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 1c5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGDFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS 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 0.000 177.837 177.584 0.422 0.000 1.274 1 A CA 0.000 52.275 52.037 0.396 0.000 0.836 1 A CB 0.000 19.242 19.000 0.403 0.000 0.831 2 S N 1.540 117.438 115.700 0.331 0.000 2.489 2 S HA 0.547 5.018 4.470 0.002 0.000 0.277 2 S C 0.657 175.384 174.600 0.211 0.000 1.230 2 S CA 0.391 58.731 58.200 0.234 0.000 1.053 2 S CB 0.478 63.773 63.200 0.158 0.000 0.955 2 S HN 1.214 nan 8.310 nan 0.000 0.488 3 T N 0.161 114.715 114.554 0.001 0.000 2.913 3 T HA 0.328 4.679 4.350 0.002 0.000 0.297 3 T C 0.127 174.743 174.700 -0.140 0.000 1.029 3 T CA -0.584 61.301 62.100 -0.358 0.000 1.104 3 T CB 0.790 69.410 68.868 -0.414 0.000 0.964 3 T HN 0.631 nan 8.240 nan 0.000 0.532 4 D N -1.077 119.246 120.400 -0.129 0.000 2.539 4 D HA 0.132 4.773 4.640 0.002 0.000 0.232 4 D C -0.609 175.765 176.300 0.123 0.000 1.256 4 D CA -0.409 53.619 54.000 0.046 0.000 0.810 4 D CB -0.179 40.700 40.800 0.131 0.000 1.090 4 D HN 0.555 nan 8.370 nan 0.000 0.519 5 Y N 0.867 121.121 120.300 -0.076 0.000 2.425 5 Y HA 0.462 5.013 4.550 0.002 0.000 0.344 5 Y C -1.711 174.207 175.900 0.029 0.000 0.969 5 Y CA -1.555 56.534 58.100 -0.019 0.000 1.052 5 Y CB 1.736 40.182 38.460 -0.023 0.000 1.215 5 Y HN 0.132 nan 8.280 nan 0.000 0.451 6 W N 8.764 129.590 121.300 -0.790 0.000 2.411 6 W HA 0.437 5.098 4.660 0.002 0.000 0.317 6 W C -1.669 174.383 176.519 -0.778 0.000 1.030 6 W CA -0.849 56.141 57.345 -0.592 0.000 1.239 6 W CB 1.732 30.969 29.460 -0.371 0.000 1.304 6 W HN 0.630 nan 8.180 nan 0.000 0.437 7 Q N 5.252 124.459 119.800 -0.988 0.000 2.314 7 Q HA 0.227 4.568 4.340 0.002 0.000 0.259 7 Q C -1.415 173.900 176.000 -1.142 0.000 0.951 7 Q CA 0.095 55.358 55.803 -0.901 0.000 0.909 7 Q CB 0.983 29.415 28.738 -0.509 0.000 1.236 7 Q HN 0.597 nan 8.270 nan 0.000 0.444 8 N N 4.509 122.720 118.700 -0.816 0.000 2.710 8 N HA 0.237 4.978 4.740 0.002 0.000 0.244 8 N C -2.095 173.324 175.510 -0.152 0.000 1.321 8 N CA -0.357 52.342 53.050 -0.585 0.000 0.758 8 N CB 0.426 38.517 38.487 -0.661 0.000 1.284 8 N HN 0.604 nan 8.380 nan 0.000 0.530 9 W N 3.217 124.394 121.300 -0.205 0.000 2.632 9 W HA 0.559 5.220 4.660 0.002 0.000 0.328 9 W C -1.033 175.494 176.519 0.014 0.000 1.044 9 W CA -0.315 56.982 57.345 -0.079 0.000 1.225 9 W CB 1.838 31.271 29.460 -0.044 0.000 1.396 9 W HN 0.081 nan 8.180 nan 0.000 0.499 10 T N 3.723 117.709 114.554 -0.948 0.000 2.916 10 T HA 0.148 4.499 4.350 0.002 0.000 0.305 10 T C 0.138 174.088 174.700 -1.250 0.000 1.119 10 T CA -0.360 61.172 62.100 -0.947 0.000 1.008 10 T CB 1.119 69.754 68.868 -0.389 0.000 1.129 10 T HN 0.541 nan 8.240 nan 0.000 0.480 11 D N 1.588 121.405 120.400 -0.971 0.000 2.349 11 D HA 0.244 4.885 4.640 0.002 0.000 0.224 11 D C 1.525 177.679 176.300 -0.243 0.000 1.029 11 D CA 0.864 54.558 54.000 -0.510 0.000 0.879 11 D CB -0.348 40.339 40.800 -0.189 0.000 0.906 11 D HN 1.120 nan 8.370 nan 0.000 0.528 12 G N -1.068 107.582 108.800 -0.250 0.000 2.194 12 G HA2 -0.148 3.813 3.960 0.002 0.000 0.236 12 G HA3 -0.148 3.813 3.960 0.002 0.000 0.236 12 G C 0.601 175.448 174.900 -0.088 0.000 0.987 12 G CA -0.115 44.901 45.100 -0.140 0.000 0.635 12 G HN 0.790 nan 8.290 nan 0.000 0.520 13 G N 0.073 108.829 108.800 -0.074 0.000 2.370 13 G HA2 0.698 4.659 3.960 0.002 0.000 0.272 13 G HA3 0.698 4.659 3.960 0.002 0.000 0.272 13 G C 1.132 176.013 174.900 -0.031 0.000 1.208 13 G CA 1.321 46.400 45.100 -0.035 0.000 0.856 13 G HN 1.840 nan 8.290 nan 0.000 0.500 14 G N 1.036 109.821 108.800 -0.024 0.000 2.601 14 G HA2 -0.165 3.796 3.960 0.002 0.000 0.261 14 G HA3 -0.165 3.796 3.960 0.002 0.000 0.261 14 G C -0.181 174.697 174.900 -0.036 0.000 1.289 14 G CA 0.035 45.124 45.100 -0.018 0.000 0.920 14 G HN 0.899 nan 8.290 nan 0.000 0.571 