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 2j43_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASHHLRXHFK TLPAGESLGS LGLWVWGDVD QPSKDWPNGA ITXTKAKKDD DATA SEQUENCE YGYYLDVPLA AKHRQQVSYL INNKAGENLS KDQHISLLTP KXNEVWIDEN DATA SEQUENCE YHAHAYRPLK EGYLRINYHN QSGHYDNLAV WTFKDVKTPT TDWPNGLDLS DATA SEQUENCE HKGHYGAYVD VPLKEGANEI GFLILDKSKT GDAIKVQPKD YLFKELDNHT DATA SEQUENCE QVFVKDTDPK VYNNPYYID 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.582 177.584 -0.004 0.000 1.274 5 A CA 0.000 52.046 52.037 0.016 0.000 0.836 5 A CB 0.000 19.027 19.000 0.045 0.000 0.831 6 S N 0.554 116.229 115.700 -0.042 0.000 2.489 6 S HA 0.105 4.574 4.470 -0.003 0.000 0.228 6 S C 0.450 174.817 174.600 -0.389 0.000 0.995 6 S CA 0.819 58.895 58.200 -0.206 0.000 0.934 6 S CB -0.243 62.793 63.200 -0.272 0.000 0.771 6 S HN 0.652 nan 8.310 nan 0.000 0.522 7 H N 0.644 119.732 119.070 0.030 0.000 2.768 7 H HA 0.427 4.981 4.556 -0.003 0.000 0.371 7 H C -0.480 174.881 175.328 0.055 0.000 1.151 7 H CA -0.604 55.442 56.048 -0.004 0.000 1.165 7 H CB 1.650 31.384 29.762 -0.046 0.000 1.722 7 H HN 0.375 nan 8.280 nan 0.000 0.543 8 H N 0.969 120.088 119.070 0.081 0.000 2.980 8 H HA 0.368 4.922 4.556 -0.003 0.000 0.367 8 H C -1.609 173.713 175.328 -0.010 0.000 1.206 8 H CA -1.046 55.013 56.048 0.019 0.000 1.126 8 H CB 2.340 32.097 29.762 -0.008 0.000 1.838 8 H HN 0.352 nan 8.280 nan 0.000 0.552 9 L N 2.307 123.563 121.223 0.055 0.000 2.294 9 L HA 0.407 4.745 4.340 -0.003 0.000 0.283 9 L C 0.493 177.360 176.870 -0.004 0.000 1.015 9 L CA -0.378 54.433 54.840 -0.048 0.000 0.831 9 L CB 0.942 42.955 42.059 -0.077 0.000 1.217 9 L HN 0.786 nan 8.230 nan 0.000 0.420 13 F N 2.100 122.263 119.950 0.355 0.000 2.436 13 F HA 0.306 4.831 4.527 -0.003 0.000 0.340 13 F C 1.418 177.406 175.800 0.313 0.000 1.113 13 F CA -0.880 57.301 58.000 0.302 0.000 1.022 13 F CB 1.782 40.892 39.000 0.183 0.000 1.128 13 F HN 0.441 nan 8.300 nan 0.000 0.466 14 K N 0.919 121.502 120.400 0.306 0.000 2.025 14 K HA 0.047 4.365 4.320 -0.003 0.000 0.207 14 K C -0.119 176.489 176.600 0.013 0.000 1.049 14 K CA 1.296 57.500 56.287 -0.139 0.000 0.933 14 K CB 0.109 32.454 32.500 -0.258 0.000 0.714 14 K HN 0.655 nan 8.250 nan 0.000 0.438 15 T N 0.644 115.238 114.554 0.067 0.000 3.011 15 T HA 0.390 4.738 4.350 -0.003 0.000 0.303 15 T C -0.801 173.930 174.700 0.052 0.000 0.997 15 T CA -0.739 61.395 62.100 0.057 0.000 1.007 15 T CB 1.355 70.222 68.868 -0.002 0.000 1.017 15 T HN -0.010 nan 8.240 nan 0.000 0.443 16 L N 2.998 124.249 121.223 0.045 0.000 2.439 16 L HA 0.475 4.813 4.340 -0.003 0.000 0.259 16 L C -1.903 174.971 176.870 0.007 0.000 1.129 16 L CA -2.389 52.440 54.840 -0.019 0.000 0.803 16 L CB 0.099 42.072 42.059 -0.142 0.000 1.161 16 L HN 0.347 nan 8.230 nan 0.000 0.462 17 P HA -0.006 nan 4.420 nan 0.000 0.262 17 P C -0.715 176.591 177.300 0.010 0.000 1.182 17 P CA -0.089 63.034 63.100 0.039 0.000 0.761 17 P CB 0.416 32.135 31.700 0.031 0.000 0.795 18 A N 3.731 126.564 122.820 0.021 0.000 2.546 18 A HA 0.396 4.714 4.320 -0.003 0.000 0.243 18 A C 1.638 179.224 177.584 0.002 0.000 1.063 18 A CA 0.622 52.667 52.037 0.013 0.000 0.757 18 A CB -1.154 17.857 19.000 0.020 0.000 0.991 18 A HN 0.924 nan 8.150 nan 0.000 0.503 19 G N 1.396 110.195 108.800 -0.002 0.000 2.168 19 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.263 19 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.263 19 G C 0.058 174.947 174.900 -0.019 0.000 0.977 19 G CA 0.546 45.641 45.100 -0.007 0.000 0.659 19 G HN 0.821 nan 8.290 nan 0.000 0.533 20 E N 0.783 120.965 120.200 -0.030 0.000 2.216 20 E HA 0.494 4.843 4.350 -0.003 0.000 0.279 20 E C 0.089 176.650 176.600 -0.064 0.000 0.997 20 E CA -0.247 56.125 56.400 -0.046 0.000 0.817 20 E CB 1.450 31.118 29.700 -0.052 0.000 1.096 20 E HN 0.181 nan 8.360 nan 0.000 0.393 21 S N 2.544 118.207 115.700 -0.062 0.000 2.565 21 S HA 0.115 4.583 4.470 -0.003 0.000 0.276 21 S C 1.809 176.350 174.600 -0.099 0.000 1.326 21 S CA -0.419 57.739 58.200 -0.070 0.000 1.045 21 S CB 0.540 63.709 63.200 -0.052 0.000 0.918 21 S HN 0.425 nan 8.310 nan 0.000 0.505 22 L N 2.342 123.491 121.223 -0.123 0.000 2.129 22 L HA -0.122 4.216 4.340 -0.003 0.000 0.212 22 L C 2.558 179.365 176.870 -0.105 0.000 1.087 22 L CA 1.359 56.109 54.840 -0.149 0.000 0.757 22 L CB -0.864 41.094 42.059 -0.167 0.000 0.896 22 L HN 0.875 nan 8.230 nan 0.000 0.434 23 G N -1.511 107.243 108.800 -0.077 0.000 2.559 23 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.216 23 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.216 23 G C 1.453 176.314 174.900 -0.065 0.000 1.126 23 G CA 0.814 45.876 45.100 -0.062 0.000 0.778 23 G HN 0.400 nan 8.290 nan 0.000 0.543 24 S N -0.626 115.031 115.700 -0.073 0.000 2.559 24 S HA 0.362 4.830 4.470 -0.003 0.000 0.226 24 S C 0.448 174.994 174.600 -0.089 0.000 1.000 24 S CA -0.452 57.702 58.200 -0.076 0.000 0.948 24 S CB 0.460 63.620 63.200 -0.067 0.000 0.870 24 S HN 0.141 nan 8.310 nan 0.000 0.497 25 L N 1.926 123.091 121.223 -0.097 0.000 2.307 25 L HA 0.688 5.026 4.340 -0.003 0.000 0.282 25 L C 0.452 177.267 176.870 -0.092 0.000 1.051 25 L CA -0.582 54.196 54.840 -0.104 0.000 0.804 25 L CB 1.407 43.386 42.059 -0.134 0.000 1.197 25 L HN 0.179 nan 8.230 nan 0.000 0.431 26 G N 2.464 111.222 108.800 -0.070 0.000 2.524 26 G HA2 0.587 4.546 3.960 -0.003 0.000 0.310 26 G HA3 0.587 4.546 3.960 -0.003 0.000 0.310 26 G C -1.829 173.095 174.900 0.041 0.000 1.279 26 G CA -0.513 44.577 45.100 -0.018 0.000 0.974 26 G HN 0.340 nan 8.290 nan 0.000 0.484 27 L N 2.418 123.685 121.223 0.073 0.000 2.276 27 L HA 0.551 4.889 4.340 -0.003 0.000 0.286 27 L C -0.754 176.272 176.870 0.261 0.000 1.024 27 L CA -1.255 53.678 54.840 0.155 0.000 0.826 27 L CB 0.784 42.897 42.059 0.089 0.000 1.211 27 L HN 0.613 nan 8.230 nan 0.000 0.422 28 W N 7.929 129.355 121.300 0.211 0.000 2.376 28 W HA 0.624 5.282 4.660 -0.003 0.000 0.312 28 W C -1.385 175.404 176.519 0.450 0.000 1.060 28 W CA -0.680 56.844 57.345 0.299 0.000 1.221 28 W CB 1.694 31.376 29.460 0.370 0.000 1.281 28 W HN 0.452 nan 8.180 nan 0.000 0.456 29 V N 5.101 125.086 119.914 0.118 0.000 2.823 29 V HA 0.818 4.937 4.120 -0.003 0.000 0.312 29 V C -1.160 175.133 176.094 0.332 0.000 1.072 29 V CA -0.780 61.664 62.300 0.240 0.000 0.937 29 V CB 1.423 33.299 31.823 0.088 0.000 1.013 29 V HN 0.717 nan 8.190 nan 0.000 0.430 30 W N 1.728 123.059 121.300 0.052 0.000 3.069 30 W HA 0.954 5.612 4.660 -0.003 0.000 0.390 30 W C 0.324 176.889 176.519 0.077 0.000 1.130 30 W CA -0.322 57.053 57.345 0.049 0.000 1.138 30 W CB 0.237 29.755 29.460 0.096 0.000 1.497 30 W HN 1.759 nan 8.180 nan 0.000 0.600 31 G N 0.807 109.763 108.800 0.260 0.000 2.512 31 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.254 31 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.254 31 G C -0.363 174.583 174.900 0.077 0.000 1.199 31 G CA 0.376 45.541 45.100 0.109 0.000 0.941 31 G HN 0.786 nan 8.290 nan 0.000 0.569 32 D N 1.781 122.201 120.400 0.033 0.000 3.085 32 D HA 0.362 5.000 4.640 -0.003 0.000 0.243 32 D C 1.081 177.392 176.300 0.018 0.000 1.232 32 D CA 0.790 54.809 54.000 0.031 0.000 0.913 32 D CB -0.112 40.698 40.800 0.017 0.000 1.108 32 D HN 0.846 nan 8.370 nan 0.000 0.468 33 V N -2.573 117.359 119.914 0.030 0.000 2.834 33 V HA 0.301 4.420 4.120 -0.003 0.000 0.313 33 