HA3 0.922 4.882 3.960 0.000 0.000 0.304 129 G C -0.585 174.262 174.900 -0.088 0.000 1.314 129 G CA -0.022 45.053 45.100 -0.042 0.000 0.975 129 G HN 1.682 nan 8.290 nan 0.000 0.485 130 A N 0.909 123.640 122.820 -0.148 0.000 2.414 130 A HA 0.748 5.068 4.320 0.000 0.000 0.286 130 A C -0.365 177.016 177.584 -0.339 0.000 1.073 130 A CA -0.533 51.314 52.037 -0.317 0.000 0.727 130 A CB 1.407 20.087 19.000 -0.533 0.000 1.215 130 A HN 0.803 nan 8.150 nan 0.000 0.430 131 S N 1.407 116.924 115.700 -0.305 0.000 2.566 131 S HA 0.467 4.937 4.470 0.000 0.000 0.324 131 S C -0.273 174.170 174.600 -0.263 0.000 1.081 131 S CA -0.475 57.569 58.200 -0.260 0.000 1.105 131 S CB 1.297 64.389 63.200 -0.180 0.000 0.981 131 S HN 0.597 nan 8.310 nan 0.000 0.464 132 V N 4.599 124.345 119.914 -0.280 0.000 2.385 132 V HA 0.305 4.425 4.120 0.000 0.000 0.269 132 V C 0.095 176.185 176.094 -0.007 0.000 1.043 132 V CA -0.492 61.731 62.300 -0.128 0.000 0.906 132 V CB 0.973 32.739 31.823 -0.096 0.000 0.995 132 V HN 0.654 nan 8.190 nan 0.000 0.467 133 V N 4.355 124.306 119.914 0.062 0.000 2.532 133 V HA 0.454 4.574 4.120 0.000 0.000 0.295 133 V C -0.005 176.192 176.094 0.172 0.000 1.041 133 V CA -0.453 61.867 62.300 0.034 0.000 0.926 133 V CB 1.742 33.413 31.823 -0.254 0.000 0.992 133 V HN 0.976 nan 8.190 nan 0.000 0.457 134 c N 6.047 124.731 118.600 0.139 0.000 2.432 134 c HA 0.703 5.273 4.570 0.000 0.000 0.334 134 c C -1.035 173.131 174.090 0.127 0.000 1.155 134 c CA -0.662 55.737 56.329 0.116 0.000 1.335 134 c CB -0.100 42.458 42.510 0.081 0.000 1.964 134 c HN 0.653 nan 8.230 nan 0.000 0.444 135 F N 6.366 126.455 119.950 0.231 0.000 2.420 135 F HA 0.665 5.192 4.527 0.000 0.000 0.342 135 F C 0.040 175.923 175.800 0.139 0.000 1.113 135 F CA -1.219 56.888 58.000 0.178 0.000 1.059 135 F CB 1.396 40.524 39.000 0.213 0.000 1.128 135 F HN 0.232 nan 8.300 nan 0.000 0.475 136 L N 4.195 125.639 121.223 0.367 0.000 2.318 136 L HA 0.414 4.754 4.340 0.000 0.000 0.277 136 L C -0.519 176.624 176.870 0.456 0.000 1.008 136 L CA -0.370 54.656 54.840 0.309 0.000 0.846 136 L CB 0.818 42.979 42.059 0.171 0.000 1.220 136 L HN 0.659 nan 8.230 nan 0.000 0.423 137 N N 3.218 122.127 118.700 0.348 0.000 2.362 137 N HA 0.369 5.109 4.740 0.000 0.000 0.299 137 N C -0.180 175.441 175.510 0.186 0.000 1.170 137 N CA -0.885 52.287 53.050 0.203 0.000 0.825 137 N CB 1.292 39.825 38.487 0.078 0.000 1.299 137 N HN 0.412 nan 8.380 nan 0.000 0.502 138 N N 0.806 119.507 118.700 0.001 0.000 2.707 138 N HA -0.201 4.539 4.740 0.000 0.000 0.253 138 N C -1.327 174.228 175.510 0.076 0.000 0.998 138 N CA 1.080 54.117 53.050 -0.021 0.000 0.751 138 N CB -1.284 37.210 38.487 0.012 0.000 0.920 138 N HN 0.388 nan 8.380 nan 0.000 0.539 139 F N -1.388 118.648 119.950 0.142 0.000 2.522 139 F HA 0.780 5.307 4.527 0.000 0.000 0.324 139 F C -0.369 175.627 175.800 0.327 0.000 1.077 139 F CA -1.441 56.631 58.000 0.119 0.000 0.944 139 F CB 1.248 