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 1bcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TCGYQSSGSS NVTVW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.843 177.584 0.431 0.000 1.274 1 A CA 0.000 52.279 52.037 0.404 0.000 0.836 1 A CB 0.000 19.257 19.000 0.429 0.000 0.831 2 S N 1.394 117.291 115.700 0.329 0.000 2.545 2 S HA 0.574 5.045 4.470 0.002 0.000 0.275 2 S C 0.691 175.402 174.600 0.184 0.000 1.299 2 S CA 0.360 58.693 58.200 0.223 0.000 1.048 2 S CB 0.741 64.032 63.200 0.151 0.000 0.938 2 S HN 1.230 nan 8.310 nan 0.000 0.496 3 T N -0.434 114.097 114.554 -0.038 0.000 2.904 3 T HA 0.417 4.768 4.350 0.002 0.000 0.290 3 T C 0.020 174.630 174.700 -0.150 0.000 1.018 3 T CA -0.644 61.221 62.100 -0.392 0.000 1.075 3 T CB 0.901 69.521 68.868 -0.413 0.000 0.986 3 T HN 0.638 nan 8.240 nan 0.000 0.523 4 D N -1.161 119.159 120.400 -0.134 0.000 2.539 4 D HA 0.128 4.769 4.640 0.002 0.000 0.232 4 D C -0.597 175.782 176.300 0.131 0.000 1.256 4 D CA -0.377 53.650 54.000 0.045 0.000 0.810 4 D CB -0.226 40.651 40.800 0.127 0.000 1.090 4 D HN 0.551 nan 8.370 nan 0.000 0.519 5 Y N 0.833 121.099 120.300 -0.058 0.000 2.442 5 Y HA 0.471 5.022 4.550 0.002 0.000 0.344 5 Y C -1.768 174.157 175.900 0.042 0.000 0.976 5 Y CA -1.540 56.558 58.100 -0.003 0.000 1.040 5 Y CB 1.769 40.227 38.460 -0.004 0.000 1.228 5 Y HN 0.124 nan 8.280 nan 0.000 0.451 6 W N 8.766 129.589 121.300 -0.795 0.000 2.475 6 W HA 0.455 5.116 4.660 0.002 0.000 0.320 6 W C -1.716 174.301 176.519 -0.838 0.000 1.022 6 W CA -0.861 56.123 57.345 -0.603 0.000 1.240 6 W CB 1.791 31.026 29.460 -0.375 0.000 1.328 6 W HN 0.654 nan 8.180 nan 0.000 0.439 7 Q N 5.178 124.369 119.800 -1.014 0.000 2.325 7 Q HA 0.241 4.582 4.340 0.002 0.000 0.262 7 Q C -1.469 173.840 176.000 -1.152 0.000 0.968 7 Q CA 0.011 55.265 55.803 -0.915 0.000 0.877 7 Q CB 1.100 29.529 28.738 -0.515 0.000 1.253 7 Q HN 0.450 nan 8.270 nan 0.000 0.448 8 N N 4.702 122.888 118.700 -0.856 0.000 2.685 8 N HA 0.218 4.959 4.740 0.002 0.000 0.252 8 N C -2.470 172.927 175.510 -0.188 0.000 1.261 8 N CA -0.368 52.297 53.050 -0.640 0.000 0.768 8 N CB 0.298 38.336 38.487 -0.747 0.000 1.304 8 N HN 0.661 nan 8.380 nan 0.000 0.536 9 W N 3.008 124.166 121.300 -0.236 0.000 2.656 9 W HA 0.648 5.309 4.660 0.002 0.000 0.327 9 W C -0.818 175.697 176.519 -0.008 0.000 1.041 9 W CA -0.418 56.865 57.345 -0.104 0.000 1.229 9 W CB 1.649 31.066 29.460 -0.071 0.000 1.397 9 W HN 0.224 nan 8.180 nan 0.000 0.479 10 T N 3.516 117.525 114.554 -0.908 0.000 2.900 10 T HA 0.184 4.535 4.350 0.002 0.000 0.303 10 T C 0.099 174.042 174.700 -1.262 0.000 1.142 10 T CA -0.433 61.131 62.100 -0.893 0.000 1.007 10 T CB 1.228 69.865 68.868 -0.385 0.000 1.156 10 T HN 0.518 nan 8.240 nan 0.000 0.490 11 D N 1.210 121.030 120.400 -0.967 0.000 2.328 11 D HA 0.267 4.908 4.640 0.002 0.000 0.226 11 D C 1.508 177.652 176.300 -0.259 0.000 1.066 11 D CA 0.719 54.394 54.000 -0.542 0.000 0.861 11 D CB -0.335 40.329 40.800 -0.228 0.000 0.912 11 D HN 1.122 nan 8.370 nan 0.000 0.521 12 G N -1.030 107.612 108.800 -0.263 0.000 2.194 12 G HA2 -0.147 3.814 3.960 0.002 0.000 0.236 12 G HA3 -0.147 3.814 3.960 0.002 0.000 0.236 12 G C 0.606 175.447 174.900 -0.099 0.000 0.987 12 G CA -0.154 44.856 45.100 -0.150 0.000 0.635 12 G HN 0.783 nan 8.290 nan 0.000 0.520 13 G N 0.057 108.804 108.800 -0.087 0.000 2.390 13 G HA2 0.693 4.654 3.960 0.002 0.000 0.270 13 G HA3 0.693 4.654 3.960 0.002 0.000 0.270 13 G C 1.155 176.027 174.900 -0.048 0.000 1.211 13 G CA 1.328 46.399 45.100 -0.049 0.000 0.842 13 G HN 1.829 nan 8.290 nan 0.000 0.519 14 G N 0.905 109.683 108.800 -0.037 0.000 2.575 14 G HA2 -0.225 3.736 3.960 0.002 0.000 0.267 14 G HA3 -0.225 3.736 3.960 0.002 0.000 0.267 14 G C -0.087 174.784 174.900 -0.048 0.000 1.264 14 G CA 0.234 45.315 45.100 -0.032 0.000 0.935 14 G HN 1.031 nan 8.290 nan 0.000 0.568 15 I N 0.052 120.596 120.570 -0.042 0.000 2.378 15 I HA 0.516 4.687 4.170 0.002 0.000 0.291 15 I C -0.098 175.968 176.117 -0.084 0.000 0.992 15 I CA -0.787 60.482 61.300 -0.053 0.000 1.154 15 I CB 2.015 39.996 38.000 -0.032 0.000 1.315 15 I HN 0.340 nan 8.210 nan 0.000 0.448 16 V N 6.144 125.982 119.914 -0.125 0.000 2.380 16 V HA 0.214 4.335 4.120 0.002 0.000 0.272 16 V C -0.054 175.990 176.094 -0.085 0.000 1.011 16 V CA -0.660 61.515 62.300 -0.208 0.000 0.826 16 V CB 1.211 32.805 31.823 -0.381 0.000 1.040 16 V HN 0.755 nan 8.190 nan 0.000 0.441 17 N N 3.934 122.628 118.700 -0.010 0.000 2.602 17 N HA 0.428 5.169 4.740 0.002 0.000 0.238 17 N C -0.119 175.458 175.510 0.112 0.000 1.084 17 N CA -0.166 52.911 53.050 0.043 0.000 0.952 17 N CB 1.141 39.654 38.487 0.042 0.000 1.244 17 N HN 0.732 nan 8.380 nan 0.000 0.512 18 A N 3.452 126.359 122.820 0.145 0.000 2.274 18 A HA 0.461 4.782 4.320 0.002 0.000 0.309 18 A C -0.270 177.509 177.584 0.326 0.000 1.226 18 A CA -0.507 51.707 52.037 0.294 0.000 0.853 18 A CB 0.981 20.166 19.000 0.308 0.000 1.146 18 A HN 0.393 nan 8.150 nan 0.000 0.518 19 V N 3.611 123.707 119.914 0.303 0.000 2.384 19 V HA 0.239 4.360 4.120 0.002 0.000 0.287 19 V C 0.018 176.058 176.094 -0.091 0.000 1.020 19 V CA -0.901 61.462 62.300 0.105 0.000 0.850 19 V CB 1.515 33.385 31.823 0.078 0.000 0.987 19 V HN 0.894 nan 8.190 nan 0.000 0.436 20 N N 4.156 122.567 118.700 -0.481 0.000 2.482 20 N HA 0.301 5.042 4.740 0.002 0.000 0.242 20 N C 0.326 175.583 175.510 -0.421 0.000 1.100 20 N CA 0.190 52.656 53.050 -0.973 0.000 0.946 20 N CB 1.271 38.905 38.487 -1.423 0.000 1.227 20 N HN 0.804 nan 8.380 nan 0.000 0.508 21 G N 1.183 109.852 108.800 -0.219 0.000 2.508 21 G HA2 0.143 4.104 3.960 0.002 0.000 0.278 21 G HA3 0.143 4.104 3.960 0.002 0.000 0.278 21 G C -0.340 174.503 174.900 -0.095 0.000 1.389 21 G CA -0.514 44.523 45.100 -0.105 0.000 1.050 21 G HN 0.508 nan 8.290 nan 0.000 0.522 22 S N -0.967 114.703 115.700 -0.050 0.000 2.562 22 S HA 0.458 4.929 4.470 0.002 0.000 0.281 22 S C 1.336 175.928 174.600 -0.014 0.000 1.333 22 S CA 0.968 59.145 58.200 -0.038 0.000 1.052 22 S CB -0.234 62.950 63.200 -0.025 0.000 0.884 22 S HN 2.023 nan 8.310 nan 0.000 0.506 23 G N 4.111 112.904 108.800 -0.012 0.000 2.651 23 G HA2 -0.272 3.689 3.960 0.002 0.000 0.315 23 G HA3 -0.272 3.689 3.960 0.002 0.000 0.315 23 G C 0.769 175.693 174.900 0.040 0.000 1.258 23 G CA 0.283 45.393 45.100 0.017 0.000 1.002 23 G HN 1.600 nan 8.290 nan 0.000 0.551 24 G N 0.802 109.660 108.800 