V C 1.273 177.384 176.094 0.028 0.000 1.060 33 V CA -0.788 61.526 62.300 0.024 0.000 0.989 33 V CB 2.107 33.942 31.823 0.021 0.000 1.041 33 V HN -0.185 nan 8.190 nan 0.000 0.459 34 D N 0.618 121.033 120.400 0.024 0.000 2.117 34 D HA -0.095 4.543 4.640 -0.003 0.000 0.197 34 D C 0.692 177.000 176.300 0.012 0.000 0.987 34 D CA 1.587 55.601 54.000 0.023 0.000 0.829 34 D CB 0.244 41.059 40.800 0.024 0.000 0.961 34 D HN 0.662 nan 8.370 nan 0.000 0.460 35 Q N 0.496 120.295 119.800 -0.001 0.000 2.695 35 Q HA 0.319 4.657 4.340 -0.003 0.000 0.246 35 Q C -2.498 173.476 176.000 -0.044 0.000 0.961 35 Q CA -1.640 54.152 55.803 -0.019 0.000 0.708 35 Q CB 1.680 30.400 28.738 -0.029 0.000 1.282 35 Q HN 0.187 nan 8.270 nan 0.000 0.482 36 P HA 0.014 nan 4.420 nan 0.000 0.266 36 P C -0.229 176.955 177.300 -0.194 0.000 1.193 36 P CA 0.386 63.454 63.100 -0.052 0.000 0.770 36 P CB 0.669 32.385 31.700 0.027 0.000 0.836 37 S N 2.115 117.553 115.700 -0.437 0.000 2.560 37 S HA 0.175 4.643 4.470 -0.003 0.000 0.284 37 S C 0.311 174.511 174.600 -0.667 0.000 1.327 37 S CA -0.067 57.613 58.200 -0.868 0.000 1.055 37 S CB -0.093 61.883 63.200 -2.039 0.000 0.868 37 S HN 0.446 nan 8.310 nan 0.000 0.506 38 K N 0.698 120.865 120.400 -0.387 0.000 2.482 38 K HA 0.573 4.891 4.320 -0.003 0.000 0.257 38 K C -1.461 175.294 176.600 0.258 0.000 0.969 38 K CA -0.878 55.423 56.287 0.024 0.000 0.842 38 K CB 1.100 33.614 32.500 0.025 0.000 1.359 38 K HN 0.364 nan 8.250 nan 0.000 0.441 39 D N 1.371 122.002 120.400 0.386 0.000 3.515 39 D HA -0.173 4.465 4.640 -0.003 0.000 0.247 39 D C -1.022 175.564 176.300 0.477 0.000 1.084 39 D CA 0.484 54.689 54.000 0.342 0.000 1.030 39 D CB -0.178 40.730 40.800 0.180 0.000 0.946 39 D HN 0.612 nan 8.370 nan 0.000 0.420 40 W N 4.319 125.751 121.300 0.220 0.000 2.223 40 W HA 0.242 4.900 4.660 -0.003 0.000 0.334 40 W C -1.447 175.032 176.519 -0.067 0.000 1.334 40 W CA -0.853 56.414 57.345 -0.130 0.000 1.246 40 W CB 0.615 29.830 29.460 -0.408 0.000 1.184 40 W HN 0.304 nan 8.180 nan 0.000 0.563 41 P HA 0.017 nan 4.420 nan 0.000 0.267 41 P C 0.529 177.642 177.300 -0.312 0.000 1.289 41 P CA 0.431 62.816 63.100 -1.192 0.000 0.866 41 P CB 0.419 31.227 31.700 -1.486 0.000 1.309 42 N N 0.711 119.350 118.700 -0.101 0.000 2.457 42 N HA -0.020 4.719 4.740 -0.003 0.000 0.180 42 N C 1.887 177.440 175.510 0.072 0.000 1.050 42 N CA 1.028 54.062 53.050 -0.026 0.000 0.906 42 N CB -0.713 37.754 38.487 -0.032 0.000 0.968 42 N HN 0.212 nan 8.380 nan 0.000 0.445 43 G N 0.113 109.036 108.800 0.205 0.000 2.679 43 G HA2 0.097 4.055 3.960 -0.003 0.000 0.212 43 G HA3 0.097 4.055 3.960 -0.003 0.000 0.212 43 G C 0.638 175.548 174.900 0.016 0.000 1.137 43 G CA 0.357 45.524 45.100 0.111 0.000 0.787 43 G HN 0.397 nan 8.290 nan 0.000 0.534 44 A N 0.003 122.937 122.820 0.190 0.000 2.448 44 A HA 0.450 4.769 4.320 -0.003 0.000 0.239 44 A C 0.414 178.013 177.584 0.024 0.000 1.080 44 A CA -0.362 51.761 52.037 0.144 0.000 0.779 44 A CB 0.218 19.385 19.000 0.278 0.000 1.026 44 A HN 0.276 nan 8.150 nan 0.000 0.499 45 I N 1.357 121.932 120.570 0.008 0.000 2.598 45 I HA 0.030 4.198 4.170 -0.003 0.000 0.284 45 I C 1.421 177.530 176.117 -0.013 0.000 1.140 45 I CA 0.215 61.508 61.300 -0.011 0.000 1.420 45 I CB 0.386 38.381 38.000 -0.009 0.000 1.387 45 I HN 0.803 nan 8.210 nan 0.000 0.553 49 K N 1.987 122.347 120.400 -0.066 0.000 2.432 49 K HA 0.571 4.889 4.320 -0.003 0.000 0.196 49 K C 1.196 177.732 176.600 -0.106 0.000 1.038 49 K CA 0.547 56.789 56.287 -0.074 0.000 0.986 49 K CB 0.025 32.485 32.500 -0.068 0.000 0.782 49 K HN 0.642 nan 8.250 nan 0.000 0.485 50 A N 1.933 124.696 122.820 -0.095 0.000 2.425 50 A HA 0.154 4.472 4.320 -0.003 0.000 0.242 50 A C -0.240 177.289 177.584 -0.091 0.000 1.077 50 A CA 0.163 52.138 52.037 -0.104 0.000 0.781 50 A CB 0.326 19.320 19.000 -0.010 0.000 1.020 50 A HN 0.093 nan 8.150 nan 0.000 0.494 51 K N 0.412 120.632 120.400 -0.300 0.000 2.318 51 K HA 0.377 4.695 4.320 -0.003 0.000 0.249 51 K C -0.812 175.709 176.600 -0.133 0.000 0.942 51 K CA -0.955 55.187 56.287 -0.242 0.000 0.808 51 K CB 1.952 34.195 32.500 -0.429 0.000 1.189 51 K HN 0.595 nan 8.250 nan 0.000 0.428 52 K N 2.350 122.676 120.400 -0.123 0.000 2.298 52 K HA 0.053 4.371 4.320 -0.003 0.000 0.280 52 K C -0.708 175.897 176.600 0.009 0.000 1.032 52 K CA 0.237 56.322 56.287 -0.336 0.000 0.958 52 K CB 0.463 32.745 32.500 -0.365 0.000 0.978 52 K HN 0.630 nan 8.250 nan 0.000 0.472 53 D N 0.793 121.228 120.400 0.059 0.000 2.732 53 D HA 0.129 4.767 4.640 -0.003 0.000 0.292 53 D C 0.204 176.561 176.300 0.096 0.000 1.135 53 D CA -0.585 53.508 54.000 0.155 0.000 1.071 53 D CB 0.309 41.269 40.800 0.265 0.000 1.457 53 D HN 0.450 nan 8.370 nan 0.000 0.547 54 D N -1.525 118.944 120.400 0.116 0.000 2.123 54 D HA -0.226 4.412 4.640 -0.003 0.000 0.196 54 D C 1.521 177.902 176.300 0.134 0.000 0.992 54 D CA 1.296 55.354 54.000 0.097 0.000 0.833 54 D CB -0.209 40.645 40.800 0.090 0.000 0.954 54 D HN 0.402 nan 8.370 nan 0.000 0.455 55 Y N -0.684 119.667 120.300 0.085 0.000 2.314 55 Y HA 0.159 4.707 4.550 -0.003 0.000 0.293 55 Y C 1.305 177.282 175.900 0.129 0.000 1.129 55 Y CA 1.616 59.784 58.100 0.114 0.000 1.201 55 Y CB 0.267 38.838 38.460 0.185 0.000 0.999 55 Y HN 0.096 nan 8.280 nan 0.000 0.541 56 G N -2.274 106.630 108.800 0.174 0.000 2.419 56 G HA2 0.022 3.980 3.960 -0.003 0.000 0.061 56 G HA3 0.022 3.980 3.960 -0.003 0.000 0.061 56 G C -1.617 173.315 174.900 0.054 0.000 0.907 56 G CA -0.494 44.677 45.100 0.117 0.000 1.174 56 G HN 0.006 nan 8.290 nan 0.000 0.468 57 Y N 0.362 120.846 120.300 0.307 0.000 2.524 57 Y HA 0.730 5.278 4.550 -0.003 0.000 0.344 57 Y C -0.236 175.887 175.900 0.371 0.000 1.012 57 Y CA -0.680 57.583 58.100 0.272 0.000 1.068 57 Y CB 2.263 40.816 38.460 0.155 0.000 1.249 57 Y HN 0.755 nan 8.280 nan 0.000 0.468 58 Y N 0.748 121.195 120.300 0.245 0.000 2.553 58 Y HA 0.860 5.408 4.550 -0.003 0.000 0.347 58 Y C -2.238 173.687 175.900 0.040 0.000 1.019 58 Y CA -1.655 56.462 58.100 0.028 0.000 1.032 58 Y CB 1.682 39.945 38.460 -0.328 0.000 1.284 58 Y HN 0.496 nan 8.280 nan 0.000 0.466 59 L N 2.970 124.199 121.223 0.009 0.000 2.493 59 L HA 0.510 4.849 4.340 -0.003 0.000 0.265 59 L C -1.940 174.925 176.870 -0.010 0.000 0.954 59 L CA -0.621 54.198 54.840 -0.035 0.000 0.844 59 L CB 2.031 44.122 42.059 0.054 0.000 1.302 59 L HN 0.800 nan 8.230 nan 0.000 0.405 60 D N 3.794 124.177 120.400 -0.029 0.000 2.249 60 D HA 0.435 5.073 4.640 -0.003 0.000 0.246 60 D C -0.599 175.692 176.300 -0.016 0.000 1.114 60 D CA 0.148 54.136 54.000 -0.020 0.000 0.854 60 D CB 2.085 42.798 40.800 -0.146 0.000 1.132 60 D HN 0.255 nan 8.370 nan 0.000 0.461 61 V N 5.058 124.987 119.914 0.024 0.000 2.334 61 V HA 0.267 4.385 4.120 -0.003 0.000 0.281 61 V C -2.178 173.950 176.094 0.056 0.000 1.016 61 V CA -1.872 60.440 62.300 0.019 0.000 0.832 61 V CB 1.583 33.407 31.823 0.002 0.000 0.999 61 V HN 0.332 nan 8.190 nan 0.000 0.439 62 P HA 0.168 nan 4.420 nan 0.000 0.265 62 P C -0.476 176.858 177.300 0.056 0.000 1.193 62 P CA 0.277 63.418 63.100 0.068 0.000 0.765 62 P CB 0.537 32.255 31.700 0.031 0.000 0.823 63 L N 1.934 123.203 121.223 0.077 0.000 2.358 63 L HA 0.625 4.963 4.340 -0.003 0.000 0.268 63 L C 0.840 177.740 176.870 0.049 0.000 1.032 63 L CA -1.348 53.520 54.840 0.047 0.000 0.805 63 L CB 1.009 43.084 