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 1ad0_1_C DATA FIRST_RESID 1 DATA SEQUENCE QTVLTQSPSS LSVSVGDRVT ITcRASSXSV TYIHWYQQKP GLAPKSLIYA DATA SEQUENCE TSNLASGVPS RFSGSGSGTD YTFTISSLQP EDIATYYcQH WSSKPPTFGQ DATA SEQUENCE GTKVEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 T N 1.884 116.457 114.554 0.031 0.000 2.779 2 T HA 0.412 4.854 4.350 0.155 0.000 0.296 2 T C 0.074 174.765 174.700 -0.016 0.000 0.938 2 T CA -0.381 61.671 62.100 -0.080 0.000 1.119 2 T CB 0.350 68.985 68.868 -0.389 0.000 0.891 2 T HN 0.368 nan 8.240 nan 0.000 0.526 3 V N 5.949 125.856 119.914 -0.012 0.000 2.432 3 V HA 0.339 4.552 4.120 0.155 0.000 0.275 3 V C 0.263 176.365 176.094 0.013 0.000 1.043 3 V CA -0.734 61.579 62.300 0.021 0.000 0.925 3 V CB 0.806 32.644 31.823 0.024 0.000 0.985 3 V HN 0.712 nan 8.190 nan 0.000 0.466 4 L N 4.416 125.663 121.223 0.041 0.000 2.295 4 L HA 0.581 5.014 4.340 0.155 0.000 0.285 4 L C 0.125 177.031 176.870 0.060 0.000 1.035 4 L CA -0.160 54.701 54.840 0.035 0.000 0.806 4 L CB 1.666 43.741 42.059 0.026 0.000 1.214 4 L HN 0.562 nan 8.230 nan 0.000 0.426 5 T N 2.479 117.073 114.554 0.066 0.000 2.815 5 T HA 0.328 4.770 4.350 0.155 0.000 0.289 5 T C -0.339 174.424 174.700 0.106 0.000 1.000 5 T CA -0.604 61.544 62.100 0.080 0.000 0.958 5 T CB 1.336 70.245 68.868 0.068 0.000 0.944 5 T HN 0.486 nan 8.240 nan 0.000 0.442 6 Q N 1.798 121.670 119.800 0.120 0.000 2.260 6 Q HA 0.676 5.109 4.340 0.155 0.000 0.242 6 Q C -0.204 175.878 176.000 0.135 0.000 0.932 6 Q CA -0.758 55.140 55.803 0.159 0.000 0.891 6 Q CB 1.356 30.201 28.738 0.178 0.000 1.222 6 Q HN 0.764 nan 8.270 nan 0.000 0.453 7 S N 0.641 116.433 115.700 0.153 0.000 2.566 7 S HA 0.582 5.144 4.470 0.155 0.000 0.273 7 S C -2.845 171.827 174.600 0.120 0.000 1.157 7 S CA -1.290 56.980 58.200 0.117 0.000 0.938 7 S CB 2.068 65.326 63.200 0.097 0.000 1.087 7 S HN 0.349 nan 8.310 nan 0.000 0.474 8 P HA 0.347 nan 4.420 nan 0.000 0.293 8 P C 0.607 177.959 177.300 0.086 0.000 1.304 8 P CA -0.610 62.539 63.100 0.081 0.000 0.767 8 P CB 0.812 32.552 31.700 0.067 0.000 1.247 9 S N -2.312 113.431 115.700 0.071 0.000 2.524 9 S HA 0.199 4.762 4.470 0.155 0.000 0.216 9 S C 0.615 175.252 174.600 0.061 0.000 0.987 9 S CA -0.016 58.223 58.200 0.064 0.000 0.909 9 S CB -0.262 62.971 63.200 0.054 0.000 0.781 9 S HN 0.404 nan 8.310 nan 0.000 0.521 10 S N 0.189 115.929 115.700 0.067 0.000 2.537 10 S HA 0.729 5.292 4.470 0.155 0.000 0.270 10 S C -1.382 173.265 174.600 0.077 0.000 1.142 10 S CA -0.773 57.470 58.200 0.072 0.000 0.870 10 S CB 1.776 65.013 63.200 0.062 0.000 1.112 10 S HN 0.343 nan 8.310 nan 0.000 0.466 11 L N 1.601 122.878 121.223 0.090 0.000 2.472 11 L HA 0.684 5.117 4.340 0.155 0.000 0.260 11 L C -0.793 176.136 176.870 0.098 0.000 0.963 11 L CA -0.425 54.466 54.840 0.085 0.000 0.829 11 L CB 2.355 44.464 42.059 0.083 0.000 1.348 11 L HN 0.630 nan 8.230 nan 0.000 0.408 12 S N 2.171 117.925 115.700 0.090 0.000 2.774 12 S HA 0.765 5.328 4.470 0.155 0.000 0.297 12 S C -1.164 173.484 174.600 0.080 0.000 1.143 12 S CA -0.398 57.868 58.200 0.109 0.000 1.090 12 S CB 0.960 64.239 63.200 0.133 0.000 1.019 12 S HN 0.281 nan 8.310 nan 0.000 0.482 13 V N 3.825 123.776 119.914 0.062 0.000 2.735 13 V HA 0.549 4.762 4.120 0.155 0.000 0.310 13 V C 0.339 176.439 176.094 0.011 0.000 1.061 13 V CA -0.848 61.470 62.300 0.030 0.000 0.913 13 V CB 2.244 34.072 31.823 0.009 0.000 1.005 13 V HN 0.851 nan 8.190 nan 0.000 0.428 14 S N 1.837 117.536 115.700 -0.002 0.000 2.584 14 S HA 0.275 4.838 4.470 0.155 0.000 0.270 14 S C 0.111 174.688 174.600 -0.038 0.000 1.346 14 S CA -0.444 57.742 58.200 -0.023 0.000 1.018 14 S CB 1.128 64.317 63.200 -0.019 0.000 0.899 14 S HN 0.499 nan 8.310 nan 0.000 0.542 15 V N 2.312 122.196 119.914 -0.051 0.000 2.673 15 V HA 0.356 4.569 4.120 0.155 0.000 0.303 15 V C 1.519 177.579 176.094 -0.056 0.000 1.046 15 V CA 1.526 63.793 62.300 -0.055 0.000 1.126 15 V CB 0.004 31.792 31.823 -0.058 0.000 0.934 15 V HN 1.267 nan 8.190 nan 0.000 0.487 16 G N 3.597 112.356 108.800 -0.068 0.000 2.199 16 G HA2 -0.192 3.861 3.960 0.155 0.000 0.254 16 G HA3 -0.192 3.861 3.960 0.155 0.000 0.254 16 G C -0.026 174.828 174.900 -0.078 0.000 0.982 16 G CA 0.181 45.237 45.100 -0.073 0.000 0.632 16 G HN 0.672 nan 8.290 nan 0.000 0.529 17 D N -0.422 119.935 120.400 -0.072 0.000 2.432 17 D HA 0.546 5.279 4.640 0.155 0.000 0.258 17 D C 0.758 177.000 176.300 -0.096 0.000 1.146 17 D CA -0.514 53.444 54.000 -0.070 0.000 1.015 17 D CB 0.657 41.428 40.800 -0.048 0.000 1.107 17 D HN 0.369 nan 8.370 nan 0.000 0.529 18 R N 0.237 120.681 120.500 -0.093 0.000 2.349 18 R HA 0.472 4.905 4.340 0.155 0.000 0.299 18 R C -1.349 174.885 176.300 -0.109 0.000 1.027 18 R CA -0.475 55.552 56.100 -0.122 0.000 0.958 18 R CB 0.601 30.832 30.300 -0.114 0.000 1.047 18 R HN 0.125 nan 8.270 nan 0.000 0.468 19 V N 3.936 123.759 119.914 -0.151 0.000 2.409 19 V HA 0.337 4.550 4.120 0.155 0.000 0.291 19 V C -0.558 175.440 176.094 -0.160 0.000 1.020 19 V CA -0.484 61.743 62.300 -0.122 0.000 0.848 19 V CB 2.035 33.790 31.823 -0.113 0.000 0.990 19 V HN 0.858 nan 8.190 nan 0.000 0.430 20 T N 6.682 121.181 114.554 -0.091 0.000 2.815 20 T HA 0.626 5.069 4.350 0.155 0.000 0.289 20 T C -0.387 174.311 174.700 -0.004 0.000 1.000 20 T CA -0.130 61.920 62.100 -0.083 0.000 0.958 20 T CB 0.765 69.596 68.868 -0.060 0.000 0.944 20 T HN 0.359 nan 8.240 nan 0.000 0.442 21 I N 2.499 123.083 120.570 0.024 0.000 2.441 21 I HA 0.409 4.672 4.170 0.155 0.000 0.295 21 I C 0.413 176.651 176.117 0.202 0.000 0.994 21 I CA -0.649 60.722 61.300 0.119 0.000 1.144 21 I CB 1.963 40.050 38.000 0.144 0.000 1.314 21 I HN 0.436 nan 8.210 nan 0.000 0.445 22 T N 4.366 119.077 114.554 0.261 0.000 2.895 22 T HA 0.329 4.772 4.350 0.155 0.000 0.283 22 T C -1.017 173.923 174.700 0.400 0.000 1.014 22 T CA -0.366 61.922 62.100 0.312 0.000 1.037 22 T CB 1.401 70.382 68.868 0.188 0.000 1.006 22 T HN 0.650 nan 8.240 nan 0.000 0.468 23 c N 4.699 123.552 118.600 0.422 0.000 2.442 23 c HA 0.576 5.239 4.570 0.155 0.000 0.335 23 c C -0.496 173.735 174.090 0.234 0.000 1.134 23 c CA -0.760 55.736 56.329 0.279 0.000 1.344 23 c CB -0.479 42.099 42.510 0.115 0.000 1.956 23 c HN 0.891 nan 8.230 nan 0.000 0.438 24 R N 4.138 124.732 120.500 0.157 0.000 2.295 24 R HA 0.664 5.097 4.340 0.155 0.000 0.324 24 R C -0.082 176.267 176.300 0.081 0.000 0.968 24 R CA -0.155 56.023 56.100 0.130 0.000 0.837 24 R CB 1.760 32.119 30.300 0.098 0.000 1.133 24 R HN 0.816 nan 8.270 nan 0.000 0.450 25 A N 1.425 124.291 122.820 0.076 0.000 2.327 25 A HA 0.202 4.614 4.320 0.155 0.000 0.283 25 A C 1.193 178.775 177.584 -0.002 0.000 1.127 25 A CA -0.519 51.519 52.037 0.002 0.000 0.810 25 A CB 0.831 19.809 19.000 -0.036 0.000 1.066 25 A HN 0.882 nan 8.150 nan 0.000 0.492 26 S N 1.279 116.963 115.700 -0.026 0.000 2.447 26 S HA 0.047 4.610 4.470 0.155 0.000 0.233 26 S C 0.828 175.415 174.600 -0.022 0.000 1.006 26 S CA 1.199 59.390 58.200 -0.015 0.000 0.957 26 S CB -0.267 62.925 63.200 -0.015 0.000 0.773 26 S HN 0.678 nan 8.310 nan 0.000 0.507 30 V N 2.213 122.147 119.914 0.034 0.000 2.914 30 V HA 0.709 4.922 4.120 0.155 0.000 0.314 30 V C 1.174 177.285 176.094 0.028 0.000 1.084 30 V