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 1rzi_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGGXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 0.000 176.012 176.000 0.020 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 2 V N 3.850 123.775 119.914 0.018 0.000 2.304 2 V HA 0.022 4.142 4.120 -0.000 0.000 0.239 2 V C -0.499 175.604 176.094 0.014 0.000 1.201 2 V CA 0.936 63.251 62.300 0.025 0.000 1.254 2 V CB -0.299 31.524 31.823 0.001 0.000 1.335 2 V HN 0.336 nan 8.190 nan 0.000 0.491 3 Q N 6.210 126.024 119.800 0.022 0.000 2.390 3 Q HA 0.409 4.749 4.340 -0.000 0.000 0.249 3 Q C -0.805 175.209 176.000 0.022 0.000 0.996 3 Q CA -0.900 54.915 55.803 0.021 0.000 0.899 3 Q CB 1.176 29.925 28.738 0.018 0.000 1.216 3 Q HN 0.835 nan 8.270 nan 0.000 0.465 4 L N 3.006 124.243 121.223 0.023 0.000 2.268 4 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 4 L C -0.530 176.352 176.870 0.019 0.000 1.064 4 L CA -0.423 54.428 54.840 0.018 0.000 0.824 4 L CB 0.219 42.292 42.059 0.022 0.000 1.202 4 L HN 0.445 nan 8.230 nan 0.000 0.433 5 L N 2.827 124.056 121.223 0.010 0.000 2.474 5 L HA 0.335 4.674 4.340 -0.000 0.000 0.259 5 L C 0.530 177.416 176.870 0.026 0.000 1.232 5 L CA 0.069 54.919 54.840 0.017 0.000 0.821 5 L CB 0.334 42.393 42.059 0.001 0.000 1.108 5 L HN 0.717 nan 8.230 nan 0.000 0.495 6 Q N -0.374 119.451 119.800 0.041 0.000 2.456 6 Q HA 0.314 4.654 4.340 -0.000 0.000 0.283 6 Q C -0.835 175.184 176.000 0.032 0.000 1.084 6 Q CA -0.726 55.117 55.803 0.066 0.000 0.801 6 Q CB 2.554 31.366 28.738 0.123 0.000 1.434 6 Q HN 0.782 nan 8.270 nan 0.000 0.419 7 S N -0.198 115.514 115.700 0.021 0.000 2.576 7 S HA 0.373 4.843 4.470 -0.000 0.000 0.272 7 S C 0.568 175.158 174.600 -0.017 0.000 1.352 7 S CA -0.241 57.947 58.200 -0.019 0.000 1.021 7 S CB 0.618 63.788 63.200 -0.051 0.000 0.887 7 S HN 0.697 nan 8.310 nan 0.000 0.542 8 G N 0.226 109.008 108.800 -0.030 0.000 2.651 8 G HA2 0.520 4.480 3.960 -0.000 0.000 0.260 8 G HA3 0.520 4.480 3.960 -0.000 0.000 0.260 8 G C 0.418 175.290 174.900 -0.046 0.000 1.216 8 G CA -0.586 44.494 45.100 -0.033 0.000 0.913 8 G HN 1.342 nan 8.290 nan 0.000 0.535 9 A N -0.541 122.250 122.820 -0.050 0.000 2.609 9 A HA 0.339 4.659 4.320 -0.000 0.000 0.235 9 A C 0.380 177.924 177.584 -0.068 0.000 1.092 9 A CA 0.628 52.629 52.037 -0.061 0.000 0.780 9 A CB 0.095 19.054 19.000 -0.069 0.000 1.031 9 A HN 0.564 nan 8.150 nan 0.000 0.515 10 E N 0.977 121.132 120.200 -0.076 0.000 2.908 10 E HA 0.256 4.606 4.350 -0.000 0.000 0.291 10 E C -1.448 175.114 176.600 -0.063 0.000 1.154 10 E CA -0.320 56.033 56.400 -0.078 0.000 0.784 10 E CB 1.143 30.775 29.700 -0.113 0.000 1.500 10 E HN 0.357 nan 8.360 nan 0.000 0.382 11 V N 2.549 122.434 119.914 -0.048 0.000 2.555 11 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 11 V C 0.360 176.465 176.094 0.017 0.000 1.044 11 V CA 0.337 62.623 62.300 -0.024 0.000 1.026 11 V CB 0.737 32.541 31.823 -0.033 0.000 0.981 11 V HN 0.361 nan 8.190 nan 0.000 0.480 12 K N 3.833 124.262 120.400 0.048 0.000 2.536 12 K HA 0.565 4.885 4.320 -0.000 0.000 0.269 12 K C -1.276 175.371 176.600 0.078 0.000 0.965 12 K CA -1.209 55.106 56.287 0.047 0.000 0.860 12 K CB 2.286 34.789 32.500 0.005 0.000 1.423 12 K HN 0.330 nan 8.250 nan 0.000 0.438 13 K N 0.945 121.378 120.400 0.055 0.000 2.090 13 K HA 0.336 4.655 4.320 -0.000 0.000 0.249 13 K C -2.530 174.090 176.600 0.033 0.000 0.995 13 K CA -2.308 54.008 56.287 0.049 0.000 0.914 13 K CB 0.406 32.924 32.500 0.031 0.000 1.057 13 K HN 0.253 nan 8.250 nan 0.000 0.462 14 P HA 0.105 nan 4.420 nan 0.000 0.264 14 P C 0.155 177.461 177.300 0.010 0.000 1.537 14 P CA 0.369 63.480 63.100 0.019 0.000 1.189 14 P CB 0.020 31.729 31.700 0.014 0.000 1.687 15 G N 1.108 109.913 108.800 0.008 0.000 4.432 15 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.158 15 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.158 15 G C 0.332 175.230 174.900 -0.004 0.000 1.637 15 G CA -0.058 45.043 45.100 0.001 0.000 0.900 15 G HN 0.451 nan 8.290 nan 0.000 0.292 16 S N 1.004 116.701 115.700 -0.005 0.000 2.580 16 S HA 0.520 4.990 4.470 -0.000 0.000 0.266 16 S C 1.347 175.935 174.600 -0.021 0.000 1.354 16 S CA 0.776 58.968 58.200 -0.012 0.000 1.008 16 S CB 0.554 63.747 63.200 -0.011 0.000 0.898 16 S HN 1.163 nan 8.310 nan 0.000 0.555 17 S N 1.435 117.116 115.700 -0.032 0.000 2.397 17 S HA 0.742 5.212 4.470 -0.000 0.000 0.261 17 S C 0.002 174.558 174.600 -0.073 0.000 1.187 17 S CA -0.241 57.929 58.200 -0.050 0.000 1.023 17 S CB 0.596 63.765 63.200 -0.051 0.000 1.103 17 S HN 1.444 nan 8.310 nan 0.000 0.474 18 V N -0.199 119.652 119.914 -0.105 0.000 2.872 18 V HA 0.477 4.596 4.120 -0.000 0.000 0.257 18 V C -1.885 174.103 176.094 -0.178 0.000 1.698 18 V CA -0.657 61.560 62.300 -0.138 0.000 0.913 18 V CB 1.707 33.422 31.823 -0.181 0.000 1.269 18 V HN 0.953 nan 8.190 nan 0.000 0.463 19 K N 4.035 124.348 120.400 -0.145 0.000 2.207 19 K HA 0.901 5.221 4.320 -0.000 0.000 0.255 19 K C -1.476 175.004 176.600 -0.200 0.000 0.941 19 K CA -0.653 55.545 56.287 -0.147 0.000 0.825 19 K CB 2.159 34.650 32.500 -0.015 0.000 1.119 19 K HN 0.617 nan 8.250 nan 0.000 0.430 20 V N 2.418 122.153 119.914 -0.297 0.000 2.656 20 V HA 0.324 4.443 4.120 -0.000 0.000 0.307 20 V C -0.430 175.536 176.094 -0.213 0.000 1.051 20 V CA -0.843 61.294 62.300 -0.272 0.000 0.893 20 V CB 1.848 33.448 31.823 -0.373 0.000 0.999 20 V HN 0.976 nan 8.190 nan 0.000 0.426 21 S N 2.093 117.702 115.700 -0.151 0.000 2.651 21 S HA 0.675 5.145 4.470 -0.000 0.000 0.291 21 S C -0.497 174.146 174.600 0.072 0.000 1.141 21 S CA -0.681 57.354 58.200 -0.275 0.000 1.027 21 S CB 1.708 64.660 63.200 -0.413 0.000 1.043 21 S HN 0.923 nan 8.310 nan 0.000 0.530 22 c N 3.124 121.744 118.600 0.032 0.000 2.919 22 c HA 0.631 5.201 4.570 -0.000 0.000 0.337 22 c C -0.938 173.145 174.090 -0.011 0.000 1.039 22 c CA -0.524 55.839 56.329 0.057 0.000 1.373 22 c CB -0.122 42.411 42.510 0.038 0.000 1.843 22 c HN 0.957 nan 8.230 nan 0.000 0.493 23 K N 4.313 124.671 120.400 -0.070 0.000 2.463 23 K HA 0.770 5.090 4.320 -0.000 0.000 0.255 23 K C -0.198 176.351 176.600 -0.085 0.000 0.942 23 K CA 0.056 56.252 56.287 -0.152 0.000 0.814 23 K CB 1.812 34.218 32.500 -0.157 0.000 1.122 23 K HN 0.765 nan 8.250 nan 0.000 0.425 24 A N 2.076 124.851 122.820 -0.075 0.000 2.517 24 A HA 0.760 5.079 4.320 -0.000 0.000 0.280 24 A C -0.790 176.788 177.584 -0.010 0.000 1.353 24 A CA -0.297 51.740 52.037 -0.000 0.000 0.907 24 A CB 0.487 19.534 19.000 0.079 0.000 1.495 24 A HN 0.863 nan 8.150 nan 0.000 0.506 25 S N -3.063 112.653 115.700 0.026 0.000 2.561 25 S HA 0.542 5.012 4.470 -0.000 0.000 0.292 25 S C -0.131 174.495 174.600 0.043 0.000 1.107 25 S CA 0.339 58.554 58.200 0.024 0.000 0.969 25 S CB 0.646 63.850 63.200 0.006 0.000 1.150 25 S HN 2.676 nan 8.310 nan 0.000 0.451 26 G N 0.830 109.665 108.800 0.058 0.000 2.183 26 G HA2 0.386 4.346 3.960 -0.000 0.000 0.168 26 G HA3 0.386 4.346 3.960 -0.000 0.000 0.168 26 G C 0.407 175.365 174.900 0.096 0.000 1.008 26 G CA 0.015 45.152 45.100 0.061 0.000 0.677 26 G HN 1.840 nan 8.290 nan 0.000 0.498 27 G N -1.499 107.387 108.800 0.144 0.000 2.721 27 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 27 