42.059 0.026 0.000 1.253 63 L HN 0.327 nan 8.230 nan 0.000 0.452 64 A N 0.772 123.607 122.820 0.025 0.000 2.520 64 A HA 0.330 4.648 4.320 -0.003 0.000 0.235 64 A C 1.132 178.731 177.584 0.025 0.000 1.065 64 A CA 0.517 52.569 52.037 0.027 0.000 0.764 64 A CB 0.369 19.385 19.000 0.026 0.000 1.002 64 A HN 0.947 nan 8.150 nan 0.000 0.502 65 A N 2.101 124.940 122.820 0.033 0.000 1.972 65 A HA 0.051 4.369 4.320 -0.003 0.000 0.219 65 A C 1.003 178.569 177.584 -0.030 0.000 1.169 65 A CA 1.647 53.709 52.037 0.041 0.000 0.635 65 A CB -0.178 18.839 19.000 0.028 0.000 0.810 65 A HN 0.775 nan 8.150 nan 0.000 0.446 66 K N -2.388 117.959 120.400 -0.088 0.000 2.477 66 K HA 0.508 4.827 4.320 -0.003 0.000 0.255 66 K C -1.185 175.287 176.600 -0.213 0.000 0.952 66 K CA -0.956 55.172 56.287 -0.265 0.000 0.826 66 K CB 1.397 33.654 32.500 -0.405 0.000 1.331 66 K HN 0.353 nan 8.250 nan 0.000 0.437 67 H N 0.157 119.199 119.070 -0.047 0.000 2.882 67 H HA -0.143 4.411 4.556 -0.003 0.000 0.340 67 H C -0.971 174.323 175.328 -0.057 0.000 1.195 67 H CA 0.072 56.093 56.048 -0.045 0.000 1.152 67 H CB -1.135 28.613 29.762 -0.023 0.000 1.590 67 H HN 0.276 nan 8.280 nan 0.000 0.421 68 R N 2.279 122.762 120.500 -0.029 0.000 2.593 68 R HA 0.124 4.462 4.340 -0.003 0.000 0.282 68 R C 0.705 176.968 176.300 -0.062 0.000 1.300 68 R CA 0.035 56.094 56.100 -0.069 0.000 1.221 68 R CB 0.537 30.741 30.300 -0.160 0.000 1.157 68 R HN 0.625 nan 8.270 nan 0.000 0.555 69 Q N 0.657 120.440 119.800 -0.028 0.000 2.477 69 Q HA 0.114 4.452 4.340 -0.003 0.000 0.252 69 Q C -0.163 175.818 176.000 -0.032 0.000 0.869 69 Q CA 0.469 56.254 55.803 -0.030 0.000 0.969 69 Q CB 1.141 29.875 28.738 -0.007 0.000 1.144 69 Q HN 0.432 nan 8.270 nan 0.000 0.577 70 Q N 0.404 120.192 119.800 -0.021 0.000 2.320 70 Q HA 0.516 4.854 4.340 -0.003 0.000 0.272 70 Q C -1.653 174.330 176.000 -0.028 0.000 1.023 70 Q CA -0.455 55.337 55.803 -0.018 0.000 0.855 70 Q CB 3.334 32.070 28.738 -0.004 0.000 1.367 70 Q HN -0.095 nan 8.270 nan 0.000 0.406 71 V N 1.367 121.256 119.914 -0.042 0.000 2.604 71 V HA 0.569 4.688 4.120 -0.003 0.000 0.305 71 V C -0.586 175.417 176.094 -0.151 0.000 1.043 71 V CA -0.446 61.807 62.300 -0.079 0.000 0.888 71 V CB 2.098 33.890 31.823 -0.051 0.000 0.995 71 V HN 0.778 nan 8.190 nan 0.000 0.429 72 S N 3.344 118.790 115.700 -0.424 0.000 2.607 72 S HA 0.931 5.399 4.470 -0.003 0.000 0.303 72 S C -1.205 172.842 174.600 -0.922 0.000 1.086 72 S CA -0.577 57.077 58.200 -0.910 0.000 0.995 72 S CB 1.813 63.968 63.200 -1.741 0.000 1.084 72 S HN 0.832 nan 8.310 nan 0.000 0.507 73 Y N -0.106 119.592 120.300 -1.004 0.000 2.677 73 Y HA 0.760 5.308 4.550 -0.003 0.000 0.334 73 Y C -1.950 173.942 175.900 -0.013 0.000 1.196 73 Y CA -1.593 56.315 58.100 -0.321 0.000 1.059 73 Y CB 0.422 38.857 38.460 -0.042 0.000 1.315 73 Y HN 0.640 nan 8.280 nan 0.000 0.455 74 L N 0.122 121.557 121.223 0.354 0.000 2.568 74 L HA 0.793 5.131 4.340 -0.003 0.000 0.257 74 L C -1.811 175.273 176.870 0.357 0.000 1.024 74 L CA -1.371 53.602 54.840 0.221 0.000 0.854 74 L CB 2.104 44.320 42.059 0.261 0.000 1.460 74 L HN 0.715 nan 8.230 nan 0.000 0.409 75 I N 2.537 123.217 120.570 0.184 0.000 2.354 75 I HA 0.501 4.669 4.170 -0.003 0.000 0.292 75 I C -0.769 175.389 176.117 0.068 0.000 0.989 75 I CA -0.373 60.993 61.300 0.110 0.000 1.188 75 I CB 1.498 39.520 38.000 0.036 0.000 1.342 75 I HN 0.939 nan 8.210 nan 0.000 0.457 76 N N 4.703 123.421 118.700 0.030 0.000 2.619 76 N HA 0.525 5.264 4.740 -0.003 0.000 0.294 76 N C -1.130 174.314 175.510 -0.110 0.000 1.279 76 N CA -0.797 52.214 53.050 -0.066 0.000 0.867 76 N CB 0.811 39.127 38.487 -0.284 0.000 1.329 76 N HN 0.556 nan 8.380 nan 0.000 0.557 77 N N -2.377 116.232 118.700 -0.152 0.000 2.577 77 N HA 0.279 5.017 4.740 -0.003 0.000 0.285 77 N C 0.029 175.421 175.510 -0.195 0.000 1.309 77 N CA -0.828 52.138 53.050 -0.141 0.000 0.798 77 N CB 1.225 39.658 38.487 -0.090 0.000 1.463 77 N HN 0.747 nan 8.380 nan 0.000 0.518 78 K N -1.744 118.566 120.400 -0.149 0.000 2.365 78 K HA 0.139 4.457 4.320 -0.003 0.000 0.199 78 K C 1.140 177.652 176.600 -0.146 0.000 1.045 78 K CA 0.957 57.150 56.287 -0.157 0.000 0.962 78 K CB -0.243 32.192 32.500 -0.108 0.000 0.759 78 K HN 0.453 nan 8.250 nan 0.000 0.469 79 A N 1.454 124.207 122.820 -0.112 0.000 2.209 79 A HA 0.187 4.505 4.320 -0.003 0.000 0.212 79 A C 1.655 179.192 177.584 -0.079 0.000 1.158 79 A CA 0.736 52.726 52.037 -0.079 0.000 0.742 79 A CB -0.725 18.246 19.000 -0.048 0.000 0.790 79 A HN 0.634 nan 8.150 nan 0.000 0.472 80 G N -0.818 107.884 108.800 -0.162 0.000 2.141 80 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.242 80 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.242 80 G C -0.190 174.779 174.900 0.114 0.000 0.982 80 G CA 0.225 45.243 45.100 -0.136 0.000 0.662 80 G HN 0.630 nan 8.290 nan 0.000 0.527 81 E N 0.324 120.542 120.200 0.030 0.000 2.354 81 E HA 0.272 4.620 4.350 -0.003 0.000 0.269 81 E C 0.094 176.764 176.600 0.117 0.000 1.036 81 E CA -0.596 55.848 56.400 0.074 0.000 0.876 81 E CB 0.625 30.335 29.700 0.017 0.000 1.009 81 E HN 0.179 nan 8.360 nan 0.000 0.416 82 N N 3.784 122.565 118.700 0.135 0.000 2.521 82 N HA 0.051 4.790 4.740 -0.003 0.000 0.236 82 N C 0.188 175.712 175.510 0.024 0.000 1.067 82 N CA 0.096 53.211 53.050 0.109 0.000 0.939 82 N CB 0.367 38.882 38.487 0.047 0.000 1.201 82 N HN 0.501 nan 8.380 nan 0.000 0.511 83 L N 1.688 122.918 121.223 0.013 0.000 2.209 83 L HA -0.045 4.293 4.340 -0.003 0.000 0.207 83 L C 2.019 178.862 176.870 -0.045 0.000 1.094 83 L CA 0.807 55.646 54.840 -0.002 0.000 0.790 83 L CB -0.212 41.854 42.059 0.012 0.000 0.932 83 L HN 0.534 nan 8.230 nan 0.000 0.447 84 S N -1.481 114.132 115.700 -0.145 0.000 2.478 84 S HA 0.084 4.552 4.470 -0.003 0.000 0.222 84 S C 0.416 174.754 174.600 -0.436 0.000 1.008 84 S CA -0.390 57.525 58.200 -0.475 0.000 0.928 84 S CB 0.075 62.813 63.200 -0.769 0.000 0.781 84 S HN 0.318 nan 8.310 nan 0.000 0.518 85 K N 0.391 120.657 120.400 -0.223 0.000 1.857 85 K HA -0.112 4.206 4.320 -0.003 0.000 0.673 85 K C -1.709 174.768 176.600 -0.206 0.000 2.567 85 K CA 0.583 56.770 56.287 -0.166 0.000 1.857 85 K CB -0.999 31.421 32.500 -0.134 0.000 2.792 85 K HN 0.248 nan 8.250 nan 0.000 0.151 86 D N 2.137 122.476 120.400 -0.102 0.000 2.443 86 D HA 0.093 4.731 4.640 -0.003 0.000 0.239 86 D C 0.080 176.136 176.300 -0.407 0.000 1.136 86 D CA 0.453 54.398 54.000 -0.091 0.000 0.879 86 D CB 0.584 41.476 40.800 0.154 0.000 1.195 86 D HN 0.169 nan 8.370 nan 0.000 0.443 87 Q N 1.299 120.598 119.800 -0.836 0.000 2.456 87 Q HA 0.484 4.822 4.340 -0.003 0.000 0.283 87 Q C -0.929 174.364 176.000 -1.178 0.000 1.084 87 Q CA -0.744 54.500 55.803 -0.932 0.000 0.801 87 Q CB 2.040 30.167 28.738 -1.018 0.000 1.434 87 Q HN 0.506 nan 8.270 nan 0.000 0.419 88 H N -0.156 118.804 119.070 -0.183 0.000 2.759 88 H HA 0.617 5.171 4.556 -0.003 0.000 0.354 88 H C -0.710 174.619 175.328 0.002 0.000 1.074 88 H CA -0.374 55.606 56.048 -0.112 0.000 1.226 88 H CB 1.737 31.450 29.762 -0.082 0.000 1.648 88 H HN 0.340 nan 8.280 nan 0.000 0.529 89 I N 1.845 122.479 120.570 0.105 0.000 2.418 89 I HA 0.250 4.418 4.170 -0.003 0.000 0.287 89 I C -0.256 175.878 176.117 0.029 0.000 1.008 89 I CA -0.529 60.815 61.300 0.073 0.000 1.104 89 I CB 1.860 39.893 38.000 0.055 0.000 1.264 89 I HN 0.504 nan 8.210 