CA -0.332 61.970 62.300 0.003 0.000 0.963 30 V CB 0.961 32.743 31.823 -0.069 0.000 1.025 30 V HN 0.812 nan 8.190 nan 0.000 0.432 31 T N 1.018 115.545 114.554 -0.046 0.000 2.701 31 T HA 0.101 4.544 4.350 0.155 0.000 0.263 31 T C -0.027 174.471 174.700 -0.337 0.000 1.040 31 T CA 2.152 64.105 62.100 -0.245 0.000 1.147 31 T CB -0.315 68.341 68.868 -0.354 0.000 0.865 31 T HN 0.685 nan 8.240 nan 0.000 0.426 32 Y N -0.984 119.315 120.300 -0.003 0.000 2.605 32 Y HA 0.630 5.273 4.550 0.155 0.000 0.343 32 Y C -0.420 175.158 175.900 -0.537 0.000 1.036 32 Y CA -1.839 56.160 58.100 -0.168 0.000 1.065 32 Y CB 1.318 39.690 38.460 -0.147 0.000 1.288 32 Y HN -0.098 nan 8.280 nan 0.000 0.481 33 I N 1.712 121.943 120.570 -0.566 0.000 2.498 33 I HA 0.299 4.562 4.170 0.155 0.000 0.290 33 I C -0.987 174.706 176.117 -0.707 0.000 1.032 33 I CA -1.040 59.783 61.300 -0.796 0.000 1.073 33 I CB 1.601 38.946 38.000 -1.092 0.000 1.251 33 I HN 0.747 nan 8.210 nan 0.000 0.426 34 H N 4.468 123.384 119.070 -0.258 0.000 2.469 34 H HA 0.455 5.104 4.556 0.154 0.000 0.342 34 H C -1.383 173.765 175.328 -0.300 0.000 1.115 34 H CA -0.357 55.595 56.048 -0.160 0.000 1.204 34 H CB 1.350 31.085 29.762 -0.045 0.000 1.492 34 H HN 0.419 nan 8.280 nan 0.000 0.499 35 W N 2.488 123.738 121.300 -0.083 0.000 2.587 35 W HA 0.443 5.195 4.660 0.154 0.000 0.324 35 W C -1.138 175.194 176.519 -0.312 0.000 1.040 35 W CA -0.651 56.634 57.345 -0.100 0.000 1.222 35 W CB 0.902 30.284 29.460 -0.130 0.000 1.381 35 W HN 0.489 nan 8.180 nan 0.000 0.483 36 Y N 1.150 121.668 120.300 0.363 0.000 2.485 36 Y HA 0.381 5.024 4.550 0.154 0.000 0.345 36 Y C -0.003 176.026 175.900 0.216 0.000 0.998 36 Y CA -1.458 56.797 58.100 0.257 0.000 1.059 36 Y CB 1.962 40.561 38.460 0.231 0.000 1.234 36 Y HN 0.322 nan 8.280 nan 0.000 0.461 37 Q N 2.662 122.593 119.800 0.218 0.000 2.322 37 Q HA 0.338 4.770 4.340 0.155 0.000 0.265 37 Q C -1.409 174.566 176.000 -0.042 0.000 0.985 37 Q CA -0.844 54.922 55.803 -0.061 0.000 0.849 37 Q CB 1.575 30.279 28.738 -0.056 0.000 1.274 37 Q HN 0.807 nan 8.270 nan 0.000 0.449 38 Q N 4.068 123.796 119.800 -0.121 0.000 2.456 38 Q HA 0.291 4.724 4.340 0.155 0.000 0.252 38 Q C -1.197 174.752 176.000 -0.086 0.000 1.042 38 Q CA -0.390 55.393 55.803 -0.033 0.000 0.766 38 Q CB 1.016 29.808 28.738 0.091 0.000 1.196 38 Q HN 0.492 nan 8.270 nan 0.000 0.504 39 K N 3.476 123.838 120.400 -0.063 0.000 2.258 39 K HA 0.264 4.676 4.320 0.155 0.000 0.264 39 K C -2.395 174.193 176.600 -0.020 0.000 1.007 39 K CA -1.678 54.584 56.287 -0.042 0.000 0.941 39 K CB 0.483 32.972 32.500 -0.018 0.000 0.966 39 K HN 0.395 nan 8.250 nan 0.000 0.480 40 P HA -0.106 nan 4.420 nan 0.000 0.260 40 P C 0.477 177.776 177.300 -0.002 0.000 1.172 40 P CA 1.096 64.196 63.100 0.000 0.000 0.760 40 P CB 0.392 32.096 31.700 0.007 0.000 0.773 41 G N 2.113 110.912 108.800 -0.002 0.000 2.234 41 G HA2 -0.255 3.798 3.960 0.155 0.000 0.260 41 G HA3 -0.255 3.798 3.960 0.155 0.000 0.260 41 G C -0.018 174.875 174.900 -0.011 0.000 0.987 41 G CA -0.097 44.999 45.100 -0.006 0.000 0.625 41 G HN 0.461 nan 8.290 nan 0.000 0.532 42 L N 0.381 121.597 121.223 -0.012 0.000 2.332 42 L HA 0.823 5.255 4.340 0.155 0.000 0.269 42 L C 1.046 177.903 176.870 -0.022 0.000 1.016 42 L CA -0.729 54.102 54.840 -0.014 0.000 0.809 42 L CB 1.604 43.658 42.059 -0.008 0.000 1.280 42 L HN 0.266 nan 8.230 nan 0.000 0.447 43 A N 1.551 124.355 122.820 -0.027 0.000 2.346 43 A HA 0.564 4.977 4.320 0.155 0.000 0.252 43 A C -2.377 175.190 177.584 -0.028 0.000 1.089 43 A CA -1.075 50.936 52.037 -0.044 0.000 0.797 43 A CB -0.488 18.485 19.000 -0.046 0.000 1.047 43 A HN 0.450 nan 8.150 nan 0.000 0.494 44 P HA 0.305 nan 4.420 nan 0.000 0.271 44 P C -0.969 176.384 177.300 0.088 0.000 1.218 44 P CA -0.049 63.058 63.100 0.012 0.000 0.780 44 P CB 0.543 32.186 31.700 -0.095 0.000 0.901 45 K N -0.267 120.231 120.400 0.164 0.000 2.422 45 K HA 0.552 4.965 4.320 0.155 0.000 0.251 45 K C -0.544 176.197 176.600 0.234 0.000 0.933 45 K CA -0.829 55.562 56.287 0.173 0.000 0.798 45 K CB 1.633 34.181 32.500 0.080 0.000 1.238 45 K HN 0.165 nan 8.250 nan 0.000 0.428 46 S N 3.452 119.271 115.700 0.198 0.000 2.515 46 S HA 0.025 4.588 4.470 0.155 0.000 0.285 46 S C 0.521 175.116 174.600 -0.007 0.000 1.265 46 S CA -0.654 57.549 58.200 0.005 0.000 1.079 46 S CB -0.012 63.202 63.200 0.024 0.000 0.877 46 S HN 0.661 nan 8.310 nan 0.000 0.493 47 L N 5.180 126.375 121.223 -0.047 0.000 2.435 47 L HA 0.548 4.981 4.340 0.155 0.000 0.195 47 L C 0.099 177.012 176.870 0.072 0.000 1.072 47 L CA 1.000 55.836 54.840 -0.006 0.000 0.833 47 L CB -0.060 42.009 42.059 0.017 0.000 1.081 47 L HN 0.647 nan 8.230 nan 0.000 0.485 48 I N -0.273 120.382 120.570 0.141 0.000 2.569 48 I HA 0.203 4.465 4.170 0.155 0.000 0.290 48 I C -1.207 175.054 176.117 0.239 0.000 1.088 48 I CA -0.821 60.595 61.300 0.195 0.000 1.047 48 I CB 2.104 40.288 38.000 0.307 0.000 1.237 48 I HN 0.058 nan 8.210 nan 0.000 0.421 49 Y N 3.820 124.197 120.300 0.128 0.000 2.562 49 Y HA 0.780 5.422 4.550 0.154 0.000 0.343 49 Y C 0.520 176.504 175.900 0.139 0.000 1.025 49 Y CA -1.349 56.869 58.100 0.197 0.000 1.082 49 Y CB 1.448 39.962 38.460 0.091 0.000 1.264 49 Y HN 0.738 nan 8.280 nan 0.000 0.478 50 A N 1.422 124.398 122.820 0.260 0.000 2.687 50 A HA -0.207 4.206 4.320 0.155 0.000 0.299 50 A C 1.043 178.640 177.584 0.021 0.000 1.497 50 A CA 1.700 53.638 52.037 -0.165 0.000 0.751 50 A CB -2.657 16.162 19.000 -0.302 0.000 1.048 50 A HN 1.741 nan 8.150 nan 0.000 0.464 51 T N -2.700 111.902 114.554 0.081 0.000 11.905 51 T HA -0.374 4.069 4.350 0.155 0.000 0.415 51 T C 1.471 176.308 174.700 0.229 0.000 1.473 51 T CA 3.084 65.330 62.100 0.243 0.000 2.431 51 T CB -1.760 67.345 68.868 0.395 0.000 2.843 51 T HN 2.433 nan 8.240 nan 0.000 0.889 52 S N 0.138 115.890 115.700 0.086 0.000 2.847 52 S HA 0.377 4.939 4.470 0.155 0.000 0.254 52 S C -0.297 174.247 174.600 -0.094 0.000 1.039 52 S CA -0.427 57.793 58.200 0.033 0.000 1.113 52 S CB 0.257 63.486 63.200 0.049 0.000 1.092 52 S HN 0.621 nan 8.310 nan 0.000 0.620 53 N N 1.880 120.403 118.700 -0.293 0.000 2.419 53 N HA 0.549 5.381 4.740 0.155 0.000 0.264 53 N C -1.391 173.857 175.510 -0.438 0.000 1.031 53 N CA -0.528 52.209 53.050 -0.522 0.000 0.951 53 N CB 0.921 38.720 38.487 -1.148 0.000 1.101 53 N HN 0.113 nan 8.380 nan 0.000 0.488 54 L N 2.371 123.499 121.223 -0.158 0.000 2.331 54 L HA 0.371 4.803 4.340 0.155 0.000 0.278 54 L C 0.885 177.821 176.870 0.111 0.000 1.106 54 L CA -0.133 54.708 54.840 0.001 0.000 0.824 54 L CB 0.397 42.481 42.059 0.041 0.000 1.142 54 L HN 0.571 nan 8.230 nan 0.000 0.443 55 A N 2.404 125.336 122.820 0.187 0.000 2.409 55 A HA 0.394 4.807 4.320 0.155 0.000 0.246 55 A C 0.546 178.212 177.584 0.137 0.000 1.099 55 A CA -0.075 52.104 52.037 0.236 0.000 0.789 55 A CB -0.077 19.013 19.000 0.151 0.000 1.053 55 A HN 0.819 nan 8.150 nan 0.000 0.503 56 S N -0.125 115.641 115.700 0.109 0.000 2.549 56 S HA 0.420 4.983 4.470 0.155 0.000 0.286 56 S C 1.217 175.852 174.600 0.058 0.000 1.314 56 S CA 0.257 58.502 58.200 0.074 0.000 1.062 56 S CB 0.395 63.627 63.200 0.053 0.000 0.865 56 S HN 2.584 nan 8.310 nan 0.000 0.498 57 G N 1.450 110.284 108.800 0.056 0.000 2.234 57 