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 27 G C -0.742 174.296 174.900 0.231 0.000 1.383 27 G CA 0.385 45.628 45.100 0.238 0.000 0.788 27 G HN 0.621 nan 8.290 nan 0.000 0.500 28 T N 1.800 116.463 114.554 0.183 0.000 3.400 28 T HA 0.143 4.493 4.350 -0.000 0.000 0.364 28 T C 0.807 175.272 174.700 -0.390 0.000 1.636 28 T CA -0.298 61.736 62.100 -0.109 0.000 1.211 28 T CB -0.127 68.599 68.868 -0.236 0.000 1.180 28 T HN 0.489 nan 8.240 nan 0.000 0.730 29 F N 2.831 122.739 119.950 -0.070 0.000 2.549 29 F HA -0.169 4.358 4.527 -0.001 0.000 0.295 29 F C 2.011 177.761 175.800 -0.083 0.000 1.124 29 F CA 1.006 59.054 58.000 0.080 0.000 1.482 29 F CB -0.270 38.804 39.000 0.122 0.000 1.108 29 F HN 0.514 nan 8.300 nan 0.000 0.602 30 S N 0.172 115.716 115.700 -0.259 0.000 2.329 30 S HA -0.145 4.324 4.470 -0.000 0.000 0.215 30 S C 1.810 176.195 174.600 -0.357 0.000 1.031 30 S CA 0.823 58.848 58.200 -0.291 0.000 0.985 30 S CB -1.251 61.851 63.200 -0.163 0.000 0.917 30 S HN 0.434 nan 8.310 nan 0.000 0.441 31 S N 0.463 115.921 115.700 -0.402 0.000 2.677 31 S HA 0.346 4.816 4.470 -0.000 0.000 0.246 31 S C -0.460 174.045 174.600 -0.158 0.000 1.005 31 S CA -0.951 57.093 58.200 -0.261 0.000 1.062 31 S CB -1.065 62.013 63.200 -0.203 0.000 0.778 31 S HN 0.578 nan 8.310 nan 0.000 0.461 32 Y N 1.277 121.489 120.300 -0.145 0.000 2.328 32 Y HA 0.547 5.096 4.550 -0.001 0.000 0.337 32 Y C 0.675 176.489 175.900 -0.143 0.000 1.008 32 Y CA -1.325 56.698 58.100 -0.128 0.000 1.129 32 Y CB 1.271 39.658 38.460 -0.122 0.000 1.185 32 Y HN 0.343 nan 8.280 nan 0.000 0.476 33 A N 6.419 129.286 122.820 0.079 0.000 2.544 33 A HA 0.375 4.695 4.320 -0.000 0.000 0.301 33 A C -0.259 177.301 177.584 -0.039 0.000 1.368 33 A CA -0.137 51.907 52.037 0.012 0.000 1.045 33 A CB -0.950 18.059 19.000 0.014 0.000 1.129 33 A HN 0.741 nan 8.150 nan 0.000 0.540 34 I N 1.426 121.958 120.570 -0.063 0.000 2.566 34 I HA 0.563 4.732 4.170 -0.000 0.000 0.303 34 I C 0.665 176.707 176.117 -0.125 0.000 0.983 34 I CA -0.226 60.990 61.300 -0.140 0.000 1.235 34 I CB 1.889 39.798 38.000 -0.151 0.000 1.386 34 I HN 0.554 nan 8.210 nan 0.000 0.494 35 S N 3.108 118.647 115.700 -0.269 0.000 2.543 35 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 35 S C -2.215 172.111 174.600 -0.457 0.000 1.149 35 S CA -0.652 57.401 58.200 -0.245 0.000 0.866 35 S CB 0.800 64.046 63.200 0.077 0.000 1.111 35 S HN 0.427 nan 8.310 nan 0.000 0.457 36 W N 3.102 124.188 121.300 -0.355 0.000 2.316 36 W HA 0.581 5.241 4.660 0.000 0.000 0.308 36 W C -0.460 175.873 176.519 -0.310 0.000 1.106 36 W CA -0.539 56.661 57.345 -0.242 0.000 1.262 36 W CB 1.324 30.688 29.460 -0.161 0.000 1.233 36 W HN 0.403 nan 8.180 nan 0.000 0.447 37 V N 5.349 125.337 119.914 0.124 0.000 2.394 37 V HA 0.516 4.635 4.120 -0.000 0.000 0.282 37 V C 0.228 176.509 176.094 0.312 0.000 1.031 37 V CA -1.129 61.277 62.300 0.177 0.000 0.881 37 V CB 1.034 33.022 31.823 0.276 0.000 0.982 37 V HN 0.570 nan 8.190 nan 0.000 0.451 38 R N 3.778 124.285 120.500 0.012 0.000 2.787 38 R HA 0.783 5.123 4.340 -0.000 0.000 0.271 38 R C -0.741 175.512 176.300 -0.078 0.000 0.993 38 R CA -0.836 55.056 56.100 -0.347 0.000 0.993 38 R CB 1.852 31.588 30.300 -0.941 0.000 1.155 38 R HN 0.636 nan 8.270 nan 0.000 0.486 39 Q N 1.869 121.576 119.800 -0.156 0.000 2.374 39 Q HA 0.378 4.718 4.340 -0.000 0.000 0.250 39 Q C -1.373 174.617 176.000 -0.016 0.000 0.918 39 Q CA -0.564 55.261 55.803 0.037 0.000 0.778 39 Q CB 2.043 30.934 28.738 0.255 0.000 1.328 39 Q HN 0.896 nan 8.270 nan 0.000 0.445 40 A N 4.611 127.437 122.820 0.011 0.000 2.448 40 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 40 A C -2.307 175.312 177.584 0.059 0.000 1.080 40 A CA -0.826 51.234 52.037 0.040 0.000 0.779 40 A CB -0.201 18.836 19.000 0.062 0.000 1.026 40 A HN 0.542 nan 8.150 nan 0.000 0.499 41 P HA 0.230 nan 4.420 nan 0.000 0.265 41 P C 0.858 178.199 177.300 0.069 0.000 1.193 41 P CA 1.732 64.875 63.100 0.072 0.000 0.765 41 P CB 0.469 32.223 31.700 0.091 0.000 0.823 42 G N 1.061 109.898 108.800 0.062 0.000 2.361 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.294 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.294 42 G C 0.126 175.059 174.900 0.056 0.000 1.004 42 G CA 0.111 45.245 45.100 0.057 0.000 0.870 42 G HN 0.562 nan 8.290 nan 0.000 0.510 43 Q N -1.385 118.452 119.800 0.062 0.000 2.683 43 Q HA 0.674 5.014 4.340 -0.000 0.000 0.302 43 Q C 0.687 176.730 176.000 0.072 0.000 1.042 43 Q CA -0.040 55.802 55.803 0.064 0.000 0.773 43 Q CB 1.605 30.384 28.738 0.068 0.000 1.508 43 Q HN 0.473 nan 8.270 nan 0.000 0.459 44 G N -0.033 108.813 108.800 0.078 0.000 2.557 44 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 44 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 44 G C -0.432 174.539 174.900 0.119 0.000 1.237 44 G CA -0.592 44.561 45.100 0.088 0.000 0.978 44 G HN 0.411 nan 8.290 nan 0.000 0.498 45 L N -0.541 120.766 121.223 0.140 0.000 2.349 45 L HA 0.555 4.894 4.340 -0.000 0.000 0.275 45 L C 0.153 177.143 176.870 0.199 0.000 1.115 45 L CA -0.407 54.553 54.840 0.201 0.000 0.820 45 L CB 0.939 43.130 42.059 0.221 0.000 1.135 45 L HN 0.500 nan 8.230 nan 0.000 0.445 46 E N 1.552 121.869 120.200 0.195 0.000 2.234 46 E HA 0.237 4.587 4.350 -0.000 0.000 0.266 46 E C -1.753 174.965 176.600 0.196 0.000 0.877 46 E CA -0.747 55.777 56.400 0.206 0.000 0.758 46 E CB 1.519 31.337 29.700 0.197 0.000 1.170 46 E HN 0.517 nan 8.360 nan 0.000 0.415 47 W N 7.067 128.428 121.300 0.100 0.000 2.437 47 W HA 0.183 4.843 4.660 -0.000 0.000 0.312 47 W C 0.293 176.861 176.519 0.081 0.000 1.242 47 W CA -0.174 57.215 57.345 0.074 0.000 1.340 47 W CB 0.477 29.975 29.460 0.063 0.000 1.327 47 W HN 0.723 nan 8.180 nan 0.000 0.476 48 M N 3.818 123.081 119.600 -0.562 0.000 2.102 48 M HA 0.283 4.763 4.480 -0.000 0.000 0.240 48 M C 1.273 177.145 176.300 -0.714 0.000 1.170 48 M CA 1.429 56.403 55.300 -0.543 0.000 1.121 48 M CB -0.802 31.436 32.600 -0.602 0.000 1.180 48 M HN 0.425 nan 8.290 nan 0.000 0.436 49 G N -1.389 106.840 108.800 -0.951 0.000 2.921 49 G HA2 0.654 4.614 3.960 -0.000 0.000 0.291 49 G HA3 0.654 4.614 3.960 -0.000 0.000 0.291 49 G C -1.548 172.836 174.900 -0.859 0.000 1.370 49 G CA -0.366 44.205 45.100 -0.883 0.000 0.847 49 G HN 0.595 nan 8.290 nan 0.000 0.532 50 G N -1.307 107.366 108.800 -0.212 0.000 2.720 50 G HA2 0.606 4.565 3.960 -0.000 0.000 0.295 50 G HA3 0.606 4.565 3.960 -0.000 0.000 0.295 50 G C -1.197 173.717 174.900 0.024 0.000 1.437 50 G CA -0.302 44.826 45.100 0.047 0.000 0.886 50 G HN 0.692 nan 8.290 nan 0.000 0.509 51 I N 0.136 120.725 120.570 0.033 0.000 4.222 51 I HA 0.614 4.784 4.170 -0.000 0.000 0.237 51 I C -2.227 173.903 176.117 0.021 0.000 0.983 51 I CA -2.260 59.054 61.300 0.023 0.000 1.516 51 I CB 3.017 41.047 38.000 0.050 0.000 1.243 51 I HN 0.308 nan 8.210 nan 0.000 0.394 52 P HA 0.337 nan 4.420 nan 0.000 0.351 52 P C -1.058 176.139 177.300 -0.172 0.000 1.672 52 P CA 0.230 63.184 63.100 -0.244 0.000 1.475 52 P CB 0.939 32.248 31.700 -0.653 0.000 1.933 53 V N -0.890 118.940 119.914 -0.140 0.000 3.426 53 V HA 0.418 4.538 4.120 -0.000 0.000 0.461 53 V C -0.467 175.311 176.094 -0.526 0.000 1.576 53 V CA 0.107 62.234 62.300 -0.288 0.000 1.732 53 V CB -0.233 31.420 