15 I N 0.572 121.124 120.570 -0.030 0.000 2.354 15 I HA 0.525 4.696 4.170 0.002 0.000 0.292 15 I C 0.293 176.366 176.117 -0.072 0.000 0.989 15 I CA -0.754 60.520 61.300 -0.044 0.000 1.188 15 I CB 1.112 39.096 38.000 -0.027 0.000 1.342 15 I HN 0.404 nan 8.210 nan 0.000 0.457 16 V N 6.548 126.390 119.914 -0.119 0.000 2.385 16 V HA 0.273 4.394 4.120 0.002 0.000 0.277 16 V C 0.346 176.389 176.094 -0.086 0.000 1.012 16 V CA -0.716 61.462 62.300 -0.203 0.000 0.832 16 V CB 1.339 32.930 31.823 -0.388 0.000 1.028 16 V HN 0.745 nan 8.190 nan 0.000 0.436 17 N N 3.923 122.617 118.700 -0.011 0.000 2.719 17 N HA 0.438 5.179 4.740 0.002 0.000 0.243 17 N C -0.094 175.483 175.510 0.111 0.000 1.104 17 N CA -0.185 52.891 53.050 0.044 0.000 0.981 17 N CB 1.024 39.538 38.487 0.045 0.000 1.290 17 N HN 0.750 nan 8.380 nan 0.000 0.513 18 A N 3.283 126.189 122.820 0.142 0.000 2.274 18 A HA 0.457 4.778 4.320 0.002 0.000 0.309 18 A C -0.279 177.501 177.584 0.327 0.000 1.226 18 A CA -0.484 51.727 52.037 0.291 0.000 0.853 18 A CB 1.057 20.237 19.000 0.299 0.000 1.146 18 A HN 0.388 nan 8.150 nan 0.000 0.518 19 V N 3.721 123.827 119.914 0.320 0.000 2.409 19 V HA 0.207 4.328 4.120 0.002 0.000 0.291 19 V C 0.030 176.084 176.094 -0.067 0.000 1.020 19 V CA -0.881 61.492 62.300 0.121 0.000 0.848 19 V CB 1.493 33.371 31.823 0.091 0.000 0.990 19 V HN 0.898 nan 8.190 nan 0.000 0.430 20 N N 4.264 122.677 118.700 -0.479 0.000 2.448 20 N HA 0.238 4.979 4.740 0.002 0.000 0.250 20 N C 0.390 175.660 175.510 -0.401 0.000 1.136 20 N CA 0.273 52.758 53.050 -0.941 0.000 0.953 20 N CB 1.154 38.833 38.487 -1.348 0.000 1.251 20 N HN 0.812 nan 8.380 nan 0.000 0.502 21 G N 1.250 109.933 108.800 -0.196 0.000 2.535 21 G HA2 0.213 4.174 3.960 0.002 0.000 0.282 21 G HA3 0.213 4.174 3.960 0.002 0.000 0.282 21 G C -0.295 174.555 174.900 -0.084 0.000 1.350 21 G CA -0.489 44.559 45.100 -0.086 0.000 1.039 21 G HN 0.607 nan 8.290 nan 0.000 0.509 22 S N -0.856 114.819 115.700 -0.042 0.000 2.564 22 S HA 0.491 4.962 4.470 0.002 0.000 0.278 22 S C 1.290 175.885 174.600 -0.008 0.000 1.333 22 S CA 0.422 58.602 58.200 -0.033 0.000 1.048 22 S CB 0.605 63.791 63.200 -0.023 0.000 0.900 22 S HN 2.393 nan 8.310 nan 0.000 0.505 23 G N 2.776 111.571 108.800 -0.008 0.000 2.622 23 G HA2 -0.227 3.734 3.960 0.002 0.000 0.307 23 G HA3 -0.227 3.734 3.960 0.002 0.000 0.307 23 G C 0.701 175.630 174.900 0.048 0.000 1.226 23 G CA 0.256 45.369 45.100 0.021 0.000 0.997 23 G HN 1.921 nan 8.290 nan 0.000 0.551 24 G N 0.834 109.696 108.800 0.103 0.000 3.371 24 G HA2 0.362 4.323 3.960 0.002 0.000 0.248 24 G HA3 0.362 4.323 3.960 0.002 0.000 0.248 24 G C 0.455 175.491 174.900 0.228 0.000 1.161 24 G CA 0.822 46.021 45.100 0.166 0.000 0.796 24 G HN 0.771 nan 8.290 nan 0.000 0.539 25 N N 0.218 119.016 118.700 0.163 0.000 2.473 25 N HA 0.467 5.208 4.740 0.002 0.000 0.291 25 N C -1.208 174.435 175.510 0.222 0.000 1.083 25 N CA -0.407 52.737 53.050 0.157 0.000 0.951 25 N CB 1.461 39.996 38.487 0.081 0.000 1.164 25 N HN 0.217 nan 8.380 nan 0.000 0.480 26 Y N -0.659 119.726 120.300 0.141 0.000 2.609 26 Y HA 0.527 5.078 4.550 0.002 0.000 0.336 26 Y C -1.458 174.571 175.900 0.215 0.000 1.129 26 Y CA -1.073 57.130 58.100 0.172 0.000 1.040 26 Y CB 0.687 39.367 38.460 0.367 0.000 1.310 26 Y HN 0.445 nan 8.280 nan 0.000 0.460 27 S N 1.014 116.933 115.700 0.363 0.000 2.595 27 S HA 0.923 5.394 4.470 0.002 0.000 0.281 27 S C -1.817 173.030 174.600 0.411 0.000 1.117 27 S CA -0.754 57.607 58.200 0.269 0.000 0.873 27 S CB 1.819 65.115 63.200 0.161 0.000 1.108 27 S HN 1.068 nan 8.310 nan 0.000 0.477 28 V N 1.827 121.979 119.914 0.397 0.000 2.733 28 V HA 0.554 4.675 4.120 0.002 0.000 0.306 28 V C -1.380 174.968 176.094 0.423 0.000 1.084 28 V CA -0.852 61.700 62.300 0.420 0.000 0.905 28 V CB 1.972 34.098 31.823 0.504 0.000 1.010 28 V HN 0.964 nan 8.190 nan 0.000 0.424 29 N N 3.850 122.722 118.700 0.286 0.000 2.407 29 N HA 