0.096 0.000 3.448 24 G HA2 0.355 4.316 3.960 0.002 0.000 0.261 24 G HA3 0.355 4.316 3.960 0.002 0.000 0.261 24 G C 0.452 175.479 174.900 0.213 0.000 1.173 24 G CA 0.786 45.977 45.100 0.152 0.000 0.835 24 G HN 0.768 nan 8.290 nan 0.000 0.534 25 N N 0.312 119.099 118.700 0.146 0.000 2.479 25 N HA 0.435 5.176 4.740 0.002 0.000 0.285 25 N C -1.162 174.461 175.510 0.189 0.000 1.075 25 N CA -0.386 52.746 53.050 0.135 0.000 0.967 25 N CB 1.301 39.828 38.487 0.066 0.000 1.137 25 N HN 0.237 nan 8.380 nan 0.000 0.472 26 Y N -0.366 120.008 120.300 0.125 0.000 2.597 26 Y HA 0.565 5.116 4.550 0.002 0.000 0.340 26 Y C -1.325 174.695 175.900 0.200 0.000 1.097 26 Y CA -1.079 57.108 58.100 0.145 0.000 1.037 26 Y CB 0.776 39.427 38.460 0.319 0.000 1.305 26 Y HN 0.429 nan 8.280 nan 0.000 0.463 27 S N 0.869 116.769 115.700 0.332 0.000 2.595 27 S HA 0.919 5.390 4.470 0.002 0.000 0.281 27 S C -1.773 173.071 174.600 0.406 0.000 1.117 27 S CA -0.750 57.603 58.200 0.255 0.000 0.873 27 S CB 1.784 65.075 63.200 0.151 0.000 1.108 27 S HN 1.040 nan 8.310 nan 0.000 0.477 28 V N 1.624 121.779 119.914 0.401 0.000 2.808 28 V HA 0.590 4.711 4.120 0.002 0.000 0.308 28 V C -1.307 175.032 176.094 0.408 0.000 1.099 28 V CA -0.845 61.710 62.300 0.425 0.000 0.920 28 V CB 1.985 34.128 31.823 0.533 0.000 1.014 28 V HN 0.966 nan 8.190 nan 0.000 0.425 29 N N 3.426 122.293 118.700 0.279 0.000 2.399 29 N HA 0.559 5.300 4.740 0.002 0.000 0.280 29 N C -1.313 174.309 175.510 0.188 0.000 1.008 29 N CA -0.320 52.816 53.050 0.144 0.000 0.894 29 N CB 2.649 41.162 38.487 0.043 0.000 1.273 29 N HN 0.896 nan 8.380 nan 0.000 0.486 30 W N 1.029 122.261 121.300 -0.113 0.000 2.950 30 W HA 0.729 5.390 4.660 0.001 0.000 0.340 30 W C -0.850 175.598 176.519 -0.119 0.000 1.139 30 W CA -0.988 56.234 57.345 -0.205 0.000 1.188 30 W CB 1.288 30.491 29.460 -0.428 0.000 1.426 30 W HN 0.276 nan 8.180 nan 0.000 0.531 31 S N 2.664 118.408 115.700 0.074 0.000 2.614 31 S HA 0.284 4.755 4.470 0.002 0.000 0.275 31 S C -0.552 174.071 174.600 0.039 0.000 1.161 31 S CA -0.669 57.529 58.200 -0.004 0.000 0.969 31 S CB 0.213 63.383 63.200 -0.051 0.000 1.059 31 S HN 0.720 nan 8.310 nan 0.000 0.482 32 N N 2.549 121.275 118.700 0.044 0.000 2.686 32 N HA -0.144 4.597 4.740 0.002 0.000 0.261 32 N C 0.194 175.724 175.510 0.033 0.000 1.001 32 N CA 1.565 54.631 53.050 0.026 0.000 0.764 32 N CB -1.429 37.054 38.487 -0.007 0.000 0.898 32 N HN 0.896 nan 8.380 nan 0.000 0.544 33 T N -3.555 111.053 114.554 0.091 0.000 2.849 33 T HA 0.670 5.021 4.350 0.002 0.000 0.276 33 T C 1.227 175.944 174.700 0.028 0.000 0.971 33 T CA -0.055 62.090 62.100 0.075 0.000 0.949 33 T CB 2.119 71.096 68.868 0.182 0.000 1.093 33 T HN 0.198 nan 8.240 nan 0.000 0.545 34 G N 0.057 108.886 108.800 0.048 0.000 3.365 34 G HA2 0.367 4.328 3.960 0.002 0.000 0.185 34 G HA3 0.367 4.328 3.960 0.002 0.000 0.185 34 G C -0.227 174.785 174.900 0.186 0.000 1.565 34 G CA -0.770 44.365 45.100 0.059 0.000 0.984 34 G HN 0.772 nan 8.290 nan 0.000 0.604 35 N N 0.110 118.955 118.700 0.242 0.000 2.473 35 N HA 0.566 5.307 4.740 0.002 0.000 0.291 35 N C -1.382 174.238 175.510 0.182 0.000 1.083 35 N CA -0.040 53.192 53.050 0.304 0.000 0.951 35 N CB 1.951 40.693 38.487 0.424 0.000 1.164 35 N HN 0.441 nan 8.380 nan 0.000 0.480 36 F N -1.511 118.473 119.950 0.057 0.000 2.678 36 F HA 0.624 5.152 4.527 0.002 0.000 0.308 36 F C -1.812 174.016 175.800 0.046 0.000 1.118 36 F CA -0.928 57.062 58.000 -0.018 0.000 0.959 36 F CB 0.888 39.773 39.000 -0.192 0.000 1.305 36 F HN 0.056 nan 8.300 nan 0.000 0.443 37 V N 3.245 123.264 119.914 0.175 0.000 2.569 37 V HA 0.684 4.805 4.120 0.002 0.000 0.301 37 V C -1.148 174.908 176.094 -0.063 0.000 1.044 37 V CA -0.696 61.538 62.300 -0.111 0.000 0.874 37 V CB 1.590 33.257 31.823 -0.259 0.000 1.002 37 V HN 0.848 nan 8.190 nan 0.000 0.424 38 V N 3.319 123.163 119.914 -0.117 0.000 2.656 38 V HA 1.043 5.164 4.120 0.002 0.000 0.307 38 V C 0.377 176.187 176.094 -0.472 0.000 1.051 38 V CA 0.125 62.239 62.300 -0.309 0.000 0.893 38 V CB 1.783 33.545 31.823 -0.101 0.000 0.999 38 V HN 1.138 nan 8.190 nan 0.000 0.426 39 G N 3.522 111.850 108.800 -0.786 0.000 2.368 39 G HA2 0.507 4.468 3.960 0.002 0.000 0.293 39 G HA3 0.507 4.468 3.960 0.002 0.000 0.293 39 G C -1.959 172.656 174.900 -0.475 0.000 1.467 39 G CA -0.807 43.818 45.100 -0.792 0.000 0.804 39 G HN 0.507 nan 8.290 nan 0.000 0.535 40 K N -0.532 119.750 120.400 -0.197 0.000 2.259 40 K HA 0.814 5.135 4.320 0.002 0.000 0.249 40 K C 0.219 176.775 176.600 -0.074 0.000 0.942 40 K CA -0.146 56.148 56.287 0.010 0.000 0.816 40 K CB 2.340 34.939 32.500 0.165 0.000 1.155 40 K HN 1.082 nan 8.250 nan 0.000 0.428 41 G N 0.991 109.662 108.800 -0.216 0.000 2.586 41 G HA2 0.211 4.172 3.960 0.002 0.000 0.105 41 G HA3 0.211 4.172 3.960 0.002 0.000 0.105 41 G C -1.780 172.706 174.900 -0.689 0.000 1.129 41 G CA -0.665 44.092 45.100 -0.571 0.000 1.127 41 G HN 0.465 nan 8.290 nan 0.000 0.532 42 W N 0.713 122.138 121.300 0.208 0.000 2.736 42 W HA 0.469 5.130 4.660 0.002 0.000 0.335 42 W C 0.789 177.364 176.519 0.094 0.000 1.059 42 W CA -0.236 57.209 57.345 0.166 0.000 1.226 42 W CB 1.743 31.268 29.460 0.107 0.000 1.416 42 W HN 0.508 nan 8.180 nan 0.000 0.505 43 T N 1.127 115.830 114.554 0.248 0.000 2.788 43 T HA -0.087 4.264 4.350 0.002 0.000 0.268 43 T C 0.693 175.425 174.700 0.053 0.000 1.044 43 T CA 1.451 63.570 62.100 0.030 0.000 1.139 43 T CB -0.026 68.924 68.868 0.137 0.000 0.867 43 T HN 0.213 nan 8.240 nan 0.000 0.454 44 T N 1.661 116.310 114.554 0.157 0.000 2.815 44 T HA 0.572 4.923 4.350 0.002 0.000 0.289 44 T C 0.408 175.200 174.700 0.155 0.000 1.000 44 T CA -0.788 61.396 62.100 0.140 0.000 0.958 44 T CB 1.644 70.573 68.868 0.102 0.000 0.944 44 T HN 0.260 nan 8.240 nan 0.000 0.442 45 G N 1.434 110.368 108.800 0.224 0.000 2.606 45 G HA2 0.506 4.467 3.960 0.002 0.000 0.252 45 G HA3 0.506 4.467 3.960 0.002 0.000 0.252 45 G C -0.493 174.274 174.900 -0.221 0.000 1.206 45 G CA -0.388 44.832 45.100 0.201 0.000 0.861 45 G HN 0.704 nan 8.290 nan 0.000 0.561 46 S N -0.113 115.305 115.700 -0.471 0.000 2.536 46 S HA 0.617 5.088 4.470 0.002 0.000 0.271 46 S C -2.034 172.084 174.600 -0.803 0.000 1.134 46 S CA -1.213 56.475 58.200 -0.854 0.000 0.897 46 S CB 2.538 65.468 63.200 -0.451 0.000 1.094 46 S HN 0.333 nan 8.310 nan 0.000 0.473 47 P HA 0.157 nan 4.420 nan 0.000 0.241 47 P C 0.473 177.395 177.300 -0.631 0.000 1.191 47 P CA 0.421 63.050 63.100 -0.786 0.000 0.771 47 P CB -0.098 31.067 31.700 -0.892 0.000 0.929 48 F N -0.218 119.585 119.950 -0.245 0.000 2.749 48 F HA 0.290 4.818 4.527 0.001 0.000 0.300 48 F C 1.538 177.250 175.800 -0.147 0.000 1.103 48 F CA -0.918 56.971 58.000 -0.184 0.000 1.342 48 F CB -0.625 38.263 39.000 -0.186 0.000 1.098 48 F HN -0.221 nan 8.300 nan 0.000 0.586 49 R N 0.680 121.160 120.500 -0.033 0.000 2.590 49 R HA 0.233 4.574 4.340 0.002 0.000 0.274 49 R C -0.570 175.697 176.300 -0.055 0.000 1.061 49 R CA 0.386 56.410 56.100 -0.125 0.000 1.081 49 R CB 0.424 30.537 30.300 -0.311 0.000 0.984 49 R HN -0.049 nan 8.270 nan 0.000 0.448 50 T N 5.794 120.289 114.554 -0.099 0.000 2.788 50 T HA 0.362 4.713 4.350 0.002 0.000 0.296 50 T C -0.382 174.266 174.700 -0.086 0.000 1.009 50 T CA -0.488 61.586 62.100 -0.044 0.000 0.949 50 T CB 0.563 69.415 68.868 -0.025 0.000 0.946 50 T HN 0.372 nan 8.240 nan 0.000 0.453 51 I N 4.337 124.885 120.570 -0.037 0.000 2.353 51 I HA 0.307 4.478 4.170 0.002 0.000 0.293 51 I C 0.479 176.573 176.117 -0.038 0.000 0.992 51 I CA -0.368 60.940 61.300 0.013 0.000 1.268 51 I CB 0.831 38.897 38.000 0.111 0.000 1.387 51 I HN 0.473 nan 8.210 nan 0.000 0.478 52 N N 6.202 124.758 118.700 -0.239 0.000 2.361 52 N HA 0.569 5.310 4.740 0.002 0.000 0.302 52 N C -1.255 173.801 175.510 -0.756 0.000 1.074 52 N CA -0.519 52.103 53.050 -0.712 0.000 0.850 52 N CB 2.467 40.029 38.487 -1.542 0.000 1.228 52 N HN 0.580 nan 8.380 nan 0.000 0.491 53 Y N -1.118 118.735 120.300 -0.745 0.000 2.656 53 Y HA 0.483 5.034 4.550 0.001 0.000 0.334 53 Y C -1.719 174.153 175.900 -0.046 0.000 1.179 53 Y CA -1.210 56.684 58.100 -0.344 0.000 1.050 53 Y CB 1.372 39.795 38.460 -0.062 0.000 1.308 53 Y HN 0.497 nan 8.280 nan 0.000 0.456 54 N N 1.139 120.025 118.700 0.310 0.000 2.533 54 N HA 0.655 5.396 4.740 0.002 0.000 0.289 54 N C -1.766 173.927 175.510 0.304 0.000 1.103 54 N CA -0.498 52.694 53.050 0.236 0.000 0.877 54 N CB 1.608 40.307 38.487 0.353 0.000 1.419 54 N HN 1.058 nan 8.380 nan 0.000 0.517 55 A N 2.598 125.600 122.820 0.303 0.000 2.506 55 A HA 0.413 4.734 4.320 0.002 0.000 0.320 55 A C 1.319 179.034 177.584 0.218 0.000 1.424 55 A CA -0.232 51.974 52.037 0.280 0.000 1.044 55 A CB -0.082 19.108 19.000 0.316 0.000 1.140 55 A HN 0.875 nan 8.150 nan 0.000 0.538 56 G N 1.336 110.240 108.800 0.172 0.000 2.422 56 G HA2 0.175 4.136 3.960 0.002 0.000 0.218 56 G HA3 0.175 4.136 3.960 0.002 0.000 0.218 56 G C 0.431 175.419 174.900 0.146 0.000 1.140 56 G CA 1.148 46.330 45.100 0.136 0.000 0.775 56 G HN 0.671 nan 8.290 nan 0.000 0.545 57 V N -0.231 119.792 119.914 0.182 0.000 2.577 57 V HA 0.490 4.611 4.120 0.002 0.000 0.303 57 V C -1.404 174.891 176.094 0.335 0.000 1.042 57 V CA -0.981 61.433 62.300 0.190 0.000 0.872 57 V CB 2.169 34.066 31.823 0.123 0.000 0.998 57 V HN 0.355 nan 8.190 nan 0.000 0.423 58 W N 6.034 127.396 121.300 0.105 0.000 2.563 58 W HA 0.699 5.360 4.660 0.001 0.000 0.301 58 W C -0.820 175.761 176.519 0.104 0.000 1.006 58 W CA -0.667 56.764 57.345 0.143 0.000 1.382 58 W CB 1.702 31.250 29.460 0.146 0.000 1.262 58 W HN 0.641 nan 8.180 nan 0.000 0.403 59 A N 7.700 130.249 122.820 -0.451 0.000 3.317 59 A HA 0.390 4.711 4.320 0.002 0.000 0.307 59 A C -2.766 174.476 177.584 -0.571 0.000 1.003 59 A CA -1.053 50.719 52.037 -0.443 0.000 0.882 59 A CB 0.459 19.317 19.000 -0.236 0.000 1.136 59 A HN 0.261 nan 8.150 nan 0.000 0.488 60 P HA 0.279 nan 4.420 nan 0.000 0.284 60 P C -0.902 176.250 177.300 -0.246 0.000 1.253 60 P CA -0.361 62.478 63.100 -0.435 0.000 0.800 60 P CB 1.180 32.710 31.700 -0.283 0.000 0.961 61 N N 1.350 119.927 118.700 -0.204 0.000 3.012 61 N HA 0.480 5.221 4.740 0.002 0.000 0.270 61 N C 0.487 175.992 175.510 -0.008 0.000 1.469 61 N CA 0.141 53.122 53.050 -0.116 0.000 0.928 61 N CB 0.568 38.956 38.487 -0.164 0.000 1.219 61 N HN 0.783 nan 8.380 nan 0.000 0.492 62 G N 0.389 109.233 108.800 0.073 0.000 2.278 62 G HA2 -0.140 3.821 3.960 0.002 0.000 0.265 62 G HA3 -0.140 3.821 3.960 0.002 0.000 0.265 62 G C -1.205 173.835 174.900 0.234 0.000 1.329 62 G CA -1.107 44.077 45.100 0.140 0.000 1.017 62 G HN 0.397 nan 8.290 nan 0.000 0.472 63 N N 0.765 119.609 118.700 0.241 0.000 2.405 63 N HA 0.500 5.241 4.740 0.002 0.000 0.260 63 N C 0.109 175.760 175.510 0.235 0.000 1.152 63 N CA 0.460 53.674 53.050 0.272 0.000 0.948 63 N CB 0.254 38.869 38.487 0.212 0.000 1.111 63 N HN 1.091 nan 8.380 nan 0.000 0.485 64 G N 2.493 111.478 108.800 0.307 0.000 2.759 64 G HA2 0.399 4.360 3.960 0.002 0.000 0.297 64 G HA3 0.399 4.360 3.960 0.002 0.000 0.297 64 G C -2.048 173.228 174.900 0.628 0.000 1.434 64 G CA -0.400 44.880 45.100 0.300 0.000 0.980 64 G HN 0.370 nan 8.290 nan 0.000 0.531 65 Y N 0.230 120.837 120.300 0.511 0.000 2.429 65 Y HA 0.673 5.224 4.550 0.002 0.000 0.342 65 Y C -0.236 175.767 175.900 0.171 0.000 1.004 65 Y CA -1.931 56.424 58.100 0.425 0.000 1.075 65 Y CB 2.280 40.924 38.460 0.308 0.000 1.214 65 Y HN 0.476 nan 8.280 nan 0.000 0.455 66 L N 2.878 124.071 121.223 -0.051 0.000 2.277 66 L HA 0.734 5.075 4.340 0.002 0.000 0.284 66 L C -0.386 176.416 176.870 -0.113 0.000 1.028 66 L CA 0.147 54.704 54.840 -0.472 0.000 0.835 66 L CB 0.816 42.139 42.059 -1.226 0.000 1.215 66 L HN 0.726 nan 8.230 nan 0.000 0.425 67 T N 4.285 118.838 114.554 -0.003 0.000 2.932 67 T HA 0.431 4.782 4.350 0.002 0.000 0.318 67 T C -1.344 173.399 174.700 0.071 0.000 1.265 67 T CA -0.590 61.573 62.100 0.105 0.000 1.036 67 T CB 0.937 70.002 68.868 0.330 0.000 1.209 67 T HN 0.567 nan 8.240 nan 0.000 0.484 68 L N 4.490 125.749 121.223 0.061 0.000 2.426 68 L HA 0.661 5.002 4.340 0.002 0.000 0.271 68 L C -1.247 175.661 176.870 0.062 0.000 1.169 68 L CA 0.102 54.961 54.840 0.033 0.000 0.836 68 L CB 0.316 42.358 42.059 -0.028 0.000 1.112 68 L HN 0.741 nan 8.230 nan 0.000 0.465 69 Y N 3.992 124.178 120.300 -0.190 0.000 2.470 69 Y HA 0.736 5.287 4.550 0.002 0.000 0.341 69 Y C -0.299 175.251 175.900 -0.584 0.000 1.021 69 Y CA -0.062 57.756 58.100 -0.469 0.000 1.025 69 Y CB 1.833 40.107 38.460 -0.310 0.000 1.266 69 Y HN 0.803 nan 8.280 nan 0.000 0.448 70 G N 2.454 110.132 108.800 -1.870 0.000 2.550 70 G HA2 0.462 4.423 3.960 0.002 0.000 0.293 70 G HA3 0.462 4.423 3.960 0.002 0.000 0.293 70 G C -2.565 171.178 174.900 -1.928 0.000 1.402 70 G CA -0.871 43.248 45.100 -1.635 0.000 0.784 70 G HN 0.568 nan 8.290 nan 0.000 0.482 