31.823 -0.285 0.000 1.199 53 V HN 0.064 nan 8.190 nan 0.000 0.603 54 F N -1.196 118.732 119.950 -0.038 0.000 3.122 54 F HA 0.610 5.136 4.527 -0.001 0.000 0.325 54 F C 1.114 176.909 175.800 -0.008 0.000 1.162 54 F CA -0.176 57.811 58.000 -0.021 0.000 0.876 54 F CB 1.526 40.511 39.000 -0.024 0.000 1.429 54 F HN -0.160 nan 8.300 nan 0.000 0.484 55 G N -0.492 108.507 108.800 0.332 0.000 2.649 55 G HA2 0.153 4.113 3.960 -0.000 0.000 0.199 55 G HA3 0.153 4.113 3.960 -0.000 0.000 0.199 55 G C -0.435 174.531 174.900 0.109 0.000 1.085 55 G CA 0.322 45.523 45.100 0.167 0.000 0.804 55 G HN 0.539 nan 8.290 nan 0.000 0.671 56 S N 0.648 116.387 115.700 0.066 0.000 2.465 56 S HA 0.753 5.223 4.470 -0.000 0.000 0.279 56 S C -0.065 174.492 174.600 -0.071 0.000 1.201 56 S CA -0.105 58.081 58.200 -0.024 0.000 1.053 56 S CB 1.853 64.990 63.200 -0.106 0.000 0.953 56 S HN 0.733 nan 8.310 nan 0.000 0.488 57 A N 3.579 126.335 122.820 -0.106 0.000 2.350 57 A HA 0.643 4.963 4.320 -0.000 0.000 0.324 57 A C -0.089 177.210 177.584 -0.475 0.000 1.118 57 A CA -1.026 50.851 52.037 -0.266 0.000 0.783 57 A CB 0.706 19.517 19.000 -0.315 0.000 1.236 57 A HN 0.817 nan 8.150 nan 0.000 0.457 58 N N 0.440 118.939 118.700 -0.334 0.000 2.530 58 N HA 0.466 5.206 4.740 -0.000 0.000 0.277 58 N C -1.456 173.874 175.510 -0.300 0.000 1.168 58 N CA 0.689 53.642 53.050 -0.160 0.000 0.979 58 N CB 0.698 39.266 38.487 0.135 0.000 1.141 58 N HN 0.607 nan 8.380 nan 0.000 0.459 59 Y N -0.440 119.997 120.300 0.227 0.000 2.492 59 Y HA 0.466 5.016 4.550 -0.000 0.000 0.346 59 Y C 0.264 176.347 175.900 0.304 0.000 0.997 59 Y CA -1.266 56.950 58.100 0.193 0.000 1.025 59 Y CB 1.421 39.959 38.460 0.131 0.000 1.263 59 Y HN 0.478 nan 8.280 nan 0.000 0.454 60 A N 2.073 125.200 122.820 0.511 0.000 2.483 60 A HA 0.086 4.406 4.320 -0.000 0.000 0.238 60 A C 0.990 178.785 177.584 0.351 0.000 1.070 60 A CA -0.326 52.012 52.037 0.502 0.000 0.770 60 A CB 0.413 19.754 19.000 0.568 0.000 1.008 60 A HN 0.999 nan 8.150 nan 0.000 0.497 61 Q N 1.036 120.993 119.800 0.263 0.000 2.066 61 Q HA -0.320 4.020 4.340 -0.000 0.000 0.216 61 Q C 2.024 178.091 176.000 0.111 0.000 1.035 61 Q CA 3.273 59.172 55.803 0.160 0.000 0.897 61 Q CB -0.433 28.376 28.738 0.119 0.000 1.010 61 Q HN 0.946 nan 8.270 nan 0.000 0.416 62 K N -1.190 119.252 120.400 0.070 0.000 2.021 62 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 62 K C 1.599 178.131 176.600 -0.113 0.000 1.047 62 K CA 1.239 57.481 56.287 -0.075 0.000 0.943 62 K CB -0.634 31.734 32.500 -0.220 0.000 0.725 62 K HN 0.122 nan 8.250 nan 0.000 0.439 63 F N 2.497 122.483 119.950 0.059 0.000 2.717 63 F HA -0.018 4.509 4.527 -0.000 0.000 0.296 63 F C 0.943 176.717 175.800 -0.042 0.000 1.268 63 F CA 0.047 58.059 58.000 0.020 0.000 1.466 63 F CB -0.613 38.414 39.000 0.045 0.000 1.120 63 F HN 0.227 nan 8.300 nan 0.000 0.596 64 Q N -0.070 119.779 119.800 0.080 0.000 2.421 64 Q HA 0.323 4.663 4.340 -0.000 0.000 0.255 64 Q C 1.459 177.417 176.000 -0.070 0.000 1.013 64 Q CA 0.909 56.717 55.803 0.008 0.000 0.895 64 Q CB 0.972 29.740 28.738 0.050 0.000 1.271 64 Q HN 0.398 nan 8.270 nan 0.000 0.460 65 G N 2.616 111.335 108.800 -0.134 0.000 2.249 65 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.273 65 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.273 65 G C 1.057 175.893 174.900 -0.106 0.000 0.995 65 G CA 1.082 46.114 45.100 -0.114 0.000 0.671 65 G HN 0.597 nan 8.290 nan 0.000 0.539 66 R N -1.037 119.404 120.500 -0.099 0.000 2.191 66 R HA 0.401 4.741 4.340 -0.000 0.000 0.196 66 R C 1.194 177.462 176.300 -0.053 0.000 0.991 66 R CA 0.833 56.904 56.100 -0.047 0.000 1.075 66 R CB 0.166 30.467 30.300 0.002 0.000 1.040 66 R HN 0.396 nan 8.270 nan 0.000 0.526 67 V N 0.603 120.457 119.914 -0.100 0.000 3.096 67 V HA 0.456 4.576 4.120 -0.000 0.000 0.319 67 V C -0.896 175.026 176.094 -0.287 0.000 1.082 67 V CA -0.113 62.111 62.300 -0.126 0.000 1.022 67 V CB 2.131 33.935 31.823 -0.031 0.000 1.103 67 V HN 0.222 nan 8.190 nan 0.000 0.455 68 T N 4.707 119.186 114.554 -0.126 0.000 3.237 68 T HA 0.516 4.865 4.350 -0.000 0.000 0.319 68 T C -0.974 173.798 174.700 0.120 0.000 1.037 68 T CA -0.114 61.995 62.100 0.015 0.000 1.048 68 T CB 0.885 69.741 68.868 -0.020 0.000 1.081 68 T HN 0.498 nan 8.240 nan 0.000 0.455 69 I N 3.310 124.079 120.570 0.331 0.000 2.474 69 I HA 0.725 4.895 4.170 -0.000 0.000 0.294 69 I C 0.226 176.481 176.117 0.230 0.000 1.005 69 I CA -0.693 60.752 61.300 0.241 0.000 1.113 69 I CB 2.217 40.377 38.000 0.268 0.000 1.289 69 I HN 0.781 nan 8.210 nan 0.000 0.436 70 T N 2.031 116.744 114.554 0.266 0.000 2.853 70 T HA 0.839 5.189 4.350 -0.000 0.000 0.311 70 T C -0.920 173.967 174.700 0.311 0.000 1.307 70 T CA -0.766 61.460 62.100 0.211 0.000 1.019 70 T CB 1.986 70.909 68.868 0.092 0.000 1.264 70 T HN 0.711 nan 8.240 nan 0.000 0.497 71 A N 0.752 123.722 122.820 0.250 0.000 2.346 71 A HA 0.872 5.191 4.320 -0.000 0.000 0.313 71 A C -1.142 176.619 177.584 0.294 0.000 1.140 71 A CA -0.630 51.636 52.037 0.380 0.000 0.826 71 A CB 1.587 20.733 19.000 0.244 0.000 1.332 71 A HN 0.883 nan 8.150 nan 0.000 0.457 72 D N -0.511 120.139 120.400 0.417 0.000 2.323 72 D HA 0.319 4.959 4.640 -0.000 0.000 0.242 72 D C 0.532 176.993 176.300 0.269 0.000 1.347 72 D CA -0.298 53.838 54.000 0.226 0.000 0.988 72 D CB 1.306 42.188 40.800 0.137 0.000 1.314 72 D HN 0.481 nan 8.370 nan 0.000 0.564 73 E N 2.561 122.914 120.200 0.254 0.000 2.037 73 E HA -0.238 4.111 4.350 -0.000 0.000 0.214 73 E C 1.806 178.480 176.600 0.124 0.000 1.041 73 E CA 2.321 58.861 56.400 0.234 0.000 0.872 73 E CB -0.141 29.631 29.700 0.121 0.000 0.785 73 E HN 0.548 nan 8.360 nan 0.000 0.476 74 A N -0.502 122.359 122.820 0.068 0.000 1.970 74 A HA -0.374 3.946 4.320 -0.000 0.000 0.227 74 A C 2.457 180.042 177.584 0.001 0.000 1.568 74 A CA 4.033 56.088 52.037 0.030 0.000 0.813 74 A CB -2.021 16.993 19.000 0.023 0.000 0.833 74 A HN 0.597 nan 8.150 nan 0.000 0.492 75 T N -1.170 113.381 114.554 -0.005 0.000 3.077 75 T HA 0.106 4.456 4.350 -0.000 0.000 0.269 75 T C 0.738 175.344 174.700 -0.157 0.000 1.146 75 T CA 1.371 63.447 62.100 -0.040 0.000 1.091 75 T CB -1.363 67.511 68.868 0.009 0.000 0.892 75 T HN 2.131 nan 8.240 nan 0.000 0.533 76 S N -0.330 115.243 115.700 -0.211 0.000 3.477 76 S HA -0.117 4.353 4.470 -0.000 0.000 0.426 76 S C -0.105 173.744 174.600 -1.251 0.000 0.874 76 S CA 0.327 58.075 58.200 -0.752 0.000 1.341 76 S CB -2.747 60.127 63.200 -0.543 0.000 0.917 76 S HN 0.821 nan 8.310 nan 0.000 0.607 77 T N 1.992 116.156 114.554 -0.650 0.000 2.933 77 T HA 0.650 5.000 4.350 -0.000 0.000 0.305 77 T C -0.247 174.748 174.700 0.491 0.000 1.092 77 T CA -0.618 61.390 62.100 -0.154 0.000 1.008 77 T CB 2.103 71.038 68.868 0.111 0.000 1.102 77 T HN 0.466 nan 8.240 nan 0.000 0.469 78 T N 2.534 117.405 114.554 0.529 0.000 2.859 78 T HA 0.657 5.007 4.350 -0.000 0.000 0.281 78 T C -1.146 173.969 174.700 0.692 0.000 1.005 78 T CA -0.479 62.035 62.100 0.690 0.000 1.025 78 T CB 0.508 69.716 68.868 0.566 0.000 0.977 78 T HN 0.396 nan 8.240 nan 0.000 0.458 79 Y N 1.183 121.712 120.300 0.383 0.000 2.562 79 Y HA 0.721 5.271 4.550 -0.000 0.000 0.343 79 Y C 0.054 175.910 175.900 -0.073 0.000 1.025 79 Y CA -1.779 56.433 58.100 0.186 0.000 