0.582 5.323 4.740 0.002 0.000 0.277 29 N C -1.166 174.459 175.510 0.191 0.000 0.995 29 N CA -0.322 52.827 53.050 0.165 0.000 0.903 29 N CB 2.543 41.060 38.487 0.050 0.000 1.218 29 N HN 0.885 nan 8.380 nan 0.000 0.487 30 W N 1.069 122.306 121.300 -0.106 0.000 2.962 30 W HA 0.734 5.395 4.660 0.001 0.000 0.341 30 W C -0.941 175.518 176.519 -0.099 0.000 1.155 30 W CA -1.088 56.144 57.345 -0.189 0.000 1.165 30 W CB 0.882 30.106 29.460 -0.394 0.000 1.435 30 W HN 0.430 nan 8.180 nan 0.000 0.546 31 S N 1.690 117.434 115.700 0.074 0.000 2.562 31 S HA 0.293 4.764 4.470 0.002 0.000 0.274 31 S C -0.707 173.923 174.600 0.049 0.000 1.160 31 S CA -1.029 57.166 58.200 -0.010 0.000 0.933 31 S CB 0.988 64.145 63.200 -0.072 0.000 1.100 31 S HN 0.882 nan 8.310 nan 0.000 0.468 32 N N 1.191 119.922 118.700 0.052 0.000 2.705 32 N HA -0.158 4.583 4.740 0.002 0.000 0.255 32 N C 0.305 175.843 175.510 0.047 0.000 1.008 32 N CA 1.661 54.731 53.050 0.033 0.000 0.742 32 N CB -1.577 36.908 38.487 -0.002 0.000 0.906 32 N HN 1.117 nan 8.380 nan 0.000 0.541 33 T N -3.882 110.741 114.554 0.115 0.000 2.849 33 T HA 0.692 5.043 4.350 0.002 0.000 0.276 33 T C 1.217 175.951 174.700 0.057 0.000 0.971 33 T CA -0.058 62.107 62.100 0.107 0.000 0.949 33 T CB 2.211 71.219 68.868 0.232 0.000 1.093 33 T HN 0.174 nan 8.240 nan 0.000 0.545 34 G N -0.478 108.367 108.800 0.075 0.000 3.365 34 G HA2 0.438 4.399 3.960 0.002 0.000 0.185 34 G HA3 0.438 4.399 3.960 0.002 0.000 0.185 34 G C -0.808 174.224 174.900 0.220 0.000 1.565 34 G CA -0.266 44.880 45.100 0.076 0.000 0.984 34 G HN 0.782 nan 8.290 nan 0.000 0.604 35 D N -0.596 119.974 120.400 0.283 0.000 2.163 35 D HA 0.589 5.230 4.640 0.002 0.000 0.248 35 D C -0.955 175.455 176.300 0.184 0.000 1.035 35 D CA -0.501 53.701 54.000 0.337 0.000 0.872 35 D CB 1.330 42.397 40.800 0.444 0.000 1.183 35 D HN 0.199 nan 8.370 nan 0.000 0.445 36 F N 0.692 120.691 119.950 0.081 0.000 2.678 36 F HA 0.677 5.206 4.527 0.002 0.000 0.308 36 F C -2.055 173.797 175.800 0.087 0.000 1.118 36 F CA -1.005 56.995 58.000 -0.001 0.000 0.959 36 F CB 1.022 39.914 39.000 -0.180 0.000 1.305 36 F HN 0.053 nan 8.300 nan 0.000 0.443 37 V N 3.048 123.107 119.914 0.241 0.000 2.569 37 V HA 0.701 4.822 4.120 0.002 0.000 0.301 37 V C -1.114 174.973 176.094 -0.011 0.000 1.044 37 V CA -0.702 61.572 62.300 -0.043 0.000 0.874 37 V CB 1.475 33.196 31.823 -0.170 0.000 1.002 37 V HN 0.860 nan 8.190 nan 0.000 0.424 38 V N 3.120 122.987 119.914 -0.079 0.000 2.709 38 V HA 1.054 5.175 4.120 0.002 0.000 0.308 38 V C 0.397 176.215 176.094 -0.459 0.000 1.062 38 V CA 0.181 62.303 62.300 -0.296 0.000 0.901 38 V CB 1.839 33.594 31.823 -0.114 0.000 1.003 38 V HN 1.176 nan 8.190 nan 0.000 0.425 39 G N 3.323 111.635 108.800 -0.813 0.000 2.356 39 G HA2 0.502 4.463 3.960 0.002 0.000 0.294 39 G HA3 0.502 4.463 3.960 0.002 0.000 0.294 39 G C -2.006 172.568 174.900 -0.543 0.000 1.423 39 G CA -0.786 43.808 45.100 -0.844 0.000 0.806 39 G HN 0.515 nan 8.290 nan 0.000 0.527 40 K N -0.571 119.683 120.400 -0.244 0.000 2.318 40 K HA 0.791 5.112 4.320 0.002 0.000 0.249 40 K C 0.152 176.683 176.600 -0.116 0.000 0.942 40 K CA -0.147 56.125 56.287 -0.025 0.000 0.808 40 K CB 2.364 34.954 32.500 0.150 0.000 1.189 40 K HN 1.113 nan 8.250 nan 0.000 0.428 41 G N 1.211 109.857 108.800 -0.258 0.000 2.637 41 G HA2 0.233 4.194 3.960 0.002 0.000 0.112 41 G HA3 0.233 4.194 3.960 0.002 0.000 0.112 41 G C -1.775 172.657 174.900 -0.781 0.000 1.181 41 G CA -0.644 44.056 45.100 -0.667 0.000 1.150 41 G HN 0.455 nan 8.290 nan 0.000 0.561 42 W N 0.669 122.084 121.300 0.191 0.000 2.736 42 W HA 0.467 5.128 4.660 0.002 0.000 0.335 42 W C 0.780 177.340 176.519 0.068 0.000 1.059 42 W CA -0.269 57.167 57.345 0.151 0.000 1.226 42 W CB 1.749 31.263 29.460 0.091 0.000 1.416 42 W HN 0.499 nan 8.180 nan 0.000 0.505 43 T N 1.171 115.864 114.554 0.233 0.000 2.788 43 T HA -0.090 4.261 4.350 0.002 0.000 0.268 43 T C 