G HA2 -0.267 3.785 3.960 0.155 0.000 0.260 57 G HA3 -0.267 3.785 3.960 0.155 0.000 0.260 57 G C 0.127 175.065 174.900 0.063 0.000 0.987 57 G CA -0.018 45.114 45.100 0.053 0.000 0.625 57 G HN 1.287 nan 8.290 nan 0.000 0.532 58 V N 4.171 124.123 119.914 0.064 0.000 2.521 58 V HA 0.344 4.557 4.120 0.155 0.000 0.286 58 V C -0.459 175.723 176.094 0.146 0.000 1.034 58 V CA -0.725 61.619 62.300 0.073 0.000 1.045 58 V CB 0.787 32.621 31.823 0.019 0.000 0.974 58 V HN 0.377 nan 8.190 nan 0.000 0.480 59 P HA 0.069 nan 4.420 nan 0.000 0.270 59 P C 0.873 178.288 177.300 0.193 0.000 1.223 59 P CA -0.128 63.092 63.100 0.200 0.000 0.785 59 P CB 0.625 32.448 31.700 0.204 0.000 0.923 60 S N 1.222 116.969 115.700 0.078 0.000 2.537 60 S HA -0.167 4.396 4.470 0.155 0.000 0.240 60 S C 1.521 176.093 174.600 -0.047 0.000 0.981 60 S CA 0.424 58.638 58.200 0.024 0.000 0.948 60 S CB -0.768 62.430 63.200 -0.003 0.000 0.759 60 S HN 0.623 nan 8.310 nan 0.000 0.531 61 R N -0.321 120.105 120.500 -0.122 0.000 2.276 61 R HA 0.194 4.627 4.340 0.155 0.000 0.203 61 R C -0.495 175.508 176.300 -0.494 0.000 1.017 61 R CA 0.174 56.079 56.100 -0.326 0.000 1.010 61 R CB -0.442 29.603 30.300 -0.425 0.000 0.900 61 R HN 0.421 nan 8.270 nan 0.000 0.469 62 F N 1.746 121.594 119.950 -0.170 0.000 2.399 62 F HA 0.388 5.007 4.527 0.154 0.000 0.334 62 F C 0.545 176.197 175.800 -0.247 0.000 1.097 62 F CA -0.395 57.437 58.000 -0.281 0.000 1.076 62 F CB 1.810 40.728 39.000 -0.136 0.000 1.162 62 F HN 0.077 nan 8.300 nan 0.000 0.495 63 S N 0.870 116.460 115.700 -0.183 0.000 2.588 63 S HA 0.925 5.488 4.470 0.155 0.000 0.269 63 S C -0.900 173.601 174.600 -0.164 0.000 1.157 63 S CA -0.719 57.403 58.200 -0.130 0.000 0.824 63 S CB 1.701 64.825 63.200 -0.128 0.000 1.126 63 S HN 1.039 nan 8.310 nan 0.000 0.464 64 G N 0.018 108.799 108.800 -0.033 0.000 2.659 64 G HA2 0.786 4.839 3.960 0.155 0.000 0.296 64 G HA3 0.786 4.839 3.960 0.155 0.000 0.296 64 G C -0.738 174.228 174.900 0.110 0.000 1.369 64 G CA -0.191 44.948 45.100 0.065 0.000 0.937 64 G HN 1.764 nan 8.290 nan 0.000 0.485 65 S N -0.836 114.971 115.700 0.178 0.000 2.757 65 S HA 0.958 5.521 4.470 0.155 0.000 0.285 65 S C 0.023 174.723 174.600 0.166 0.000 1.196 65 S CA 0.211 58.494 58.200 0.137 0.000 0.856 65 S CB 1.400 64.627 63.200 0.045 0.000 1.212 65 S HN 2.742 nan 8.310 nan 0.000 0.516 66 G N -0.182 108.609 108.800 -0.016 0.000 2.570 66 G HA2 0.455 4.508 3.960 0.155 0.000 0.686 66 G HA3 0.455 4.508 3.960 0.155 0.000 0.686 66 G C -0.562 174.006 174.900 -0.554 0.000 1.257 66 G CA 0.026 44.938 45.100 -0.312 0.000 0.846 66 G HN 2.326 nan 8.290 nan 0.000 0.627 67 S N -0.655 114.586 115.700 -0.765 0.000 2.565 67 S HA 0.949 5.511 4.470 0.155 0.000 0.269 67 S C 1.189 175.555 174.600 -0.390 0.000 1.153 67 S CA 0.641 58.549 58.200 -0.487 0.000 0.835 67 S CB 1.435 64.525 63.200 -0.184 0.000 1.122 67 S HN 3.013 nan 8.310 nan 0.000 0.462 68 G N 1.812 110.555 108.800 -0.094 0.000 3.099 68 G HA2 -0.377 3.676 3.960 0.155 0.000 0.331 68 G HA3 -0.377 3.676 3.960 0.155 0.000 0.331 68 G C 0.956 175.925 174.900 0.116 0.000 1.216 68 G CA 1.174 46.280 45.100 0.011 0.000 0.977 68 G HN 1.424 nan 8.290 nan 0.000 0.600 69 T N 1.343 115.917 114.554 0.034 0.000 3.023 69 T HA 0.269 4.712 4.350 0.155 0.000 0.249 69 T C 0.031 174.799 174.700 0.113 0.000 1.050 69 T CA 1.087 63.237 62.100 0.084 0.000 1.088 69 T CB -0.024 68.863 68.868 0.032 0.000 0.946 69 T HN 0.506 nan 8.240 nan 0.000 0.480 70 D N 0.579 120.956 120.400 -0.039 0.000 2.278 70 D HA 0.448 5.181 4.640 0.155 0.000 0.245 70 D C -1.135 175.029 176.300 -0.227 0.000 1.052 70 D CA -0.250 53.738 54.000 -0.020 0.000 0.834 70 D CB 1.482 42.263 40.800 -0.032 0.000 1.194 70 D HN 0.221 nan 8.370 nan 0.000 0.481 71 Y N -0.096 120.289 120.300 0.143 0.000 2.605 71 Y HA 0.507 5.150 4.550 0.155 0.000 0.343 71 Y C 0.293 176.389 175.900 0.326 0.000 1.036 71 Y CA -0.601 57.639 58.100 0.234 0.000 1.065 71 Y CB 2.591 41.204 38.460 0.254 0.000 1.288 71 Y HN 0.069 nan 8.280 nan 0.000 0.481 72 T N 2.289 117.146 114.554 0.505 0.000 3.032 72 T HA 0.388 4.831 4.350 0.155 0.000 0.312 72 T C -2.023 172.769 174.700 0.153 0.000 1.078 72 T CA -0.619 61.663 62.100 0.303 0.000 1.028 72 T CB 0.915 69.853 68.868 0.116 0.000 1.091 72 T HN 0.379 nan 8.240 nan 0.000 0.457 73 F N 2.658 122.377 119.950 -0.385 0.000 2.482 73 F HA 0.735 5.355 4.527 0.154 0.000 0.331 73 F C -0.486 175.041 175.800 -0.455 0.000 1.115 73 F CA -0.200 57.310 58.000 -0.816 0.000 0.955 73 F CB 1.603 39.454 39.000 -1.915 0.000 1.136 73 F HN 0.470 nan 8.300 nan 0.000 0.452 74 T N 7.099 121.043 114.554 -1.016 0.000 2.912 74 T HA 0.588 5.031 4.350 0.155 0.000 0.299 74 T C -0.767 173.408 174.700 -0.875 0.000 1.052 74 T CA -0.528 61.122 62.100 -0.749 0.000 0.996 74 T CB 1.651 70.281 68.868 -0.396 0.000 1.070 74 T HN 0.449 nan 8.240 nan 0.000 0.465 75 I N 2.551 122.715 120.570 -0.675 0.000 2.448 75 I HA 0.211 4.474 4.170 0.155 0.000 0.281 75 I C 1.326 177.187 176.117 -0.427 0.000 1.027 75 I CA -0.697 60.201 61.300 -0.671 0.000 1.111 75 I CB 1.790 39.420 38.000 -0.618 0.000 1.236 75 I HN 0.781 nan 8.210 nan 0.000 0.452 76 S N 2.351 117.827 115.700 -0.374 0.000 2.406 76 S HA -0.047 4.515 4.470 0.155 0.000 0.228 76 S C 1.012 175.489 174.600 -0.206 0.000 1.020 76 S CA 0.309 58.360 58.200 -0.248 0.000 0.965 76 S CB 0.094 63.171 63.200 -0.205 0.000 0.798 76 S HN 0.553 nan 8.310 nan 0.000 0.488 77 S N 0.990 116.548 115.700 -0.236 0.000 2.279 77 S HA 0.459 5.021 4.470 0.155 0.000 0.176 77 S C -0.656 173.826 174.600 -0.196 0.000 1.554 77 S CA -0.819 57.275 58.200 -0.177 0.000 1.242 77 S CB -0.038 63.076 63.200 -0.144 0.000 1.163 77 S HN 0.419 nan 8.310 nan 0.000 0.449 78 L N 4.286 125.404 121.223 -0.176 0.000 2.578 78 L HA 0.289 4.722 4.340 0.155 0.000 0.279 78 L C -0.154 176.661 176.870 -0.092 0.000 1.227 78 L CA 1.402 56.156 54.840 -0.143 0.000 0.900 78 L CB 0.406 42.410 42.059 -0.092 0.000 1.144 78 L HN 0.544 nan 8.230 nan 0.000 0.496 79 Q N 5.486 125.249 119.800 -0.063 0.000 2.399 79 Q HA 0.402 4.834 4.340 0.155 0.000 0.276 79 Q C -1.982 174.024 176.000 0.009 0.000 1.098 79 Q CA -1.937 53.850 55.803 -0.027 0.000 0.827 79 Q CB 1.296 30.025 28.738 -0.016 0.000 1.386 79 Q HN 0.353 nan 8.270 nan 0.000 0.443 80 P HA -0.145 nan 4.420 nan 0.000 0.219 80 P C 0.346 177.662 177.300 0.027 0.000 1.146 80 P CA 1.239 64.335 63.100 -0.007 0.000 0.808 80 P CB 0.501 32.179 31.700 -0.036 0.000 0.779 81 E N -0.770 119.459 120.200 0.049 0.000 2.409 81 E HA -0.120 4.323 4.350 0.155 0.000 0.198 81 E C 0.954 177.640 176.600 0.143 0.000 1.024 81 E CA 0.842 57.289 56.400 0.078 0.000 0.861 81 E CB -0.776 28.975 29.700 0.086 0.000 0.788 81 E HN 0.339 nan 8.360 nan 0.000 0.521 82 D N -0.226 120.285 120.400 0.184 0.000 2.340 82 D HA 0.042 4.775 4.640 0.155 0.000 0.220 82 D C 0.146 176.622 176.300 0.293 0.000 1.039 82 D CA 0.012 54.211 54.000 0.331 0.000 0.866 82 D CB 0.057 41.072 40.800 0.359 0.000 0.913 82 D HN 0.225 nan 8.370 nan 0.000 0.523 83 I N 1.472 122.135 120.570 0.155 0.000 2.664 83 I HA 0.150 4.412 4.170 0.155 0.000 0.284 83 I C 0.680 176.832 176.117 0.058 0.000 1.154 83 I CA 0.364 61.730 61.300 0.110 0.000 1.402 83 I CB 0.134 38.161 38.000 0.045 0.000 1.395 83 I