1.082 79 Y CB 1.647 40.151 38.460 0.073 0.000 1.264 79 Y HN 0.300 nan 8.280 nan 0.000 0.478 80 M N 2.440 121.809 119.600 -0.384 0.000 2.213 80 M HA 0.327 4.806 4.480 -0.000 0.000 0.286 80 M C -1.621 174.414 176.300 -0.442 0.000 1.008 80 M CA -0.675 54.132 55.300 -0.820 0.000 0.937 80 M CB 1.547 32.941 32.600 -2.011 0.000 1.600 80 M HN 0.900 nan 8.290 nan 0.000 0.450 81 E N 4.274 124.315 120.200 -0.265 0.000 2.266 81 E HA 0.906 5.256 4.350 -0.000 0.000 0.268 81 E C -1.906 174.600 176.600 -0.155 0.000 0.879 81 E CA -0.500 55.792 56.400 -0.179 0.000 0.762 81 E CB 1.952 31.601 29.700 -0.086 0.000 1.199 81 E HN 0.719 nan 8.360 nan 0.000 0.422 82 L N 2.340 123.572 121.223 0.015 0.000 2.700 82 L HA 0.458 4.798 4.340 -0.000 0.000 0.255 82 L C -0.773 176.119 176.870 0.038 0.000 0.933 82 L CA -0.759 54.101 54.840 0.033 0.000 0.920 82 L CB 1.993 44.069 42.059 0.029 0.000 1.472 82 L HN 0.473 nan 8.230 nan 0.000 0.426 83 R N -0.189 120.344 120.500 0.055 0.000 2.720 83 R HA 0.440 4.780 4.340 -0.000 0.000 0.272 83 R C 0.873 177.214 176.300 0.069 0.000 0.991 83 R CA -0.270 55.861 56.100 0.051 0.000 1.010 83 R CB 1.934 32.259 30.300 0.043 0.000 1.141 83 R HN 0.651 nan 8.270 nan 0.000 0.494 84 S N 0.923 116.657 115.700 0.057 0.000 2.419 84 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 84 S C 0.977 175.629 174.600 0.087 0.000 1.016 84 S CA 1.822 60.065 58.200 0.071 0.000 0.974 84 S CB -0.058 63.169 63.200 0.044 0.000 0.786 84 S HN 0.656 nan 8.310 nan 0.000 0.492 85 E N 1.026 121.272 120.200 0.077 0.000 2.051 85 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 85 E C 1.361 178.033 176.600 0.120 0.000 0.991 85 E CA 1.343 57.794 56.400 0.085 0.000 0.799 85 E CB -0.564 29.176 29.700 0.066 0.000 0.748 85 E HN 0.509 nan 8.360 nan 0.000 0.449 86 D N 1.255 121.744 120.400 0.147 0.000 2.357 86 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 86 D C 0.260 176.710 176.300 0.250 0.000 0.973 86 D CA 0.936 55.073 54.000 0.228 0.000 0.912 86 D CB -0.475 40.474 40.800 0.248 0.000 0.900 86 D HN 0.111 nan 8.370 nan 0.000 0.501 87 T N 1.689 116.353 114.554 0.184 0.000 2.866 87 T HA 0.252 4.601 4.350 -0.000 0.000 0.241 87 T C 0.255 175.061 174.700 0.177 0.000 1.018 87 T CA 0.036 62.246 62.100 0.182 0.000 1.368 87 T CB -0.173 68.797 68.868 0.170 0.000 1.025 87 T HN 0.124 nan 8.240 nan 0.000 0.575 88 A N 2.963 125.939 122.820 0.261 0.000 2.569 88 A HA 0.758 5.077 4.320 -0.000 0.000 0.290 88 A C -0.711 176.983 177.584 0.184 0.000 1.136 88 A CA -0.694 51.412 52.037 0.114 0.000 0.710 88 A CB 1.541 20.438 19.000 -0.171 0.000 1.303 88 A HN 0.426 nan 8.150 nan 0.000 0.413 89 V N 1.768 121.648 119.914 -0.057 0.000 2.364 89 V HA 0.403 4.522 4.120 -0.000 0.000 0.272 89 V C -1.349 174.448 176.094 -0.495 0.000 1.036 89 V CA -0.036 62.163 62.300 -0.170 0.000 0.880 89 V CB 0.283 31.941 31.823 -0.275 0.000 0.991 89 V HN 0.642 nan 8.190 nan 0.000 0.460 90 Y N 6.232 126.237 120.300 -0.490 0.000 2.342 90 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 90 Y C -0.104 175.652 175.900 -0.241 0.000 1.067 90 Y CA -1.356 56.554 58.100 -0.316 0.000 1.128 90 Y CB 1.214 39.641 38.460 -0.055 0.000 1.200 90 Y HN 0.556 nan 8.280 nan 0.000 0.464 91 F N 0.133 120.346 119.950 0.438 0.000 2.664 91 F HA 0.777 5.304 4.527 0.000 0.000 0.317 91 F C -0.392 175.376 175.800 -0.054 0.000 1.108 91 F CA -2.407 55.753 58.000 0.267 0.000 0.957 91 F CB 0.120 39.269 39.000 0.249 0.000 1.365 91 F HN 0.523 nan 8.300 nan 0.000 0.475 92 c N 0.195 118.628 118.600 -0.278 0.000 2.505 92 c HA 1.053 5.623 4.570 -0.000 0.000 0.358 92 c C -0.184 173.590 174.090 -0.527 0.000 1.226 92 c CA -0.688 55.126 56.329 -0.858 0.000 1.900 92 c CB 0.864 42.560 42.510 -1.357 0.000 2.306 92 c HN 1.341 nan 8.230 nan 0.000 0.512 93 A N 0.917 123.359 122.820 -0.630 0.000 2.604 93 A HA 0.858 5.178 4.320 -0.000 0.000 0.295 93 A C -1.040 176.258 177.584 -0.477 0.000 1.067 93 A CA -0.485 51.124 52.037 -0.712 0.000 0.683 93 A CB 1.467 19.638 19.000 -1.383 0.000 1.281 93 A HN 1.157 nan 8.150 nan 0.000 0.407 94 K N 0.483 120.652 120.400 -0.385 0.000 2.433 94 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 94 K C -0.136 176.306 176.600 -0.265 0.000 1.015 94 K CA -0.169 55.949 56.287 -0.282 0.000 0.860 94 K CB 2.036 34.372 32.500 -0.273 0.000 1.359 94 K HN 1.044 nan 8.250 nan 0.000 0.452 95 G N 0.952 109.610 108.800 -0.236 0.000 4.126 95 G HA2 0.343 4.303 3.960 -0.000 0.000 0.282 95 G HA3 0.343 4.303 3.960 -0.000 0.000 0.282 95 G C 0.285 175.047 174.900 -0.229 0.000 1.221 95 G CA -0.377 44.618 45.100 -0.175 0.000 1.527 95 G HN 0.691 nan 8.290 nan 0.000 0.612 101 D N 1.423 121.810 120.400 -0.021 0.000 2.202 101 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 101 D C 0.019 176.438 176.300 0.198 0.000 0.967 101 D CA 1.153 55.212 54.000 0.099 0.000 0.871 101 D CB 0.797 41.595 40.800 -0.004 0.000 1.020 101 D HN 0.344 nan 8.370 nan 0.000 0.474 102 V N 1.413 121.347 119.914 0.034 0.000 2.370 102 V HA 0.435 4.555 4.120 -0.000 0.000 0.283 102 V C -1.350 174.781 176.094 0.061 0.000 1.023 102 V CA -0.644 61.716 62.300 0.099 0.000 0.857 102 V CB 0.720 32.528 31.823 -0.025 0.000 0.985 102 V HN 0.044 nan 8.190 nan 0.000 0.443 103 W N 3.755 124.988 121.300 -0.111 0.000 2.639 103 W HA 0.769 5.429 4.660 -0.001 0.000 0.347 103 W C 0.792 177.278 176.519 -0.056 0.000 1.067 103 W CA -0.479 56.792 57.345 -0.123 0.000 1.218 103 W CB 1.102 30.441 29.460 -0.202 0.000 1.393 103 W HN 0.834 nan 8.180 nan 0.000 0.557 104 G N 0.674 109.604 108.800 0.215 0.000 2.712 104 G HA2 0.130 4.090 3.960 -0.000 0.000 0.258 104 G HA3 0.130 4.090 3.960 -0.000 0.000 0.258 104 G C 0.593 175.646 174.900 0.255 0.000 1.241 104 G CA -0.451 44.760 45.100 0.185 0.000 0.923 104 G HN 0.652 nan 8.290 nan 0.000 0.548 105 Q N -0.494 119.419 119.800 0.188 0.000 2.482 105 Q HA 0.254 4.593 4.340 -0.000 0.000 0.209 105 Q C 0.968 177.104 176.000 0.226 0.000 0.961 105 Q CA 0.385 56.287 55.803 0.166 0.000 0.945 105 Q CB -0.203 28.591 28.738 0.094 0.000 1.012 105 Q HN 1.424 nan 8.270 nan 0.000 0.515 106 G N 0.950 109.948 108.800 0.330 0.000 3.277 106 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.684 106 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.684 106 G C -0.610 174.301 174.900 0.018 0.000 0.923 106 G CA -0.080 45.141 45.100 0.203 0.000 0.779 106 G HN 0.202 nan 8.290 nan 0.000 0.508 107 T N 3.422 117.950 114.554 -0.044 0.000 2.770 107 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 107 T C 0.874 175.550 174.700 -0.040 0.000 0.988 107 T CA -0.002 62.086 62.100 -0.021 0.000 0.957 107 T CB 1.318 70.191 68.868 0.008 0.000 0.930 107 T HN 0.779 nan 8.240 nan 0.000 0.443 108 T N 2.367 116.897 114.554 -0.040 0.000 2.900 108 T HA 0.360 4.710 4.350 -0.000 0.000 0.307 108 T C 0.316 174.996 174.700 -0.034 0.000 1.065 108 T CA -0.293 61.793 62.100 -0.023 0.000 1.105 108 T CB 0.550 69.395 68.868 -0.039 0.000 0.979 108 T HN 0.400 nan 8.240 nan 0.000 0.544 109 V N 2.744 122.659 119.914 0.002 0.000 3.317 109 V HA 0.125 4.245 4.120 -0.000 0.000 0.363 109 V C 0.323 176.432 176.094 0.025 0.000 1.205 109 V CA -0.804 61.468 62.300 -0.046 0.000 1.598 109 V CB 0.659 32.357 31.823 -0.208 0.000 0.958 109 V HN 1.041 nan 8.190 nan 0.000 0.534 110 T N 1.596 116.159 