40.237 39.000 -0.018 0.000 1.175 139 F HN 0.002 nan 8.300 nan 0.000 0.468 140 Y N 3.285 123.850 120.300 0.441 0.000 2.544 140 Y HA 0.552 5.102 4.550 0.000 0.000 0.342 140 Y C -2.818 173.354 175.900 0.454 0.000 1.062 140 Y CA -2.582 55.787 58.100 0.448 0.000 1.023 140 Y CB 2.461 41.094 38.460 0.289 0.000 1.308 140 Y HN 0.550 nan 8.280 nan 0.000 0.457 141 P HA -0.039 nan 4.420 nan 0.000 0.273 141 P C -0.459 176.733 177.300 -0.180 0.000 1.252 141 P CA 0.306 62.992 63.100 -0.691 0.000 0.809 141 P CB 0.772 32.175 31.700 -0.494 0.000 1.017 142 K N -0.969 119.114 120.400 -0.528 0.000 2.486 142 K HA 0.066 4.386 4.320 0.000 0.000 0.194 142 K C -0.018 176.584 176.600 0.004 0.000 1.033 142 K CA 0.506 56.568 56.287 -0.376 0.000 1.004 142 K CB -0.218 31.561 32.500 -1.201 0.000 0.798 142 K HN 0.269 nan 8.250 nan 0.000 0.495 143 D N 2.026 122.352 120.400 -0.123 0.000 2.325 143 D HA 0.225 4.866 4.640 0.000 0.000 0.251 143 D C -0.565 175.661 176.300 -0.124 0.000 1.196 143 D CA 0.194 54.124 54.000 -0.117 0.000 0.866 143 D CB 1.196 41.888 40.800 -0.181 0.000 1.101 143 D HN 0.218 nan 8.370 nan 0.000 0.476 144 I N 1.758 122.314 120.570 -0.023 0.000 3.006 144 I HA 0.236 4.406 4.170 0.000 0.000 0.306 144 I C -1.583 174.548 176.117 0.024 0.000 1.250 144 I CA -0.780 60.469 61.300 -0.085 0.000 0.996 144 I CB 2.467 40.267 38.000 -0.333 0.000 1.261 144 I HN 0.117 nan 8.210 nan 0.000 0.442 145 N N 4.489 123.181 118.700 -0.015 0.000 2.296 145 N HA 0.433 5.173 4.740 0.000 0.000 0.294 145 N C -1.567 173.937 175.510 -0.010 0.000 1.033 145 N CA -0.306 52.760 53.050 0.026 0.000 0.839 145 N CB 2.992 41.486 38.487 0.013 0.000 1.395 145 N HN 0.288 nan 8.380 nan 0.000 0.479 146 V N 1.962 121.885 119.914 0.016 0.000 2.459 146 V HA 0.469 4.589 4.120 0.000 0.000 0.295 146 V C -0.521 175.553 176.094 -0.033 0.000 1.029 146 V CA -0.480 61.788 62.300 -0.053 0.000 0.874 146 V CB 1.560 33.364 31.823 -0.033 0.000 0.985 146 V HN 0.589 nan 8.190 nan 0.000 0.438 147 K N 5.330 125.644 120.400 -0.144 0.000 2.371 147 K HA 0.505 4.825 4.320 0.000 0.000 0.251 147 K C -1.985 174.496 176.600 -0.199 0.000 0.934 147 K CA -0.678 55.572 56.287 -0.062 0.000 0.798 147 K CB 1.810 34.288 32.500 -0.036 0.000 1.204 147 K HN 0.685 nan 8.250 nan 0.000 0.427 148 W N 2.543 123.850 121.300 0.012 0.000 2.666 148 W HA 0.467 5.127 4.660 0.000 0.000 0.334 148 W C -0.603 175.910 176.519 -0.010 0.000 1.051 148 W CA -0.548 56.805 57.345 0.014 0.000 1.224 148 W CB 1.843 31.320 29.460 0.029 0.000 1.405 148 W HN 0.342 nan 8.180 nan 0.000 0.513 149 K N 3.326 123.856 120.400 0.217 0.000 2.468 149 K HA 0.612 4.932 4.320 0.000 0.000 0.252 149 K C -1.188 175.417 176.600 0.008 0.000 0.932 149 K CA -0.812 55.519 56.287 0.073 0.000 0.794 149 K CB 2.427 34.930 32.500 0.005 0.000 1.241 149 K HN 0.343 nan 8.250 nan 0.000 0.428 150 I N 2.699 123.195 120.570 -0.123 0.000 2.411 150 I HA 0.147 4.317 4.170 0.000 0.000 0.284 150 I C -0.632 175.313 