nan 0.000 0.438 90 S N 6.828 122.540 115.700 0.019 0.000 2.499 90 S HA 0.426 4.894 4.470 -0.003 0.000 0.275 90 S C -0.068 174.510 174.600 -0.038 0.000 1.257 90 S CA -0.526 57.670 58.200 -0.006 0.000 1.050 90 S CB 0.353 63.555 63.200 0.002 0.000 0.937 90 S HN 0.336 nan 8.310 nan 0.000 0.490 91 L N 4.948 126.132 121.223 -0.066 0.000 2.315 91 L HA 0.244 4.582 4.340 -0.003 0.000 0.283 91 L C 1.248 178.031 176.870 -0.145 0.000 1.089 91 L CA -0.335 54.430 54.840 -0.125 0.000 0.833 91 L CB 0.435 42.411 42.059 -0.139 0.000 1.170 91 L HN 0.696 nan 8.230 nan 0.000 0.442 92 L N 1.708 122.813 121.223 -0.196 0.000 2.141 92 L HA -0.039 4.299 4.340 -0.003 0.000 0.209 92 L C 1.099 177.857 176.870 -0.186 0.000 1.094 92 L CA 1.144 55.890 54.840 -0.158 0.000 0.763 92 L CB -0.288 41.694 42.059 -0.128 0.000 0.908 92 L HN 0.664 nan 8.230 nan 0.000 0.437 93 T N -2.584 111.784 114.554 -0.310 0.000 2.868 93 T HA 0.334 4.682 4.350 -0.003 0.000 0.306 93 T C -2.225 172.317 174.700 -0.262 0.000 1.224 93 T CA -1.296 60.656 62.100 -0.247 0.000 1.012 93 T CB 1.839 70.564 68.868 -0.238 0.000 1.221 93 T HN -0.308 nan 8.240 nan 0.000 0.499 94 P HA 0.075 nan 4.420 nan 0.000 0.225 94 P C 0.057 177.197 177.300 -0.266 0.000 1.148 94 P CA 0.921 63.888 63.100 -0.223 0.000 0.779 94 P CB 0.177 31.758 31.700 -0.198 0.000 0.780 98 E N 0.125 120.283 120.200 -0.071 0.000 2.388 98 E HA 0.572 4.920 4.350 -0.003 0.000 0.289 98 E C -2.256 174.247 176.600 -0.163 0.000 0.944 98 E CA -0.736 55.552 56.400 -0.187 0.000 0.792 98 E CB 2.465 32.064 29.700 -0.169 0.000 1.239 98 E HN 0.021 nan 8.360 nan 0.000 0.412 99 V N 4.347 124.030 119.914 -0.384 0.000 3.087 99 V HA 0.637 4.755 4.120 -0.003 0.000 0.306 99 V C -1.687 174.198 176.094 -0.348 0.000 1.187 99 V CA -0.493 61.716 62.300 -0.152 0.000 0.999 99 V CB 1.937 33.689 31.823 -0.118 0.000 1.049 99 V HN 0.705 nan 8.190 nan 0.000 0.431 100 W N 5.855 127.101 121.300 -0.090 0.000 2.471 100 W HA 0.557 5.215 4.660 -0.003 0.000 0.318 100 W C -1.041 175.498 176.519 0.034 0.000 1.034 100 W CA -0.667 56.584 57.345 -0.157 0.000 1.224 100 W CB 1.933 31.132 29.460 -0.434 0.000 1.335 100 W HN 0.338 nan 8.180 nan 0.000 0.452 101 I N 3.859 124.549 120.570 0.200 0.000 2.354 101 I HA 0.050 4.219 4.170 -0.003 0.000 0.286 101 I C 0.380 176.703 176.117 0.345 0.000 1.007 101 I CA -0.632 60.790 61.300 0.203 0.000 1.167 101 I CB 0.444 38.426 38.000 -0.030 0.000 1.320 101 I HN 0.422 nan 8.210 nan 0.000 0.458 102 D N 6.160 126.776 120.400 0.360 0.000 2.447 102 D HA 0.032 4.670 4.640 -0.003 0.000 0.265 102 D C 1.119 177.430 176.300 0.018 0.000 1.250 102 D CA -0.311 53.853 54.000 0.273 0.000 1.046 102 D CB 0.660 41.669 40.800 0.350 0.000 1.095 102 D HN 0.542 nan 8.370 nan 0.000 0.555 103 E N -0.070 120.118 120.200 -0.021 0.000 2.338 103 E HA -0.218 4.130 4.350 -0.003 0.000 0.197 103 E C 0.107 176.602 176.600 -0.174 0.000 1.007 103 E CA 0.889 57.215 56.400 -0.123 0.000 0.849 103 E CB -0.804 28.866 29.700 -0.050 0.000 0.774 103 E HN 0.601 nan 8.360 nan 0.000 0.506 104 N N -0.341 118.297 118.700 -0.105 0.000 2.235 104 N HA 0.083 4.821 4.740 -0.003 0.000 0.209 104 N C -0.857 174.538 175.510 -0.191 0.000 1.122 104 N CA -0.181 52.791 53.050 -0.130 0.000 0.845 104 N CB -0.015 38.395 38.487 -0.129 0.000 1.004 104 N HN 0.017 nan 8.380 nan 0.000 0.499 105 Y N -0.502 119.776 120.300 -0.037 0.000 4.177 105 Y HA -0.292 4.256 4.550 -0.003 0.000 0.227 105 Y C -0.227 175.662 175.900 -0.019 0.000 1.154 105 Y CA 0.290 58.417 58.100 0.045 0.000 1.887 105 Y CB -2.684 35.806 38.460 0.051 0.000 1.594 105 Y HN 0.399 nan 8.280 nan 0.000 0.668 106 H N -0.020 119.157 119.070 0.179 0.000 2.580 106 H HA 0.724 5.279 4.556 -0.003 0.000 0.322 106 H C 0.486 175.747 175.328 -0.111 0.000 1.082 106 H CA -0.048 56.017 56.048 0.027 0.000 1.383 106 H CB 1.359 31.120 29.762 -0.002 0.000 1.450 106 H HN 0.356 nan 8.280 nan 0.000 0.505 107 A N 3.766 126.532 122.820 -0.090 0.000 2.303 107 A HA 0.517 4.835 4.320 -0.003 0.000 0.317 107 A C -0.717 176.588 177.584 -0.465 0.000 1.149 107 A CA -0.475 51.483 52.037 -0.132 0.000 0.822 107 A CB 0.406 19.412 19.000 0.009 0.000 1.131 107 A HN 0.855 nan 8.150 nan 0.000 0.493 108 H N -0.025 119.064 119.070 0.031 0.000 2.851 108 H HA 0.567 5.121 4.556 -0.003 0.000 0.372 108 H C 0.485 175.791 175.328 -0.037 0.000 1.158 108 H CA 0.013 55.986 56.048 -0.125 0.000 1.159 108 H CB 2.131 31.735 29.762 -0.264 0.000 1.757 108 H HN 0.673 nan 8.280 nan 0.000 0.546 109 A N 2.043 124.838 122.820 -0.041 0.000 2.275 109 A HA 0.188 4.506 4.320 -0.003 0.000 0.212 109 A C -0.552 177.140 177.584 0.180 0.000 1.201 109 A CA 0.405 52.526 52.037 0.140 0.000 0.843 109 A CB -0.590 18.503 19.000 0.155 0.000 0.873 109 A HN 0.564 nan 8.150 nan 0.000 0.492 110 Y N -3.659 116.655 120.300 0.023 0.000 2.670 110 Y HA 0.635 5.183 4.550 -0.003 0.000 0.334 110 Y C -0.365 174.854 175.900 -1.135 0.000 1.185 110 Y CA -2.071 55.708 58.100 -0.534 0.000 1.053 110 Y CB 0.499 38.794 38.460 -0.275 0.000 1.298 110 Y HN -0.023 nan 8.280 nan 0.000 0.459 111 R N 2.490 122.054 120.500 -1.560 0.000 2.351 111 R HA 0.349 4.688 4.340 -0.003 0.000 0.318 111 R C -2.663 173.339 176.300 -0.498 0.000 1.055 111 R CA -1.388 53.801 56.100 -1.518 0.000 0.968 111 R CB 0.228 29.795 30.300 -1.221 0.000 0.974 111 R HN 0.451 nan 8.270 nan 0.000 0.439 112 P HA 0.010 nan 4.420 nan 0.000 0.268 112 P C -0.650 176.579 177.300 -0.118 0.000 1.204 112 P CA 0.203 63.178 63.100 -0.209 0.000 0.768 112 P CB 0.670 32.133 31.700 -0.394 0.000 0.842 113 L N 2.170 123.346 121.223 -0.077 0.000 2.421 113 L HA 0.478 4.816 4.340 -0.003 0.000 0.267 113 L C 0.840 177.672 176.870 -0.064 0.000 1.036 113 L CA -1.357 53.421 54.840 -0.103 0.000 0.829 113 L CB 0.445 42.406 42.059 -0.162 0.000 1.437 113 L HN 0.314 nan 8.230 nan 0.000 0.488 114 K N 0.301 120.646 120.400 -0.092 0.000 2.527 114 K HA 0.030 4.349 4.320 -0.003 0.000 0.278 114 K C -0.403 176.229 176.600 0.055 0.000 0.981 114 K CA -0.061 56.197 56.287 -0.049 0.000 1.009 114 K CB 0.348 32.759 32.500 -0.148 0.000 0.895 114 K HN 0.374 nan 8.250 nan 0.000 0.493 115 E N 0.409 120.655 120.200 0.077 0.000 2.398 115 E HA 0.049 4.398 4.350 -0.003 0.000 0.263 115 E C 0.801 177.507 176.600 0.177 0.000 1.046 115 E CA 0.960 57.421 56.400 0.102 0.000 0.908 115 E CB 0.506 30.246 29.700 0.068 0.000 0.963 115 E HN 0.857 nan 8.360 nan 0.000 0.431 116 G N 2.113 110.983 108.800 0.117 0.000 2.157 116 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.248 116 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.248 116 G C -0.603 174.246 174.900 -0.086 0.000 0.979 116 G CA 0.070 45.183 45.100 0.023 0.000 0.650 116 G HN 0.483 nan 8.290 nan 0.000 0.529 117 Y N -1.672 118.606 120.300 -0.037 0.000 2.536 117 Y HA 0.718 5.266 4.550 -0.003 0.000 0.347 117 Y C -0.102 175.753 175.900 -0.075 0.000 1.000 117 Y CA -1.322 56.740 58.100 -0.063 0.000 1.051 117 Y CB 2.095 40.507 38.460 -0.080 0.000 1.259 117 Y HN 0.192 nan 8.280 nan 0.000 0.468 118 L N 3.194 124.438 121.223 0.036 0.000 2.325 118 L HA 0.549 4.887 4.340 -0.003 0.000 0.281 118 L C -0.586 176.189 176.870 -0.158 0.000 1.004 118 L CA -0.718 54.078 54.840 -0.073 0.000 0.823 118 L CB 1.359 43.361 42.059 -0.096 0.000 1.236 118 L HN 0.652 nan 8.230 nan 0.000 0.415 119 R N 5.189 125.535 120.500 -0.257 0.000 2.298 119 R HA 0.513 4.851 4.340 -0.003 0.000 0.310 