114.554 0.015 0.000 2.906 110 T HA 0.342 4.692 4.350 -0.000 0.000 0.320 110 T C -0.066 174.684 174.700 0.084 0.000 1.088 110 T CA 0.463 62.600 62.100 0.061 0.000 1.120 110 T CB 1.534 70.387 68.868 -0.024 0.000 1.000 110 T HN 0.242 nan 8.240 nan 0.000 0.550 111 V N 1.692 121.691 119.914 0.141 0.000 2.655 111 V HA 0.751 4.870 4.120 -0.000 0.000 0.301 111 V C -0.346 175.842 176.094 0.156 0.000 1.082 111 V CA -0.266 62.112 62.300 0.130 0.000 0.899 111 V CB 1.304 33.184 31.823 0.095 0.000 1.014 111 V HN 1.305 nan 8.190 nan 0.000 0.429 112 A N 3.599 126.517 122.820 0.164 0.000 2.452 112 A HA 0.639 4.958 4.320 -0.000 0.000 0.294 112 A C 0.425 178.051 177.584 0.069 0.000 1.010 112 A CA 0.233 52.331 52.037 0.103 0.000 0.613 112 A CB 0.670 19.734 19.000 0.108 0.000 1.363 112 A HN 1.164 nan 8.150 nan 0.000 0.463 113 S N 0.234 115.918 115.700 -0.026 0.000 2.456 113 S HA 0.444 4.914 4.470 -0.000 0.000 0.224 113 S C 1.225 175.733 174.600 -0.153 0.000 1.035 113 S CA 0.891 59.060 58.200 -0.051 0.000 0.940 113 S CB -0.552 62.618 63.200 -0.051 0.000 0.799 113 S HN 2.327 nan 8.310 nan 0.000 0.508 114 A N 2.161 124.795 122.820 -0.310 0.000 2.598 114 A HA 0.386 4.706 4.320 -0.000 0.000 0.239 114 A C 0.540 177.704 177.584 -0.700 0.000 1.032 114 A CA 0.192 51.899 52.037 -0.550 0.000 0.760 114 A CB -0.171 18.351 19.000 -0.798 0.000 0.946 114 A HN 0.391 nan 8.150 nan 0.000 0.512 115 S N 0.966 116.438 115.700 -0.380 0.000 2.713 115 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 115 S C 0.512 175.186 174.600 0.123 0.000 1.161 115 S CA -0.302 57.857 58.200 -0.068 0.000 0.999 115 S CB 0.487 63.688 63.200 0.002 0.000 1.039 115 S HN 0.860 nan 8.310 nan 0.000 0.548 116 T N 3.285 118.065 114.554 0.376 0.000 2.866 116 T HA 0.140 4.490 4.350 -0.000 0.000 0.293 116 T C -0.046 174.811 174.700 0.263 0.000 1.005 116 T CA 0.617 62.969 62.100 0.421 0.000 1.162 116 T CB -0.156 68.869 68.868 0.263 0.000 0.968 116 T HN 0.527 nan 8.240 nan 0.000 0.530 117 K N 1.126 121.700 120.400 0.290 0.000 2.480 117 K HA 0.633 4.953 4.320 -0.000 0.000 0.258 117 K C -0.090 176.592 176.600 0.136 0.000 0.990 117 K CA -0.890 55.493 56.287 0.159 0.000 0.857 117 K CB 1.932 34.490 32.500 0.096 0.000 1.384 117 K HN 0.689 nan 8.250 nan 0.000 0.446 118 G N 2.019 110.862 108.800 0.072 0.000 2.412 118 G HA2 0.470 4.430 3.960 -0.000 0.000 0.318 118 G HA3 0.470 4.430 3.960 -0.000 0.000 0.318 118 G C -2.569 172.311 174.900 -0.033 0.000 1.146 118 G CA -1.309 43.805 45.100 0.023 0.000 0.882 118 G HN 0.415 nan 8.290 nan 0.000 0.501 119 P HA 0.261 nan 4.420 nan 0.000 0.282 119 P C -0.593 176.635 177.300 -0.120 0.000 1.249 119 P CA -0.393 62.665 63.100 -0.070 0.000 0.806 119 P CB 1.579 33.191 31.700 -0.147 0.000 0.984 120 S N 1.133 116.735 115.700 -0.164 0.000 2.461 120 S HA 0.305 4.775 4.470 -0.000 0.000 0.322 120 S C 0.248 174.427 174.600 -0.701 0.000 1.063 120 S CA -0.681 57.277 58.200 -0.403 0.000 1.120 120 S CB 0.358 63.361 63.200 -0.328 0.000 0.968 120 S HN 0.194 nan 8.310 nan 0.000 0.467 121 V N 4.025 123.577 119.914 -0.602 0.000 2.583 121 V HA 0.456 4.575 4.120 -0.000 0.000 0.287 121 V C -0.683 175.009 176.094 -0.669 0.000 1.051 121 V CA -0.264 61.748 62.300 -0.479 0.000 1.010 121 V CB -0.013 31.661 31.823 -0.248 0.000 0.988 121 V HN 0.697 nan 8.190 nan 0.000 0.478 122 F N 5.037 125.010 119.950 0.037 0.000 2.536 122 F HA 0.476 5.003 4.527 -0.000 0.000 0.322 122 F C -2.231 173.607 175.800 0.063 0.000 1.144 122 F CA -2.890 55.136 58.000 0.044 0.000 0.924 122 F CB 2.069 41.094 39.000 0.041 0.000 1.181 122 F HN 0.311 nan 8.300 nan 0.000 0.438 123 P HA 0.102 nan 4.420 nan 0.000 0.264 123 P C -0.343 177.060 177.300 0.172 0.000 1.193 123 P CA 0.142 63.359 63.100 0.195 0.000 0.763 123 P CB 1.087 32.886 31.700 0.165 0.000 0.810 124 L N 2.262 123.584 121.223 0.164 0.000 3.047 124 L HA 0.354 4.694 4.340 -0.000 0.000 0.242 124 L C 1.120 178.047 176.870 0.095 0.000 1.315 124 L CA -0.820 54.091 54.840 0.119 0.000 1.042 124 L CB -0.020 42.112 42.059 0.121 0.000 1.420 124 L HN 0.342 nan 8.230 nan 0.000 0.517 125 A N 0.865 123.743 122.820 0.097 0.000 2.613 125 A HA 0.101 4.421 4.320 -0.000 0.000 0.230 125 A C -1.863 175.753 177.584 0.054 0.000 1.051 125 A CA -0.501 51.587 52.037 0.084 0.000 0.754 125 A CB -0.496 18.556 19.000 0.086 0.000 0.979 125 A HN 0.300 nan 8.150 nan 0.000 0.510 126 P HA 0.020 nan 4.420 nan 0.000 0.229 126 P C 0.334 177.653 177.300 0.030 0.000 1.485 126 P CA 0.630 63.746 63.100 0.028 0.000 1.217 126 P CB -0.531 31.191 31.700 0.037 0.000 1.852 127 S N 0.624 116.339 115.700 0.025 0.000 2.647 127 S HA -0.014 4.456 4.470 -0.000 0.000 0.251 127 S C 1.757 176.368 174.600 0.018 0.000 1.320 127 S CA 0.417 58.631 58.200 0.022 0.000 0.968 127 S CB -0.204 63.007 63.200 0.019 0.000 1.005 127 S HN 0.370 nan 8.310 nan 0.000 0.576 128 S N 0.377 116.086 115.700 0.015 0.000 2.425 128 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 128 S C 1.306 175.912 174.600 0.009 0.000 1.024 128 S CA 0.036 58.243 58.200 0.012 0.000 0.951 128 S CB -0.422 62.785 63.200 0.011 0.000 0.796 128 S HN 0.612 nan 8.310 nan 0.000 0.498 129 K N 1.967 122.373 120.400 0.009 0.000 2.555 129 K HA 0.253 4.573 4.320 -0.000 0.000 0.193 129 K C 0.982 177.586 176.600 0.007 0.000 1.032 129 K CA 0.328 56.619 56.287 0.008 0.000 1.004 129 K CB -0.493 32.012 32.500 0.008 0.000 0.804 129 K HN 0.422 nan 8.250 nan 0.000 0.496 130 S N 0.779 116.482 115.700 0.006 0.000 2.577 130 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 130 S C 0.659 175.255 174.600 -0.006 0.000 0.962 130 S CA -0.157 58.043 58.200 0.000 0.000 0.921 130 S CB 0.222 63.421 63.200 -0.002 0.000 0.789 130 S HN 0.495 nan 8.310 nan 0.000 0.497 131 T N -2.464 112.088 114.554 -0.002 0.000 2.906 131 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 131 T C 0.374 175.073 174.700 -0.002 0.000 1.075 131 T CA -0.617 61.480 62.100 -0.005 0.000 1.005 131 T CB 1.994 70.861 68.868 -0.002 0.000 1.136 131 T HN -0.204 nan 8.240 nan 0.000 0.498 132 S N -0.167 115.530 115.700 -0.004 0.000 2.549 132 S HA 0.599 5.069 4.470 -0.000 0.000 0.225 132 S C 0.946 175.545 174.600 -0.002 0.000 1.039 132 S CA 0.598 58.797 58.200 -0.002 0.000 0.942 132 S CB -0.141 63.057 63.200 -0.003 0.000 0.881 132 S HN 1.235 nan 8.310 nan 0.000 0.503 133 G N 0.191 108.989 108.800 -0.003 0.000 3.091 133 G HA2 0.278 4.238 3.960 -0.000 0.000 0.137 133 G HA3 0.278 4.238 3.960 -0.000 0.000 0.137 133 G C 0.722 175.621 174.900 -0.002 0.000 1.180 133 G CA 0.347 45.446 45.100 -0.002 0.000 1.466 133 G HN 0.247 nan 8.290 nan 0.000 0.704 134 G N 0.751 109.549 108.800 -0.004 0.000 2.813 134 G HA2 0.365 4.325 3.960 -0.000 0.000 0.209 134 G HA3 0.365 4.325 3.960 -0.000 0.000 0.209 134 G C 0.707 175.602 174.900 -0.007 0.000 1.150 134 G CA 1.670 46.768 45.100 -0.003 0.000 0.785 134 G HN 1.027 nan 8.290 nan 0.000 0.535 135 T N -0.880 113.665 114.554 -0.014 0.000 2.875 135 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 135 T C -0.367 174.317 174.700 -0.028 0.000 0.995 135 T CA -0.465 61.619 62.100 -0.027 0.000 1.060 135 T CB 2.373 71.220 68.868 -0.035 0.000 0.967 135 T HN 0.320 nan 8.240 nan 0.000 0.476 136 A N 1.835 124.629 122.820 -0.044 0.000 2.332 136 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 