HN -0.026 nan 8.210 nan 0.000 0.545 84 A N 4.395 127.232 122.820 0.030 0.000 2.343 84 A HA 0.570 4.982 4.320 0.155 0.000 0.296 84 A C -0.808 176.656 177.584 -0.201 0.000 1.020 84 A CA -0.701 51.252 52.037 -0.141 0.000 0.579 84 A CB 0.725 19.532 19.000 -0.322 0.000 1.441 84 A HN 0.390 nan 8.150 nan 0.000 0.552 85 T N 1.036 115.418 114.554 -0.287 0.000 2.779 85 T HA 0.645 5.087 4.350 0.155 0.000 0.280 85 T C -1.391 173.038 174.700 -0.452 0.000 0.987 85 T CA 0.229 62.170 62.100 -0.265 0.000 0.966 85 T CB 0.341 69.093 68.868 -0.194 0.000 0.933 85 T HN 0.370 nan 8.240 nan 0.000 0.442 86 Y N 1.804 121.987 120.300 -0.195 0.000 2.387 86 Y HA 0.581 5.224 4.550 0.156 0.000 0.336 86 Y C -0.472 175.323 175.900 -0.175 0.000 1.067 86 Y CA -0.934 57.097 58.100 -0.116 0.000 1.114 86 Y CB 1.182 39.535 38.460 -0.178 0.000 1.208 86 Y HN 0.576 nan 8.280 nan 0.000 0.458 87 Y N 1.173 121.684 120.300 0.352 0.000 2.462 87 Y HA 0.537 5.179 4.550 0.154 0.000 0.346 87 Y C -0.170 175.891 175.900 0.269 0.000 0.976 87 Y CA -1.475 56.811 58.100 0.310 0.000 1.044 87 Y CB 1.478 40.092 38.460 0.256 0.000 1.230 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 1.984 120.623 118.600 0.064 0.000 2.366 88 c HA 0.810 5.473 4.570 0.155 0.000 0.345 88 c C -0.581 173.403 174.090 -0.177 0.000 1.209 88 c CA -0.572 55.398 56.329 -0.599 0.000 2.050 88 c CB 1.197 42.933 42.510 -1.290 0.000 2.359 88 c HN 0.864 nan 8.230 nan 0.000 0.527 89 Q N 2.291 121.946 119.800 -0.242 0.000 2.379 89 Q HA 0.437 4.869 4.340 0.155 0.000 0.278 89 Q C -1.615 174.283 176.000 -0.171 0.000 1.068 89 Q CA -0.149 55.485 55.803 -0.281 0.000 0.816 89 Q CB 2.157 30.650 28.738 -0.408 0.000 1.387 89 Q HN 1.103 nan 8.270 nan 0.000 0.413 90 H N 0.759 119.681 119.070 -0.247 0.000 2.747 90 H HA 0.385 5.034 4.556 0.155 0.000 0.371 90 H C -1.446 173.881 175.328 -0.001 0.000 1.161 90 H CA -0.645 55.347 56.048 -0.093 0.000 1.167 90 H CB 1.520 31.201 29.762 -0.135 0.000 1.732 90 H HN 0.924 nan 8.280 nan 0.000 0.544 91 W N 3.123 124.362 121.300 -0.101 0.000 1.641 91 W HA 0.190 4.943 4.660 0.155 0.000 0.294 91 W C 0.504 177.077 176.519 0.090 0.000 0.886 91 W CA -0.345 56.919 57.345 -0.135 0.000 2.194 91 W CB 1.048 30.474 29.460 -0.057 0.000 1.139 91 W HN 0.606 nan 8.180 nan 0.000 0.502 92 S N 0.083 116.165 115.700 0.636 0.000 2.556 92 S HA 0.165 4.728 4.470 0.155 0.000 0.216 92 S C 0.290 175.098 174.600 0.347 0.000 0.970 92 S CA 0.444 58.885 58.200 0.402 0.000 0.912 92 S CB 0.184 63.536 63.200 0.254 0.000 0.790 92 S HN 0.110 nan 8.310 nan 0.000 0.504 93 S N 0.435 116.430 115.700 0.493 0.000 2.570 93 S HA 0.487 5.050 4.470 0.155 0.000 0.270 93 S C -1.547 173.264 174.600 0.352 0.000 1.149 93 S CA -0.814 57.600 58.200 0.357 0.000 0.837 93 S CB 1.491 64.853 63.200 0.270 0.000 1.124 93 S HN 0.327 nan 8.310 nan 0.000 0.465 94 K N 2.694 123.239 120.400 0.241 0.000 2.211 94 K HA 0.605 5.018 4.320 0.155 0.000 0.275 94 K C -2.330 174.313 176.600 0.073 0.000 1.024 94 K CA -1.609 54.784 56.287 0.177 0.000 0.887 94 K CB 0.902 33.514 32.500 0.188 0.000 1.084 94 K HN 0.517 nan 8.250 nan 0.000 0.463 95 P HA 0.389 nan 4.420 nan 0.000 0.284 95 P C -2.911 174.139 177.300 -0.417 0.000 1.287 95 P CA -2.069 60.916 63.100 -0.192 0.000 0.824 95 P CB 0.863 32.453 31.700 -0.182 0.000 1.180 96 P HA 0.090 nan 4.420 nan 0.000 0.276 96 P C -0.109 176.695 177.300 -0.827 0.000 1.243 96 P CA 0.351 62.717 63.100 -1.223 0.000 0.768 96 P CB 0.356 30.881 31.700 -1.959 0.000 0.856 97 T N 0.575 114.703 114.554 -0.710 0.000 2.938 97 T HA 0.732 5.175 4.350 0.155 0.000 0.285 97 T C -0.446 174.029 174.700 -0.376 0.000 1.028 97 T CA -0.522 61.400 62.100 -0.297 0.000 1.005 97 T CB 0.882 69.747 68.868 -0.005 0.000 1.157 97 T HN 0.122 nan 8.240 nan 0.000 0.550 98 F N -0.928 118.957 119.950 -0.109 0.000 2.611 98 F HA 0.704 5.325 4.527 0.156 0.000 0.324 98 F C 1.063 176.878 175.800 0.026 0.000 1.061 98 F CA -0.810 57.154 58.000 -0.060 0.000 0.954 98 F CB 1.671 40.596 39.000 -0.124 0.000 1.301 98 F HN 1.002 nan 8.300 nan 0.000 0.482 99 G N 0.078 109.050 108.800 0.287 0.000 2.616 99 G HA2 0.280 4.333 3.960 0.155 0.000 0.268 99 G HA3 0.280 4.333 3.960 0.155 0.000 0.268 99 G C 0.393 175.463 174.900 0.284 0.000 1.213 99 G CA -0.409 44.817 45.100 0.211 0.000 0.926 99 G HN 0.639 nan 8.290 nan 0.000 0.523 100 Q N -0.268 119.646 119.800 0.190 0.000 2.436 100 Q HA 0.210 4.643 4.340 0.155 0.000 0.209 100 Q C 0.829 176.920 176.000 0.150 0.000 0.965 100 Q CA 1.069 56.979 55.803 0.178 0.000 0.910 100 Q CB -0.393 28.409 28.738 0.108 0.000 0.980 100 Q HN 1.834 nan 8.270 nan 0.000 0.491 101 G N -0.042 108.766 108.800 0.014 0.000 2.675 101 G HA2 -0.111 3.942 3.960 0.155 0.000 0.686 101 G HA3 -0.111 3.942 3.960 0.155 0.000 0.686 101 G C -0.978 173.829 174.900 -0.156 0.000 1.215 101 G CA -0.295 44.552 45.100 -0.422 0.000 0.777 101 G HN 0.196 nan 8.290 nan 0.000 0.638 102 T N 2.109 116.583 114.554 -0.134 0.000 2.881 102 T HA 0.476 4.919 4.350 0.155 0.000 0.291 102 T C 0.137 174.873 174.700 0.060 0.000 0.990 102 T CA -0.651 61.468 62.100 0.032 0.000 0.976 102 T CB 1.594 70.540 68.868 0.131 0.000 0.970 102 T HN 0.652 nan 8.240 nan 0.000 0.438 103 K N 3.071 123.505 120.400 0.056 0.000 2.312 103 K HA 0.495 4.908 4.320 0.155 0.000 0.287 103 K C -0.872 175.810 176.600 0.137 0.000 1.062 103 K CA -0.359 55.973 56.287 0.076 0.000 0.934 103 K CB 0.548 33.084 32.500 0.060 0.000 1.027 103 K HN 0.325 nan 8.250 nan 0.000 0.478 104 V N 4.755 124.780 119.914 0.185 0.000 2.409 104 V HA 0.292 4.505 4.120 0.155 0.000 0.291 104 V C -0.179 176.021 176.094 0.175 0.000 1.020 104 V CA -0.550 61.881 62.300 0.218 0.000 0.848 104 V CB 1.468 33.517 31.823 0.375 0.000 0.990 104 V HN 0.880 nan 8.190 nan 0.000 0.430 105 E N 2.893 123.185 120.200 0.153 0.000 2.475 105 E HA 0.659 5.102 4.350 0.155 0.000 0.221 105 E C -1.038 175.634 176.600 0.121 0.000 0.793 105 E CA -1.094 55.396 56.400 0.149 0.000 0.922 105 E CB 2.167 31.994 29.700 0.212 0.000 1.778 105 E HN 0.463 nan 8.360 nan 0.000 0.392 106 K N 0.588 120.957 120.400 -0.052 0.000 2.525 106 K HA 0.390 4.803 4.320 0.155 0.000 0.254 106 K C -1.492 174.935 176.600 -0.289 0.000 0.934 106 K CA -0.436 55.795 56.287 -0.093 0.000 0.802 106 K CB 1.772 34.307 32.500 0.058 0.000 1.295 106 K HN 0.525 nan 8.250 nan 0.000 0.433 107 R N -0.442 119.693 120.500 -0.608 0.000 2.947 107 R HA 0.486 4.918 4.340 0.155 0.000 0.253 107 R C -0.818 175.375 176.300 -0.178 0.000 1.208 107 R CA -0.965 54.896 56.100 -0.399 0.000 1.012 107 R CB 0.404 30.427 30.300 -0.462 0.000 1.267 107 R HN 0.541 nan 8.270 nan 0.000 0.473 108 T N -0.885 113.636 114.554 -0.054 0.000 2.918 108 T HA 0.229 4.672 4.350 0.155 0.000 0.302 108 T C 0.628 175.446 174.700 0.196 0.000 1.045 108 T CA -0.810 61.332 62.100 0.070 0.000 1.114 108 T CB 0.857 69.753 68.868 0.046 0.000 0.965 108 T HN 0.306 nan 8.240 nan 0.000 0.540 109 V N 2.106 122.166 119.914 0.242 0.000 2.557 109 V HA 0.385 4.598 4.120 0.155 0.000 0.301 109 V C 0.782 177.034 176.094 0.262 0.000 1.026 109 V CA 0.226 62.708 62.300 0.304 0.000 1.137 109 V CB -0.446 31.494 31.823 0.196 0.000 0.917 109 V HN 1.209 nan 8.190 nan 0.000 0.484 110 A N 5.244 128.267 122.820 0.338 0.000 2.340 110 A HA 0.811 5.223 4.320 0.155 0.000 