119 R C -1.024 174.987 176.300 -0.482 0.000 1.068 119 R CA -0.274 55.623 56.100 -0.338 0.000 0.957 119 R CB 0.436 30.478 30.300 -0.429 0.000 1.003 119 R HN 0.730 nan 8.270 nan 0.000 0.454 120 I N 4.957 125.272 120.570 -0.425 0.000 2.307 120 I HA 0.190 4.358 4.170 -0.003 0.000 0.289 120 I C -0.229 175.695 176.117 -0.322 0.000 1.021 120 I CA -0.576 60.412 61.300 -0.519 0.000 1.224 120 I CB 1.269 38.869 38.000 -0.666 0.000 1.376 120 I HN 0.552 nan 8.210 nan 0.000 0.470 121 N N 6.171 124.642 118.700 -0.382 0.000 2.438 121 N HA 0.283 5.021 4.740 -0.003 0.000 0.282 121 N C -1.318 174.232 175.510 0.067 0.000 1.037 121 N CA -0.398 52.564 53.050 -0.147 0.000 0.942 121 N CB 2.322 40.648 38.487 -0.269 0.000 1.136 121 N HN 0.440 nan 8.380 nan 0.000 0.481 122 Y N 2.132 122.452 120.300 0.034 0.000 2.346 122 Y HA 0.241 4.789 4.550 -0.003 0.000 0.332 122 Y C -1.016 175.030 175.900 0.245 0.000 0.985 122 Y CA -0.708 57.474 58.100 0.136 0.000 1.112 122 Y CB 0.748 39.275 38.460 0.111 0.000 1.170 122 Y HN 0.490 nan 8.280 nan 0.000 0.447 123 H N 6.107 124.918 119.070 -0.431 0.000 2.495 123 H HA 0.456 5.010 4.556 -0.003 0.000 0.348 123 H C -1.333 173.695 175.328 -0.499 0.000 1.113 123 H CA -0.533 55.401 56.048 -0.191 0.000 1.195 123 H CB 1.484 31.268 29.762 0.036 0.000 1.521 123 H HN 0.896 nan 8.280 nan 0.000 0.509 124 N N 2.339 120.751 118.700 -0.480 0.000 2.629 124 N HA 0.062 4.800 4.740 -0.003 0.000 0.279 124 N C 0.433 175.745 175.510 -0.330 0.000 1.344 124 N CA -0.679 52.169 53.050 -0.337 0.000 0.789 124 N CB 1.030 39.386 38.487 -0.218 0.000 1.508 124 N HN 0.385 nan 8.380 nan 0.000 0.516 125 Q N -0.191 119.508 119.800 -0.168 0.000 2.123 125 Q HA -0.049 4.289 4.340 -0.003 0.000 0.199 125 Q C 1.446 177.323 176.000 -0.206 0.000 0.966 125 Q CA 2.003 57.740 55.803 -0.109 0.000 0.845 125 Q CB -0.478 28.221 28.738 -0.064 0.000 0.907 125 Q HN 0.854 nan 8.270 nan 0.000 0.439 126 S N -0.956 114.551 115.700 -0.322 0.000 2.461 126 S HA 0.099 4.567 4.470 -0.003 0.000 0.228 126 S C 1.563 175.744 174.600 -0.698 0.000 1.005 126 S CA 0.794 58.675 58.200 -0.532 0.000 0.942 126 S CB -0.066 62.764 63.200 -0.617 0.000 0.776 126 S HN 0.472 nan 8.310 nan 0.000 0.514 127 G N 0.985 109.413 108.800 -0.621 0.000 2.155 127 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 127 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 127 G C -0.178 174.350 174.900 -0.619 0.000 0.983 127 G CA 0.433 45.190 45.100 -0.571 0.000 0.676 127 G HN 0.781 nan 8.290 nan 0.000 0.528 128 H N -0.840 117.868 119.070 -0.602 0.000 2.690 128 H HA 0.476 5.030 4.556 -0.003 0.000 0.289 128 H C 0.321 175.368 175.328 -0.468 0.000 1.089 128 H CA -0.687 55.136 56.048 -0.375 0.000 1.299 128 H CB 0.489 30.129 29.762 -0.203 0.000 1.405 128 H HN 0.315 nan 8.280 nan 0.000 0.463 129 Y N -0.029 120.345 120.300 0.122 0.000 2.481 129 Y HA 0.057 4.605 4.550 -0.003 0.000 0.247 129 Y C 0.357 176.281 175.900 0.040 0.000 1.151 129 Y CA -0.684 57.469 58.100 0.088 0.000 1.238 129 Y CB 0.324 38.826 38.460 0.071 0.000 1.179 129 Y HN 0.557 nan 8.280 nan 0.000 0.524 130 D N 1.178 121.650 120.400 0.119 0.000 2.493 130 D HA -0.045 4.593 4.640 -0.003 0.000 0.240 130 D C 0.426 176.745 176.300 0.032 0.000 1.142 130 D CA 0.845 54.875 54.000 0.050 0.000 0.872 130 D CB 0.107 40.907 40.800 -0.001 0.000 1.173 130 D HN 0.390 nan 8.370 nan 0.000 0.467 131 N N -0.504 118.205 118.700 0.015 0.000 2.828 131 N HA -0.211 4.527 4.740 -0.003 0.000 0.248 131 N C -0.476 175.031 175.510 -0.005 0.000 1.044 131 N CA 0.220 53.266 53.050 -0.006 0.000 0.851 131 N CB -0.989 37.485 38.487 -0.021 0.000 1.136 131 N HN 0.369 nan 8.380 nan 0.000 0.572 132 L N 0.257 121.498 121.223 0.029 0.000 2.399 132 L HA 0.747 5.085 4.340 -0.003 0.000 0.266 132 L C 0.639 177.507 176.870 -0.002 0.000 1.114 132 L CA -0.427 54.423 54.840 0.017 0.000 0.804 132 L CB 1.224 43.332 42.059 0.081 0.000 1.146 132 L HN 0.191 nan 8.230 nan 0.000 0.451 133 A N 2.133 124.938 122.820 -0.026 0.000 2.593 133 A HA 0.779 5.097 4.320 -0.003 0.000 0.290 133 A C -1.350 176.249 177.584 0.025 0.000 1.126 133 A CA -0.484 51.549 52.037 -0.006 0.000 0.695 133 A CB 1.896 20.891 19.000 -0.008 0.000 1.290 133 A HN 0.313 nan 8.150 nan 0.000 0.414 134 V N 1.155 121.106 119.914 0.063 0.000 2.384 134 V HA 0.339 4.457 4.120 -0.003 0.000 0.287 134 V C -0.508 175.727 176.094 0.235 0.000 1.020 134 V CA -0.512 61.870 62.300 0.136 0.000 0.850 134 V CB 1.397 33.245 31.823 0.043 0.000 0.987 134 V HN 0.807 nan 8.190 nan 0.000 0.436 135 W N 5.460 126.859 121.300 0.165 0.000 2.316 135 W HA 0.542 5.201 4.660 -0.002 0.000 0.311 135 W C -0.106 176.641 176.519 0.379 0.000 1.217 135 W CA -0.256 57.241 57.345 0.252 0.000 1.199 135 W CB 1.777 31.439 29.460 0.337 0.000 1.202 135 W HN 0.697 nan 8.180 nan 0.000 0.528 136 T N 4.013 118.492 114.554 -0.124 0.000 2.893 136 T HA 0.783 5.131 4.350 -0.003 0.000 0.291 136 T C -0.836 173.897 174.700 0.054 0.000 1.028 136 T CA -0.556 61.565 62.100 0.034 0.000 0.995 136 T CB 2.177 71.008 68.868 -0.061 0.000 1.051 136 T HN 0.503 nan 8.240 nan 0.000 0.470 137 F N -1.070 118.864 119.950 -0.027 0.000 3.052 137 F HA 0.750 5.276 4.527 -0.002 0.000 0.323 137 F C -0.062 175.768 175.800 0.051 0.000 1.178 137 F CA -1.566 56.430 58.000 -0.007 0.000 0.892 137 F CB 0.681 39.724 39.000 0.071 0.000 1.416 137 F HN 0.893 nan 8.300 nan 0.000 0.488 138 K N -0.824 119.695 120.400 0.199 0.000 2.311 138 K HA -0.186 4.132 4.320 -0.003 0.000 0.220 138 K C -0.765 175.850 176.600 0.025 0.000 1.535 138 K CA 1.366 57.697 56.287 0.074 0.000 0.473 138 K CB -1.463 31.026 32.500 -0.018 0.000 0.750 138 K HN 0.791 nan 8.250 nan 0.000 0.752 139 D N 2.194 122.591 120.400 -0.005 0.000 2.870 139 D HA 0.174 4.812 4.640 -0.003 0.000 0.241 139 D C -0.011 176.271 176.300 -0.029 0.000 1.234 139 D CA 0.209 54.204 54.000 -0.009 0.000 0.844 139 D CB -0.600 40.196 40.800 -0.007 0.000 1.051 139 D HN 0.366 nan 8.370 nan 0.000 0.469 140 V N -2.463 117.429 119.914 -0.037 0.000 2.863 140 V HA 0.257 4.375 4.120 -0.003 0.000 0.307 140 V C 1.654 177.708 176.094 -0.068 0.000 1.061 140 V CA -0.914 61.348 62.300 -0.064 0.000 1.024 140 V CB 2.275 34.055 31.823 -0.072 0.000 1.049 140 V HN -0.157 nan 8.190 nan 0.000 0.471 141 K N 1.176 121.518 120.400 -0.096 0.000 2.032 141 K HA -0.107 4.211 4.320 -0.003 0.000 0.209 141 K C 0.979 177.537 176.600 -0.069 0.000 1.048 141 K CA 1.968 58.201 56.287 -0.091 0.000 0.927 141 K CB -0.116 32.307 32.500 -0.127 0.000 0.712 141 K HN 1.001 nan 8.250 nan 0.000 0.441 142 T N 1.189 115.698 114.554 -0.076 0.000 3.038 142 T HA 0.368 4.716 4.350 -0.003 0.000 0.344 142 T C -2.888 171.755 174.700 -0.095 0.000 1.054 142 T CA -2.228 59.830 62.100 -0.069 0.000 1.092 142 T CB 1.245 70.079 68.868 -0.057 0.000 1.031 142 T HN -0.118 nan 8.240 nan 0.000 0.482 143 P HA 0.132 nan 4.420 nan 0.000 0.266 143 P C 0.422 177.564 177.300 -0.263 0.000 1.193 143 P CA 0.082 63.086 63.100 -0.161 0.000 0.770 143 P CB 0.332 31.976 31.700 -0.094 0.000 0.836 144 T N -0.321 113.940 114.554 -0.489 0.000 2.903 144 T HA 0.388 4.736 4.350 -0.003 0.000 0.314 144 T C 0.333 174.668 174.700 -0.607 0.000 1.078 144 T CA -0.421 61.321 62.100 -0.598 0.000 1.114 144 T CB -0.114 68.267 68.868 -0.810 0.000 0.987 144 T HN 0.567 nan 8.240 nan 0.000 0.548 145 T N -1.902 112.554 114.554 -0.162 0.000 2.907 145 T HA 0.516 4.864 4.350 -0.003 0.000 0.290 145 T C -1.017 173.909 174.700 0.377 0.000 1.066 145 T CA -0.897 61.301 62.100 0.164 0.000 1.012 145 T CB 1.272 70.195 68.868 0.090 0.000 1.184 145 T HN 0.701 nan 8.240 nan 0.000 0.522 146 D N 0.353 120.988 120.400 0.391 0.000 2.828 146 D HA -0.145 4.494 4.640 -0.003 0.000 0.241 146 D C -0.246 176.264 176.300 0.349 0.000 1.142 146 D CA 0.383 54.563 54.000 0.301 0.000 0.755 146 D CB -0.731 40.171 40.800 0.171 0.000 1.014 146 D HN 0.692 nan 8.370 nan 0.000 0.420 147 W N 2.624 124.014 121.300 0.150 0.000 2.484 147 W HA -0.016 4.643 4.660 -0.003 0.000 0.337 147 W C -1.544 174.934 176.519 -0.068 0.000 1.214 147 W CA -0.185 57.072 57.345 -0.146 0.000 1.296 147 W CB 0.243 29.456 29.460 -0.412 0.000 1.174 147 W HN 0.190 nan 8.180 nan 0.000 0.564 148 P HA 0.023 nan 4.420 nan 0.000 0.248 148 P C -0.179 176.918 177.300 -0.339 0.000 1.708 148 P CA -0.039 62.411 63.100 -1.082 0.000 1.062 148 P CB -0.214 30.795 31.700 -1.151 0.000 1.562 149 N N 1.261 119.943 118.700 -0.031 0.000 3.059 149 N HA 0.026 4.764 4.740 -0.003 0.000 0.321 149 N C 1.020 176.617 175.510 0.146 0.000 1.224 149 N CA 0.448 53.537 53.050 0.065 0.000 1.197 149 N CB 0.224 38.773 38.487 0.104 0.000 1.453 149 N HN 0.320 nan 8.380 nan 0.000 0.544 150 G N -0.221 108.665 108.800 0.143 0.000 2.531 150 G HA2 0.417 4.376 3.960 -0.003 0.000 0.253 150 G HA3 0.417 4.376 3.960 -0.003 0.000 0.253 150 G C 0.170 175.099 174.900 0.049 0.000 1.439 150 G CA -0.622 44.569 45.100 0.152 0.000 1.056 150 G HN 0.315 nan 8.290 nan 0.000 0.555 151 L N 1.177 122.416 121.223 0.027 0.000 2.360 151 L HA 0.212 4.550 4.340 -0.003 0.000 0.276 151 L C -0.054 176.815 176.870 -0.001 0.000 1.121 151 L CA -0.724 54.116 54.840 0.000 0.000 0.845 151 L CB 0.712 42.761 42.059 -0.018 0.000 1.143 151 L HN 0.667 nan 8.230 nan 0.000 0.452 152 D N 3.083 123.478 120.400 -0.009 0.000 2.399 152 D HA 0.108 4.746 4.640 -0.003 0.000 0.241 152 D C -0.026 176.256 176.300 -0.030 0.000 1.133 152 D CA -0.150 53.839 54.000 -0.019 0.000 0.890 152 D CB 0.857 41.638 40.800 -0.033 0.000 1.201 152 D HN 0.377 nan 8.370 nan 0.000 0.432 153 L N 2.076 123.279 121.223 -0.033 0.000 2.990 153 L HA 0.119 4.457 4.340 -0.003 0.000 0.231 153 L C 1.281 178.082 176.870 -0.115 0.000 1.341 153 L CA -0.263 54.536 54.840 -0.069 0.000 1.208 153 L CB -0.346 41.703 42.059 -0.016 0.000 1.571 153 L HN 0.580 nan 8.230 nan 0.000 0.453 154 S N -2.708 112.902 115.700 -0.150 0.000 2.470 154 S HA -0.019 4.449 4.470 -0.003 0.000 0.225 154 S C 0.690 175.074 174.600 -0.359 0.000 1.006 154 S CA 0.018 58.084 58.200 -0.223 0.000 0.934 154 S CB -0.252 62.797 63.200 -0.253 0.000 0.778 154 S HN 0.457 nan 8.310 nan 0.000 0.517 155 H N 2.131 120.943 119.070 -0.431 0.000 2.610 155 H HA 0.517 5.072 4.556 -0.003 0.000 0.336 155 H C -0.043 174.889 175.328 -0.660 0.000 1.087 155 H CA -0.036 55.619 56.048 -0.655 0.000 1.405 155 H CB 0.617 29.650 29.762 -1.214 0.000 1.460 155 H HN 0.053 nan 8.280 nan 0.000 0.538 156 K N 2.360 122.599 120.400 -0.268 0.000 2.221 156 K HA 0.533 4.851 4.320 -0.003 0.000 0.258 156 K C 0.246 176.878 176.600 0.052 0.000 0.944 156 K CA -0.606 55.603 56.287 -0.129 0.000 0.823 156 K CB 2.498 34.945 32.500 -0.088 0.000 1.113 156 K HN 0.833 nan 8.250 nan 0.000 0.431 157 G N 0.385 109.249 108.800 0.107 0.000 3.222 157 G HA2 0.202 4.160 3.960 -0.003 0.000 0.263 157 G HA3 0.202 4.160 3.960 -0.003 0.000 0.263 157 G C 0.153 174.925 174.900 -0.214 0.000 1.312 157 G CA -0.335 44.749 45.100 -0.027 0.000 0.934 157 G HN 0.585 nan 8.290 nan 0.000 0.577 158 H N -0.993 117.896 119.070 -0.301 0.000 2.547 158 H HA 0.072 4.626 4.556 -0.003 0.000 0.272 158 H C 0.034 175.058 175.328 -0.507 0.000 0.989 158 H CA 0.914 56.636 56.048 -0.544 0.000 1.214 158 H CB 0.363 29.520 29.762 -1.008 0.000 1.389 158 H HN 0.391 nan 8.280 nan 0.000 0.577 159 Y N -0.473 119.934 120.300 0.178 0.000 2.666 159 Y HA 0.442 4.990 4.550 -0.003 0.000 0.264 159 Y C 1.313 177.369 175.900 0.260 0.000 1.054 159 Y CA -0.073 58.138 58.100 0.184 0.000 1.121 159 Y CB 0.696 39.285 38.460 0.215 0.000 1.190 159 Y HN 0.248 nan 8.280 nan 0.000 0.587 160 G N 0.929 109.939 108.800 0.351 0.000 2.512 160 G HA2 0.127 4.085 3.960 -0.003 0.000 0.210 160 G HA3 0.127 4.085 3.960 -0.003 0.000 0.210 160 G C -0.269 174.559 174.900 -0.121 0.000 1.295 160 G CA -0.630 44.560 45.100 0.149 0.000 0.934 160 G HN 0.638 nan 8.290 nan 0.000 0.554 161 A N -0.474 122.017 122.820 -0.550 0.000 2.313 161 A HA 0.888 5.206 4.320 -0.003 0.000 0.261 161 A C -0.169 177.356 177.584 -0.099 0.000 1.090 161 A CA 1.094 52.832 52.037 -0.497 0.000 0.807 161 A CB 0.509 19.004 19.000 -0.841 0.000 1.055 161 A HN 2.306 nan 8.150 nan 0.000 0.492 162 Y N -2.337 117.874 120.300 -0.149 0.000 2.638 162 Y HA 0.691 5.239 4.550 -0.003 0.000 0.335 162 Y C -1.215 174.615 175.900 -0.116 0.000 1.155 162 Y CA -1.415 56.600 58.100 -0.142 0.000 1.046 162 Y CB 0.924 39.277 38.460 -0.179 0.000 1.303 162 Y HN 0.802 nan 8.280 nan 0.000 0.460 163 V N 1.766 121.705 119.914 0.042 0.000 2.841 163 V HA 0.493 4.611 4.120 -0.003 0.000 0.310 163 V C -1.633 174.456 176.094 -0.007 0.000 1.090 163 V CA -0.615 61.674 62.300 -0.018 0.000 0.930 163 V CB 2.082 33.868 31.823 -0.061 0.000 1.014 163 V HN 0.907 nan 8.190 nan 0.000 0.425 164 D N 4.281 124.670 120.400 -0.019 0.000 2.274 164 D HA 0.427 5.065 4.640 -0.003 0.000 0.239 164 D C -0.587 175.748 176.300 0.059 0.000 1.104 164 D CA 0.148 54.144 54.000 -0.006 0.000 0.840 164 D CB 1.918 42.689 40.800 -0.049 0.000 1.100 164 D HN 0.335 nan 8.370 nan 0.000 0.477 165 V N 4.915 124.850 119.914 0.036 0.000 2.357 165 V HA 0.277 4.395 4.120 -0.003 0.000 0.284 165 V C -2.195 173.848 176.094 -0.085 0.000 1.018 165 V CA -1.838 60.446 62.300 -0.027 0.000 0.841 165 V CB 1.542 33.299 31.823 -0.109 0.000 0.991 165 V HN 0.319 nan 8.190 nan 0.000 0.437 166 P HA 0.268 nan 4.420 nan 0.000 0.271 166 P C -0.609 176.499 177.300 -0.320 0.000 1.216 166 P CA 0.048 62.803 63.100 -0.576 0.000 0.771 166 P CB 0.617 32.007 31.700 -0.516 0.000 0.864 167 L N 2.444 123.485 121.223 -0.303 0.000 2.352 167 L HA 0.429 4.767 4.340 -0.003 0.000 0.269 167 L C 1.005 177.792 176.870 -0.140 0.000 1.034 167 L CA -1.120 53.624 54.840 -0.160 0.000 0.806 167 L CB 0.801 42.800 42.059 -0.100 0.000 1.244 167 L HN 0.242 nan 8.230 nan 0.000 0.447 168 K N 1.269 121.617 120.400 -0.087 0.000 2.414 168 K HA 0.007 4.325 4.320 -0.003 0.000 0.272 168 K C 0.224 176.792 176.600 -0.053 0.000 0.993 168 K CA -0.173 56.076 56.287 -0.063 0.000 0.964 168 K CB 0.444 32.921 32.500 -0.038 0.000 0.925 168 K HN 0.466 nan 8.250 nan 0.000 0.487 169 E N 1.425 121.599 120.200 -0.044 0.000 2.529 169 E HA -0.121 4.227 4.350 -0.003 0.000 0.259 169 E C 0.366 176.955 176.600 -0.019 0.000 0.966 169 E CA 1.130 57.513 56.400 -0.029 0.000 0.937 169 E CB 0.237 29.924 29.700 -0.021 0.000 0.923 169 E HN 0.804 nan 8.360 nan 0.000 0.468 170 G N 2.949 111.741 108.800 -0.013 0.000 2.176 170 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.252 170 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.252 170 G C 0.352 175.247 174.900 -0.008 0.000 1.024 170 G CA 0.317 45.412 45.100 -0.007 0.000 0.755 170 G HN 0.874 nan 8.290 nan 0.000 0.507 171 A N -0.464 122.349 122.820 -0.011 0.000 2.511 171 A HA 0.590 4.908 4.320 -0.003 0.000 0.242 171 A C 1.208 178.790 177.584 -0.004 0.000 1.069 171 A CA 