71 W N -0.371 120.210 121.300 -1.199 0.000 3.031 71 W HA 0.707 5.369 4.660 0.002 0.000 0.337 71 W C 0.126 176.301 176.519 -0.574 0.000 1.187 71 W CA -0.352 56.460 57.345 -0.888 0.000 1.166 71 W CB 2.495 31.395 29.460 -0.933 0.000 1.437 71 W HN 0.770 nan 8.180 nan 0.000 0.551 72 T N -1.028 113.370 114.554 -0.260 0.000 2.906 72 T HA 0.785 5.136 4.350 0.002 0.000 0.295 72 T C -0.719 173.825 174.700 -0.262 0.000 1.075 72 T CA -1.197 60.664 62.100 -0.399 0.000 1.005 72 T CB 2.208 70.676 68.868 -0.667 0.000 1.136 72 T HN 0.437 nan 8.240 nan 0.000 0.498 73 R N 0.300 120.651 120.500 -0.249 0.000 2.832 73 R HA 0.683 5.024 4.340 0.002 0.000 0.271 73 R C -0.477 175.725 176.300 -0.164 0.000 0.996 73 R CA -0.906 55.082 56.100 -0.186 0.000 0.977 73 R CB 1.769 31.970 30.300 -0.166 0.000 1.168 73 R HN 0.937 nan 8.270 nan 0.000 0.482 74 S N 0.749 116.375 115.700 -0.124 0.000 3.667 74 S HA -0.084 4.387 4.470 0.002 0.000 0.405 74 S C -2.196 172.345 174.600 -0.098 0.000 0.913 74 S CA 0.130 58.275 58.200 -0.092 0.000 1.288 74 S CB -1.366 61.791 63.200 -0.071 0.000 0.905 74 S HN 0.542 nan 8.310 nan 0.000 0.550 75 P HA 0.504 nan 4.420 nan 0.000 0.280 75 P C -0.139 177.079 177.300 -0.137 0.000 1.272 75 P CA -0.956 62.084 63.100 -0.100 0.000 0.819 75 P CB 0.710 32.364 31.700 -0.076 0.000 1.122 76 L N 1.645 122.805 121.223 -0.105 0.000 2.456 76 L HA 0.244 4.585 4.340 0.002 0.000 0.277 76 L C -0.277 176.524 176.870 -0.116 0.000 1.124 76 L CA 0.480 55.264 54.840 -0.093 0.000 0.880 76 L CB -1.279 40.745 42.059 -0.059 0.000 1.192 76 L HN 0.196 nan 8.230 nan 0.000 0.463 77 I N 4.507 124.945 120.570 -0.219 0.000 2.569 77 I HA 0.337 4.508 4.170 0.002 0.000 0.290 77 I C -0.540 175.157 176.117 -0.700 0.000 1.088 77 I CA -0.618 60.413 61.300 -0.449 0.000 1.047 77 I CB 2.181 39.796 38.000 -0.642 0.000 1.237 77 I HN 0.511 nan 8.210 nan 0.000 0.421 78 E N 6.339 125.934 120.200 -1.009 0.000 2.151 78 E HA 0.407 4.758 4.350 0.002 0.000 0.275 78 E C -1.768 174.163 176.600 -1.115 0.000 0.936 78 E CA -0.562 54.822 56.400 -1.693 0.000 0.777 78 E CB 1.252 29.821 29.700 -1.885 0.000 1.108 78 E HN 0.474 nan 8.360 nan 0.000 0.401 79 Y N 2.275 121.900 120.300 -1.125 0.000 2.562 79 Y HA 0.663 5.214 4.550 0.002 0.000 0.343 79 Y C -1.675 173.766 175.900 -0.765 0.000 1.025 79 Y CA -1.158 56.512 58.100 -0.717 0.000 1.082 79 Y CB 0.930 39.245 38.460 -0.242 0.000 1.264 79 Y HN 0.318 nan 8.280 nan 0.000 0.478 80 Y N 0.142 120.379 120.300 -0.106 0.000 2.534 80 Y HA 0.653 5.204 4.550 0.002 0.000 0.345 80 Y C -1.210 174.858 175.900 0.279 0.000 1.031 80 Y CA -1.499 56.588 58.100 -0.022 0.000 1.022 80 Y CB 2.618 40.880 38.460 -0.330 0.000 1.292 80 Y HN 0.551 nan 8.280 nan 0.000 0.459 81 V N 3.472 123.604 119.914 0.362 0.000 2.385 81 V HA 0.284 4.405 4.120 0.002 0.000 0.277 81 V C -0.890 175.366 176.094 0.270 0.000 1.012 81 V CA -0.823 61.602 62.300 0.210 0.000 0.832 81 V CB 1.137 32.878 31.823 -0.137 0.000 1.028 81 V HN 0.566 nan 8.190 nan 0.000 0.436 82 V N 3.765 123.910 119.914 0.384 0.000 2.408 82 V HA 0.263 4.384 4.120 0.002 0.000 0.267 82 V C 0.774 177.126 176.094 0.430 0.000 1.047 82 V CA 0.066 62.579 62.300 0.356 0.000 0.937 82 V CB 1.255 33.240 31.823 0.270 0.000 0.999 82 V HN 0.752 nan 8.190 nan 0.000 0.472 83 D N 1.848 122.433 120.400 0.307 0.000 2.277 83 D HA 0.130 4.771 4.640 0.002 0.000 0.209 83 D C 0.911 177.302 176.300 0.151 0.000 0.970 83 D CA 0.860 55.020 54.000 0.266 0.000 0.874 83 D CB 0.833 41.778 40.800 0.241 0.000 0.982 83 D HN 0.561 nan 8.370 nan 0.000 0.504 84 S N -1.566 114.186 115.700 0.086 0.000 2.638 84 S HA 0.650 5.121 4.470 0.002 0.000 0.274 84 S C -1.945 172.855 174.600 0.332 0.000 1.157 84 S CA -0.901 57.261 58.200 -0.063 0.000 0.826 84 S CB 0.791 63.799 63.200 -0.321 0.000 1.139 84 S HN 0.192 nan 8.310 nan 0.000 0.474 85 W N 0.129 121.687 121.300 0.430 0.000 2.940 85 W HA 0.819 5.479 4.660 0.001 0.000 0.394 85 W C 0.105 177.001 176.519 0.628 0.000 1.155 85 W CA -0.391 57.319 57.345 0.609 0.000 1.165 85 W CB 0.032 29.730 29.460 0.398 0.000 1.492 85 W HN 0.807 nan 8.180 nan 0.000 0.593 86 G N -0.108 109.154 108.800 0.769 0.000 3.223 86 G HA2 0.300 4.261 3.960 0.002 0.000 0.198 86 G HA3 0.300 4.261 3.960 0.002 0.000 0.198 86 G C 0.812 175.992 174.900 0.466 0.000 1.980 86 G CA 0.495 45.863 45.100 0.446 0.000 0.828 86 G HN 0.867 nan 8.290 nan 0.000 0.680 87 T N -2.961 111.831 114.554 0.396 0.000 3.088 87 T HA 0.164 4.515 4.350 0.002 0.000 0.259 87 T C 0.110 175.067 174.700 0.428 0.000 1.122 87 T CA 0.515 62.823 62.100 0.348 0.000 1.095 87 T CB -0.138 68.872 68.868 0.236 0.000 0.930 87 T HN 0.240 nan 8.240 nan 0.000 0.508 88 Y N 1.589 122.098 120.300 0.349 0.000 2.346 88 Y HA 0.559 5.110 4.550 0.002 0.000 0.332 88 Y C -0.400 175.517 175.900 0.030 0.000 0.985 88 Y CA -2.197 56.016 58.100 0.189 0.000 1.112 88 Y CB 1.397 39.956 38.460 0.166 0.000 1.170 88 Y HN -0.033 nan 8.280 nan 0.000 0.447 89 R N 8.297 128.232 120.500 -0.941 0.000 2.216 89 R HA 0.394 4.735 4.340 0.002 0.000 0.332 89 R C -2.633 172.730 176.300 -1.562 0.000 1.056 89 R CA -1.919 53.282 56.100 -1.498 0.000 0.901 89 R CB 0.659 30.150 30.300 -1.347 0.000 1.039 89 R HN 0.463 nan 8.270 nan 0.000 0.456 90 P HA 0.046 nan 4.420 nan 0.000 0.271 90 P C -0.946 175.649 177.300 -1.174 0.000 1.220 90 P CA 0.046 62.416 63.100 -1.217 0.000 0.768 90 P CB 1.410 32.331 31.700 -1.297 0.000 0.848 91 T N -0.105 113.786 114.554 -1.106 0.000 2.865 91 T HA 0.836 5.187 4.350 0.002 0.000 0.294 91 T C -0.094 173.923 174.700 -1.138 0.000 1.119 91 T CA -0.531 60.707 62.100 -1.437 0.000 1.007 91 T CB 1.993 70.249 68.868 -1.021 0.000 1.225 91 T HN 0.532 nan 8.240 nan 0.000 0.515 92 G N -0.096 108.017 108.800 -1.144 0.000 2.726 92 G HA2 0.530 4.491 3.960 0.002 0.000 0.198 92 G HA3 0.530 4.491 3.960 0.002 0.000 0.198 92 G C -1.015 173.833 174.900 -0.087 0.000 1.195 92 G CA -0.589 44.252 45.100 -0.431 0.000 0.951 92 G HN 0.862 nan 8.290 nan 0.000 0.532 93 T N 1.281 115.882 114.554 0.079 0.000 2.752 93 T HA 0.296 4.647 4.350 0.002 0.000 0.295 93 T C -0.531 174.328 174.700 0.266 0.000 0.923 93 T CA 0.188 62.376 62.100 0.146 0.000 1.112 93 T CB 0.328 69.243 68.868 0.078 0.000 0.884 93 T HN 0.367 nan 8.240 nan 0.000 0.525 94 Y N 4.040 124.445 120.300 0.175 0.000 2.544 94 Y HA 0.115 4.666 4.550 0.002 0.000 0.330 94 Y C 1.175 177.016 175.900 -0.098 0.000 1.136 94 Y CA 0.196 58.316 58.100 0.033 0.000 1.417 94 Y CB 