176.117 -0.286 0.000 1.012 150 I CA -0.454 60.626 61.300 -0.367 0.000 1.119 150 I CB 1.466 39.106 38.000 -0.601 0.000 1.261 150 I HN 0.699 nan 8.210 nan 0.000 0.448 151 D N 5.635 125.877 120.400 -0.263 0.000 2.705 151 D HA -0.182 4.459 4.640 0.000 0.000 0.240 151 D C 1.165 177.411 176.300 -0.090 0.000 1.137 151 D CA 1.435 55.348 54.000 -0.145 0.000 0.677 151 D CB -0.687 40.068 40.800 -0.076 0.000 1.049 151 D HN 1.154 nan 8.370 nan 0.000 0.427 152 G N -0.901 107.848 108.800 -0.085 0.000 2.245 152 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 152 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 152 G C 0.423 175.298 174.900 -0.041 0.000 0.985 152 G CA 0.637 45.705 45.100 -0.053 0.000 0.625 152 G HN 0.584 nan 8.290 nan 0.000 0.536 153 S N 1.058 116.727 115.700 -0.051 0.000 2.422 153 S HA 0.460 4.930 4.470 0.000 0.000 0.298 153 S C 0.172 174.759 174.600 -0.023 0.000 1.118 153 S CA -0.394 57.786 58.200 -0.033 0.000 1.083 153 S CB 1.687 64.868 63.200 -0.032 0.000 0.971 153 S HN 0.517 nan 8.310 nan 0.000 0.478 154 E N 2.331 122.533 120.200 0.003 0.000 2.529 154 E HA -0.023 4.327 4.350 0.000 0.000 0.259 154 E C -0.045 176.580 176.600 0.041 0.000 0.966 154 E CA 0.065 56.486 56.400 0.035 0.000 0.937 154 E CB 0.417 30.138 29.700 0.035 0.000 0.923 154 E HN 0.306 nan 8.360 nan 0.000 0.468 155 R N 3.399 123.949 120.500 0.083 0.000 2.451 155 R HA 0.137 4.477 4.340 0.000 0.000 0.307 155 R C -0.243 176.105 176.300 0.080 0.000 0.965 155 R CA -0.133 56.004 56.100 0.061 0.000 0.865 155 R CB 0.991 31.316 30.300 0.041 0.000 1.174 155 R HN 0.620 nan 8.270 nan 0.000 0.455 156 Q N 1.699 121.528 119.800 0.048 0.000 2.319 156 Q HA 0.230 4.570 4.340 0.000 0.000 0.209 156 Q C -0.428 175.576 176.000 0.007 0.000 0.884 156 Q CA -0.025 55.804 55.803 0.045 0.000 0.938 156 Q CB 0.587 29.357 28.738 0.052 0.000 1.098 156 Q HN 0.487 nan 8.270 nan 0.000 0.517 157 N N 0.323 119.016 118.700 -0.011 0.000 2.499 157 N HA 0.312 5.052 4.740 0.000 0.000 0.281 157 N C 0.252 175.725 175.510 -0.061 0.000 1.098 157 N CA 0.774 53.811 53.050 -0.022 0.000 0.979 157 N CB 1.323 39.805 38.487 -0.009 0.000 1.121 157 N HN 0.236 nan 8.380 nan 0.000 0.466 158 G N 0.269 109.032 108.800 -0.062 0.000 2.182 158 G HA2 -0.207 3.754 3.960 0.000 0.000 0.248 158 G HA3 -0.207 3.754 3.960 0.000 0.000 0.248 158 G C -0.653 174.149 174.900 -0.162 0.000 1.042 158 G CA -0.112 44.931 45.100 -0.097 0.000 0.775 158 G HN 0.446 nan 8.290 nan 0.000 0.501 159 V N 1.260 121.095 119.914 -0.132 0.000 2.349 159 V HA 0.591 4.711 4.120 0.000 0.000 0.284 159 V C 0.411 176.472 176.094 -0.055 0.000 1.014 159 V CA -0.645 61.557 62.300 -0.163 0.000 0.826 159 V CB 1.482 33.217 31.823 -0.147 0.000 1.009 159 V HN 0.338 nan 8.190 nan 0.000 0.431 160 L N 5.421 126.608 121.223 -0.060 0.000 2.322 160 L HA 0.653 4.993 4.340 0.000 0.000 0.281 160 L C -0.207 176.642 176.870 -0.035 0.000 1.014 160 L CA -0.435 54.394 54.840 -0.019 0.000 