0.694 175.414 174.700 0.033 0.000 1.044 43 T CA 1.466 63.573 62.100 0.012 0.000 1.139 43 T CB -0.019 68.940 68.868 0.152 0.000 0.867 43 T HN 0.202 nan 8.240 nan 0.000 0.454 44 T N 1.702 116.344 114.554 0.147 0.000 2.815 44 T HA 0.560 4.911 4.350 0.002 0.000 0.289 44 T C 0.409 175.193 174.700 0.139 0.000 1.000 44 T CA -0.751 61.426 62.100 0.128 0.000 0.958 44 T CB 1.542 70.467 68.868 0.094 0.000 0.944 44 T HN 0.263 nan 8.240 nan 0.000 0.442 45 G N 1.565 110.490 108.800 0.208 0.000 2.606 45 G HA2 0.488 4.449 3.960 0.002 0.000 0.252 45 G HA3 0.488 4.449 3.960 0.002 0.000 0.252 45 G C -0.433 174.303 174.900 -0.272 0.000 1.206 45 G CA -0.364 44.845 45.100 0.181 0.000 0.861 45 G HN 0.692 nan 8.290 nan 0.000 0.561 46 S N 0.235 115.625 115.700 -0.517 0.000 2.548 46 S HA 0.612 5.083 4.470 0.002 0.000 0.276 46 S C -1.977 172.145 174.600 -0.798 0.000 1.129 46 S CA -1.251 56.423 58.200 -0.877 0.000 0.931 46 S CB 2.533 65.460 63.200 -0.454 0.000 1.068 46 S HN 0.315 nan 8.310 nan 0.000 0.480 47 P HA 0.147 nan 4.420 nan 0.000 0.237 47 P C 0.343 177.262 177.300 -0.635 0.000 1.178 47 P CA 0.523 63.168 63.100 -0.759 0.000 0.766 47 P CB -0.162 31.022 31.700 -0.859 0.000 0.876 48 F N -0.585 119.230 119.950 -0.225 0.000 2.678 48 F HA 0.322 4.849 4.527 0.001 0.000 0.305 48 F C 1.447 177.159 175.800 -0.146 0.000 1.090 48 F CA -0.927 56.969 58.000 -0.173 0.000 1.272 48 F CB -0.388 38.506 39.000 -0.177 0.000 1.060 48 F HN -0.239 nan 8.300 nan 0.000 0.576 49 R N 0.583 121.063 120.500 -0.033 0.000 2.594 49 R HA 0.323 4.664 4.340 0.002 0.000 0.272 49 R C -0.545 175.717 176.300 -0.064 0.000 1.074 49 R CA 0.223 56.242 56.100 -0.134 0.000 1.105 49 R CB 0.567 30.666 30.300 -0.334 0.000 1.008 49 R HN -0.046 nan 8.270 nan 0.000 0.472 50 T N 5.580 120.069 114.554 -0.108 0.000 2.788 50 T HA 0.365 4.716 4.350 0.002 0.000 0.296 50 T C -0.393 174.249 174.700 -0.097 0.000 1.009 50 T CA -0.469 61.598 62.100 -0.056 0.000 0.949 50 T CB 0.532 69.381 68.868 -0.031 0.000 0.946 50 T HN 0.365 nan 8.240 nan 0.000 0.453 51 I N 4.298 124.841 120.570 -0.045 0.000 2.353 51 I HA 0.310 4.481 4.170 0.002 0.000 0.293 51 I C 0.493 176.581 176.117 -0.049 0.000 0.992 51 I CA -0.363 60.940 61.300 0.006 0.000 1.268 51 I CB 0.891 38.955 38.000 0.108 0.000 1.387 51 I HN 0.480 nan 8.210 nan 0.000 0.478 52 N N 6.169 124.720 118.700 -0.249 0.000 2.361 52 N HA 0.574 5.315 4.740 0.002 0.000 0.302 52 N C -1.306 173.730 175.510 -0.790 0.000 1.074 52 N CA -0.525 52.088 53.050 -0.728 0.000 0.850 52 N CB 2.531 40.102 38.487 -1.527 0.000 1.228 52 N HN 0.586 nan 8.380 nan 0.000 0.491 53 Y N -1.028 118.806 120.300 -0.777 0.000 2.656 53 Y HA 0.464 5.015 4.550 0.001 0.000 0.334 53 Y C -1.815 174.037 175.900 -0.081 0.000 1.179 53 Y CA -1.188 56.688 58.100 -0.374 0.000 1.050 53 Y CB 1.345 39.755 38.460 -0.083 0.000 1.308 53 Y HN 0.480 nan 8.280 nan 0.000 0.456 54 N N 1.292 120.155 118.700 0.271 0.000 2.558 54 N HA 0.652 5.394 4.740 0.002 0.000 0.285 54 N C -1.688 173.995 175.510 0.288 0.000 1.112 54 N CA -0.472 52.714 53.050 0.228 0.000 0.857 54 N CB 1.582 40.280 38.487 0.351 0.000 1.376 54 N HN 1.042 nan 8.380 nan 0.000 0.526 55 A N 2.582 125.572 122.820 0.283 0.000 2.527 55 A HA 0.391 4.712 4.320 0.002 0.000 0.313 55 A C 1.370 179.074 177.584 0.201 0.000 1.410 55 A CA -0.199 51.989 52.037 0.252 0.000 1.060 55 A CB -0.209 18.950 19.000 0.266 0.000 1.137 55 A HN 0.870 nan 8.150 nan 0.000 0.542 56 G N 1.319 110.216 108.800 0.163 0.000 2.432 56 G HA2 0.157 4.118 3.960 0.002 0.000 0.219 56 G HA3 0.157 4.118 3.960 0.002 0.000 0.219 56 G C 0.444 175.431 174.900 0.146 0.000 1.135 56 G CA 1.184 46.363 45.100 0.132 0.000 0.767 56 G HN 0.673 nan 8.290 nan 0.000 0.550 57 V N -0.318 119.707 119.914 0.184 0.000 2.569 57 V HA 0.478 4.599 4.120 0.002 0.000 0.301 57 V C -1.445 174.867 176.094 0.364 0.000 1.044 57 V CA -0.967 61.457 62.300 0.207 0.000 0.874 57 V CB 2.198 34.107 31.823 0.143 0.000 1.002 