0.531 39.011 38.460 0.034 0.000 1.229 94 Y HN 0.472 nan 8.280 nan 0.000 0.532 95 K N 3.939 123.806 120.400 -0.887 0.000 2.387 95 K HA 0.407 4.728 4.320 0.002 0.000 0.197 95 K C 0.544 176.437 176.600 -1.179 0.000 1.127 95 K CA 0.741 56.543 56.287 -0.808 0.000 0.950 95 K CB 0.946 33.063 32.500 -0.639 0.000 1.017 95 K HN 0.927 nan 8.250 nan 0.000 0.519 96 G N 0.537 108.444 108.800 -1.488 0.000 2.367 96 G HA2 0.112 4.073 3.960 0.002 0.000 0.272 96 G HA3 0.112 4.073 3.960 0.002 0.000 0.272 96 G C -1.302 173.294 174.900 -0.506 0.000 1.271 96 G CA -0.187 44.373 45.100 -0.901 0.000 0.893 96 G HN 0.055 nan 8.290 nan 0.000 0.485 97 T N -3.059 111.424 114.554 -0.117 0.000 2.883 97 T HA 0.824 5.175 4.350 0.002 0.000 0.296 97 T C -1.323 173.415 174.700 0.063 0.000 1.117 97 T CA -0.370 61.741 62.100 0.017 0.000 1.006 97 T CB 1.844 70.771 68.868 0.099 0.000 1.191 97 T HN 2.015 nan 8.240 nan 0.000 0.508 98 V N 0.712 120.684 119.914 0.096 0.000 2.808 98 V HA 0.690 4.811 4.120 0.002 0.000 0.308 98 V C -1.694 174.458 176.094 0.098 0.000 1.099 98 V CA -0.876 61.445 62.300 0.035 0.000 0.920 98 V CB 2.085 33.846 31.823 -0.103 0.000 1.014 98 V HN 1.003 nan 8.190 nan 0.000 0.425 99 K N 3.550 123.977 120.400 0.046 0.000 2.211 99 K HA 0.775 5.096 4.320 0.002 0.000 0.275 99 K C -0.682 175.942 176.600 0.040 0.000 1.024 99 K CA 0.053 56.394 56.287 0.090 0.000 0.887 99 K CB 1.710 34.244 32.500 0.056 0.000 1.084 99 K HN 0.680 nan 8.250 nan 0.000 0.463 100 S N 2.474 118.260 115.700 0.143 0.000 2.543 100 S HA 0.174 4.645 4.470 0.002 0.000 0.273 100 S C -1.389 173.342 174.600 0.219 0.000 1.152 100 S CA -0.742 57.505 58.200 0.079 0.000 0.910 100 S CB 0.657 63.770 63.200 -0.144 0.000 1.105 100 S HN 0.818 nan 8.310 nan 0.000 0.465 101 D N 2.858 123.339 120.400 0.134 0.000 2.689 101 D HA -0.186 4.455 4.640 0.002 0.000 0.237 101 D C 0.956 177.340 176.300 0.140 0.000 1.148 101 D CA 1.541 55.624 54.000 0.140 0.000 0.656 101 D CB -1.477 39.432 40.800 0.181 0.000 1.050 101 D HN 1.492 nan 8.370 nan 0.000 0.426 102 G N -1.235 107.629 108.800 0.106 0.000 2.184 102 G HA2 -0.204 3.757 3.960 0.002 0.000 0.264 102 G HA3 -0.204 3.757 3.960 0.002 0.000 0.264 102 G C 0.552 175.499 174.900 0.078 0.000 0.975 102 G CA 0.693 45.841 45.100 0.080 0.000 0.642 102 G HN 0.965 nan 8.290 nan 0.000 0.536 103 G N -1.645 107.227 108.800 0.121 0.000 2.630 103 G HA2 0.706 4.667 3.960 0.002 0.000 0.296 103 G HA3 0.706 4.667 3.960 0.002 0.000 0.296 103 G C -0.734 174.199 174.900 0.056 0.000 1.285 103 G CA 0.316 45.431 45.100 0.025 0.000 0.958 103 G HN 0.592 nan 8.290 nan 0.000 0.479 104 T N 0.535 115.061 114.554 -0.048 0.000 2.797 104 T HA 0.542 4.893 4.350 0.002 0.000 0.279 104 T C -1.397 173.291 174.700 -0.020 0.000 0.991 104 T CA 0.019 62.155 62.100 0.060 0.000 0.979 104 T CB 0.869 69.771 68.868 0.057 0.000 0.943 104 T HN 0.311 nan 8.240 nan 0.000 0.444 105 Y N 1.001 121.379 120.300 0.130 0.000 2.429 105 Y HA 0.422 4.973 4.550 0.002 0.000 0.342 105 Y C 0.403 176.357 175.900 0.089 0.000 1.004 105 Y CA -1.260 56.938 58.100 0.164 0.000 1.075 105 Y CB 1.211 39.835 38.460 0.273 0.000 1.214 105 Y HN 0.512 nan 8.280 nan 0.000 0.455 106 D N 2.610 123.117 120.400 0.179 0.000 2.264 106 D HA 0.393 5.034 4.640 0.002 0.000 0.249 106 D C -0.455 175.705 176.300 -0.233 0.000 1.070 106 D CA -0.042 53.914 54.000 -0.074 0.000 0.912 106 D CB 1.716 42.395 40.800 -0.201 0.000 1.193 106 D HN 0.393 nan 8.370 nan 0.000 0.427 107 I N 2.198 122.497 120.570 -0.451 0.000 2.354 107 I HA 0.257 4.428 4.170 0.002 0.000 0.292 107 I C -0.754 175.005 176.117 -0.596 0.000 0.989 107 I CA -0.583 60.513 61.300 -0.339 0.000 1.188 107 I CB 0.641 38.496 38.000 -0.242 0.000 1.342 107 I HN 0.185 nan 8.210 nan 0.000 0.457 108 Y N 2.671 122.949 120.300 -0.038 0.000 2.605 108 Y HA 0.634 5.185 4.550 0.002 0.000 0.343 108 Y C 0.204 176.127 175.900 0.038 0.000 1.036 108 Y CA -1.030 57.035 58.100 -0.058 0.000 1.065 108 Y CB 2.275 40.654 38.460 -0.134 0.000 1.288 108 Y HN 0.495 nan 8.280 nan 0.000 0.481 109 T N -1.563 113.121 114.554 0.218 0.000 2.893 109 T HA 0.832 5.183 4.350 0.002 0.000 0.293 109 T C -0.556 174.261 174.700 0.196 0.000 1.027 109 T CA -0.722 61.512 62.100 0.224 0.000 0.988 109 T CB 1.792 70.720 68.868 0.100 0.000 1.043 109 T HN 0.778 nan 8.240 nan 0.000 0.461 110 T N -0.970 113.729 114.554 0.242 0.000 2.812 110 T HA 0.800 5.151 4.350 0.002 0.000 0.294 110 T C -0.812 173.915 174.700 0.044 0.000 1.159 110 T CA -0.850 61.333 62.100 0.137 0.000 1.008 110 T CB 1.777 70.757 68.868 0.186 0.000 1.289 110 T HN 0.718 nan 8.240 nan 0.000 0.514 111 T N 1.191 115.701 114.554 -0.074 0.000 2.893 111 T HA 0.657 5.008 4.350 0.002 0.000 0.293 111 T C -0.884 173.487 174.700 -0.548 0.000 1.027 111 T CA -0.930 60.962 62.100 -0.347 0.000 0.988 111 T CB 1.541 70.155 68.868 -0.423 0.000 1.043 111 T HN 0.489 nan 8.240 nan 0.000 0.461 112 R N 1.614 121.611 120.500 -0.840 0.000 2.514 112 R HA 0.485 4.826 4.340 0.002 0.000 0.301 112 R C -1.448 174.321 176.300 -0.884 0.000 0.962 112 R CA -0.601 55.016 56.100 -0.805 0.000 0.882 112 R CB 1.458 31.056 30.300 -1.170 0.000 1.143 112 R HN 0.640 nan 8.270 nan 0.000 0.452 113 Y N 0.901 121.063 120.300 -0.230 0.000 2.341 113 Y HA 0.142 4.693 4.550 0.001 0.000 0.338 113 Y C 0.717 176.578 175.900 -0.065 0.000 0.965 113 Y CA -1.022 57.003 58.100 -0.126 0.000 1.108 113 Y CB 1.355 39.767 38.460 -0.079 0.000 1.180 113 Y HN 0.670 nan 8.280 nan 0.000 0.458 114 N N 1.353 120.115 118.700 0.103 0.000 2.688 114 N HA -0.193 4.548 4.740 0.002 0.000 0.258 114 N C -1.445 174.127 175.510 0.104 0.000 1.016 114 N CA 0.771 53.882 53.050 0.101 0.000 0.747 114 N CB -0.638 37.907 38.487 0.097 0.000 0.895 114 N HN 0.835 nan 8.380 nan 0.000 0.543 115 A N 0.503 123.397 122.820 0.123 0.000 2.384 115 A HA 0.823 5.144 4.320 0.002 0.000 0.312 115 A C -2.617 175.140 177.584 0.288 0.000 1.113 115 A CA -1.528 50.621 52.037 0.186 0.000 0.779 115 A CB 1.366 20.438 19.000 0.119 0.000 1.307 115 A HN 0.193 nan 8.150 nan 0.000 0.436 116 P HA 0.241 nan 4.420 nan 0.000 0.269 116 P C -0.117 177.213 177.300 0.050 0.000 1.209 116 P CA 0.294 63.472 63.100 0.130 0.000 0.776 116 P CB 0.997 32.783 31.700 0.142 0.000 0.876 117 S N 1.439 117.022 115.700 -0.195 0.000 2.806 117 S HA 0.415 4.886 4.470 0.002 0.000 0.306 117 S C 1.203 175.320 174.600 -0.805 0.000 1.167 117 S CA -0.788 57.039 58.200 -0.621 0.000 0.847 117 S CB 0.354 63.152 63.200 -0.670 0.000 1.216 117 S HN 0.373 nan 8.310 nan 0.000 0.532 118 I N -1.501 118.240 120.570 -1.383 0.000 2.454 118 I HA -0.012 4.159 4.170 0.002 0.000 0.254 118 I C 0.995 176.774 176.117 -0.564 0.000 1.156 118 I CA 1.338 62.041 61.300 -0.996 0.000 1.433 118 I CB -0.595 36.644 38.000 -1.267 0.000 1.082 118 I HN 0.420 nan 8.210 nan 0.000 0.432 119 D N 1.744 121.837 120.400 -0.512 0.000 2.363 119 D HA 0.182 4.823 4.640 0.002 0.000 0.220 119 D C 1.263 177.445 176.300 -0.197 0.000 0.994 119 D CA 1.266 55.088 54.000 -0.298 0.000 0.890 119 D CB 0.179 40.828 40.800 -0.252 0.000 0.906 119 D HN 0.615 nan 8.370 nan 0.000 0.530 120 G N 0.852 109.530 108.800 -0.204 0.000 2.756 120 G HA2 -0.146 3.815 3.960 0.002 0.000 0.678 120 G HA3 -0.146 3.815 3.960 0.002 0.000 0.678 120 G C -0.380 174.481 174.900 -0.065 0.000 1.349 120 G CA -0.448 44.591 45.100 -0.101 0.000 0.847 120 G HN 0.173 nan 8.290 nan 0.000 0.548 121 D N -1.425 118.969 120.400 -0.009 0.000 3.582 121 D HA -0.163 4.478 4.640 0.002 0.000 0.258 121 D C 0.558 176.879 176.300 0.035 0.000 1.930 121 D CA 1.308 55.317 54.000 0.016 0.000 1.144 121 D CB -0.365 40.436 40.800 0.002 0.000 0.858 121 D HN 0.827 nan 8.370 nan 0.000 1.045 122 R N -0.138 120.392 120.500 0.050 0.000 2.750 122 R HA 0.827 5.168 4.340 0.002 0.000 0.281 122 R C 0.061 176.415 176.300 0.089 0.000 0.972 122 R CA -0.522 55.630 56.100 0.087 0.000 0.912 122 R CB 2.125 32.480 30.300 0.091 0.000 1.187 122 R HN 0.626 nan 8.270 nan 0.000 0.464 123 T N -0.626 114.015 114.554 0.145 0.000 2.693 123 T HA 0.345 4.696 4.350 0.002 0.000 0.304 123 T C -1.272 173.531 174.700 0.172 0.000 1.471 123 T CA -0.312 61.874 62.100 0.143 0.000 0.993 123 T CB 1.740 70.678 68.868 0.116 0.000 1.554 123 T HN 0.441 nan 8.240 nan 0.000 0.496 124 T N 2.774 117.391 114.554 0.104 0.000 2.771 124 T HA 0.731 5.082 4.350 0.002 0.000 0.281 124 T C -1.005 173.709 174.700 0.023 0.000 0.982 124 T CA -0.308 61.755 62.100 -0.061 0.000 0.978 124 T CB -0.202 68.630 68.868 -0.060 0.000 0.930 124 T HN 0.455 nan 8.240 nan 0.000 0.447 125 F N -0.601 119.253 119.950 -0.161 0.000 2.626 125 F HA 0.753 5.281 4.527 0.002 0.000 0.311 125 F C -0.265 175.408 175.800 -0.212 0.000 1.088 125 F CA -1.257 56.655 58.000 -0.146 0.000 0.949 125 F CB 0.658 39.626 39.000 -0.053 0.000 1.322 125 F HN 0.249 nan 8.300 nan 0.000 0.461 126 T N 1.356 115.902 114.554 -0.014 0.000 2.909 126 T HA 0.450 4.801 4.350 0.002 0.000 0.286 126 T C -0.758 173.852 174.700 -0.150 0.000 1.002 126 T CA -0.592 61.437 62.100 -0.117 0.000 1.074 126 T CB 1.181 69.980 68.868 -0.115 0.000 0.984 126 T HN 0.606 nan 8.240 nan 0.000 0.495 127 Q N 1.180 120.916 119.800 -0.107 0.000 2.353 127 Q HA 0.447 4.788 4.340 0.002 0.000 0.268 127 Q C -1.423 174.544 176.000 -0.055 0.000 1.045 127 Q CA -0.921 54.774 55.803 -0.180 0.000 0.811 127 Q CB 1.773 30.490 28.738 -0.035 0.000 1.305 127 Q HN 0.533 nan 8.270 nan 0.000 0.447 128 Y N 0.768 120.803 120.300 -0.442 0.000 2.360 128 Y HA 0.467 5.019 4.550 0.002 0.000 0.337 128 Y C -0.839 174.711 175.900 -0.583 0.000 1.039 128 Y CA -1.618 56.125 58.100 -0.595 0.000 1.109 128 Y CB 0.984 38.811 38.460 -1.055 0.000 1.201 128 Y HN 0.574 nan 8.280 nan 0.000 0.458 129 W N 0.241 121.432 121.300 -0.181 0.000 3.022 129 W HA 0.653 5.314 4.660 0.002 0.000 0.335 129 W C -0.686 175.962 176.519 0.215 0.000 1.133 129 W CA -0.649 56.751 57.345 0.092 0.000 1.219 129 W CB 1.992 31.521 29.460 0.115 0.000 1.409 129 W HN 0.186 nan 8.180 nan 0.000 0.507 130 S N 1.620 117.729 115.700 0.682 0.000 2.659 130 S HA 0.671 5.142 4.470 0.002 0.000 0.312 130 S C -1.200 173.758 174.600 0.597 0.000 1.114 130 S CA -0.613 57.964 58.200 0.627 0.000 1.063 130 S CB 0.993 64.538 63.200 0.575 0.000 0.996 130 S HN 0.208 nan 8.310 nan 0.000 0.478 131 V N 4.492 124.727 119.914 0.534 0.000 2.409 131 V HA 0.459 4.580 4.120 0.002 0.000 0.291 131 V C 0.445 176.754 176.094 0.358 0.000 1.020 131 V CA -0.955 61.592 62.300 0.412 0.000 0.848 131 V CB 1.478 33.413 31.823 0.186 0.000 0.990 131 V HN 0.761 nan 8.190 nan 0.000 0.430 132 R N 2.456 123.133 120.500 0.295 0.000 2.640 132 R HA 0.048 4.389 4.340 0.002 0.000 0.270 132 R C 1.261 177.646 176.300 0.142 0.000 1.024 132 R CA 0.306 56.352 56.100 -0.090 0.000 1.085 132 R CB 0.493 30.720 30.300 -0.122 0.000 0.963 132 R HN 0.752 nan 8.270 nan 0.000 0.426 133 Q N 0.485 120.315 119.800 0.051 0.000 2.167 133 Q HA -0.025 4.316 4.340 0.002 0.000 0.202 133 Q C -0.114 176.034 176.000 0.246 0.000 0.970 133 Q CA 0.949 56.825 55.803 0.123 0.000 0.855 133 Q CB 0.367 29.145 28.738 0.067 0.000 0.911 133 Q HN 0.450 nan 8.270 nan 0.000 0.438 134 S N -0.221 115.613 115.700 0.224 0.000 2.548 134 S HA 0.334 4.805 4.470 0.002 0.000 0.286 134 S C -0.965 173.662 174.600 0.044 0.000 1.098 134 S CA -0.900 57.410 58.200 0.184 0.000 0.930 134 S CB 1.960 65.201 63.200 0.067 0.000 1.070 134 S HN 0.033 nan 8.310 nan 0.000 0.480 135 K N 1.523 121.768 120.400 -0.259 0.000 2.448 135 K HA 0.118 4.439 4.320 0.002 0.000 0.278 135 K C 0.272 176.773 176.600 -0.165 0.000 1.009 135 K CA 0.038 56.044 56.287 -0.468 0.000 0.995 135 K CB 0.502 32.630 32.500 -0.620 0.000 0.917 135 K HN 0.392 nan 8.250 nan 0.000 0.481 136 R N 3.733 124.175 120.500 -0.095 0.000 2.389 136 R HA 0.125 4.466 4.340 0.002 0.000 0.295 136 R C -2.258 174.040 176.300 -0.003 0.000 1.075 136 R CA -1.509 54.583 56.100 -0.014 0.000 1.005 136 R CB 0.413 30.747 30.300 0.057 0.000 0.987 136 R HN 0.321 nan 8.270 nan 0.000 0.452 137 P HA 0.014 nan 4.420 nan 0.000 0.269 137 P C -0.840 176.494 177.300 0.056 0.000 1.209 137 P CA 0.043 63.163 63.100 0.033 0.000 0.776 137 P CB 0.955 32.672 31.700 0.028 0.000 0.876 138 T N -1.719 112.891 114.554 0.094 0.000 2.948 138 T HA 0.604 4.955 4.350 0.002 0.000 0.285 138 T C 0.911 175.675 174.700 0.107 0.000 1.019 138 T CA -0.051 62.123 62.100 0.124 0.000 1.013 138 T CB 1.515 70.511 68.868 0.212 0.000 1.117 138 T HN 0.683 nan 8.240 nan 0.000 0.533 139 G N 0.217 109.084 108.800 0.112 0.000 2.195 139 G HA2 -0.162 3.799 3.960 0.002 0.000 0.224 139 G HA3 -0.162 3.799 3.960 0.002 0.000 0.224 139 G C 0.167 175.110 174.900 0.071 0.000 0.990 139 G CA 0.113 45.270 45.100 0.095 0.000 0.639 139 G HN 1.021 nan 8.290 nan 0.000 0.514 140 S N 0.287 116.014 115.700 0.045 0.000 2.664 140 S HA 0.642 5.113 4.470 0.002 0.000 0.304 140 S C -0.228 174.374 174.600 0.003 0.000 1.099 140 S CA -0.761 57.457 58.200 0.031 0.000 1.003 140 S CB 