0.815 160 L CB 1.685 43.732 42.059 -0.020 0.000 1.247 160 L HN 0.529 nan 8.230 nan 0.000 0.421 161 N N 1.226 119.883 118.700 -0.071 0.000 2.362 161 N HA 0.522 5.262 4.740 0.000 0.000 0.299 161 N C -1.154 174.117 175.510 -0.399 0.000 1.170 161 N CA -0.467 52.406 53.050 -0.296 0.000 0.825 161 N CB 2.331 40.508 38.487 -0.517 0.000 1.299 161 N HN 0.440 nan 8.380 nan 0.000 0.502 162 S N 0.380 115.773 115.700 -0.511 0.000 2.575 162 S HA 0.565 5.035 4.470 0.000 0.000 0.278 162 S C -1.691 172.760 174.600 -0.248 0.000 1.139 162 S CA -0.751 57.325 58.200 -0.207 0.000 0.954 162 S CB 0.695 63.892 63.200 -0.004 0.000 1.054 162 S HN 0.404 nan 8.310 nan 0.000 0.483 163 W N 3.016 124.400 121.300 0.139 0.000 2.627 163 W HA 0.401 5.061 4.660 0.000 0.000 0.339 163 W C 0.519 177.112 176.519 0.124 0.000 1.058 163 W CA -0.819 56.625 57.345 0.166 0.000 1.223 163 W CB 1.737 31.307 29.460 0.183 0.000 1.389 163 W HN 0.750 nan 8.180 nan 0.000 0.541 164 T N -1.246 113.494 114.554 0.310 0.000 2.927 164 T HA 0.312 4.662 4.350 0.000 0.000 0.281 164 T C -0.169 174.644 174.700 0.189 0.000 0.998 164 T CA -0.529 61.671 62.100 0.166 0.000 1.019 164 T CB 1.726 70.618 68.868 0.039 0.000 1.061 164 T HN 0.164 nan 8.240 nan 0.000 0.518 165 D N 0.149 120.603 120.400 0.090 0.000 2.414 165 D HA 0.211 4.851 4.640 0.000 0.000 0.259 165 D C 0.208 176.400 176.300 -0.179 0.000 1.269 165 D CA -0.377 53.659 54.000 0.061 0.000 1.028 165 D CB 0.268 41.092 40.800 0.041 0.000 1.093 165 D HN 0.702 nan 8.370 nan 0.000 0.545 166 Q N 0.612 120.214 119.800 -0.331 0.000 2.289 166 Q HA 0.022 4.362 4.340 0.000 0.000 0.273 166 Q C -0.867 174.934 176.000 -0.331 0.000 1.029 166 Q CA -0.234 55.166 55.803 -0.671 0.000 0.896 166 Q CB 0.538 28.992 28.738 -0.473 0.000 1.182 166 Q HN 0.323 nan 8.270 nan 0.000 0.385 167 D N 1.291 121.492 120.400 -0.332 0.000 2.455 167 D HA -0.058 4.582 4.640 0.000 0.000 0.241 167 D C 0.742 176.965 176.300 -0.128 0.000 1.138 167 D CA 0.495 54.384 54.000 -0.186 0.000 0.877 167 D CB 0.887 41.585 40.800 -0.169 0.000 1.187 167 D HN 0.571 nan 8.370 nan 0.000 0.451 168 S N 2.742 118.392 115.700 -0.083 0.000 2.562 168 S HA -0.040 4.430 4.470 0.000 0.000 0.221 168 S C 1.265 175.840 174.600 -0.042 0.000 0.975 168 S CA 0.327 58.498 58.200 -0.048 0.000 0.918 168 S CB 0.008 63.191 63.200 -0.030 0.000 0.772 168 S HN 0.478 nan 8.310 nan 0.000 0.531 169 K N 1.477 121.844 120.400 -0.055 0.000 2.099 169 K HA 0.033 4.353 4.320 0.000 0.000 0.203 169 K C 0.784 177.354 176.600 -0.049 0.000 1.047 169 K CA 1.358 57.618 56.287 -0.045 0.000 0.963 169 K CB -0.084 32.388 32.500 -0.046 0.000 0.759 169 K HN 0.579 nan 8.250 nan 0.000 0.451 170 D N -1.454 118.906 120.400 -0.066 0.000 2.540 170 D HA 0.086 4.727 4.640 0.000 0.000 0.229 170 D C -0.415 175.828 176.300 -0.094 0.000 1.250 170 D CA -0.225 53.734 54.000 -0.069 0.000 0.817 170 D CB 0.611 41.377 40.800 -0.057 0.000 1.060 170 D HN -0.108 nan 8.370 nan 0.000 0.508 