0.297 110 A C 0.169 177.899 177.584 0.243 0.000 1.195 110 A CA -0.208 51.976 52.037 0.245 0.000 0.769 110 A CB 1.027 20.156 19.000 0.215 0.000 1.163 110 A HN 1.286 nan 8.150 nan 0.000 0.472 111 A N 4.624 127.540 122.820 0.160 0.000 2.462 111 A HA 0.615 5.028 4.320 0.155 0.000 0.243 111 A C -2.071 175.514 177.584 0.001 0.000 1.076 111 A CA -0.908 51.171 52.037 0.070 0.000 0.773 111 A CB -0.337 18.699 19.000 0.060 0.000 1.010 111 A HN 0.620 nan 8.150 nan 0.000 0.493 112 P HA 0.232 nan 4.420 nan 0.000 0.277 112 P C -0.665 176.591 177.300 -0.073 0.000 1.240 112 P CA -0.307 62.748 63.100 -0.075 0.000 0.798 112 P CB 1.102 32.569 31.700 -0.389 0.000 0.979 113 S N 0.875 116.575 115.700 -0.001 0.000 2.420 113 S HA 0.297 4.860 4.470 0.155 0.000 0.313 113 S C 0.174 174.620 174.600 -0.258 0.000 1.079 113 S CA -0.596 57.530 58.200 -0.123 0.000 1.104 113 S CB 0.216 63.451 63.200 0.058 0.000 0.969 113 S HN 0.174 nan 8.310 nan 0.000 0.471 114 V N 4.802 124.451 119.914 -0.441 0.000 2.509 114 V HA 0.550 4.763 4.120 0.155 0.000 0.284 114 V C -0.560 175.108 176.094 -0.709 0.000 1.047 114 V CA -0.319 61.745 62.300 -0.393 0.000 0.952 114 V CB 0.176 31.833 31.823 -0.278 0.000 0.988 114 V HN 0.715 nan 8.190 nan 0.000 0.469 115 F N 3.940 123.811 119.950 -0.132 0.000 2.588 115 F HA 0.686 5.298 4.527 0.141 0.000 0.310 115 F C -0.268 175.326 175.800 -0.343 0.000 1.082 115 F CA -0.617 57.221 58.000 -0.271 0.000 0.929 115 F CB 2.005 40.797 39.000 -0.346 0.000 1.254 115 F HN 0.334 nan 8.300 nan 0.000 0.455 116 I N 1.996 122.421 120.570 -0.240 0.000 2.608 116 I HA 0.625 4.888 4.170 0.155 0.000 0.295 116 I C -1.812 174.105 176.117 -0.332 0.000 1.049 116 I CA -0.716 60.523 61.300 -0.101 0.000 1.063 116 I CB 1.659 39.756 38.000 0.162 0.000 1.248 116 I HN 0.458 nan 8.210 nan 0.000 0.424 117 F N 7.321 127.381 119.950 0.184 0.000 2.518 117 F HA 0.566 5.151 4.527 0.096 0.000 0.323 117 F C -2.241 173.502 175.800 -0.095 0.000 1.129 117 F CA -1.994 56.016 58.000 0.015 0.000 0.920 117 F CB 1.609 40.624 39.000 0.024 0.000 1.160 117 F HN 0.230 nan 8.300 nan 0.000 0.440 118 P HA 0.251 nan 4.420 nan 0.000 0.276 118 P C -2.719 174.465 177.300 -0.194 0.000 1.252 118 P CA -1.590 61.205 63.100 -0.509 0.000 0.802 118 P CB 0.635 31.784 31.700 -0.919 0.000 1.035 119 P HA 0.040 nan 4.420 nan 0.000 0.274 119 P C 0.174 177.376 177.300 -0.162 0.000 1.231 119 P CA 0.050 63.010 63.100 -0.232 0.000 0.790 119 P CB 0.400 31.835 31.700 -0.442 0.000 0.951 120 S N 0.710 116.335 115.700 -0.126 0.000 2.614 120 S HA 0.122 4.684 4.470 0.155 0.000 0.265 120 S C 0.882 175.441 174.600 -0.068 0.000 1.303 120 S CA -0.392 57.757 58.200 -0.085 0.000 1.000 120 S CB 0.441 63.595 63.200 -0.076 0.000 0.935 120 S HN 0.367 nan 8.310 nan 0.000 0.551 121 D N 0.657 121.033 120.400 -0.040 0.000 2.117 121 D HA -0.117 4.616 4.640 0.155 0.000 0.198 121 D C 1.716 178.000 176.300 -0.027 0.000 0.982 121 D CA 1.348 55.336 54.000 -0.021 0.000 0.828 121 D CB -0.331 40.465 40.800 -0.007 0.000 0.967 121 D HN 0.871 nan 8.370 nan 0.000 0.464 122 E N 0.655 120.835 120.200 -0.033 0.000 2.160 122 E HA -0.226 4.217 4.350 0.155 0.000 0.195 122 E C 2.000 178.576 176.600 -0.040 0.000 0.991 122 E CA 0.937 57.318 56.400 -0.033 0.000 0.810 122 E CB 0.119 29.798 29.700 -0.035 0.000 0.742 122 E HN 0.266 nan 8.360 nan 0.000 0.466 123 Q N 0.130 119.896 119.800 -0.056 0.000 2.096 123 Q HA -0.093 4.340 4.340 0.155 0.000 0.197 123 Q C 2.423 178.383 176.000 -0.066 0.000 0.964 123 Q CA 0.606 56.368 55.803 -0.067 0.000 0.838 123 Q CB 0.029 28.711 28.738 -0.093 0.000 0.906 123 Q HN 0.339 nan 8.270 nan 0.000 0.444 124 L N 1.427 122.608 121.223 -0.070 0.000 2.081 124 L HA -0.247 4.186 4.340 0.155 0.000 0.212 124 L C 2.563 179.424 176.870 -0.014 0.000 1.080 124 L CA 1.938 56.748 54.840 -0.048 0.000 0.754 124 L CB -0.485 41.561 42.059 -0.021 0.000 0.893 124 L HN 0.300 nan 8.230 nan 0.000 0.433 125 K N -0.296 120.097 120.400 -0.012 0.000 2.283 125 K HA -0.119 4.294 4.320 0.155 0.000 0.202 125 K C 1.989 178.584 176.600 -0.008 0.000 1.048 125 K CA 1.471 57.756 56.287 -0.004 0.000 0.948 125 K CB -0.283 32.214 32.500 -0.005 0.000 0.742 125 K HN 0.295 nan 8.250 nan 0.000 0.458 126 S N -0.586 115.103 115.700 -0.018 0.000 2.496 126 S HA 0.165 4.727 4.470 0.155 0.000 0.224 126 S C 1.534 176.126 174.600 -0.015 0.000 0.996 126 S CA 0.406 58.595 58.200 -0.018 0.000 0.927 126 S CB -0.022 63.162 63.200 -0.026 0.000 0.774 126 S HN 0.674 nan 8.310 nan 0.000 0.524 127 G N 0.283 109.075 108.800 -0.013 0.000 2.231 127 G HA2 -0.144 3.909 3.960 0.155 0.000 0.206 127 G HA3 -0.144 3.909 3.960 0.155 0.000 0.206 127 G C 0.177 175.069 174.900 -0.013 0.000 0.996 127 G CA 0.016 45.113 45.100 -0.005 0.000 0.645 127 G HN 1.042 nan 8.290 nan 0.000 0.498 128 T N -1.190 113.340 114.554 -0.039 0.000 2.942 128 T HA 0.879 5.322 4.350 0.155 0.000 0.289 128 T C -0.300 174.324 174.700 -0.127 0.000 1.044 128 T CA 0.003 62.065 62.100 -0.064 0.000 1.023 128 T CB 2.503 71.334 68.868 -0.062 0.000 1.123 128 T HN 1.746 nan 8.240 nan 0.000 0.512 129 A N 1.178 123.889 122.820 -0.182 0.000 2.414 129 A HA 0.675 5.088 4.320 0.155 0.000 0.286 129 A C -0.357 177.047 177.584 -0.299 0.000 1.073 129 A CA -0.784 51.044 52.037 -0.348 0.000 0.727 129 A CB 1.168 19.759 19.000 -0.680 0.000 1.215 129 A HN 0.681 nan 8.150 nan 0.000 0.430 130 S N 1.084 116.634 115.700 -0.250 0.000 2.442 130 S HA 0.568 5.131 4.470 0.155 0.000 0.297 130 S C -0.241 174.257 174.600 -0.170 0.000 1.131 130 S CA -0.468 57.621 58.200 -0.185 0.000 1.092 130 S CB 1.314 64.445 63.200 -0.116 0.000 0.998 130 S HN 0.648 nan 8.310 nan 0.000 0.478 131 V N 4.223 124.033 119.914 -0.173 0.000 2.357 131 V HA 0.425 4.638 4.120 0.155 0.000 0.284 131 V C -0.209 175.965 176.094 0.134 0.000 1.018 131 V CA -0.706 61.572 62.300 -0.037 0.000 0.841 131 V CB 1.382 33.137 31.823 -0.114 0.000 0.991 131 V HN 0.648 nan 8.190 nan 0.000 0.437 132 V N 3.951 124.082 119.914 0.362 0.000 2.472 132 V HA 0.426 4.639 4.120 0.155 0.000 0.290 132 V C -0.020 176.470 176.094 0.661 0.000 1.037 132 V CA -0.429 62.170 62.300 0.498 0.000 0.908 132 V CB 1.757 33.789 31.823 0.349 0.000 0.985 132 V HN 1.008 nan 8.190 nan 0.000 0.454 133 c N 6.780 125.723 118.600 0.571 0.000 2.379 133 c HA 0.807 5.470 4.570 0.155 0.000 0.323 133 c C -0.649 173.587 174.090 0.244 0.000 1.262 133 c CA -0.610 55.873 56.329 0.258 0.000 1.581 133 c CB 0.550 42.949 42.510 -0.185 0.000 2.221 133 c HN 0.842 nan 8.230 nan 0.000 0.497 134 L N 6.485 127.856 121.223 0.246 0.000 2.341 134 L HA 0.794 5.226 4.340 0.155 0.000 0.278 134 L C -1.348 175.660 176.870 0.230 0.000 1.005 134 L CA -0.182 54.837 54.840 0.297 0.000 0.818 134 L CB 1.496 43.829 42.059 0.457 0.000 1.259 134 L HN 0.599 nan 8.230 nan 0.000 0.418 135 L N 5.101 126.442 121.223 0.197 0.000 2.324 135 L HA 0.515 4.948 4.340 0.155 0.000 0.274 135 L C -0.441 176.651 176.870 0.370 0.000 1.012 135 L CA -0.107 54.812 54.840 0.132 0.000 0.859 135 L CB 1.050 43.027 42.059 -0.137 0.000 1.224 135 L HN 0.618 nan 8.230 nan 0.000 0.429 136 N N 2.182 121.097 118.700 0.358 0.000 2.430 136 N HA 0.385 5.218 4.740 0.155 0.000 0.292 136 N C -0.493 175.207 175.510 0.317 0.000 1.051 136 N CA -0.305 52.952 53.050 0.344 0.000 0.917 136 N CB 