1.164 64.373 63.200 0.016 0.000 1.092 140 S HN 0.307 nan 8.310 nan 0.000 0.525 141 N N 2.078 120.809 118.700 0.052 0.000 2.416 141 N HA 0.419 5.160 4.740 0.002 0.000 0.265 141 N C -0.443 175.005 175.510 -0.103 0.000 1.195 141 N CA 0.031 53.133 53.050 0.085 0.000 0.943 141 N CB 0.683 39.314 38.487 0.241 0.000 1.115 141 N HN 0.667 nan 8.380 nan 0.000 0.481 142 A N 1.978 124.568 122.820 -0.384 0.000 2.320 142 A HA 0.788 5.109 4.320 0.002 0.000 0.334 142 A C -0.009 177.359 177.584 -0.360 0.000 1.147 142 A CA -0.480 51.292 52.037 -0.441 0.000 0.820 142 A CB 1.027 19.539 19.000 -0.813 0.000 1.218 142 A HN 0.444 nan 8.150 nan 0.000 0.482 143 T N 1.273 115.752 114.554 -0.125 0.000 2.876 143 T HA 0.587 4.938 4.350 0.002 0.000 0.289 143 T C -0.725 174.034 174.700 0.098 0.000 1.014 143 T CA -0.044 62.036 62.100 -0.032 0.000 0.986 143 T CB 0.914 69.775 68.868 -0.013 0.000 1.021 143 T HN 0.436 nan 8.240 nan 0.000 0.458 144 I N 2.556 123.201 120.570 0.125 0.000 2.448 144 I HA 0.231 4.402 4.170 0.002 0.000 0.281 144 I C 0.038 176.235 176.117 0.134 0.000 1.027 144 I CA -0.602 60.797 61.300 0.166 0.000 1.111 144 I CB 1.642 39.736 38.000 0.157 0.000 1.236 144 I HN 0.552 nan 8.210 nan 0.000 0.452 145 T N 6.554 121.190 114.554 0.136 0.000 3.176 145 T HA 0.071 4.422 4.350 0.002 0.000 0.301 145 T C 0.950 175.736 174.700 0.144 0.000 1.115 145 T CA -0.197 61.957 62.100 0.090 0.000 1.027 145 T CB -0.128 68.758 68.868 0.030 0.000 1.063 145 T HN 0.386 nan 8.240 nan 0.000 0.669 146 F N 3.477 123.407 119.950 -0.034 0.000 2.202 146 F HA -0.185 4.343 4.527 0.002 0.000 0.301 146 F C 2.570 178.270 175.800 -0.167 0.000 1.082 146 F CA 1.827 59.773 58.000 -0.089 0.000 1.313 146 F CB -0.790 38.125 39.000 -0.142 0.000 1.024 146 F HN 0.587 nan 8.300 nan 0.000 0.495 147 T N -2.300 112.125 114.554 -0.215 0.000 2.759 147 T HA -0.274 4.077 4.350 0.002 0.000 0.269 147 T C 1.812 176.291 174.700 -0.368 0.000 1.042 147 T CA 1.918 63.834 62.100 -0.308 0.000 1.140 147 T CB -1.177 67.634 68.868 -0.094 0.000 0.864 147 T HN 0.477 nan 8.240 nan 0.000 0.455 148 N N 0.674 119.185 118.700 -0.315 0.000 2.166 148 N HA -0.139 4.602 4.740 0.002 0.000 0.186 148 N C 2.064 177.207 175.510 -0.612 0.000 1.019 148 N CA 1.359 54.172 53.050 -0.395 0.000 0.856 148 N CB -0.242 38.017 38.487 -0.380 0.000 0.993 148 N HN 0.541 nan 8.380 nan 0.000 0.426 149 H N 0.098 118.785 119.070 -0.639 0.000 2.363 149 H HA 0.007 4.564 4.556 0.002 0.000 0.301 149 H C 2.308 176.795 175.328 -1.402 0.000 1.074 149 H CA 0.915 56.342 56.048 -1.034 0.000 1.354 149 H CB -0.214 28.893 29.762 -1.092 0.000 1.397 149 H HN 0.061 nan 8.280 nan 0.000 0.516 150 V N 2.097 121.318 119.914 -1.155 0.000 2.332 150 V HA -0.253 3.868 4.120 0.002 0.000 0.248 150 V C 2.133 177.970 176.094 -0.427 0.000 1.055 150 V CA 1.721 63.517 62.300 -0.839 0.000 1.038 150 V CB -0.361 30.989 31.823 -0.788 0.000 0.651 150 V HN 0.451 nan 8.190 nan 0.000 0.450 151 N N 0.406 118.876 118.700 -0.384 0.000 2.142 151 N HA -0.087 4.654 4.740 0.002 0.000 0.186 151 N C 1.895 177.296 175.510 -0.181 0.000 1.023 151 N CA 1.627 54.541 53.050 -0.228 0.000 0.852 151 N CB -0.462 37.908 38.487 -0.196 0.000 0.998 151 N HN 0.494 nan 8.380 nan 0.000 0.424 152 A N 0.711 123.394 122.820 -0.227 0.000 1.898 152 A HA -0.118 4.203 4.320 0.002 0.000 0.216 152 A C 1.880 179.539 177.584 0.125 0.000 1.181 152 A CA 0.956 52.944 52.037 -0.082 0.000 0.620 152 A CB -0.838 18.101 19.000 -0.101 0.000 0.819 152 A HN 0.298 nan 8.150 nan 0.000 0.442 153 W N 0.326 121.567 121.300 -0.097 0.000 2.358 153 W HA -0.095 4.565 4.660 0.001 0.000 0.303 153 W C 2.274 178.701 176.519 -0.152 0.000 1.208 153 W CA 1.143 58.400 57.345 -0.147 0.000 1.274 153 W CB -0.897 28.422 29.460 -0.236 0.000 1.138 153 W HN 0.421 nan 8.180 nan 0.000 0.515 154 K N 0.851 121.298 120.400 0.077 0.000 2.063 154 K HA -0.195 4.126 4.320 0.002 0.000 0.208 154 K C 2.220 178.790 176.600 -0.050 0.000 1.048 154 K CA 2.221 58.507 56.287 -0.000 0.000 0.928 154 K CB -0.391 32.091 32.500 -0.030 0.000 0.713 154 K HN 0.074 nan 8.250 nan 0.000 0.442 155 S N -0.335 115.302 115.700 -0.105 0.000 2.469 155 S HA -0.132 4.339 4.470 0.002 0.000 0.238 155 S C 1.182 175.576 174.600 -0.342 0.000 0.998 155 S CA 0.728 58.793 58.200 -0.225 0.000 0.957 155 S CB -0.312 62.712 63.200 -0.294 0.000 0.764 155 S HN 0.381 nan 8.310 nan 0.000 0.514 156 H N 0.655 119.689 119.070 -0.060 0.000 2.505 156 H HA 0.355 4.911 4.556 0.001 0.000 0.286 156 H C 1.594 176.864 175.328 -0.098 0.000 1.072 156 H CA 0.195 56.192 56.048 -0.085 0.000 1.141 156 H CB 0.135 29.830 29.762 -0.112 0.000 1.550 156 H HN 0.590 nan 8.280 nan 0.000 0.547 157 G N 1.546 110.338 108.800 -0.013 0.000 2.143 157 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 157 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 157 G C 0.312 175.177 174.900 -0.058 0.000 0.991 157 G CA 0.121 45.206 45.100 -0.024 0.000 0.689 157 G HN 0.313 nan 8.290 nan 0.000 0.522 158 M N 1.258 120.781 119.600 -0.129 0.000 2.628 158 M HA 0.289 4.770 4.480 0.002 0.000 0.327 158 M C 0.006 176.242 176.300 -0.106 0.000 1.223 158 M CA -0.246 54.824 55.300 -0.383 0.000 1.221 158 M CB 0.337 32.391 32.600 -0.909 0.000 1.202 158 M HN 0.244 nan 8.290 nan 0.000 0.473 159 N N 1.954 120.716 118.700 0.103 0.000 2.479 159 N HA 0.519 5.260 4.740 0.002 0.000 0.285 159 N C -0.862 174.793 175.510 0.242 0.000 1.075 159 N CA -0.498 52.642 53.050 0.150 0.000 0.967 159 N CB 1.457 39.989 38.487 0.074 0.000 1.137 159 N HN 0.458 nan 8.380 nan 0.000 0.472 160 L N 0.773 122.094 121.223 0.164 0.000 2.456 160 L HA 0.418 4.759 4.340 0.002 0.000 0.257 160 L C 1.465 178.255 176.870 -0.134 0.000 1.162 160 L CA -0.590 54.240 54.840 -0.017 0.000 0.808 160 L CB 0.494 42.478 42.059 -0.125 0.000 1.136 160 L HN 0.569 nan 8.230 nan 0.000 0.466 161 G N -0.602 108.022 108.800 -0.293 0.000 2.634 161 G HA2 0.216 4.177 3.960 0.002 0.000 0.255 161 G HA3 0.216 4.177 3.960 0.002 0.000 0.255 161 G C 0.791 175.541 174.900 -0.249 0.000 1.205 161 G CA 0.139 45.088 45.100 -0.252 0.000 0.884 161 G HN 0.747 nan 8.290 nan 0.000 0.549 162 S N -0.977 114.650 115.700 -0.121 0.000 2.501 162 S HA 0.017 4.488 4.470 0.002 0.000 0.220 162 S C 0.863 175.487 174.600 0.039 0.000 0.997 162 S CA 0.162 58.360 58.200 -0.003 0.000 0.919 162 S CB 0.023 63.233 63.200 0.017 0.000 0.778 162 S HN 0.467 nan 8.310 nan 0.000 0.523 163 N N 0.727 119.383 118.700 -0.073 0.000 2.469 