171 S N -0.701 114.934 115.700 -0.108 0.000 3.561 171 S HA -0.180 4.290 4.470 0.000 0.000 0.318 171 S C 0.633 175.161 174.600 -0.120 0.000 1.181 171 S CA 1.138 59.262 58.200 -0.127 0.000 0.916 171 S CB -2.577 60.548 63.200 -0.126 0.000 0.966 171 S HN 0.865 nan 8.310 nan 0.000 0.550 172 T N -1.965 112.509 114.554 -0.133 0.000 2.876 172 T HA 0.809 5.159 4.350 0.000 0.000 0.277 172 T C -0.427 174.097 174.700 -0.293 0.000 0.997 172 T CA -0.667 61.422 62.100 -0.017 0.000 0.966 172 T CB 1.039 69.896 68.868 -0.018 0.000 1.312 172 T HN 0.147 nan 8.240 nan 0.000 0.598 173 Y N -1.025 119.096 120.300 -0.298 0.000 2.576 173 Y HA 0.709 5.260 4.550 0.000 0.000 0.346 173 Y C 0.191 175.487 175.900 -1.007 0.000 1.018 173 Y CA -0.813 56.972 58.100 -0.524 0.000 1.050 173 Y CB 2.743 40.929 38.460 -0.456 0.000 1.280 173 Y HN 0.866 nan 8.280 nan 0.000 0.474 174 S N 2.189 117.651 115.700 -0.397 0.000 2.618 174 S HA 0.768 5.238 4.470 0.000 0.000 0.277 174 S C -1.469 173.241 174.600 0.183 0.000 1.138 174 S CA -0.926 57.172 58.200 -0.171 0.000 0.844 174 S CB 2.370 65.508 63.200 -0.104 0.000 1.127 174 S HN 0.646 nan 8.310 nan 0.000 0.474 175 M N 2.077 121.863 119.600 0.310 0.000 2.465 175 M HA 0.529 5.009 4.480 0.000 0.000 0.284 175 M C -1.858 174.516 176.300 0.124 0.000 1.212 175 M CA -0.379 55.002 55.300 0.135 0.000 0.910 175 M CB 2.059 34.722 32.600 0.105 0.000 1.725 175 M HN 0.792 nan 8.290 nan 0.000 0.477 176 S N 1.793 117.502 115.700 0.015 0.000 2.502 176 S HA 0.714 5.184 4.470 0.000 0.000 0.304 176 S C -1.036 173.584 174.600 0.032 0.000 1.097 176 S CA -0.627 57.683 58.200 0.183 0.000 1.045 176 S CB 1.885 65.254 63.200 0.283 0.000 1.019 176 S HN 0.676 nan 8.310 nan 0.000 0.481 177 S N 2.157 117.941 115.700 0.141 0.000 2.596 177 S HA 0.666 5.137 4.470 0.000 0.000 0.318 177 S C -0.927 173.823 174.600 0.251 0.000 1.097 177 S CA -0.397 57.924 58.200 0.202 0.000 1.080 177 S CB 0.824 64.252 63.200 0.381 0.000 0.991 177 S HN 0.813 nan 8.310 nan 0.000 0.471 178 T N 5.378 119.967 114.554 0.058 0.000 2.792 178 T HA 0.463 4.813 4.350 0.000 0.000 0.280 178 T C -1.056 173.463 174.700 -0.302 0.000 0.990 178 T CA -0.462 61.588 62.100 -0.083 0.000 0.960 178 T CB 1.140 69.961 68.868 -0.078 0.000 0.939 178 T HN 0.522 nan 8.240 nan 0.000 0.439 179 L N 4.034 124.924 121.223 -0.556 0.000 2.280 179 L HA 0.601 4.941 4.340 0.000 0.000 0.287 179 L C -0.389 176.241 176.870 -0.400 0.000 1.023 179 L CA 0.066 54.500 54.840 -0.676 0.000 0.819 179 L CB 0.884 42.212 42.059 -1.219 0.000 1.212 179 L HN 0.590 nan 8.230 nan 0.000 0.420 180 T N 6.686 121.077 114.554 -0.272 0.000 2.779 180 T HA 0.713 5.063 4.350 0.000 0.000 0.280 180 T C -0.251 174.367 174.700 -0.137 0.000 0.987 180 T CA -0.312 61.671 62.100 -0.195 0.000 0.966 180 T CB 0.891 69.675 68.868 -0.140 0.000 0.933 180 T HN 0.485 nan 8.240 nan 0.000 0.442 181 L N 1.760 122.913 121.223 -0.117 0.000 2.303 181 L HA 0.673 5.013 4.340 0.000 0.000 0.256 