0.740 39.426 38.487 0.331 0.000 1.164 136 N HN 0.403 nan 8.380 nan 0.000 0.484 137 N N 1.379 120.202 118.700 0.205 0.000 2.667 137 N HA -0.224 4.609 4.740 0.155 0.000 0.263 137 N C -1.469 174.140 175.510 0.165 0.000 1.038 137 N CA 0.996 54.108 53.050 0.103 0.000 0.749 137 N CB -1.567 36.974 38.487 0.091 0.000 0.892 137 N HN 0.456 nan 8.380 nan 0.000 0.546 138 F N -1.736 118.263 119.950 0.082 0.000 2.618 138 F HA 0.862 5.474 4.527 0.142 0.000 0.332 138 F C -0.364 175.608 175.800 0.286 0.000 1.061 138 F CA -1.531 56.498 58.000 0.048 0.000 0.974 138 F CB 1.434 40.275 39.000 -0.266 0.000 1.310 138 F HN 0.048 nan 8.300 nan 0.000 0.491 139 Y N 1.711 122.252 120.300 0.402 0.000 2.474 139 Y HA 0.470 5.112 4.550 0.153 0.000 0.326 139 Y C -2.988 173.211 175.900 0.498 0.000 1.160 139 Y CA -2.173 56.175 58.100 0.414 0.000 1.056 139 Y CB 2.262 40.856 38.460 0.225 0.000 1.330 139 Y HN 0.534 nan 8.280 nan 0.000 0.447 140 P HA 0.132 nan 4.420 nan 0.000 0.275 140 P C -0.189 177.071 177.300 -0.066 0.000 1.270 140 P CA -0.010 62.585 63.100 -0.842 0.000 0.791 140 P CB 0.797 32.133 31.700 -0.607 0.000 1.089 141 R N -0.968 119.333 120.500 -0.332 0.000 2.276 141 R HA 0.049 4.482 4.340 0.155 0.000 0.203 141 R C -0.046 176.306 176.300 0.088 0.000 1.017 141 R CA 0.535 56.492 56.100 -0.239 0.000 1.010 141 R CB -0.615 29.104 30.300 -0.968 0.000 0.900 141 R HN 0.245 nan 8.270 nan 0.000 0.469 142 E N 1.671 121.864 120.200 -0.011 0.000 2.292 142 E HA 0.281 4.724 4.350 0.155 0.000 0.265 142 E C -0.838 175.790 176.600 0.048 0.000 1.093 142 E CA 0.432 56.819 56.400 -0.021 0.000 0.922 142 E CB 1.217 30.858 29.700 -0.098 0.000 1.001 142 E HN 0.446 nan 8.360 nan 0.000 0.444 143 A N 3.787 126.632 122.820 0.041 0.000 2.486 143 A HA 0.600 5.012 4.320 0.155 0.000 0.300 143 A C -0.906 176.644 177.584 -0.056 0.000 1.048 143 A CA -0.875 51.154 52.037 -0.013 0.000 0.696 143 A CB 1.370 20.248 19.000 -0.204 0.000 1.278 143 A HN 0.398 nan 8.150 nan 0.000 0.405 144 K N 1.771 122.126 120.400 -0.076 0.000 2.307 144 K HA 0.637 5.050 4.320 0.155 0.000 0.263 144 K C -1.645 174.890 176.600 -0.109 0.000 0.973 144 K CA -0.367 55.876 56.287 -0.072 0.000 0.846 144 K CB 1.504 33.968 32.500 -0.060 0.000 1.100 144 K HN 0.444 nan 8.250 nan 0.000 0.438 145 V N 5.102 124.952 119.914 -0.107 0.000 2.378 145 V HA 0.279 4.491 4.120 0.155 0.000 0.288 145 V C -0.744 175.251 176.094 -0.166 0.000 1.016 145 V CA -0.732 61.460 62.300 -0.180 0.000 0.840 145 V CB 1.507 33.208 31.823 -0.204 0.000 0.994 145 V HN 0.795 nan 8.190 nan 0.000 0.431 146 Q N 3.530 123.210 119.800 -0.200 0.000 2.333 146 Q HA 0.430 4.863 4.340 0.155 0.000 0.267 146 Q C -1.437 174.472 176.000 -0.153 0.000 1.012 146 Q CA -0.466 55.273 55.803 -0.107 0.000 0.824 146 Q CB 2.602 31.308 28.738 -0.054 0.000 1.290 146 Q HN 0.703 nan 8.270 nan 0.000 0.449 147 W N 2.335 123.637 121.300 0.004 0.000 2.365 147 W HA 0.377 5.085 4.660 0.080 0.000 0.316 147 W C 0.065 176.570 176.519 -0.023 0.000 1.164 147 W CA -0.376 56.976 57.345 0.011 0.000 1.204 147 W CB 1.100 30.583 29.460 0.038 0.000 1.213 147 W HN 0.209 nan 8.180 nan 0.000 0.539 148 K N 2.377 122.918 120.400 0.235 0.000 2.397 148 K HA 0.593 5.006 4.320 0.155 0.000 0.253 148 K C -1.442 175.144 176.600 -0.023 0.000 0.932 148 K CA -1.036 55.288 56.287 0.062 0.000 0.795 148 K CB 2.512 35.010 32.500 -0.003 0.000 1.159 148 K HN 0.131 nan 8.250 nan 0.000 0.424 149 V N 3.263 123.086 119.914 -0.153 0.000 2.376 149 V HA 0.117 4.330 4.120 0.155 0.000 0.287 149 V C -0.429 175.468 176.094 -0.329 0.000 1.015 149 V CA -0.624 61.437 62.300 -0.398 0.000 0.834 149 V CB 1.165 32.687 31.823 -0.501 0.000 1.001 149 V HN 0.879 nan 8.190 nan 0.000 0.428 150 D N 4.086 124.304 120.400 -0.305 0.000 2.772 150 D HA -0.244 4.489 4.640 0.155 0.000 0.233 150 D C 1.121 177.356 176.300 -0.109 0.000 1.143 150 D CA 1.397 55.298 54.000 -0.164 0.000 0.700 150 D CB -0.969 39.791 40.800 -0.068 0.000 1.076 150 D HN 1.015 nan 8.370 nan 0.000 0.430 151 N N -2.374 116.260 118.700 -0.110 0.000 2.965 151 N HA -0.288 4.544 4.740 0.155 0.000 0.232 151 N C 0.049 175.524 175.510 -0.058 0.000 0.913 151 N CA 0.991 53.999 53.050 -0.071 0.000 0.981 151 N CB -0.815 37.640 38.487 -0.054 0.000 1.077 151 N HN 0.437 nan 8.380 nan 0.000 0.589 152 A N 1.396 124.171 122.820 -0.075 0.000 2.347 152 A HA 0.449 4.862 4.320 0.155 0.000 0.287 152 A C 0.222 177.781 177.584 -0.042 0.000 1.199 152 A CA -0.262 51.741 52.037 -0.058 0.000 0.851 152 A CB 0.631 19.586 19.000 -0.075 0.000 1.118 152 A HN 0.300 nan 8.150 nan 0.000 0.525 153 L N 3.037 124.250 121.223 -0.017 0.000 2.534 153 L HA 0.119 4.552 4.340 0.155 0.000 0.271 153 L C 0.306 177.189 176.870 0.021 0.000 1.178 153 L CA 0.827 55.673 54.840 0.010 0.000 0.907 153 L CB 0.217 42.279 42.059 0.007 0.000 1.164 153 L HN 0.694 nan 8.230 nan 0.000 0.482 154 Q N 3.112 122.949 119.800 0.062 0.000 2.212 154 Q HA 0.694 5.127 4.340 0.155 0.000 0.238 154 Q C -0.490 175.558 176.000 0.080 0.000 0.955 154 Q CA -0.391 55.451 55.803 0.065 0.000 0.906 154 Q CB 1.702 30.499 28.738 0.098 0.000 1.215 154 Q HN 0.735 nan 8.270 nan 0.000 0.478 155 S N -2.582 113.153 115.700 0.058 0.000 2.570 155 S HA 0.545 5.107 4.470 0.155 0.000 0.286 155 S C 0.301 174.926 174.600 0.041 0.000 1.143 155 S CA -0.075 58.160 58.200 0.058 0.000 0.921 155 S CB 1.238 64.463 63.200 0.042 0.000 1.108 155 S HN 1.025 nan 8.310 nan 0.000 0.456 156 G N 2.736 111.564 108.800 0.047 0.000 2.179 156 G HA2 -0.308 3.745 3.960 0.155 0.000 0.260 156 G HA3 -0.308 3.745 3.960 0.155 0.000 0.260 156 G C 0.187 175.098 174.900 0.019 0.000 0.977 156 G CA 0.535 45.654 45.100 0.032 0.000 0.641 156 G HN 1.592 nan 8.290 nan 0.000 0.533 157 N N 0.135 118.842 118.700 0.011 0.000 2.275 157 N HA 0.384 5.217 4.740 0.155 0.000 0.236 157 N C 0.274 175.751 175.510 -0.056 0.000 1.154 157 N CA 0.583 53.619 53.050 -0.023 0.000 0.866 157 N CB 0.287 38.751 38.487 -0.038 0.000 1.093 157 N HN 0.908 nan 8.380 nan 0.000 0.515 158 S N -1.132 114.567 115.700 -0.002 0.000 2.627 158 S HA 0.598 5.161 4.470 0.155 0.000 0.283 158 S C -1.080 173.567 174.600 0.078 0.000 1.127 158 S CA -0.840 57.373 58.200 0.020 0.000 0.863 158 S CB 2.319 65.585 63.200 0.110 0.000 1.121 158 S HN 0.106 nan 8.310 nan 0.000 0.479 159 Q N 0.362 120.222 119.800 0.100 0.000 2.285 159 Q HA 0.416 4.849 4.340 0.155 0.000 0.269 159 Q C -1.287 174.790 176.000 0.128 0.000 1.030 159 Q CA -0.436 55.424 55.803 0.095 0.000 0.788 159 Q CB 2.685 31.459 28.738 0.059 0.000 1.266 159 Q HN 0.732 nan 8.270 nan 0.000 0.438 160 E N 0.722 120.993 120.200 0.118 0.000 2.250 160 E HA 0.578 5.021 4.350 0.155 0.000 0.265 160 E C -0.848 175.812 176.600 0.100 0.000 1.033 160 E CA -0.544 55.930 56.400 0.123 0.000 0.888 160 E CB 1.898 31.665 29.700 0.111 0.000 1.151 160 E HN 0.287 nan 8.360 nan 0.000 0.412 161 S N 1.251 117.017 115.700 0.110 0.000 2.652 161 S HA 0.291 4.854 4.470 0.155 0.000 0.273 161 S C -1.672 172.998 174.600 0.118 0.000 1.172 161 S CA -0.684 57.574 58.200 0.097 0.000 1.009 161 S CB 1.308 64.559 63.200 0.084 0.000 1.094 161 S HN 0.283 nan 8.310 nan 0.000 0.471 162 V N 5.358 125.340 119.914 0.112 0.000 2.581 162 V HA 0.850 5.063 4.120 0.155 0.000 0.303 162 V C 0.342 176.509 176.094 0.123 0.000 1.041 