57 V HN 0.356 nan 8.190 nan 0.000 0.424 58 W N 6.105 127.468 121.300 0.104 0.000 2.533 58 W HA 0.689 5.350 4.660 0.001 0.000 0.291 58 W C -0.733 175.849 176.519 0.106 0.000 1.013 58 W CA -0.659 56.768 57.345 0.138 0.000 1.436 58 W CB 1.658 31.200 29.460 0.137 0.000 1.291 58 W HN 0.635 nan 8.180 nan 0.000 0.396 59 A N 7.321 129.924 122.820 -0.362 0.000 3.258 59 A HA 0.399 4.720 4.320 0.002 0.000 0.318 59 A C -2.752 174.514 177.584 -0.530 0.000 0.990 59 A CA -1.093 50.708 52.037 -0.394 0.000 0.885 59 A CB 0.384 19.259 19.000 -0.208 0.000 1.090 59 A HN 0.236 nan 8.150 nan 0.000 0.479 60 P HA 0.247 nan 4.420 nan 0.000 0.284 60 P C -0.710 176.440 177.300 -0.251 0.000 1.253 60 P CA -0.325 62.522 63.100 -0.420 0.000 0.800 60 P CB 1.057 32.575 31.700 -0.305 0.000 0.961 61 N N 1.479 120.047 118.700 -0.220 0.000 3.025 61 N HA 0.421 5.162 4.740 0.002 0.000 0.315 61 N C 0.631 176.125 175.510 -0.026 0.000 1.511 61 N CA 0.158 53.129 53.050 -0.132 0.000 1.097 61 N CB 0.318 38.697 38.487 -0.181 0.000 1.395 61 N HN 0.743 nan 8.380 nan 0.000 0.511 62 G N 0.038 108.868 108.800 0.050 0.000 2.288 62 G HA2 -0.119 3.842 3.960 0.002 0.000 0.227 62 G HA3 -0.119 3.842 3.960 0.002 0.000 0.227 62 G C -1.246 173.775 174.900 0.202 0.000 1.339 62 G CA -1.059 44.112 45.100 0.117 0.000 1.057 62 G HN 0.335 nan 8.290 nan 0.000 0.470 63 N N 0.751 119.578 118.700 0.211 0.000 2.405 63 N HA 0.498 5.239 4.740 0.002 0.000 0.260 63 N C 0.062 175.679 175.510 0.179 0.000 1.152 63 N CA 0.470 53.657 53.050 0.229 0.000 0.948 63 N CB 0.332 38.933 38.487 0.189 0.000 1.111 63 N HN 1.050 nan 8.380 nan 0.000 0.485 64 G N 2.475 111.402 108.800 0.212 0.000 2.742 64 G HA2 0.422 4.383 3.960 0.002 0.000 0.296 64 G HA3 0.422 4.383 3.960 0.002 0.000 0.296 64 G C -2.108 173.101 174.900 0.515 0.000 1.436 64 G CA -0.400 44.828 45.100 0.212 0.000 0.928 64 G HN 0.395 nan 8.290 nan 0.000 0.520 65 Y N 0.220 120.839 120.300 0.531 0.000 2.409 65 Y HA 0.621 5.172 4.550 0.002 0.000 0.343 65 Y C -0.294 175.749 175.900 0.239 0.000 0.973 65 Y CA -1.725 56.657 58.100 0.471 0.000 1.064 65 Y CB 2.333 40.991 38.460 0.330 0.000 1.207 65 Y HN 0.470 nan 8.280 nan 0.000 0.452 66 L N 3.223 124.458 121.223 0.020 0.000 2.272 66 L HA 0.695 5.036 4.340 0.002 0.000 0.284 66 L C -0.240 176.568 176.870 -0.103 0.000 1.045 66 L CA 0.272 54.859 54.840 -0.421 0.000 0.842 66 L CB 0.380 41.748 42.059 -1.152 0.000 1.224 66 L HN 0.753 nan 8.230 nan 0.000 0.430 67 T N 4.169 118.719 114.554 -0.006 0.000 2.932 67 T HA 0.396 4.747 4.350 0.002 0.000 0.318 67 T C -1.276 173.457 174.700 0.055 0.000 1.265 67 T CA -0.655 61.503 62.100 0.097 0.000 1.036 67 T CB 0.892 69.954 68.868 0.323 0.000 1.209 67 T HN 0.506 nan 8.240 nan 0.000 0.484 68 L N 4.634 125.885 121.223 0.047 0.000 2.453 68 L HA 0.615 4.956 4.340 0.002 0.000 0.272 68 L C -1.247 175.643 176.870 0.033 0.000 1.182 68 L CA 0.203 55.056 54.840 0.021 0.000 0.858 68 L CB 0.132 42.173 42.059 -0.031 0.000 1.120 68 L HN 0.731 nan 8.230 nan 0.000 0.474 69 Y N 4.328 124.491 120.300 -0.229 0.000 2.470 69 Y HA 0.752 5.303 4.550 0.001 0.000 0.341 69 Y C -0.258 175.262 175.900 -0.633 0.000 1.021 69 Y CA -0.111 57.669 58.100 -0.534 0.000 1.025 69 Y CB 1.841 40.055 38.460 -0.409 0.000 1.266 69 Y HN 0.786 nan 8.280 nan 0.000 0.448 70 G N 2.441 110.077 108.800 -1.939 0.000 2.550 70 G HA2 0.485 4.446 3.960 0.002 0.000 0.293 70 G HA3 0.485 4.446 3.960 0.002 0.000 0.293 70 G C -2.555 171.176 174.900 -1.948 0.000 1.402 70 G CA -0.864 43.200 45.100 -1.728 0.000 0.784 70 G HN 0.574 nan 8.290 nan 0.000 0.482 71 W N -0.440 120.133 121.300 -1.211 0.000 3.031 71 W HA 0.692 5.354 4.660 0.002 0.000 0.337 71 W C 0.055 176.231 176.519 -0.570 0.000 1.187 71 W CA -0.381 56.433 57.345 -0.886 0.000 1.166 71 W CB 2.518 31.420 29.460 -0.930 0.000 1.437 71 W HN 0.763 nan 8.180 nan 0.000 0.551 72 T N -0.948 113.458 114.554 -0.246 0.000 2.906 72 T HA 0.779 5.130 4.350 0.002 0.000 0.295 72 T