136 A C 0.065 177.594 177.584 -0.092 0.000 1.153 136 A CA -1.017 50.991 52.037 -0.047 0.000 0.764 136 A CB 0.696 19.680 19.000 -0.026 0.000 1.174 136 A HN 1.278 nan 8.150 nan 0.000 0.467 137 A N 2.564 125.342 122.820 -0.071 0.000 2.320 137 A HA 0.699 5.019 4.320 -0.000 0.000 0.287 137 A C -0.373 177.155 177.584 -0.093 0.000 1.181 137 A CA -0.135 51.850 52.037 -0.086 0.000 0.831 137 A CB -0.322 18.657 19.000 -0.034 0.000 1.102 137 A HN 1.867 nan 8.150 nan 0.000 0.513 138 L N 0.138 121.263 121.223 -0.164 0.000 2.518 138 L HA 1.056 5.395 4.340 -0.000 0.000 0.257 138 L C -0.125 176.642 176.870 -0.171 0.000 0.980 138 L CA -0.108 54.648 54.840 -0.140 0.000 0.837 138 L CB 1.425 43.368 42.059 -0.193 0.000 1.410 138 L HN 1.230 nan 8.230 nan 0.000 0.410 139 G N -0.911 107.909 108.800 0.033 0.000 2.451 139 G HA2 0.511 4.470 3.960 -0.000 0.000 0.292 139 G HA3 0.511 4.470 3.960 -0.000 0.000 0.292 139 G C -1.753 173.394 174.900 0.412 0.000 1.427 139 G CA -0.497 44.749 45.100 0.244 0.000 0.792 139 G HN 0.847 nan 8.290 nan 0.000 0.498 140 c N -0.555 118.369 118.600 0.540 0.000 2.351 140 c HA 0.780 5.350 4.570 -0.000 0.000 0.359 140 c C -0.127 174.098 174.090 0.225 0.000 1.193 140 c CA -0.281 56.218 56.329 0.282 0.000 2.270 140 c CB 0.966 43.531 42.510 0.091 0.000 2.369 140 c HN 0.785 nan 8.230 nan 0.000 0.553 141 L N 3.620 124.948 121.223 0.175 0.000 2.417 141 L HA 0.510 4.850 4.340 -0.000 0.000 0.259 141 L C -0.616 176.335 176.870 0.135 0.000 1.023 141 L CA 0.087 55.036 54.840 0.182 0.000 0.901 141 L CB 0.621 42.817 42.059 0.230 0.000 1.227 141 L HN 0.451 nan 8.230 nan 0.000 0.454 142 V N 4.622 124.601 119.914 0.108 0.000 2.446 142 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 142 V C 0.553 176.758 176.094 0.186 0.000 1.030 142 V CA -0.048 62.296 62.300 0.074 0.000 1.033 142 V CB 0.430 32.279 31.823 0.043 0.000 0.993 142 V HN 0.716 nan 8.190 nan 0.000 0.477 143 K N 3.195 123.682 120.400 0.144 0.000 2.259 143 K HA 0.294 4.613 4.320 -0.000 0.000 0.249 143 K C -0.400 176.296 176.600 0.161 0.000 0.942 143 K CA -0.751 55.652 56.287 0.194 0.000 0.816 143 K CB 1.181 33.852 32.500 0.287 0.000 1.155 143 K HN 0.766 nan 8.250 nan 0.000 0.428 144 D N 3.004 123.464 120.400 0.100 0.000 2.894 144 D HA -0.248 4.392 4.640 -0.000 0.000 0.216 144 D C -0.431 175.889 176.300 0.035 0.000 1.245 144 D CA 1.213 55.221 54.000 0.014 0.000 0.728 144 D CB -1.276 39.537 40.800 0.021 0.000 0.924 144 D HN 0.435 nan 8.370 nan 0.000 0.395 145 Y N -0.772 119.547 120.300 0.032 0.000 2.732 145 Y HA 0.813 5.363 4.550 -0.000 0.000 0.327 145 Y C -0.257 175.782 175.900 0.232 0.000 1.162 145 Y CA -1.764 56.303 58.100 -0.056 0.000 1.238 145 Y CB 1.261 39.507 38.460 -0.358 0.000 1.443 145 Y HN 0.062 nan 8.280 nan 0.000 0.584 146 F N -0.001 120.086 119.950 0.229 0.000 2.745 146 F HA 0.319 4.846 4.527 -0.000 0.000 0.321 146 F C -3.317 172.764 175.800 0.468 0.000 1.092 146 F CA -1.242 56.968 58.000 0.349 0.000 0.930 146 F CB 0.689 39.721 39.000 0.054 0.000 1.309 146 F HN 0.508 nan 8.300 nan 0.000 0.483 147 P HA 0.180 nan 4.420 nan 0.000 0.279 147 P C -0.961 176.438 177.300 0.165 0.000 1.276 147 P CA -0.131 62.623 63.100 -0.576 0.000 0.801 147 P CB 1.095 32.309 31.700 -0.809 0.000 1.127 148 E N 0.548 120.750 120.200 0.002 0.000 2.408 148 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 148 E C -1.816 174.739 176.600 -0.075 0.000 1.110 148 E CA -1.315 55.011 56.400 -0.124 0.000 0.929 148 E CB 0.185 29.468 29.700 -0.695 0.000 0.971 148 E HN 0.377 nan 8.360 nan 0.000 0.438 149 P HA 0.314 nan 4.420 nan 0.000 0.290 149 P C -1.407 175.845 177.300 -0.080 0.000 1.307 149 P CA -0.590 62.488 63.100 -0.037 0.000 0.948 149 P CB 1.818 33.475 31.700 -0.071 0.000 1.312 150 V N -0.115 119.711 119.914 -0.147 0.000 3.046 150 V HA 0.605 4.725 4.120 -0.000 0.000 0.316 150 V C 0.194 176.204 176.094 -0.141 0.000 1.104 150 V CA -0.388 61.796 62.300 -0.193 0.000 1.006 150 V CB 2.223 33.732 31.823 -0.523 0.000 1.058 150 V HN 0.963 nan 8.190 nan 0.000 0.440 151 T N 1.003 115.484 114.554 -0.121 0.000 2.936 151 T HA 0.809 5.159 4.350 -0.000 0.000 0.282 151 T C -0.995 173.646 174.700 -0.098 0.000 1.003 151 T CA -0.664 61.383 62.100 -0.089 0.000 1.005 151 T CB 1.700 70.521 68.868 -0.079 0.000 1.097 151 T HN 0.713 nan 8.240 nan 0.000 0.532 152 V N 1.987 121.855 119.914 -0.077 0.000 2.716 152 V HA 0.481 4.600 4.120 -0.000 0.000 0.284 152 V C -0.270 175.768 176.094 -0.093 0.000 1.129 152 V CA -0.618 61.614 62.300 -0.114 0.000 0.926 152 V CB 1.537 33.337 31.823 -0.039 0.000 1.051 152 V HN 1.383 nan 8.190 nan 0.000 0.458 153 S N 3.021 118.605 115.700 -0.194 0.000 2.759 153 S HA 0.911 5.380 4.470 -0.000 0.000 0.310 153 S C -1.413 173.007 174.600 -0.301 0.000 1.123 153 S CA -0.745 57.395 58.200 -0.099 0.000 0.959 153 S CB 2.306 65.475 63.200 -0.053 0.000 1.172 153 S HN 0.515 nan 8.310 nan 0.000 0.539 154 W N 0.057 121.368 121.300 0.018 0.000 3.022 154 W HA 0.524 5.183 4.660 -0.001 0.000 0.335 154 W C -0.349 176.201 176.519 0.051 0.000 1.133 154 W CA -0.461 56.906 57.345 0.036 0.000 1.219 154 W CB 0.963 30.439 29.460 0.028 0.000 1.409 154 W HN 0.767 nan 8.180 nan 0.000 0.507 155 N N 1.967 120.844 118.700 0.296 0.000 2.702 155 N HA -0.229 4.510 4.740 -0.000 0.000 0.255 155 N C -0.071 175.507 175.510 0.113 0.000 0.983 155 N CA 1.867 55.037 53.050 0.200 0.000 0.768 155 N CB -1.324 37.305 38.487 0.237 0.000 0.918 155 N HN 0.578 nan 8.380 nan 0.000 0.540 156 S N -2.275 113.463 115.700 0.063 0.000 3.711 156 S HA -0.142 4.328 4.470 -0.000 0.000 0.374 156 S C 1.417 176.040 174.600 0.038 0.000 0.969 156 S CA 1.726 59.942 58.200 0.027 0.000 1.198 156 S CB -1.584 61.627 63.200 0.019 0.000 0.903 156 S HN 1.334 nan 8.310 nan 0.000 0.493 157 G N 0.308 109.141 108.800 0.056 0.000 2.302 157 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 157 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 157 G C 0.669 175.611 174.900 0.071 0.000 0.995 157 G CA 0.636 45.771 45.100 0.058 0.000 0.622 157 G HN 2.022 nan 8.290 nan 0.000 0.538 158 A N -0.567 122.298 122.820 0.074 0.000 2.324 158 A HA 0.623 4.943 4.320 -0.000 0.000 0.240 158 A C 0.436 178.076 177.584 0.093 0.000 1.347 158 A CA 1.256 53.335 52.037 0.069 0.000 1.036 158 A CB -0.142 18.893 19.000 0.058 0.000 0.917 158 A HN 1.522 nan 8.150 nan 0.000 0.519 159 L N -0.674 120.619 121.223 0.115 0.000 2.676 159 L HA 0.393 4.733 4.340 -0.000 0.000 0.262 159 L C 0.381 177.313 176.870 0.104 0.000 0.965 159 L CA 0.670 55.582 54.840 0.120 0.000 0.920 159 L CB 1.181 43.358 42.059 0.196 0.000 1.260 159 L HN 0.191 nan 8.230 nan 0.000 0.422 160 T N -1.003 113.579 114.554 0.046 0.000 3.043 160 T HA 0.321 4.670 4.350 -0.000 0.000 0.272 160 T C 0.567 175.252 174.700 -0.026 0.000 0.990 160 T CA 0.417 62.533 62.100 0.026 0.000 0.897 160 T CB 0.118 69.001 68.868 0.025 0.000 1.111 160 T HN 0.497 nan 8.240 nan 0.000 0.529 161 S N -0.216 115.455 115.700 -0.049 0.000 2.617 161 S HA 0.563 5.033 4.470 -0.000 0.000 0.283 161 S C 1.609 176.114 174.600 -0.158 0.000 1.189 161 S CA 0.557 58.702 58.200 -0.092 0.000 1.036 161 S CB 0.519 63.679 63.200 -0.067 0.000 1.014 161 S HN 1.103 nan 8.310 nan 0.000 0.522 162 G N 1.736 110.414 108.800 -0.204 0.000 2.382 162 