163 N HA 0.317 5.058 4.740 0.002 0.000 0.253 163 N C -2.000 173.460 175.510 -0.083 0.000 0.970 163 N CA -0.672 52.373 53.050 -0.009 0.000 0.940 163 N CB 0.462 38.923 38.487 -0.043 0.000 1.128 163 N HN 0.290 nan 8.380 nan 0.000 0.503 164 W N 3.309 124.584 121.300 -0.042 0.000 2.322 164 W HA 0.604 5.264 4.660 0.001 0.000 0.307 164 W C 0.702 177.177 176.519 -0.072 0.000 1.220 164 W CA -0.376 56.945 57.345 -0.040 0.000 1.210 164 W CB 0.684 30.131 29.460 -0.021 0.000 1.223 164 W HN 0.533 nan 8.180 nan 0.000 0.511 165 A N 3.786 126.617 122.820 0.019 0.000 2.951 165 A HA 0.637 4.958 4.320 0.002 0.000 0.239 165 A C -0.754 176.780 177.584 -0.083 0.000 1.623 165 A CA -0.520 51.448 52.037 -0.115 0.000 0.868 165 A CB -0.446 18.352 19.000 -0.336 0.000 1.712 165 A HN 0.605 nan 8.150 nan 0.000 0.558 166 Y N -1.131 119.061 120.300 -0.181 0.000 2.385 166 Y HA 0.498 5.049 4.550 0.002 0.000 0.346 166 Y C 0.110 175.977 175.900 -0.055 0.000 1.270 166 Y CA -0.204 57.747 58.100 -0.248 0.000 1.472 166 Y CB 0.343 38.362 38.460 -0.734 0.000 1.354 166 Y HN 0.665 nan 8.280 nan 0.000 0.611 167 Q N 2.509 122.500 119.800 0.318 0.000 2.275 167 Q HA 0.613 4.954 4.340 0.002 0.000 0.258 167 Q C -2.040 174.189 176.000 0.381 0.000 0.960 167 Q CA -0.824 55.143 55.803 0.274 0.000 0.801 167 Q CB 1.952 30.862 28.738 0.286 0.000 1.302 167 Q HN 0.939 nan 8.270 nan 0.000 0.433 168 V N 0.782 120.877 119.914 0.301 0.000 3.130 168 V HA 0.721 4.842 4.120 0.002 0.000 0.310 168 V C -1.002 175.198 176.094 0.177 0.000 1.158 168 V CA -1.203 61.241 62.300 0.240 0.000 1.029 168 V CB 2.084 34.020 31.823 0.188 0.000 1.057 168 V HN 0.870 nan 8.190 nan 0.000 0.436 169 M N 3.456 123.143 119.600 0.146 0.000 2.069 169 M HA 0.832 5.313 4.480 0.002 0.000 0.349 169 M C -0.164 176.217 176.300 0.135 0.000 1.194 169 M CA -0.245 55.109 55.300 0.090 0.000 1.081 169 M CB -0.217 32.426 32.600 0.073 0.000 1.500 169 M HN 1.296 nan 8.290 nan 0.000 0.438 170 A N 3.111 125.983 122.820 0.087 0.000 2.346 170 A HA 0.915 5.236 4.320 0.002 0.000 0.313 170 A C -0.644 177.014 177.584 0.123 0.000 1.140 170 A CA -0.669 51.415 52.037 0.079 0.000 0.826 170 A CB 1.125 20.087 19.000 -0.063 0.000 1.332 170 A HN 0.638 nan 8.150 nan 0.000 0.457 171 T N 0.782 115.427 114.554 0.152 0.000 2.791 171 T HA 0.495 4.846 4.350 0.002 0.000 0.288 171 T C -0.822 173.802 174.700 -0.127 0.000 0.999 171 T CA -0.097 62.117 62.100 0.190 0.000 0.952 171 T CB 0.157 69.272 68.868 0.412 0.000 0.938 171 T HN 0.665 nan 8.240 nan 0.000 0.444 172 C N 2.773 121.935 119.300 -0.229 0.000 2.456 172 C HA 1.000 5.461 4.460 0.002 0.000 0.325 172 C C 0.927 175.404 174.990 -0.857 0.000 1.217 172 C CA -0.639 58.023 59.018 -0.593 0.000 1.687 172 C CB 0.989 28.598 27.740 -0.217 0.000 2.270 172 C HN 1.085 nan 8.230 nan 0.000 0.499 173 G N 0.548 108.500 108.800 -1.414 0.000 2.690 173 G HA2 0.650 4.611 3.960 0.002 0.000 0.293 173 G HA3 0.650 4.611 3.960 0.002 0.000 0.293 173 G C -2.273 172.433 174.900 -0.322 0.000 1.399 173 G CA -0.233 44.371 45.100 -0.827 0.000 0.890 173 G HN 0.638 nan 8.290 nan 0.000 0.485 174 Y N 0.672 120.885 120.300 -0.146 0.000 2.332 174 Y HA 0.378 4.929 4.550 0.002 0.000 0.325 174 Y C 0.436 176.377 175.900 0.068 0.000 1.054 174 Y CA -0.723 57.361 58.100 -0.027 0.000 1.119 174 Y CB 1.307 39.731 38.460 -0.061 0.000 1.168 174 Y HN 0.793 nan 8.280 nan 0.000 0.439 175 Q N 3.222 122.767 119.800 -0.426 0.000 2.431 175 Q HA -0.201 4.140 4.340 0.002 0.000 0.344 175 Q C -0.457 175.502 176.000 -0.069 0.000 1.384 175 Q CA 1.392 56.989 55.803 -0.344 0.000 0.984 175 Q CB -1.339 27.001 28.738 -0.663 0.000 1.204 175 Q HN 0.737 nan 8.270 nan 0.000 0.392 176 S N -2.285 113.505 115.700 0.150 0.000 2.819 176 S HA 0.840 5.311 4.470 0.002 0.000 0.299 176 S C -0.562 174.244 174.600 0.344 0.000 1.192 176 S CA -0.627 57.721 58.200 0.247 0.000 0.847 176 S CB 2.622 66.039 63.200 0.360 0.000 1.224 176 S HN 0.121 nan 8.310 nan 0.000 0.537 177 S N -1.321 114.437 115.700 0.097 0.000 2.627 177 S HA 1.020 5.491 4.470 0.002 0.000 0.283 177 S C -0.092 173.914 174.600 -0.991 0.000 1.127 177 S CA -0.208 57.762 58.200 -0.382 0.000 0.863 177 S CB 1.439 64.494 63.200 -0.242 0.000 1.121 177 S HN 1.740 nan 8.310 nan 0.000 0.479 178 G N 0.407 108.218 108.800 -1.648 0.000 2.327 178 G HA2 0.491 4.452 3.960 0.002 0.000 0.291 178 G HA3 0.491 4.452 3.960 0.002 0.000 0.291 178 G C -1.753 172.222 174.900 -1.542 0.000 1.290 178 G CA -0.543 43.578 45.100 -1.633 0.000 0.857 178 G HN 0.774 nan 8.290 nan 0.000 0.520 179 S N -1.051 114.084 115.700 -0.941 0.000 2.556 179 S HA 0.921 5.392 4.470 0.002 0.000 0.271 179 S C -0.450 174.194 174.600 0.073 0.000 1.135 179 S CA 0.044 58.080 58.200 -0.274 0.000 0.858 179 S CB 1.779 64.885 63.200 -0.157 0.000 1.114 179 S HN 1.952 nan 8.310 nan 0.000 0.468 180 S N 1.208 117.119 115.700 0.352 0.000 2.550 180 S HA 0.746 5.217 4.470 0.002 0.000 0.270 180 S C -1.464 173.299 174.600 0.271 0.000 1.145 180 S CA -0.908 57.553 58.200 0.435 0.000 0.852 180 S CB 1.637 65.292 63.200 0.758 0.000 1.119 180 S HN 0.736 nan 8.310 nan 0.000 0.465 181 N N 0.604 119.413 118.700 0.182 0.000 2.519 181 N HA 0.614 5.355 4.740 0.002 0.000 0.291 181 N C -1.942 173.561 175.510 -0.012 0.000 1.107 181 N CA -0.446 52.628 53.050 0.041 0.000 0.904 181 N CB 1.810 40.341 38.487 0.072 0.000 1.500 181 N HN 0.632 nan 8.380 nan 0.000 0.510 182 V N 1.542 121.300 119.914 -0.260 0.000 2.841 182 V HA 0.598 4.719 4.120 0.002 0.000 0.310 182 V C -0.384 175.663 176.094 -0.079 0.000 1.090 182 V CA -0.627 61.578 62.300 -0.158 0.000 0.930 182 V CB 2.088 33.752 31.823 -0.264 0.000 1.014 182 V HN 0.618 nan 8.190 nan 0.000 0.425 183 T N 3.059 117.727 114.554 0.189 0.000 2.807 183 T HA 0.690 5.041 4.350 0.002 0.000 0.279 183 T C -0.588 174.419 174.700 0.511 0.000 0.993 183 T CA -0.423 61.866 62.100 0.315 0.000 0.970 183 T CB 1.660 70.709 68.868 0.302 0.000 0.950 183 T HN 0.420 nan 8.240 nan 0.000 0.441 184 V N 4.081 124.282 119.914 0.479 0.000 2.680 184 V HA 0.856 4.977 4.120 0.002 0.000 0.309 184 V C -0.751 175.680 176.094 0.561 0.000 1.052 184 V CA -0.913 61.644 62.300 0.429 0.000 0.908 184 V CB 1.395 33.373 31.823 0.258 0.000 1.001 184 V HN 1.061 nan 8.190 nan 0.000 0.431 185 W N 0.000 121.477 121.300 0.295 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.539 57.345 0.324 0.000 1.226 185 W CB 0.000 29.584 29.460 0.206 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535