162 V CA -0.010 62.373 62.300 0.137 0.000 0.907 162 V CB 1.818 33.722 31.823 0.134 0.000 0.994 162 V HN 1.065 nan 8.190 nan 0.000 0.442 163 T N 3.208 117.844 114.554 0.136 0.000 2.849 163 T HA 0.483 4.926 4.350 0.155 0.000 0.284 163 T C -0.022 174.775 174.700 0.162 0.000 1.004 163 T CA -0.610 61.558 62.100 0.113 0.000 1.021 163 T CB 0.972 69.885 68.868 0.075 0.000 1.013 163 T HN 0.713 nan 8.240 nan 0.000 0.527 164 E N 0.944 121.208 120.200 0.106 0.000 2.373 164 E HA 0.087 4.530 4.350 0.155 0.000 0.263 164 E C 0.215 176.820 176.600 0.008 0.000 1.073 164 E CA -0.254 56.213 56.400 0.112 0.000 0.894 164 E CB 0.646 30.383 29.700 0.060 0.000 1.008 164 E HN 0.719 nan 8.360 nan 0.000 0.420 165 Q N 1.527 121.277 119.800 -0.083 0.000 2.283 165 Q HA -0.100 4.333 4.340 0.155 0.000 0.301 165 Q C -0.518 175.342 176.000 -0.233 0.000 1.063 165 Q CA 0.237 55.771 55.803 -0.448 0.000 0.952 165 Q CB 0.510 28.982 28.738 -0.443 0.000 1.166 165 Q HN 0.250 nan 8.270 nan 0.000 0.381 166 D N 1.085 121.333 120.400 -0.254 0.000 2.264 166 D HA 0.044 4.777 4.640 0.155 0.000 0.250 166 D C 0.601 176.829 176.300 -0.120 0.000 1.113 166 D CA 0.020 53.936 54.000 -0.141 0.000 0.871 166 D CB 1.287 42.014 40.800 -0.122 0.000 1.167 166 D HN 0.587 nan 8.370 nan 0.000 0.447 167 S N 3.083 118.741 115.700 -0.070 0.000 2.461 167 S HA -0.071 4.492 4.470 0.155 0.000 0.228 167 S C 1.451 176.023 174.600 -0.047 0.000 1.005 167 S CA 0.469 58.639 58.200 -0.049 0.000 0.942 167 S CB 0.007 63.197 63.200 -0.015 0.000 0.776 167 S HN 0.461 nan 8.310 nan 0.000 0.514 168 K N 1.424 121.797 120.400 -0.046 0.000 2.155 168 K HA -0.059 4.354 4.320 0.155 0.000 0.203 168 K C 0.964 177.537 176.600 -0.045 0.000 1.052 168 K CA 1.529 57.794 56.287 -0.036 0.000 0.948 168 K CB -0.088 32.396 32.500 -0.027 0.000 0.728 168 K HN 0.668 nan 8.250 nan 0.000 0.448 169 D N -2.603 117.758 120.400 -0.065 0.000 2.516 169 D HA 0.049 4.782 4.640 0.155 0.000 0.241 169 D C -0.205 176.027 176.300 -0.113 0.000 1.246 169 D CA -0.137 53.822 54.000 -0.070 0.000 0.808 169 D CB 0.439 41.212 40.800 -0.045 0.000 1.147 169 D HN -0.151 nan 8.370 nan 0.000 0.527 170 S N -0.389 115.220 115.700 -0.152 0.000 3.672 170 S HA -0.137 4.426 4.470 0.155 0.000 0.319 170 S C 0.391 174.820 174.600 -0.284 0.000 1.151 170 S CA 1.040 59.103 58.200 -0.228 0.000 0.911 170 S CB -2.412 60.644 63.200 -0.240 0.000 0.939 170 S HN 0.879 nan 8.310 nan 0.000 0.524 171 T N -1.697 112.690 114.554 -0.278 0.000 2.905 171 T HA 0.829 5.271 4.350 0.155 0.000 0.283 171 T C -0.441 173.924 174.700 -0.558 0.000 1.031 171 T CA -0.756 61.182 62.100 -0.269 0.000 1.002 171 T CB 1.286 70.088 68.868 -0.109 0.000 1.200 171 T HN 0.150 nan 8.240 nan 0.000 0.560 172 Y N -0.859 119.199 120.300 -0.403 0.000 2.630 172 Y HA 0.710 5.349 4.550 0.149 0.000 0.337 172 Y C 0.342 175.823 175.900 -0.697 0.000 1.051 172 Y CA -0.958 56.816 58.100 -0.543 0.000 1.121 172 Y CB 2.544 40.595 38.460 -0.682 0.000 1.299 172 Y HN 0.738 nan 8.280 nan 0.000 0.498 173 S N 1.492 117.123 115.700 -0.116 0.000 2.541 173 S HA 0.655 5.218 4.470 0.155 0.000 0.280 173 S C -1.745 173.046 174.600 0.317 0.000 1.112 173 S CA -0.717 57.581 58.200 0.162 0.000 0.925 173 S CB 1.648 64.927 63.200 0.132 0.000 1.067 173 S HN 0.559 nan 8.310 nan 0.000 0.479 174 L N 1.859 123.364 121.223 0.470 0.000 2.386 174 L HA 0.771 5.204 4.340 0.155 0.000 0.271 174 L C -0.759 176.250 176.870 0.231 0.000 0.993 174 L CA -0.174 54.863 54.840 0.329 0.000 0.819 174 L CB 2.052 44.319 42.059 0.347 0.000 1.294 174 L HN 0.641 nan 8.230 nan 0.000 0.414 175 S N 2.216 118.030 115.700 0.190 0.000 2.498 175 S HA 0.565 5.128 4.470 0.155 0.000 0.317 175 S C -0.956 173.760 174.600 0.194 0.000 1.090 175 S CA -0.346 57.967 58.200 0.188 0.000 1.089 175 S CB 1.391 64.683 63.200 0.153 0.000 0.997 175 S HN 0.625 nan 8.310 nan 0.000 0.470 176 S N 3.144 118.994 115.700 0.249 0.000 2.473 176 S HA 0.711 5.274 4.470 0.155 0.000 0.307 176 S C -0.909 173.976 174.600 0.474 0.000 1.094 176 S CA -0.388 58.017 58.200 0.342 0.000 1.070 176 S CB 1.093 64.498 63.200 0.341 0.000 1.019 176 S HN 0.704 nan 8.310 nan 0.000 0.480 177 T N 4.810 119.564 114.554 0.333 0.000 2.812 177 T HA 0.458 4.901 4.350 0.155 0.000 0.282 177 T C -1.122 173.547 174.700 -0.053 0.000 0.990 177 T CA -0.426 61.775 62.100 0.169 0.000 0.960 177 T CB 1.163 70.080 68.868 0.083 0.000 0.948 177 T HN 0.485 nan 8.240 nan 0.000 0.438 178 L N 3.881 124.870 121.223 -0.391 0.000 2.280 178 L HA 0.610 5.042 4.340 0.155 0.000 0.287 178 L C -0.352 176.312 176.870 -0.343 0.000 1.023 178 L CA 0.153 54.620 54.840 -0.622 0.000 0.819 178 L CB 1.083 42.312 42.059 -1.383 0.000 1.212 178 L HN 0.598 nan 8.230 nan 0.000 0.420 179 T N 6.581 121.008 114.554 -0.212 0.000 2.779 179 T HA 0.687 5.130 4.350 0.155 0.000 0.280 179 T C -0.351 174.290 174.700 -0.099 0.000 0.987 179 T CA -0.321 61.693 62.100 -0.142 0.000 0.966 179 T CB 0.800 69.612 68.868 -0.093 0.000 0.933 179 T HN 0.449 nan 8.240 nan 0.000 0.442 180 L N 1.796 122.971 121.223 -0.080 0.000 2.327 180 L HA 0.642 5.075 4.340 0.155 0.000 0.258 180 L C 0.517 177.388 176.870 0.002 0.000 1.024 180 L CA -1.252 53.586 54.840 -0.004 0.000 0.825 180 L CB 2.254 44.360 42.059 0.079 0.000 1.386 180 L HN 0.673 nan 8.230 nan 0.000 0.417 181 S N -0.723 115.004 115.700 0.044 0.000 2.632 181 S HA 0.191 4.754 4.470 0.155 0.000 0.267 181 S C 0.759 175.414 174.600 0.092 0.000 1.276 181 S CA -0.550 57.675 58.200 0.042 0.000 0.998 181 S CB 1.576 64.802 63.200 0.044 0.000 0.953 181 S HN 0.751 nan 8.310 nan 0.000 0.547 182 K N 0.866 121.310 120.400 0.074 0.000 2.032 182 K HA -0.172 4.240 4.320 0.155 0.000 0.209 182 K C 2.196 178.901 176.600 0.175 0.000 1.048 182 K CA 1.475 57.842 56.287 0.134 0.000 0.927 182 K CB -0.902 31.646 32.500 0.081 0.000 0.712 182 K HN 0.778 nan 8.250 nan 0.000 0.441 183 A N 1.042 123.929 122.820 0.110 0.000 1.902 183 A HA -0.228 4.185 4.320 0.155 0.000 0.217 183 A C 1.836 179.483 177.584 0.106 0.000 1.181 183 A CA 2.178 54.267 52.037 0.087 0.000 0.623 183 A CB -0.757 18.276 19.000 0.056 0.000 0.818 183 A HN 0.620 nan 8.150 nan 0.000 0.443 184 D N -2.426 118.057 120.400 0.139 0.000 2.149 184 D HA -0.180 4.552 4.640 0.155 0.000 0.201 184 D C 1.729 178.206 176.300 0.296 0.000 0.972 184 D CA 1.216 55.327 54.000 0.184 0.000 0.835 184 D CB -0.207 40.691 40.800 0.163 0.000 0.966 184 D HN 0.486 nan 8.370 nan 0.000 0.476 185 Y N 1.381 121.775 120.300 0.156 0.000 2.224 185 Y HA -0.040 4.608 4.550 0.163 0.000 0.289 185 Y C 1.626 177.668 175.900 0.236 0.000 1.146 185 Y CA 1.513 59.730 58.100 0.194 0.000 1.182 185 Y CB -0.140 38.343 38.460 0.038 0.000 0.983 185 Y HN 0.008 nan 8.280 nan 0.000 0.524 186 E N 0.242 120.464 120.200 0.037 0.000 2.511 186 E HA -0.087 4.356 4.350 0.155 0.000 0.196 186 E C 1.017 177.572 176.600 -0.074 0.000 1.066 186 E CA 0.516 56.873 56.400 -0.070 0.000 0.871 186 E CB -0.037 29.675 29.700 0.019 0.000 0.863 186 E HN 0.589 nan 8.360 nan 0.000 0.520 187 K N 0.098 120.449 120.400 -0.081 0.000 2.493 187 K HA 0.137 4.550 4.320 0.155 0.000 0.207 187 K C -0.180 176.084 176.600 -0.560 0.000 1.033 187 K CA -0.043 56.088 56.287 -0.260 0.000 1.161 187 K CB 0.361 32.702 32.500 -0.266 0.000 0.873 187 K HN -0.026 nan 8.250 nan 0.000 