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.259 162 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.259 162 G C 0.400 175.090 174.900 -0.350 0.000 1.009 162 G CA 0.506 45.443 45.100 -0.272 0.000 0.625 162 G HN 1.124 nan 8.290 nan 0.000 0.541 163 V N -0.259 119.483 119.914 -0.286 0.000 3.367 163 V HA 0.336 4.455 4.120 -0.000 0.000 0.304 163 V C 0.838 176.827 176.094 -0.175 0.000 1.131 163 V CA 1.227 63.390 62.300 -0.228 0.000 1.233 163 V CB 0.702 32.476 31.823 -0.082 0.000 1.021 163 V HN 0.546 nan 8.190 nan 0.000 0.497 164 H N -0.614 118.372 119.070 -0.140 0.000 5.420 164 H HA 0.080 4.636 4.556 -0.000 0.000 0.806 164 H C -0.731 174.481 175.328 -0.193 0.000 1.944 164 H CA -0.553 55.360 56.048 -0.225 0.000 1.511 164 H CB 0.462 30.034 29.762 -0.318 0.000 3.954 164 H HN 0.706 nan 8.280 nan 0.000 0.682 165 T N 3.212 117.789 114.554 0.039 0.000 2.775 165 T HA 0.094 4.444 4.350 -0.000 0.000 0.287 165 T C 0.492 175.194 174.700 0.004 0.000 0.909 165 T CA -0.012 62.149 62.100 0.103 0.000 1.081 165 T CB -0.413 68.531 68.868 0.126 0.000 0.891 165 T HN 0.168 nan 8.240 nan 0.000 0.544 166 F N 4.033 124.022 119.950 0.066 0.000 2.535 166 F HA 0.237 4.764 4.527 -0.000 0.000 0.332 166 F C -1.421 174.405 175.800 0.043 0.000 1.208 166 F CA -1.719 56.297 58.000 0.027 0.000 1.330 166 F CB -0.110 38.911 39.000 0.035 0.000 1.167 166 F HN 0.343 nan 8.300 nan 0.000 0.597 167 P HA 0.218 nan 4.420 nan 0.000 0.276 167 P C -0.935 176.476 177.300 0.184 0.000 1.230 167 P CA -0.259 62.940 63.100 0.166 0.000 0.776 167 P CB 0.717 32.496 31.700 0.132 0.000 0.888 168 A N 2.820 125.733 122.820 0.155 0.000 2.455 168 A HA 0.345 4.665 4.320 -0.000 0.000 0.244 168 A C -0.262 177.429 177.584 0.178 0.000 1.099 168 A CA 0.286 52.436 52.037 0.188 0.000 0.786 168 A CB 0.077 19.169 19.000 0.153 0.000 1.051 168 A HN 0.398 nan 8.150 nan 0.000 0.508 169 V N 1.548 121.590 119.914 0.214 0.000 2.624 169 V HA 0.215 4.334 4.120 -0.000 0.000 0.294 169 V C -0.824 175.385 176.094 0.190 0.000 1.077 169 V CA -0.589 61.819 62.300 0.180 0.000 0.905 169 V CB 1.464 33.350 31.823 0.105 0.000 1.025 169 V HN 0.908 nan 8.190 nan 0.000 0.440 170 L N 6.025 127.374 121.223 0.210 0.000 2.534 170 L HA 0.330 4.669 4.340 -0.000 0.000 0.271 170 L C 0.377 177.229 176.870 -0.029 0.000 1.178 170 L CA 0.824 55.685 54.840 0.036 0.000 0.907 170 L CB 0.390 42.474 42.059 0.042 0.000 1.164 170 L HN 0.741 nan 8.230 nan 0.000 0.482 171 Q N 2.251 121.996 119.800 -0.092 0.000 2.237 171 Q HA 0.267 4.607 4.340 -0.000 0.000 0.219 171 Q C 1.021 176.966 176.000 -0.090 0.000 0.999 171 Q CA 0.177 55.937 55.803 -0.071 0.000 0.959 171 Q CB 0.819 29.515 28.738 -0.070 0.000 1.173 171 Q HN 0.796 nan 8.270 nan 0.000 0.527 172 S N -1.128 114.531 115.700 -0.068 0.000 2.727 172 S HA -0.061 4.408 4.470 -0.000 0.000 0.226 172 S C 1.153 175.698 174.600 -0.092 0.000 0.963 172 S CA 0.617 58.776 58.200 -0.068 0.000 0.950 172 S CB -0.310 62.861 63.200 -0.048 0.000 0.779 172 S HN 0.571 nan 8.310 nan 0.000 0.532 173 S N -0.225 115.403 115.700 -0.121 0.000 2.503 173 S HA 0.480 4.950 4.470 -0.000 0.000 0.217 173 S C 1.756 176.224 174.600 -0.221 0.000 0.999 173 S CA 0.342 58.452 58.200 -0.150 0.000 0.914 173 S CB -0.476 62.640 63.200 -0.141 0.000 0.782 173 S HN 1.281 nan 8.310 nan 0.000 0.520 174 G N 1.004 109.657 108.800 -0.245 0.000 2.225 174 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 174 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 174 G C -0.022 174.591 174.900 -0.479 0.000 0.988 174 G CA 0.416 45.324 45.100 -0.319 0.000 0.625 174 G HN 0.528 nan 8.290 nan 0.000 0.527 175 L N -0.559 120.408 121.223 -0.428 0.000 2.387 175 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 175 L C 0.785 177.351 176.870 -0.506 0.000 1.059 175 L CA -1.516 53.081 54.840 -0.405 0.000 0.801 175 L CB 0.620 42.525 42.059 -0.257 0.000 1.223 175 L HN 0.068 nan 8.230 nan 0.000 0.456 176 Y N -0.575 119.518 120.300 -0.344 0.000 2.593 176 Y HA 0.652 5.202 4.550 -0.000 0.000 0.330 176 Y C 0.394 176.033 175.900 -0.434 0.000 1.223 176 Y CA -0.676 57.130 58.100 -0.491 0.000 1.350 176 Y CB 1.641 39.599 38.460 -0.838 0.000 1.499 176 Y HN 0.500 nan 8.280 nan 0.000 0.554 177 S N 0.611 116.339 115.700 0.045 0.000 2.658 177 S HA 0.569 5.039 4.470 -0.000 0.000 0.312 177 S C -2.259 172.495 174.600 0.257 0.000 1.006 177 S CA -0.767 57.555 58.200 0.203 0.000 0.855 177 S CB -0.151 63.117 63.200 0.113 0.000 1.053 177 S HN 0.674 nan 8.310 nan 0.000 0.455 178 L N 1.462 122.866 121.223 0.302 0.000 2.341 178 L HA 1.037 5.377 4.340 -0.000 0.000 0.254 178 L C -0.278 176.713 176.870 0.203 0.000 1.040 178 L CA -0.642 54.341 54.840 0.239 0.000 0.837 178 L CB 1.280 43.500 42.059 0.267 0.000 1.425 178 L HN 0.450 nan 8.230 nan 0.000 0.414 179 S N -0.642 115.182 115.700 0.207 0.000 2.634 179 S HA 0.868 5.338 4.470 -0.000 0.000 0.296 179 S C -0.874 173.942 174.600 0.361 0.000 1.104 179 S CA -0.676 57.653 58.200 0.215 0.000 0.920 179 S CB 1.766 65.018 63.200 0.086 0.000 1.111 179 S HN 0.842 nan 8.310 nan 0.000 0.493 180 S N 0.498 116.419 115.700 0.369 0.000 2.549 180 S HA 0.869 5.339 4.470 -0.000 0.000 0.280 180 S C -1.054 173.769 174.600 0.371 0.000 1.109 180 S CA -0.552 57.915 58.200 0.445 0.000 0.905 180 S CB 0.995 64.528 63.200 0.555 0.000 1.081 180 S HN 0.854 nan 8.310 nan 0.000 0.477 181 V N 0.447 120.499 119.914 0.230 0.000 3.202 181 V HA 1.019 5.139 4.120 -0.000 0.000 0.306 181 V C -0.833 175.107 176.094 -0.257 0.000 1.283 181 V CA -0.804 61.506 62.300 0.015 0.000 1.065 181 V CB 1.394 33.309 31.823 0.154 0.000 1.079 181 V HN 1.092 nan 8.190 nan 0.000 0.448 182 V N 1.166 120.865 119.914 -0.358 0.000 3.019 182 V HA 0.413 4.533 4.120 -0.000 0.000 0.248 182 V C -0.205 175.659 176.094 -0.382 0.000 1.660 182 V CA 0.472 62.501 62.300 -0.451 0.000 0.874 182 V CB 1.599 32.960 31.823 -0.769 0.000 1.161 182 V HN 1.764 nan 8.190 nan 0.000 0.491 183 T N 4.383 118.784 114.554 -0.255 0.000 2.870 183 T HA 0.670 5.020 4.350 -0.000 0.000 0.300 183 T C 0.030 174.614 174.700 -0.193 0.000 0.989 183 T CA 0.306 62.293 62.100 -0.188 0.000 1.139 183 T CB 1.288 70.081 68.868 -0.125 0.000 0.920 183 T HN 1.848 nan 8.240 nan 0.000 0.537 184 V N -0.454 119.362 119.914 -0.163 0.000 3.141 184 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 184 V C -3.153 172.927 176.094 -0.022 0.000 1.157 184 V CA -3.531 58.711 62.300 -0.098 0.000 1.041 184 V CB 1.541 33.291 31.823 -0.122 0.000 1.071 184 V HN 0.603 nan 8.190 nan 0.000 0.441 185 P HA 0.247 nan 4.420 nan 0.000 0.266 185 P C 0.780 178.107 177.300 0.043 0.000 1.215 185 P CA 0.402 63.518 63.100 0.026 0.000 0.763 185 P CB 0.949 32.669 31.700 0.033 0.000 0.806 186 S N 2.025 117.740 115.700 0.026 0.000 2.402 186 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 186 S C 1.591 176.214 174.600 0.038 0.000 1.030 186 S CA 1.910 60.129 58.200 0.031 0.000 1.003 186 S CB -0.638 62.572 63.200 0.018 0.000 0.813 186 S HN 0.637 nan 8.310 nan 0.000 0.477 187 S N 0.814 116.533 115.700 0.031 0.000 2.650 187 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 187 S C 1.119 175.735 174.600 0.028 0.000 0.960 187 S CA 0.388 58.603 58.200 0.025 0.000 0.925 187 S CB -0.112 63.097 63.200 0.016 0.000 0.775 187 S HN 0.477 nan 8.310 nan 0.000 0.525 188 S N -0.033 115.696 