181 L C 0.763 177.630 176.870 -0.005 0.000 1.034 181 L CA -1.400 53.426 54.840 -0.023 0.000 0.832 181 L CB 2.041 44.139 42.059 0.066 0.000 1.403 181 L HN 0.625 nan 8.230 nan 0.000 0.419 182 T N -3.359 111.223 114.554 0.048 0.000 2.849 182 T HA 0.171 4.521 4.350 0.000 0.000 0.284 182 T C 0.807 175.572 174.700 0.108 0.000 1.004 182 T CA -0.572 61.558 62.100 0.051 0.000 1.021 182 T CB 1.565 70.464 68.868 0.051 0.000 1.013 182 T HN 0.695 nan 8.240 nan 0.000 0.527 183 K N 0.672 121.131 120.400 0.097 0.000 2.044 183 K HA -0.225 4.095 4.320 0.000 0.000 0.210 183 K C 1.470 178.178 176.600 0.180 0.000 1.049 183 K CA 2.320 58.703 56.287 0.161 0.000 0.927 183 K CB -0.437 32.127 32.500 0.107 0.000 0.713 183 K HN 0.713 nan 8.250 nan 0.000 0.443 184 D N 0.117 120.584 120.400 0.112 0.000 2.097 184 D HA -0.185 4.455 4.640 0.000 0.000 0.195 184 D C 1.814 178.177 176.300 0.106 0.000 0.989 184 D CA 1.430 55.480 54.000 0.083 0.000 0.827 184 D CB -0.122 40.708 40.800 0.051 0.000 0.966 184 D HN 0.298 nan 8.370 nan 0.000 0.456 185 E N -0.587 119.697 120.200 0.140 0.000 2.160 185 E HA -0.229 4.122 4.350 0.000 0.000 0.195 185 E C 1.764 178.570 176.600 0.343 0.000 0.991 185 E CA 0.919 57.437 56.400 0.196 0.000 0.810 185 E CB -0.292 29.514 29.700 0.177 0.000 0.742 185 E HN 0.476 nan 8.360 nan 0.000 0.466 186 Y N 0.755 121.169 120.300 0.189 0.000 2.314 186 Y HA 0.040 4.590 4.550 0.000 0.000 0.294 186 Y C 1.775 177.823 175.900 0.247 0.000 1.119 186 Y CA 1.321 59.578 58.100 0.262 0.000 1.179 186 Y CB 0.036 38.553 38.460 0.095 0.000 1.025 186 Y HN -0.024 nan 8.280 nan 0.000 0.541 187 E N 1.269 121.496 120.200 0.045 0.000 2.058 187 E HA -0.202 4.148 4.350 0.000 0.000 0.194 187 E C 1.120 177.662 176.600 -0.096 0.000 0.997 187 E CA 1.549 57.903 56.400 -0.076 0.000 0.801 187 E CB -0.513 29.190 29.700 0.004 0.000 0.746 187 E HN 0.615 nan 8.360 nan 0.000 0.450 188 R N 1.247 121.697 120.500 -0.082 0.000 4.680 188 R HA 0.167 4.507 4.340 0.000 0.000 0.222 188 R C -0.336 175.688 176.300 -0.460 0.000 1.803 188 R CA 0.133 56.105 56.100 -0.213 0.000 1.560 188 R CB -0.299 29.870 30.300 -0.218 0.000 1.412 188 R HN 0.030 nan 8.270 nan 0.000 0.815 189 H N 0.225 119.232 119.070 -0.105 0.000 3.094 189 H HA 0.062 4.618 4.556 0.000 0.000 0.346 189 H C -0.674 174.528 175.328 -0.211 0.000 1.238 189 H CA -0.867 55.067 56.048 -0.189 0.000 1.209 189 H CB 2.004 31.607 29.762 -0.267 0.000 1.911 189 H HN 0.248 nan 8.280 nan 0.000 0.540 190 N N 0.488 119.125 118.700 -0.105 0.000 2.407 190 N HA -0.035 4.705 4.740 0.000 0.000 0.182 190 N C -0.587 174.826 175.510 -0.162 0.000 1.079 190 N CA 0.536 53.517 53.050 -0.114 0.000 0.882 190 N CB 0.788 39.224 38.487 -0.085 0.000 1.106 190 N HN 0.448 nan 8.380 nan 0.000 0.461 191 S N -0.831 114.696 115.700 -0.288 0.000 2.575 191 S HA 0.467 4.937 4.470 0.000 0.000 0.278 191 S C -1.569 172.760 174.600 -0.451 0.000 1.139 191 S CA -0.782 57.245 58.200 -0.289 0.000 0.954 191 S