0.794 52.825 52.037 -0.008 0.000 0.763 171 A CB 0.253 19.246 19.000 -0.012 0.000 1.001 171 A HN 0.373 nan 8.150 nan 0.000 0.498 172 N N 0.351 119.047 118.700 -0.007 0.000 2.516 172 N HA 0.095 4.833 4.740 -0.003 0.000 0.197 172 N C -0.063 175.430 175.510 -0.029 0.000 1.064 172 N CA 0.450 53.489 53.050 -0.018 0.000 0.866 172 N CB 0.673 39.149 38.487 -0.018 0.000 1.255 172 N HN 0.858 nan 8.380 nan 0.000 0.447 173 E N 0.420 120.612 120.200 -0.014 0.000 2.308 173 E HA 0.409 4.757 4.350 -0.003 0.000 0.275 173 E C -1.431 175.170 176.600 0.001 0.000 0.890 173 E CA -0.506 55.886 56.400 -0.013 0.000 0.754 173 E CB 1.781 31.469 29.700 -0.019 0.000 1.207 173 E HN -0.163 nan 8.360 nan 0.000 0.426 174 I N 2.146 122.737 120.570 0.035 0.000 2.646 174 I HA 0.581 4.749 4.170 -0.003 0.000 0.299 174 I C 0.471 176.541 176.117 -0.078 0.000 1.036 174 I CA -0.622 60.681 61.300 0.005 0.000 1.074 174 I CB 1.452 39.524 38.000 0.119 0.000 1.258 174 I HN 0.620 nan 8.210 nan 0.000 0.430 175 G N 4.401 112.944 108.800 -0.429 0.000 2.482 175 G HA2 0.813 4.771 3.960 -0.003 0.000 0.317 175 G HA3 0.813 4.771 3.960 -0.003 0.000 0.317 175 G C -1.400 173.167 174.900 -0.555 0.000 1.241 175 G CA -0.416 44.181 45.100 -0.838 0.000 0.967 175 G HN 0.542 nan 8.290 nan 0.000 0.482 176 F N -0.449 119.396 119.950 -0.176 0.000 2.741 176 F HA 0.850 5.375 4.527 -0.003 0.000 0.313 176 F C -2.115 173.990 175.800 0.509 0.000 1.153 176 F CA -1.522 56.614 58.000 0.227 0.000 0.931 176 F CB 1.777 40.841 39.000 0.107 0.000 1.335 176 F HN 0.610 nan 8.300 nan 0.000 0.460 177 L N 2.364 124.019 121.223 0.719 0.000 2.472 177 L HA 0.651 4.989 4.340 -0.003 0.000 0.260 177 L C -1.574 175.590 176.870 0.489 0.000 0.963 177 L CA -0.796 54.380 54.840 0.560 0.000 0.829 177 L CB 2.179 44.511 42.059 0.456 0.000 1.348 177 L HN 0.601 nan 8.230 nan 0.000 0.408 178 I N 5.005 125.802 120.570 0.377 0.000 2.342 178 I HA 0.371 4.539 4.170 -0.003 0.000 0.291 178 I C -0.197 175.943 176.117 0.039 0.000 1.010 178 I CA -0.259 61.104 61.300 0.106 0.000 1.308 178 I CB 0.847 38.735 38.000 -0.187 0.000 1.400 178 I HN 0.457 nan 8.210 nan 0.000 0.488 179 L N 4.988 126.200 121.223 -0.019 0.000 2.334 179 L HA 0.480 4.818 4.340 -0.003 0.000 0.273 179 L C -0.208 176.609 176.870 -0.088 0.000 1.013 179 L CA -0.756 54.033 54.840 -0.085 0.000 0.816 179 L CB 2.034 43.965 42.059 -0.213 0.000 1.278 179 L HN 0.435 nan 8.230 nan 0.000 0.431 180 D N 1.439 121.791 120.400 -0.080 0.000 2.460 180 D HA 0.175 4.814 4.640 -0.003 0.000 0.232 180 D C 0.420 176.670 176.300 -0.084 0.000 1.079 180 D CA -0.370 53.596 54.000 -0.057 0.000 0.864 180 D CB 1.217 42.005 40.800 -0.020 0.000 1.048 180 D HN 0.396 nan 8.370 nan 0.000 0.523 181 K N 0.961 121.304 120.400 -0.094 0.000 2.504 181 K HA -0.059 4.259 4.320 -0.003 0.000 0.195 181 K C 1.674 178.231 176.600 -0.071 0.000 1.036 181 K CA 0.524 56.745 56.287 -0.110 0.000 0.984 181 K CB 0.188 32.626 32.500 -0.103 0.000 0.788 181 K HN 0.341 nan 8.250 nan 0.000 0.488 182 S N 0.285 115.956 115.700 -0.049 0.000 2.489 182 S HA 0.004 4.472 4.470 -0.003 0.000 0.228 182 S C 0.792 175.374 174.600 -0.030 0.000 0.995 182 S CA 0.304 58.483 58.200 -0.036 0.000 0.934 182 S CB 0.110 63.292 63.200 -0.029 0.000 0.771 182 S HN -0.007 nan 8.310 nan 0.000 0.522 183 K N 1.794 122.175 120.400 -0.033 0.000 2.240 183 K HA 0.515 4.833 4.320 -0.003 0.000 0.237 183 K C 0.292 176.881 176.600 -0.018 0.000 1.027 183 K CA -0.141 56.134 56.287 -0.020 0.000 0.937 183 K CB 0.806 33.299 32.500 -0.012 0.000 1.171 183 K HN 0.436 nan 8.250 nan 0.000 0.479 184 T N -3.651 110.902 114.554 -0.002 0.000 2.916 184 T HA 0.624 4.972 4.350 -0.003 0.000 0.292 184 T C 0.667 175.384 174.700 0.029 0.000 1.055 184 T CA -0.045 62.062 62.100 0.011 0.000 1.009 184 T CB 1.801 70.674 68.868 0.008 0.000 1.118 184 T HN 0.748 nan 8.240 nan 0.000 0.497 185 G N 1.955 110.785 108.800 0.050 0.000 2.596 185 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.295 185 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.295 185 G C 0.409 175.350 174.900 0.069 0.000 1.240 185 G CA 0.795 45.926 45.100 0.053 0.000 0.985 185 G HN 0.804 nan 8.290 nan 0.000 0.555 186 D N 0.845 121.268 120.400 0.038 0.000 2.219 186 D HA 0.212 4.850 4.640 -0.003 0.000 0.205 186 D C 2.666 178.994 176.300 0.047 0.000 0.970 186 D CA 1.716 55.737 54.000 0.036 0.000 0.851 186 D CB -0.658 40.146 40.800 0.006 0.000 0.943 186 D HN 0.821 nan 8.370 nan 0.000 0.488 187 A N 0.288 123.129 122.820 0.035 0.000 2.178 187 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 187 A C 2.140 179.740 177.584 0.027 0.000 1.157 187 A CA 0.415 52.469 52.037 0.028 0.000 0.689 187 A CB -0.681 18.330 19.000 0.018 0.000 0.787 187 A HN 0.225 nan 8.150 nan 0.000 0.465 188 I N -0.443 120.149 120.570 0.038 0.000 2.394 188 I HA -0.165 4.003 4.170 -0.003 0.000 0.251 188 I C 0.525 176.648 176.117 0.011 0.000 1.136 188 I CA 0.852 62.150 61.300 -0.004 0.000 1.425 188 I CB -0.106 37.879 38.000 -0.025 0.000 1.079 188 I HN 0.189 nan 8.210 nan 0.000 0.425 189 K N 1.028 121.478 120.400 0.083 0.000 2.349 189 K HA 0.114 4.432 4.320 -0.003 0.000 0.289 189 K C 1.024 177.657 176.600 0.055 0.000 1.064 189 K CA -0.323 56.017 56.287 0.088 0.000 0.947 189 K CB 1.813 34.377 32.500 0.105 0.000 1.007 189 K HN -0.057 nan 8.250 nan 0.000 0.478 190 V N 2.454 122.400 119.914 0.054 0.000 2.343 190 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 190 V C 0.708 176.850 176.094 0.080 0.000 1.051 190 V CA 1.548 63.888 62.300 0.066 0.000 1.036 190 V CB -0.614 31.250 31.823 0.068 0.000 0.654 190 V HN 0.849 nan 8.190 nan 0.000 0.451 191 Q N -1.357 118.484 119.800 0.069 0.000 2.495 191 Q HA 0.444 4.782 4.340 -0.003 0.000 0.287 191 Q C -2.621 173.369 176.000 -0.017 0.000 1.078 191 Q CA -1.727 54.094 55.803 0.030 0.000 0.793 191 Q CB 0.967 29.729 28.738 0.041 0.000 1.459 191 Q HN -0.029 nan 8.270 nan 0.000 0.422 192 P HA 0.081 nan 4.420 nan 0.000 0.240 192 P C -0.686 176.565 177.300 -0.082 0.000 1.190 192 P CA 0.414 63.488 63.100 -0.043 0.000 0.781 192 P CB 0.489 32.170 31.700 -0.033 0.000 0.931 193 K N 0.952 121.265 120.400 -0.144 0.000 2.183 193 K HA 0.214 4.532 4.320 -0.003 0.000 0.274 193 K C -0.247 176.184 176.600 -0.282 0.000 1.009 193 K CA -0.689 55.495 56.287 -0.172 0.000 0.888 193 K CB 0.696 33.098 32.500 -0.163 0.000 1.078 193 K HN -0.129 nan 8.250 nan 0.000 0.459 194 D N 2.060 122.374 120.400 -0.142 0.000 2.488 194 D HA -0.046 4.592 4.640 -0.003 0.000 0.238 194 D C -0.460 175.689 176.300 -0.251 0.000 1.138 194 D CA 0.552 54.507 54.000 -0.075 0.000 0.873 194 D CB 0.307 41.212 40.800 0.175 0.000 1.183 194 D HN 0.226 nan 8.370 nan 0.000 0.458 195 Y N 1.446 121.587 120.300 -0.265 0.000 2.335 195 Y HA 0.301 4.850 4.550 -0.003 0.000 0.331 195 Y C 0.316 175.947 175.900 -0.447 0.000 1.094 195 Y CA -0.520 57.273 58.100 -0.512 0.000 1.253 195 Y CB 0.580 38.283 38.460 -1.261 0.000 1.203 195 Y HN 0.139 nan 8.280 nan 0.000 0.508 196 L N 4.495 125.693 121.223 -0.042 0.000 2.386 196 L HA 0.520 4.859 4.340 -0.003 0.000 0.271 196 L C -1.396 175.582 176.870 0.181 0.000 0.993 196 L CA -1.083 53.767 54.840 0.018 0.000 0.819 196 L CB 1.534 43.600 42.059 0.012 0.000 1.294 196 L HN 0.520 nan 8.230 nan 0.000 0.414 197 F N 3.030 122.998 119.950 0.030 0.000 2.561 197 F HA 0.489 5.014 4.527 -0.003 0.000 0.313 197 F C -0.077 175.746 175.800 0.039 