115.700 0.050 0.000 2.650 188 S HA 0.420 4.890 4.470 -0.000 0.000 0.240 188 S C 0.983 175.610 174.600 0.044 0.000 1.007 188 S CA -0.583 57.644 58.200 0.045 0.000 0.984 188 S CB -0.392 62.858 63.200 0.082 0.000 0.910 188 S HN 0.411 nan 8.310 nan 0.000 0.509 189 L N 1.259 122.526 121.223 0.073 0.000 1.995 189 L HA 0.260 4.600 4.340 -0.000 0.000 0.206 189 L C 2.588 179.465 176.870 0.012 0.000 1.098 189 L CA 1.204 56.101 54.840 0.095 0.000 0.762 189 L CB -1.198 40.933 42.059 0.120 0.000 0.900 189 L HN 0.529 nan 8.230 nan 0.000 0.441 190 G N -1.096 107.714 108.800 0.016 0.000 3.028 190 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.205 190 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.205 190 G C 1.049 175.933 174.900 -0.027 0.000 1.182 190 G CA 1.051 46.151 45.100 -0.001 0.000 0.860 190 G HN 0.530 nan 8.290 nan 0.000 0.507 191 T N -3.184 111.337 114.554 -0.056 0.000 3.057 191 T HA 0.204 4.553 4.350 -0.000 0.000 0.254 191 T C 0.718 175.342 174.700 -0.128 0.000 0.965 191 T CA -0.183 61.876 62.100 -0.070 0.000 0.978 191 T CB 0.308 69.148 68.868 -0.046 0.000 1.169 191 T HN 0.158 nan 8.240 nan 0.000 0.489 192 Q N 2.735 122.397 119.800 -0.229 0.000 2.314 192 Q HA 0.476 4.816 4.340 -0.000 0.000 0.259 192 Q C -0.943 174.677 176.000 -0.634 0.000 0.951 192 Q CA -0.130 55.439 55.803 -0.390 0.000 0.909 192 Q CB 0.976 29.449 28.738 -0.442 0.000 1.236 192 Q HN 0.190 nan 8.270 nan 0.000 0.444 193 T N 5.020 119.347 114.554 -0.378 0.000 2.901 193 T HA 0.198 4.548 4.350 -0.000 0.000 0.301 193 T C -0.892 173.671 174.700 -0.228 0.000 1.012 193 T CA 0.345 62.298 62.100 -0.245 0.000 1.135 193 T CB 0.068 68.888 68.868 -0.080 0.000 0.936 193 T HN 0.361 nan 8.240 nan 0.000 0.539 194 Y N 2.924 123.293 120.300 0.116 0.000 2.712 194 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 194 Y C 0.107 176.134 175.900 0.212 0.000 0.995 194 Y CA -1.279 56.943 58.100 0.204 0.000 1.283 194 Y CB 0.189 38.781 38.460 0.220 0.000 1.092 194 Y HN 0.484 nan 8.280 nan 0.000 0.519 195 I N 3.406 124.162 120.570 0.309 0.000 2.339 195 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 195 I C -0.196 175.853 176.117 -0.114 0.000 0.994 195 I CA -0.908 60.446 61.300 0.091 0.000 1.191 195 I CB 1.001 39.020 38.000 0.033 0.000 1.343 195 I HN 0.571 nan 8.210 nan 0.000 0.458 196 c N 3.938 122.268 118.600 -0.450 0.000 2.285 196 c HA 0.515 5.085 4.570 -0.000 0.000 0.335 196 c C -0.114 173.664 174.090 -0.520 0.000 1.267 196 c CA -0.869 54.850 56.329 -1.017 0.000 1.762 196 c CB -1.009 40.517 42.510 -1.641 0.000 2.365 196 c HN 0.776 nan 8.230 nan 0.000 0.527 197 N N 3.088 121.537 118.700 -0.418 0.000 2.439 197 N HA 0.564 5.303 4.740 -0.000 0.000 0.249 197 N C -0.592 174.780 175.510 -0.230 0.000 1.003 197 N CA -0.389 52.516 53.050 -0.241 0.000 0.942 197 N CB 1.540 39.936 38.487 -0.152 0.000 1.115 197 N HN 0.655 nan 8.380 nan 0.000 0.505 198 V N 1.871 121.669 119.914 -0.194 0.000 2.769 198 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 198 V C -0.165 175.862 176.094 -0.112 0.000 1.058 198 V CA -0.962 61.241 62.300 -0.162 0.000 0.952 198 V CB 1.920 33.639 31.823 -0.174 0.000 1.019 198 V HN 0.809 nan 8.190 nan 0.000 0.445 199 N N 0.827 119.472 118.700 -0.092 0.000 2.478 199 N HA 0.259 4.998 4.740 -0.000 0.000 0.291 199 N C -1.495 173.997 175.510 -0.029 0.000 1.090 199 N CA -0.580 52.436 53.050 -0.057 0.000 0.911 199 N CB 1.444 39.895 38.487 -0.061 0.000 1.546 199 N HN 0.926 nan 8.380 nan 0.000 0.500 200 H N 4.336 123.336 119.070 -0.117 0.000 2.690 200 H HA 0.201 4.757 4.556 -0.000 0.000 0.280 200 H C 0.459 175.749 175.328 -0.065 0.000 1.138 200 H CA -0.279 55.699 56.048 -0.118 0.000 1.241 200 H CB 1.017 30.717 29.762 -0.103 0.000 1.394 200 H HN 0.636 nan 8.280 nan 0.000 0.489 201 K N 3.523 123.773 120.400 -0.250 0.000 2.032 201 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 201 K C -1.034 175.437 176.600 -0.215 0.000 1.048 201 K CA 1.093 57.266 56.287 -0.190 0.000 0.927 201 K CB -0.788 31.614 32.500 -0.165 0.000 0.712 201 K HN 0.473 nan 8.250 nan 0.000 0.441 202 P HA -0.127 nan 4.420 nan 0.000 0.231 202 P C 0.301 177.564 177.300 -0.061 0.000 1.154 202 P CA 1.337 64.289 63.100 -0.246 0.000 0.762 202 P CB 0.025 31.511 31.700 -0.356 0.000 0.790 203 S N -4.095 111.602 115.700 -0.006 0.000 3.101 203 S HA 0.148 4.618 4.470 -0.000 0.000 0.252 203 S C 0.397 175.036 174.600 0.065 0.000 0.920 203 S CA -0.536 57.732 58.200 0.113 0.000 1.158 203 S CB -1.264 62.107 63.200 0.285 0.000 1.125 203 S HN -0.138 nan 8.310 nan 0.000 0.608 204 N N 2.037 120.741 118.700 0.007 0.000 2.685 204 N HA -0.136 4.604 4.740 -0.000 0.000 0.251 204 N C -0.518 175.001 175.510 0.015 0.000 1.020 204 N CA 1.659 54.707 53.050 -0.002 0.000 0.762 204 N CB -1.417 37.067 38.487 -0.005 0.000 0.958 204 N HN 0.681 nan 8.380 nan 0.000 0.539 205 T N 0.202 114.781 114.554 0.042 0.000 2.907 205 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 205 T C 0.540 175.245 174.700 0.008 0.000 1.004 205 T CA -0.475 61.645 62.100 0.033 0.000 1.063 205 T CB 1.806 70.707 68.868 0.055 0.000 0.992 205 T HN 0.017 nan 8.240 nan 0.000 0.483 206 K N 2.193 122.583 120.400 -0.016 0.000 2.865 206 K HA 0.396 4.716 4.320 -0.000 0.000 0.215 206 K C -0.962 175.606 176.600 -0.054 0.000 1.120 206 K CA -0.375 55.890 56.287 -0.038 0.000 1.037 206 K CB 1.336 33.814 32.500 -0.037 0.000 1.233 206 K HN 0.290 nan 8.250 nan 0.000 0.577 207 V N 1.417 121.288 119.914 -0.072 0.000 3.083 207 V HA 0.184 4.304 4.120 -0.000 0.000 0.306 207 V C -0.160 175.870 176.094 -0.107 0.000 1.077 207 V CA -0.074 62.173 62.300 -0.088 0.000 1.073 207 V CB 1.249 33.005 31.823 -0.111 0.000 1.081 207 V HN 0.687 nan 8.190 nan 0.000 0.474 208 D N 0.581 120.920 120.400 -0.102 0.000 2.934 208 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 208 D C -0.686 175.562 176.300 -0.087 0.000 1.293 208 D CA -0.651 53.281 54.000 -0.113 0.000 0.812 208 D CB 0.352 41.098 40.800 -0.089 0.000 1.439 208 D HN 0.313 nan 8.370 nan 0.000 0.555 209 K N 1.235 121.577 120.400 -0.095 0.000 2.382 209 K HA 0.167 4.487 4.320 -0.000 0.000 0.275 209 K C -0.097 176.497 176.600 -0.011 0.000 1.009 209 K CA -0.294 55.967 56.287 -0.043 0.000 0.970 209 K CB 0.791 33.270 32.500 -0.035 0.000 0.934 209 K HN 0.186 nan 8.250 nan 0.000 0.479 210 K N 4.267 124.686 120.400 0.032 0.000 2.263 210 K HA 0.189 4.509 4.320 -0.000 0.000 0.282 210 K C -1.121 175.552 176.600 0.121 0.000 1.089 210 K CA -0.644 55.687 56.287 0.073 0.000 0.907 210 K CB 0.543 33.079 32.500 0.060 0.000 1.148 210 K HN 0.379 nan 8.250 nan 0.000 0.470 211 V N 5.290 125.318 119.914 0.190 0.000 2.427 211 V HA 0.134 4.254 4.120 -0.000 0.000 0.268 211 V C 0.037 176.271 176.094 0.233 0.000 1.046 211 V CA -0.126 62.308 62.300 0.224 0.000 0.970 211 V CB 0.726 32.733 31.823 0.308 0.000 1.001 211 V HN 0.801 nan 8.190 nan 0.000 0.476 212 E N 5.408 125.709 120.200 0.169 0.000 2.263 212 E HA 0.522 4.872 4.350 -0.000 0.000 0.264 212 E C -2.501 174.176 176.600 0.127 0.000 0.923 212 E CA -1.915 54.573 56.400 0.147 0.000 0.802 212 E CB 1.680 31.440 29.700 0.099 0.000 1.228 212 E HN 0.442 nan 8.360 nan 0.000 0.417 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.154 63.100 0.089 0.000 0.800 213 P CB 0.000 31.750 31.700 0.083 0.000 0.726