C -0.680 173.861 174.700 -0.264 0.000 1.061 72 T CA -1.157 60.711 62.100 -0.387 0.000 1.000 72 T CB 2.121 70.600 68.868 -0.647 0.000 1.103 72 T HN 0.451 nan 8.240 nan 0.000 0.486 73 R N 0.461 120.812 120.500 -0.249 0.000 2.828 73 R HA 0.696 5.037 4.340 0.002 0.000 0.264 73 R C -0.336 175.869 176.300 -0.159 0.000 1.022 73 R CA -0.987 55.001 56.100 -0.187 0.000 1.021 73 R CB 1.567 31.767 30.300 -0.166 0.000 1.163 73 R HN 0.893 nan 8.270 nan 0.000 0.494 74 S N 1.089 116.718 115.700 -0.119 0.000 3.527 74 S HA -0.087 4.384 4.470 0.002 0.000 0.409 74 S C -2.205 172.338 174.600 -0.095 0.000 0.900 74 S CA 0.181 58.329 58.200 -0.088 0.000 1.320 74 S CB -1.291 61.869 63.200 -0.066 0.000 0.915 74 S HN 0.498 nan 8.310 nan 0.000 0.575 75 P HA 0.529 nan 4.420 nan 0.000 0.284 75 P C -0.222 176.996 177.300 -0.137 0.000 1.287 75 P CA -1.013 62.029 63.100 -0.098 0.000 0.824 75 P CB 0.660 32.315 31.700 -0.074 0.000 1.180 76 L N 1.275 122.435 121.223 -0.106 0.000 2.433 76 L HA 0.274 4.615 4.340 0.002 0.000 0.275 76 L C -0.267 176.526 176.870 -0.129 0.000 1.128 76 L CA 0.445 55.224 54.840 -0.103 0.000 0.875 76 L CB -1.254 40.762 42.059 -0.072 0.000 1.171 76 L HN 0.201 nan 8.230 nan 0.000 0.463 77 I N 4.422 124.860 120.570 -0.219 0.000 2.607 77 I HA 0.302 4.473 4.170 0.002 0.000 0.290 77 I C -0.559 175.151 176.117 -0.678 0.000 1.129 77 I CA -0.619 60.417 61.300 -0.440 0.000 1.042 77 I CB 2.203 39.823 38.000 -0.634 0.000 1.242 77 I HN 0.506 nan 8.210 nan 0.000 0.421 78 E N 6.443 126.059 120.200 -0.972 0.000 2.109 78 E HA 0.368 4.719 4.350 0.002 0.000 0.278 78 E C -1.699 174.292 176.600 -1.014 0.000 0.954 78 E CA -0.553 54.908 56.400 -1.564 0.000 0.779 78 E CB 1.038 29.711 29.700 -1.711 0.000 1.093 78 E HN 0.461 nan 8.360 nan 0.000 0.401 79 Y N 2.491 122.184 120.300 -1.011 0.000 2.549 79 Y HA 0.668 5.219 4.550 0.002 0.000 0.339 79 Y C -1.595 173.938 175.900 -0.612 0.000 1.053 79 Y CA -1.156 56.585 58.100 -0.597 0.000 1.105 79 Y CB 0.917 39.278 38.460 -0.166 0.000 1.258 79 Y HN 0.304 nan 8.280 nan 0.000 0.478 80 Y N 0.011 120.284 120.300 -0.045 0.000 2.534 80 Y HA 0.628 5.179 4.550 0.002 0.000 0.345 80 Y C -1.253 174.826 175.900 0.298 0.000 1.031 80 Y CA -1.483 56.618 58.100 0.003 0.000 1.022 80 Y CB 2.645 40.913 38.460 -0.319 0.000 1.292 80 Y HN 0.554 nan 8.280 nan 0.000 0.459 81 V N 3.559 123.705 119.914 0.387 0.000 2.380 81 V HA 0.295 4.416 4.120 0.002 0.000 0.272 81 V C -0.872 175.398 176.094 0.293 0.000 1.011 81 V CA -0.813 61.632 62.300 0.242 0.000 0.826 81 V CB 1.048 32.811 31.823 -0.099 0.000 1.040 81 V HN 0.554 nan 8.190 nan 0.000 0.441 82 V N 3.531 123.689 119.914 0.407 0.000 2.408 82 V HA 0.280 4.401 4.120 0.002 0.000 0.267 82 V C 0.761 177.126 176.094 0.452 0.000 1.047 82 V CA 0.060 62.587 62.300 0.378 0.000 0.937 82 V CB 1.354 33.361 31.823 0.306 0.000 0.999 82 V HN 0.741 nan 8.190 nan 0.000 0.472 83 D N 1.793 122.387 120.400 0.323 0.000 2.324 83 D HA 0.148 4.789 4.640 0.002 0.000 0.212 83 D C 0.854 177.241 176.300 0.144 0.000 0.984 83 D CA 0.826 54.991 54.000 0.275 0.000 0.885 83 D CB 0.893 41.843 40.800 0.250 0.000 0.996 83 D HN 0.560 nan 8.370 nan 0.000 0.505 84 S N -1.500 114.261 115.700 0.101 0.000 2.596 84 S HA 0.644 5.115 4.470 0.002 0.000 0.270 84 S C -1.960 172.853 174.600 0.355 0.000 1.155 84 S CA -0.908 57.246 58.200 -0.076 0.000 0.827 84 S CB 0.733 63.762 63.200 -0.285 0.000 1.130 84 S HN 0.178 nan 8.310 nan 0.000 0.467 85 W N 0.188 121.781 121.300 0.488 0.000 2.940 85 W HA 0.821 5.482 4.660 0.001 0.000 0.394 85 W C 0.188 177.073 176.519 0.609 0.000 1.155 85 W CA -0.399 57.331 57.345 0.641 0.000 1.165 85 W CB -0.028 29.697 29.460 0.442 0.000 1.492 85 W HN 0.802 nan 8.180 nan 0.000 0.593 86 G N -0.018 109.221 108.800 0.732 0.000 3.226 86 G HA2 0.299 4.260 3.960 0.002 0.000 0.190 86 G HA3 0.299 4.260 3.960 0.002 0.000 0.190 86 G C 0.805 175.968 174.900 0.439 0.000 1.988 86 G CA 0.674 46.016 45.100 0.402 0.000 