0.000 1.126 197 F CA -0.748 57.288 58.000 0.060 0.000 0.918 197 F CB 1.550 40.628 39.000 0.129 0.000 1.199 197 F HN 0.553 nan 8.300 nan 0.000 0.444 198 K N 2.563 122.593 120.400 -0.617 0.000 2.734 198 K HA 0.314 4.632 4.320 -0.003 0.000 0.200 198 K C -0.832 175.449 176.600 -0.532 0.000 1.120 198 K CA -0.180 55.855 56.287 -0.420 0.000 1.067 198 K CB 0.349 32.730 32.500 -0.198 0.000 0.771 198 K HN 0.548 nan 8.250 nan 0.000 0.481 199 E N 1.655 121.228 120.200 -1.045 0.000 2.598 199 E HA 0.159 4.508 4.350 -0.003 0.000 0.233 199 E C 0.391 176.934 176.600 -0.094 0.000 1.173 199 E CA -0.213 55.905 56.400 -0.470 0.000 1.473 199 E CB 0.186 29.715 29.700 -0.285 0.000 1.398 199 E HN 0.296 nan 8.360 nan 0.000 0.431 200 L N 0.382 121.583 121.223 -0.036 0.000 2.362 200 L HA -0.129 4.209 4.340 -0.003 0.000 0.219 200 L C 1.279 178.232 176.870 0.138 0.000 1.134 200 L CA 0.714 55.652 54.840 0.164 0.000 0.807 200 L CB -0.108 42.017 42.059 0.109 0.000 0.927 200 L HN 0.141 nan 8.230 nan 0.000 0.447 201 D N -0.293 120.156 120.400 0.081 0.000 2.213 201 D HA -0.082 4.556 4.640 -0.003 0.000 0.205 201 D C 1.753 178.082 176.300 0.049 0.000 0.961 201 D CA 0.758 54.791 54.000 0.055 0.000 0.853 201 D CB -0.041 40.773 40.800 0.023 0.000 0.967 201 D HN 0.235 nan 8.370 nan 0.000 0.496 202 N N -0.142 118.593 118.700 0.059 0.000 2.422 202 N HA -0.032 4.706 4.740 -0.003 0.000 0.181 202 N C -0.150 175.226 175.510 -0.222 0.000 1.080 202 N CA 0.558 53.552 53.050 -0.092 0.000 0.893 202 N CB 0.423 38.830 38.487 -0.133 0.000 0.973 202 N HN 0.285 nan 8.380 nan 0.000 0.456 203 H N -1.177 118.049 119.070 0.259 0.000 2.877 203 H HA 0.217 4.771 4.556 -0.003 0.000 0.347 203 H C 0.191 175.666 175.328 0.245 0.000 1.042 203 H CA -0.108 56.152 56.048 0.353 0.000 1.276 203 H CB 1.641 31.692 29.762 0.481 0.000 1.681 203 H HN 0.014 nan 8.280 nan 0.000 0.521 204 T N -0.534 114.208 114.554 0.314 0.000 3.040 204 T HA 0.242 4.591 4.350 -0.003 0.000 0.266 204 T C 0.396 175.007 174.700 -0.149 0.000 1.005 204 T CA -0.189 61.967 62.100 0.092 0.000 0.906 204 T CB 0.888 69.799 68.868 0.071 0.000 1.082 204 T HN 0.434 nan 8.240 nan 0.000 0.531 205 Q N 1.208 120.773 119.800 -0.392 0.000 2.394 205 Q HA 0.705 5.044 4.340 -0.003 0.000 0.273 205 Q C -1.026 174.453 176.000 -0.870 0.000 1.089 205 Q CA -1.190 54.095 55.803 -0.863 0.000 0.812 205 Q CB 3.270 31.139 28.738 -1.448 0.000 1.353 205 Q HN 0.313 nan 8.270 nan 0.000 0.438 206 V N -1.817 117.471 119.914 -1.043 0.000 3.126 206 V HA 0.788 4.907 4.120 -0.003 0.000 0.314 206 V C -1.333 174.069 176.094 -1.152 0.000 1.138 206 V CA -0.831 60.927 62.300 -0.904 0.000 1.034 206 V CB 1.718 33.044 31.823 -0.828 0.000 1.075 206 V HN 0.673 nan 8.190 nan 0.000 0.442 207 F N 1.548 121.373 119.950 -0.208 0.000 2.562 207 F HA 0.786 5.311 4.527 -0.003 0.000 0.319 207 F C -0.153 175.787 175.800 0.233 0.000 1.154 207 F CA -0.766 57.207 58.000 -0.045 0.000 0.931 207 F CB 2.208 41.070 39.000 -0.229 0.000 1.198 207 F HN 0.668 nan 8.300 nan 0.000 0.444 208 V N 0.518 120.647 119.914 0.358 0.000 3.001 208 V HA 0.896 5.014 4.120 -0.003 0.000 0.314 208 V C -1.163 175.120 176.094 0.315 0.000 1.099 208 V CA -1.152 61.362 62.300 0.356 0.000 0.989 208 V CB 2.172 34.019 31.823 0.039 0.000 1.040 208 V HN 0.804 nan 8.190 nan 0.000 0.434 209 K N 0.204 120.731 120.400 0.212 0.000 2.532 209 K HA 0.590 4.908 4.320 -0.003 0.000 0.265 209 K C -0.767 175.888 176.600 0.092 0.000 0.948 209 K CA -0.603 55.635 56.287 -0.082 0.000 0.842 209 K CB 2.130 34.404 32.500 -0.376 0.000 1.392 209 K HN 0.715 nan 8.250 nan 0.000 0.436 210 D N 0.590 120.981 120.400 -0.015 0.000 3.740 210 D HA -0.270 4.368 4.640 -0.003 0.000 0.147 210 D C 0.607 177.095 176.300 0.313 0.000 0.885 210 D CA 2.768 56.856 54.000 0.147 0.000 1.051 210 D CB -1.107 39.718 40.800 0.043 0.000 0.480 210 D HN 0.892 nan 8.370 nan 0.000 0.469 211 T N -1.667 113.013 114.554 0.210 0.000 3.215 211 T HA 0.190 4.538 4.350 -0.003 0.000 0.271 211 T C -0.082 174.732 174.700 0.190 0.000 1.012 211 T CA -0.212 62.009 62.100 0.201 0.000 0.899 211 T CB 0.336 69.280 68.868 0.127 0.000 1.089 211 T HN 0.266 nan 8.240 nan 0.000 0.552 212 D N 3.458 124.000 120.400 0.237 0.000 2.343 212 D HA 0.161 4.799 4.640 -0.003 0.000 0.255 212 D C -1.222 175.271 176.300 0.322 0.000 1.187 212 D CA -2.124 52.021 54.000 0.243 0.000 0.875 212 D CB 1.912 42.869 40.800 0.262 0.000 1.136 212 D HN 0.089 nan 8.370 nan 0.000 0.469 213 P HA -0.021 nan 4.420 nan 0.000 0.245 213 P C -0.169 177.250 177.300 0.199 0.000 1.212 213 P CA 0.311 63.450 63.100 0.064 0.000 0.774 213 P CB 0.398 32.071 31.700 -0.045 0.000 0.999 214 K N 0.311 120.824 120.400 0.189 0.000 2.174 214 K HA 0.366 4.684 4.320 -0.003 0.000 0.275 214 K C -0.237 176.324 176.600 -0.064 0.000 1.015 214 K CA -0.752 55.506 56.287 -0.048 0.000 0.933 214 K CB 1.633 33.877 32.500 -0.427 0.000 1.025 214 K HN -0.200 nan 8.250 nan 0.000 0.463 215 V N 4.195 124.079 119.914 -0.051 0.000 2.432 215 V HA 0.185 4.303 4.120 -0.003 0.000 0.275 215 V C -0.686 175.322 176.094 -0.143 0.000 1.043 215 V CA -0.561 61.726 62.300 -0.021 0.000 0.925 215 V CB -0.108 31.789 31.823 0.124 0.000 0.985 215 V HN 0.537 nan 8.190 nan 0.000 0.466 216 Y N 3.082 123.474 120.300 0.153 0.000 2.420 216 Y HA 0.351 4.900 4.550 -0.003 0.000 0.334 216 Y C 1.060 177.008 175.900 0.080 0.000 1.094 216 Y CA -1.019 57.165 58.100 0.140 0.000 1.126 216 Y CB 1.272 39.838 38.460 0.177 0.000 1.217 216 Y HN 0.719 nan 8.280 nan 0.000 0.462 217 N N 0.717 119.528 118.700 0.184 0.000 2.268 217 N HA 0.014 4.752 4.740 -0.003 0.000 0.204 217 N C -1.054 174.561 175.510 0.175 0.000 1.124 217 N CA -0.156 52.892 53.050 -0.004 0.000 0.838 217 N CB -0.143 38.146 38.487 -0.331 0.000 0.994 217 N HN 0.727 nan 8.380 nan 0.000 0.489 218 N N -1.392 117.305 118.700 -0.005 0.000 2.484 218 N HA 0.223 4.961 4.740 -0.003 0.000 0.269 218 N C -2.946 171.755 175.510 -1.348 0.000 1.237 218 N CA -1.169 51.603 53.050 -0.464 0.000 0.838 218 N CB 2.197 40.642 38.487 -0.070 0.000 1.593 218 N HN -0.236 nan 8.380 nan 0.000 0.485 219 P HA 0.052 nan 4.420 nan 0.000 0.245 219 P C 0.096 176.425 177.300 -1.618 0.000 1.212 219 P CA 0.617 62.469 63.100 -2.080 0.000 0.774 219 P CB -0.250 30.269 31.700 -1.970 0.000 0.999 220 Y N -1.927 117.899 120.300 -0.792 0.000 2.466 220 Y HA 0.141 4.689 4.550 -0.003 0.000 0.272 220 Y C 0.420 176.073 175.900 -0.410 0.000 1.169 220 Y CA -0.219 57.604 58.100 -0.462 0.000 1.285 220 Y CB -0.973 37.338 38.460 -0.249 0.000 1.078 220 Y HN -0.198 nan 8.280 nan 0.000 0.523 221 Y N -1.129 118.939 120.300 -0.387 0.000 3.234 221 Y HA -0.213 4.335 4.550 -0.003 0.000 0.207 221 Y C -0.436 175.217 175.900 -0.412 0.000 1.316 221 Y CA -0.717 56.878 58.100 -0.842 0.000 1.309 221 Y CB -2.396 35.486 38.460 -0.963 0.000 1.408 221 Y HN -0.062 nan 8.280 nan 0.000 0.544 222 I N 0.901 121.488 120.570 0.029 0.000 2.321 222 I HA 0.189 4.357 4.170 -0.003 0.000 0.291 222 I C 0.855 177.159 176.117 0.311 0.000 0.998 222 I CA -0.876 60.525 61.300 0.167 0.000 1.227 222 I CB 1.129 39.188 38.000 0.098 0.000 1.368 222 I HN 0.175 nan 8.210 nan 0.000 0.466 223 D N 0.000 120.596 120.400 0.327 0.000 6.856 223 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 223 D CA 0.000 54.168 54.000 0.280 0.000 0.868 223 D CB 0.000 40.925 40.800 0.208 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683