CB 0.780 63.879 63.200 -0.168 0.000 1.054 191 S HN 0.112 nan 8.310 nan 0.000 0.483 192 Y N 1.189 121.257 120.300 -0.386 0.000 2.328 192 Y HA 0.681 5.231 4.550 0.000 0.000 0.336 192 Y C 0.649 176.499 175.900 -0.083 0.000 0.960 192 Y CA -0.469 57.515 58.100 -0.193 0.000 1.134 192 Y CB 2.317 40.658 38.460 -0.199 0.000 1.166 192 Y HN 0.844 nan 8.280 nan 0.000 0.464 193 T N 2.400 117.032 114.554 0.130 0.000 2.908 193 T HA 0.569 4.919 4.350 0.000 0.000 0.290 193 T C -1.388 173.196 174.700 -0.194 0.000 1.034 193 T CA -0.504 61.596 62.100 -0.000 0.000 1.010 193 T CB 0.996 69.837 68.868 -0.046 0.000 1.068 193 T HN 0.795 nan 8.240 nan 0.000 0.481 194 c N 4.397 122.770 118.600 -0.379 0.000 2.364 194 c HA 0.672 5.242 4.570 0.000 0.000 0.324 194 c C -0.711 173.137 174.090 -0.405 0.000 1.234 194 c CA -0.413 55.467 56.329 -0.748 0.000 1.417 194 c CB 0.002 41.961 42.510 -0.918 0.000 2.101 194 c HN 0.973 nan 8.230 nan 0.000 0.466 195 E N 4.077 124.062 120.200 -0.358 0.000 2.155 195 E HA 0.571 4.921 4.350 0.000 0.000 0.264 195 E C -0.620 175.877 176.600 -0.172 0.000 0.886 195 E CA -0.268 56.011 56.400 -0.202 0.000 0.752 195 E CB 1.886 31.505 29.700 -0.135 0.000 1.133 195 E HN 0.805 nan 8.360 nan 0.000 0.414 196 A N 2.847 125.588 122.820 -0.132 0.000 2.276 196 A HA 0.478 4.798 4.320 0.000 0.000 0.316 196 A C -0.191 177.355 177.584 -0.064 0.000 1.229 196 A CA -0.527 51.447 52.037 -0.105 0.000 0.851 196 A CB 0.753 19.687 19.000 -0.110 0.000 1.165 196 A HN 0.478 nan 8.150 nan 0.000 0.513 197 T N 3.544 118.068 114.554 -0.049 0.000 2.756 197 T HA 0.517 4.867 4.350 0.000 0.000 0.290 197 T C -0.615 174.087 174.700 0.004 0.000 0.985 197 T CA -0.053 62.034 62.100 -0.022 0.000 0.955 197 T CB 0.183 69.032 68.868 -0.030 0.000 0.930 197 T HN 0.705 nan 8.240 nan 0.000 0.451 198 H N 2.023 121.040 119.070 -0.088 0.000 2.974 198 H HA 0.302 4.858 4.556 0.000 0.000 0.366 198 H C 0.728 176.029 175.328 -0.046 0.000 1.155 198 H CA -0.770 55.222 56.048 -0.093 0.000 1.186 198 H CB 1.870 31.550 29.762 -0.136 0.000 1.799 198 H HN 0.591 nan 8.280 nan 0.000 0.541 199 K N 1.554 121.749 120.400 -0.341 0.000 2.259 199 K HA -0.193 4.127 4.320 0.000 0.000 0.206 199 K C 1.104 177.787 176.600 0.138 0.000 1.044 199 K CA 2.382 58.596 56.287 -0.121 0.000 0.931 199 K CB 0.043 32.384 32.500 -0.265 0.000 0.726 199 K HN 0.682 nan 8.250 nan 0.000 0.467 200 T N -2.503 112.310 114.554 0.432 0.000 2.951 200 T HA -0.025 4.325 4.350 0.000 0.000 0.268 200 T C 1.006 175.780 174.700 0.123 0.000 1.073 200 T CA 0.649 62.892 62.100 0.239 0.000 1.134 200 T CB 0.106 69.076 68.868 0.170 0.000 0.884 200 T HN 0.098 nan 8.240 nan 0.000 0.479 201 S N 0.388 116.155 115.700 0.111 0.000 2.547 201 S HA 0.465 4.935 4.470 0.000 0.000 0.281 201 S C 1.100 175.723 174.600 0.038 0.000 1.118 201 S CA -0.137 58.097 58.200 0.056 0.000 0.947 201 S CB 1.808 65.031 63.200 0.039 0.000 1.053 201 S HN 0.409 nan 8.310 nan 0.000 0.482 202 T N 1.259 