0.859 86 G HN 0.846 nan 8.290 nan 0.000 0.631 87 T N -3.111 111.668 114.554 0.375 0.000 3.081 87 T HA 0.185 4.536 4.350 0.002 0.000 0.255 87 T C 0.109 175.058 174.700 0.416 0.000 1.113 87 T CA 0.405 62.704 62.100 0.332 0.000 1.082 87 T CB -0.090 68.911 68.868 0.222 0.000 0.939 87 T HN 0.245 nan 8.240 nan 0.000 0.506 88 Y N 1.822 122.318 120.300 0.326 0.000 2.338 88 Y HA 0.568 5.119 4.550 0.002 0.000 0.333 88 Y C -0.320 175.596 175.900 0.027 0.000 0.968 88 Y CA -2.254 55.950 58.100 0.174 0.000 1.123 88 Y CB 1.353 39.899 38.460 0.144 0.000 1.165 88 Y HN -0.026 nan 8.280 nan 0.000 0.452 89 R N 8.333 128.287 120.500 -0.910 0.000 2.216 89 R HA 0.380 4.721 4.340 0.002 0.000 0.332 89 R C -2.606 172.765 176.300 -1.548 0.000 1.056 89 R CA -1.857 53.354 56.100 -1.483 0.000 0.901 89 R CB 0.557 30.044 30.300 -1.355 0.000 1.039 89 R HN 0.461 nan 8.270 nan 0.000 0.456 90 P HA 0.043 nan 4.420 nan 0.000 0.268 90 P C -0.911 175.705 177.300 -1.139 0.000 1.204 90 P CA 0.076 62.448 63.100 -1.213 0.000 0.768 90 P CB 1.367 32.289 31.700 -1.297 0.000 0.842 91 T N -0.349 113.546 114.554 -1.099 0.000 2.812 91 T HA 0.833 5.184 4.350 0.002 0.000 0.294 91 T C -0.135 173.868 174.700 -1.162 0.000 1.159 91 T CA -0.391 60.858 62.100 -1.420 0.000 1.008 91 T CB 1.924 70.167 68.868 -1.042 0.000 1.289 91 T HN 0.548 nan 8.240 nan 0.000 0.514 92 G N -0.111 107.967 108.800 -1.203 0.000 2.635 92 G HA2 0.502 4.463 3.960 0.002 0.000 0.194 92 G HA3 0.502 4.463 3.960 0.002 0.000 0.194 92 G C -1.049 173.754 174.900 -0.161 0.000 1.198 92 G CA -0.478 44.330 45.100 -0.487 0.000 0.972 92 G HN 0.875 nan 8.290 nan 0.000 0.520 93 T N 1.486 116.062 114.554 0.038 0.000 2.738 93 T HA 0.311 4.662 4.350 0.002 0.000 0.293 93 T C -0.442 174.419 174.700 0.268 0.000 0.913 93 T CA 0.146 62.324 62.100 0.129 0.000 1.103 93 T CB 0.158 69.067 68.868 0.067 0.000 0.880 93 T HN 0.380 nan 8.240 nan 0.000 0.526 94 Y N 4.040 124.463 120.300 0.204 0.000 2.620 94 Y HA 0.084 4.635 4.550 0.002 0.000 0.330 94 Y C 1.162 177.009 175.900 -0.087 0.000 1.186 94 Y CA 0.295 58.443 58.100 0.079 0.000 1.467 94 Y CB 0.560 39.060 38.460 0.067 0.000 1.262 94 Y HN 0.426 nan 8.280 nan 0.000 0.550 95 K N 3.831 123.694 120.400 -0.896 0.000 2.403 95 K HA 0.425 4.746 4.320 0.002 0.000 0.199 95 K C 0.526 176.404 176.600 -1.203 0.000 1.199 95 K CA 0.757 56.536 56.287 -0.846 0.000 0.924 95 K CB 0.875 32.924 32.500 -0.752 0.000 1.137 95 K HN 0.918 nan 8.250 nan 0.000 0.510 96 G N 0.410 108.298 108.800 -1.519 0.000 2.344 96 G HA2 0.162 4.123 3.960 0.002 0.000 0.282 96 G HA3 0.162 4.123 3.960 0.002 0.000 0.282 96 G C -1.310 173.287 174.900 -0.506 0.000 1.281 96 G CA -0.121 44.453 45.100 -0.876 0.000 0.877 96 G HN 0.065 nan 8.290 nan 0.000 0.494 97 T N -3.057 111.438 114.554 -0.097 0.000 2.901 97 T HA 0.826 5.177 4.350 0.002 0.000 0.293 97 T C -1.321 173.417 174.700 0.064 0.000 1.084 97 T CA -0.423 61.691 62.100 0.023 0.000 1.008 97 T CB 1.864 70.794 68.868 0.103 0.000 1.170 97 T HN 1.997 nan 8.240 nan 0.000 0.509 98 V N 0.788 120.757 119.914 0.092 0.000 2.777 98 V HA 0.694 4.815 4.120 0.002 0.000 0.306 98 V C -1.794 174.350 176.094 0.083 0.000 1.112 98 V CA -0.870 61.446 62.300 0.027 0.000 0.917 98 V CB 2.112 33.869 31.823 -0.109 0.000 1.018 98 V HN 0.990 nan 8.190 nan 0.000 0.426 99 K N 3.470 123.892 120.400 0.036 0.000 2.211 99 K HA 0.795 5.116 4.320 0.002 0.000 0.275 99 K C -0.598 176.017 176.600 0.025 0.000 1.024 99 K CA 0.108 56.444 56.287 0.082 0.000 0.887 99 K CB 1.680 34.212 32.500 0.053 0.000 1.084 99 K HN 0.696 nan 8.250 nan 0.000 0.463 100 S N 2.437 118.212 115.700 0.125 0.000 2.543 100 S HA 0.202 4.673 4.470 0.002 0.000 0.273 100 S C -1.436 173.285 174.600 0.202 0.000 1.152 100 S CA -0.747 57.486 58.200 0.055 0.000 0.910 100 S CB 0.569 63.652 63.200 -0.195 0.000 1.105 100 S HN 0.804 nan 8.310 nan 0.000 0.465 101 D N 2.915 123.389 120.400 0.123 0.000 2.689 101 D HA -0.183 4.458 4.640 0.002 