0.491 188 H N -0.127 118.905 119.070 -0.064 0.000 3.016 188 H HA 0.221 4.871 4.556 0.156 0.000 0.362 188 H C -0.508 174.731 175.328 -0.148 0.000 1.233 188 H CA -0.833 55.134 56.048 -0.135 0.000 1.124 188 H CB 2.490 32.127 29.762 -0.209 0.000 1.850 188 H HN -0.048 nan 8.280 nan 0.000 0.549 189 K N 0.812 121.159 120.400 -0.089 0.000 2.313 189 K HA 0.196 4.609 4.320 0.155 0.000 0.215 189 K C -0.125 176.367 176.600 -0.179 0.000 1.109 189 K CA 0.328 56.569 56.287 -0.076 0.000 0.895 189 K CB 0.666 33.137 32.500 -0.049 0.000 1.234 189 K HN 0.203 nan 8.250 nan 0.000 0.463 190 V N 3.348 123.090 119.914 -0.286 0.000 2.405 190 V HA 0.108 4.321 4.120 0.155 0.000 0.264 190 V C -0.920 174.838 176.094 -0.560 0.000 1.048 190 V CA -0.146 61.964 62.300 -0.316 0.000 0.966 190 V CB -0.249 31.459 31.823 -0.192 0.000 1.015 190 V HN 0.156 nan 8.190 nan 0.000 0.477 191 Y N 3.514 123.552 120.300 -0.437 0.000 2.369 191 Y HA 0.679 5.325 4.550 0.159 0.000 0.337 191 Y C 0.471 176.269 175.900 -0.170 0.000 0.961 191 Y CA -0.267 57.629 58.100 -0.340 0.000 1.186 191 Y CB 1.538 39.632 38.460 -0.610 0.000 1.139 191 Y HN 0.720 nan 8.280 nan 0.000 0.494 192 A N 2.041 124.918 122.820 0.095 0.000 2.380 192 A HA 0.701 5.114 4.320 0.155 0.000 0.315 192 A C -1.322 176.290 177.584 0.047 0.000 1.101 192 A CA -0.715 51.362 52.037 0.068 0.000 0.771 192 A CB 1.185 20.171 19.000 -0.022 0.000 1.287 192 A HN 0.805 nan 8.150 nan 0.000 0.436 193 c N 1.897 120.407 118.600 -0.150 0.000 2.321 193 c HA 0.626 5.289 4.570 0.155 0.000 0.323 193 c C -0.233 173.674 174.090 -0.306 0.000 1.191 193 c CA -0.400 55.649 56.329 -0.466 0.000 1.455 193 c CB -0.606 41.522 42.510 -0.638 0.000 2.083 193 c HN 0.903 nan 8.230 nan 0.000 0.442 194 E N 4.435 124.472 120.200 -0.272 0.000 2.146 194 E HA 0.544 4.987 4.350 0.155 0.000 0.282 194 E C -1.141 175.339 176.600 -0.200 0.000 0.989 194 E CA -0.262 56.026 56.400 -0.188 0.000 0.799 194 E CB 1.261 30.885 29.700 -0.127 0.000 1.088 194 E HN 0.634 nan 8.360 nan 0.000 0.397 195 V N 4.389 124.196 119.914 -0.179 0.000 2.384 195 V HA 0.286 4.499 4.120 0.155 0.000 0.287 195 V C -0.138 175.883 176.094 -0.122 0.000 1.020 195 V CA -0.590 61.605 62.300 -0.175 0.000 0.850 195 V CB 1.843 33.540 31.823 -0.211 0.000 0.987 195 V HN 0.712 nan 8.190 nan 0.000 0.436 196 T N 5.038 119.531 114.554 -0.101 0.000 2.797 196 T HA 0.565 5.008 4.350 0.155 0.000 0.279 196 T C -0.749 173.942 174.700 -0.014 0.000 0.991 196 T CA -0.289 61.775 62.100 -0.060 0.000 0.979 196 T CB 0.511 69.341 68.868 -0.062 0.000 0.943 196 T HN 0.771 nan 8.240 nan 0.000 0.444 197 H N 1.588 120.586 119.070 -0.120 0.000 3.079 197 H HA 0.163 4.814 4.556 0.159 0.000 0.356 197 H C 0.518 175.809 175.328 -0.062 0.000 1.221 197 H CA -0.447 55.533 56.048 -0.113 0.000 1.185 197 H CB 2.012 31.675 29.762 -0.164 0.000 1.882 197 H HN 0.676 nan 8.280 nan 0.000 0.543 198 Q N 2.304 121.778 119.800 -0.544 0.000 2.197 198 Q HA -0.074 4.359 4.340 0.155 0.000 0.207 198 Q C 1.315 177.292 176.000 -0.038 0.000 0.984 198 Q CA 2.078 57.719 55.803 -0.270 0.000 0.869 198 Q CB -0.228 28.318 28.738 -0.319 0.000 0.906 198 Q HN 0.763 nan 8.270 nan 0.000 0.426 199 G N -0.110 108.804 108.800 0.189 0.000 3.026 199 G HA2 0.181 4.233 3.960 0.155 0.000 0.208 199 G HA3 0.181 4.233 3.960 0.155 0.000 0.208 199 G C -0.057 174.919 174.900 0.127 0.000 1.169 199 G CA -0.234 44.995 45.100 0.213 0.000 0.788 199 G HN 0.179 nan 8.290 nan 0.000 0.533 200 L N 0.423 121.701 121.223 0.091 0.000 2.325 200 L HA 0.285 4.718 4.340 0.155 0.000 0.281 200 L C 1.254 178.128 176.870 0.008 0.000 1.004 200 L CA -0.650 54.210 54.840 0.034 0.000 0.823 200 L CB 2.033 44.101 42.059 0.015 0.000 1.236 200 L HN -0.029 nan 8.230 nan 0.000 0.415 201 S N 0.730 116.431 115.700 0.001 0.000 2.359 201 S HA -0.077 4.486 4.470 0.155 0.000 0.224 201 S C 0.672 175.263 174.600 -0.015 0.000 1.035 201 S CA 1.105 59.301 58.200 -0.007 0.000 1.018 201 S CB 0.060 63.256 63.200 -0.007 0.000 0.876 201 S HN 0.680 nan 8.310 nan 0.000 0.448 202 S N 0.548 116.235 115.700 -0.021 0.000 2.570 202 S HA 0.527 5.090 4.470 0.155 0.000 0.286 202 S C -2.864 171.714 174.600 -0.037 0.000 1.099 202 S CA -1.241 56.942 58.200 -0.028 0.000 0.913 202 S CB 1.642 64.825 63.200 -0.028 0.000 1.085 202 S HN -0.023 nan 8.310 nan 0.000 0.480 203 P HA 0.141 nan 4.420 nan 0.000 0.265 203 P C -1.161 176.098 177.300 -0.070 0.000 1.193 203 P CA -0.154 62.911 63.100 -0.059 0.000 0.765 203 P CB 0.346 32.009 31.700 -0.062 0.000 0.823 204 V N 4.283 124.144 119.914 -0.089 0.000 2.439 204 V HA 0.274 4.487 4.120 0.155 0.000 0.282 204 V C 0.310 176.333 176.094 -0.119 0.000 1.039 204 V CA 0.120 62.359 62.300 -0.102 0.000 0.913 204 V CB 1.470 33.222 31.823 -0.119 0.000 0.983 204 V HN 0.533 nan 8.190 nan 0.000 0.460 205 T N 5.784 120.276 114.554 -0.103 0.000 2.792 205 T HA 0.515 4.957 4.350 0.155 0.000 0.280 205 T C -0.484 174.160 174.700 -0.093 0.000 0.990 205 T CA -0.835 61.203 62.100 -0.103 0.000 0.960 205 T CB 1.175 69.996 68.868 -0.078 0.000 0.939 205 T HN 0.355 nan 8.240 nan 0.000 0.439 206 K N 2.584 122.926 120.400 -0.098 0.000 2.376 206 K HA 0.754 5.167 4.320 0.155 0.000 0.257 206 K C -0.384 176.222 176.600 0.010 0.000 0.939 206 K CA -0.671 55.579 56.287 -0.061 0.000 0.809 206 K CB 1.927 34.366 32.500 -0.103 0.000 1.121 206 K HN 0.832 nan 8.250 nan 0.000 0.425 207 S N 1.092 116.831 115.700 0.065 0.000 2.705 207 S HA 0.859 5.422 4.470 0.155 0.000 0.280 207 S C -0.893 173.853 174.600 0.244 0.000 1.174 207 S CA -0.947 57.326 58.200 0.121 0.000 0.823 207 S CB 1.381 64.589 63.200 0.013 0.000 1.162 207 S HN 0.486 nan 8.310 nan 0.000 0.487 208 F N -1.278 118.758 119.950 0.143 0.000 2.693 208 F HA 0.709 5.327 4.527 0.151 0.000 0.309 208 F C -1.801 174.108 175.800 0.181 0.000 1.129 208 F CA -1.022 57.063 58.000 0.142 0.000 0.948 208 F CB 0.945 40.035 39.000 0.150 0.000 1.315 208 F HN 0.483 nan 8.300 nan 0.000 0.447 209 N N 2.189 121.058 118.700 0.283 0.000 2.408 209 N HA 0.287 5.119 4.740 0.155 0.000 0.280 209 N C -0.872 174.854 175.510 0.361 0.000 1.002 209 N CA -0.640 52.514 53.050 0.173 0.000 0.907 209 N CB 2.114 40.674 38.487 0.121 0.000 1.161 209 N HN 0.753 nan 8.380 nan 0.000 0.488 210 R N 0.788 121.470 120.500 0.303 0.000 2.623 210 R HA 0.192 4.625 4.340 0.155 0.000 0.271 210 R C 0.975 177.386 176.300 0.185 0.000 1.043 210 R CA 1.313 57.603 56.100 0.317 0.000 1.083 210 R CB 0.053 30.410 30.300 0.095 0.000 0.974 210 R HN 0.810 nan 8.270 nan 0.000 0.436 211 G N 3.072 111.978 108.800 0.178 0.000 2.253 211 G HA2 -0.301 3.752 3.960 0.155 0.000 0.251 211 G HA3 -0.301 3.752 3.960 0.155 0.000 0.251 211 G C 0.408 175.376 174.900 0.114 0.000 0.998 211 G CA 0.457 45.627 45.100 0.116 0.000 0.621 211 G HN 0.678 nan 8.290 nan 0.000 0.524 212 E N 0.198 120.489 120.200 0.152 0.000 2.499 212 E HA 0.464 4.907 4.350 0.155 0.000 0.207 212 E C 0.414 177.089 176.600 0.126 0.000 1.034 212 E CA -0.122 56.355 56.400 0.129 0.000 1.098 212 E CB 0.111 29.892 29.700 0.134 0.000 1.148 212 E HN 0.536 nan 8.360 nan 0.000 0.447 213 C N 0.000 119.363 119.300 0.105 0.000 2.653 213 C HA 0.000 4.553 4.460 0.155 0.000 0.325 213 C CA 0.000 59.052 59.018 0.057 0.000 1.963 213 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568