115.826 114.554 0.022 0.000 2.904 202 T HA 0.088 4.438 4.350 0.000 0.000 0.267 202 T C 0.740 175.442 174.700 0.004 0.000 1.059 202 T CA 0.673 62.779 62.100 0.009 0.000 1.137 202 T CB -0.270 68.601 68.868 0.006 0.000 0.879 202 T HN 0.404 nan 8.240 nan 0.000 0.467 203 S N 3.900 119.603 115.700 0.004 0.000 2.513 203 S HA 0.456 4.926 4.470 0.000 0.000 0.276 203 S C -2.339 172.258 174.600 -0.005 0.000 1.254 203 S CA -1.215 56.983 58.200 -0.003 0.000 1.053 203 S CB 1.135 64.333 63.200 -0.003 0.000 0.958 203 S HN 0.426 nan 8.310 nan 0.000 0.491 204 P HA 0.211 nan 4.420 nan 0.000 0.271 204 P C -0.738 176.544 177.300 -0.030 0.000 1.218 204 P CA -0.251 62.835 63.100 -0.024 0.000 0.780 204 P CB 0.516 32.195 31.700 -0.035 0.000 0.901 205 I N 2.748 123.297 120.570 -0.036 0.000 2.416 205 I HA 0.147 4.317 4.170 0.000 0.000 0.288 205 I C 0.845 176.925 176.117 -0.062 0.000 1.051 205 I CA -0.540 60.736 61.300 -0.040 0.000 1.375 205 I CB 1.157 39.135 38.000 -0.037 0.000 1.407 205 I HN 0.184 nan 8.210 nan 0.000 0.516 206 V N 4.243 124.122 119.914 -0.058 0.000 2.919 206 V HA 0.750 4.870 4.120 0.000 0.000 0.316 206 V C -0.627 175.426 176.094 -0.068 0.000 1.077 206 V CA -0.703 61.551 62.300 -0.076 0.000 0.977 206 V CB 2.200 33.984 31.823 -0.065 0.000 1.039 206 V HN 0.600 nan 8.190 nan 0.000 0.441 207 K N 1.838 122.188 120.400 -0.083 0.000 2.557 207 K HA 0.723 5.043 4.320 0.000 0.000 0.257 207 K C -1.060 175.522 176.600 -0.031 0.000 0.933 207 K CA -0.126 56.126 56.287 -0.057 0.000 0.820 207 K CB 2.147 34.600 32.500 -0.078 0.000 1.330 207 K HN 1.305 nan 8.250 nan 0.000 0.432 208 S N 0.652 116.374 115.700 0.038 0.000 2.672 208 S HA 0.867 5.337 4.470 0.000 0.000 0.271 208 S C -1.155 173.587 174.600 0.236 0.000 1.171 208 S CA -1.004 57.263 58.200 0.110 0.000 0.817 208 S CB 1.658 64.869 63.200 0.018 0.000 1.150 208 S HN 0.597 nan 8.310 nan 0.000 0.478 209 F N -1.048 118.955 119.950 0.088 0.000 2.703 209 F HA 0.707 5.234 4.527 0.000 0.000 0.308 209 F C -1.815 174.072 175.800 0.145 0.000 1.126 209 F CA -1.002 57.052 58.000 0.090 0.000 0.959 209 F CB 0.867 39.913 39.000 0.076 0.000 1.297 209 F HN 0.525 nan 8.300 nan 0.000 0.441 210 N N 2.204 120.973 118.700 0.116 0.000 2.473 210 N HA 0.297 5.037 4.740 0.000 0.000 0.291 210 N C 0.595 176.214 175.510 0.181 0.000 1.083 210 N CA -0.701 52.364 53.050 0.024 0.000 0.951 210 N CB 2.216 40.727 38.487 0.040 0.000 1.164 210 N HN 0.838 nan 8.380 nan 0.000 0.480 211 R N 0.785 121.340 120.500 0.092 0.000 2.200 211 R HA -0.148 4.192 4.340 0.000 0.000 0.234 211 R C -0.064 176.313 176.300 0.128 0.000 1.127 211 R CA 1.242 57.426 56.100 0.141 0.000 0.989 211 R CB -0.035 30.218 30.300 -0.078 0.000 0.869 211 R HN 0.678 nan 8.270 nan 0.000 0.459 212 N N 0.000 118.755 118.700 0.092 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.093 53.050 0.071 0.000 0.885 212 N CB 0.000 38.507 38.487 0.034 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667