0.000 0.237 101 D C 0.958 177.341 176.300 0.139 0.000 1.148 101 D CA 1.639 55.719 54.000 0.133 0.000 0.656 101 D CB -1.488 39.416 40.800 0.172 0.000 1.050 101 D HN 1.524 nan 8.370 nan 0.000 0.426 102 G N -1.322 107.543 108.800 0.108 0.000 2.184 102 G HA2 -0.189 3.772 3.960 0.002 0.000 0.264 102 G HA3 -0.189 3.772 3.960 0.002 0.000 0.264 102 G C 0.546 175.497 174.900 0.085 0.000 0.975 102 G CA 0.655 45.804 45.100 0.083 0.000 0.642 102 G HN 0.983 nan 8.290 nan 0.000 0.536 103 G N -1.615 107.265 108.800 0.133 0.000 2.630 103 G HA2 0.701 4.662 3.960 0.002 0.000 0.296 103 G HA3 0.701 4.662 3.960 0.002 0.000 0.296 103 G C -0.752 174.201 174.900 0.089 0.000 1.285 103 G CA 0.321 45.449 45.100 0.047 0.000 0.958 103 G HN 0.595 nan 8.290 nan 0.000 0.479 104 T N 0.595 115.136 114.554 -0.022 0.000 2.797 104 T HA 0.541 4.892 4.350 0.002 0.000 0.279 104 T C -1.394 173.311 174.700 0.009 0.000 0.991 104 T CA 0.040 62.186 62.100 0.077 0.000 0.979 104 T CB 0.807 69.713 68.868 0.063 0.000 0.943 104 T HN 0.305 nan 8.240 nan 0.000 0.444 105 Y N 1.041 121.414 120.300 0.121 0.000 2.429 105 Y HA 0.402 4.952 4.550 0.002 0.000 0.342 105 Y C 0.402 176.348 175.900 0.077 0.000 1.004 105 Y CA -1.310 56.883 58.100 0.154 0.000 1.075 105 Y CB 1.192 39.811 38.460 0.266 0.000 1.214 105 Y HN 0.515 nan 8.280 nan 0.000 0.455 106 D N 2.882 123.378 120.400 0.160 0.000 2.255 106 D HA 0.363 5.004 4.640 0.002 0.000 0.249 106 D C -0.398 175.726 176.300 -0.294 0.000 1.078 106 D CA 0.025 53.962 54.000 -0.106 0.000 0.896 106 D CB 1.647 42.302 40.800 -0.242 0.000 1.194 106 D HN 0.397 nan 8.370 nan 0.000 0.429 107 I N 2.375 122.650 120.570 -0.493 0.000 2.336 107 I HA 0.247 4.418 4.170 0.002 0.000 0.292 107 I C -0.731 175.015 176.117 -0.618 0.000 0.991 107 I CA -0.594 60.483 61.300 -0.371 0.000 1.227 107 I CB 0.606 38.456 38.000 -0.250 0.000 1.366 107 I HN 0.181 nan 8.210 nan 0.000 0.466 108 Y N 2.685 122.948 120.300 -0.062 0.000 2.576 108 Y HA 0.605 5.156 4.550 0.002 0.000 0.346 108 Y C 0.250 176.155 175.900 0.008 0.000 1.018 108 Y CA -1.079 56.970 58.100 -0.086 0.000 1.050 108 Y CB 2.259 40.622 38.460 -0.162 0.000 1.280 108 Y HN 0.501 nan 8.280 nan 0.000 0.474 109 T N -1.476 113.192 114.554 0.191 0.000 2.876 109 T HA 0.839 5.190 4.350 0.002 0.000 0.289 109 T C -0.506 174.300 174.700 0.177 0.000 1.014 109 T CA -0.665 61.554 62.100 0.198 0.000 0.986 109 T CB 1.784 70.699 68.868 0.078 0.000 1.021 109 T HN 0.801 nan 8.240 nan 0.000 0.458 110 T N -0.998 113.693 114.554 0.230 0.000 2.841 110 T HA 0.768 5.119 4.350 0.002 0.000 0.296 110 T C -0.845 173.880 174.700 0.041 0.000 1.166 110 T CA -0.828 61.352 62.100 0.133 0.000 1.007 110 T CB 1.756 70.728 68.868 0.173 0.000 1.253 110 T HN 0.710 nan 8.240 nan 0.000 0.511 111 T N 1.522 116.037 114.554 -0.066 0.000 2.893 111 T HA 0.646 4.997 4.350 0.002 0.000 0.293 111 T C -0.763 173.630 174.700 -0.512 0.000 1.027 111 T CA -0.965 60.941 62.100 -0.325 0.000 0.988 111 T CB 1.387 70.014 68.868 -0.402 0.000 1.043 111 T HN 0.516 nan 8.240 nan 0.000 0.461 112 R N 1.894 121.914 120.500 -0.800 0.000 2.393 112 R HA 0.438 4.779 4.340 0.002 0.000 0.310 112 R C -1.359 174.416 176.300 -0.876 0.000 0.968 112 R CA -0.583 55.045 56.100 -0.786 0.000 0.867 112 R CB 1.329 30.975 30.300 -1.091 0.000 1.124 112 R HN 0.635 nan 8.270 nan 0.000 0.450 113 Y N 1.029 121.190 120.300 -0.232 0.000 2.335 113 Y HA 0.116 4.667 4.550 0.001 0.000 0.338 113 Y C 0.826 176.682 175.900 -0.075 0.000 0.977 113 Y CA -0.945 57.075 58.100 -0.133 0.000 1.114 113 Y CB 1.295 39.706 38.460 -0.081 0.000 1.182 113 Y HN 0.676 nan 8.280 nan 0.000 0.463 114 N N 1.268 120.019 118.700 0.085 0.000 2.714 114 N HA -0.212 4.529 4.740 0.002 0.000 0.252 114 N C -1.360 174.207 175.510 0.095 0.000 1.014 114 N CA 0.727 53.832 53.050 0.092 0.000 0.735 114 N CB -0.657 37.888 38.487 0.096 0.000 0.924 114 N HN 0.805 nan 8.380 nan 0.000 0.540 115 A N 0.135 123.013 122.820 0.098 0.000 2.330 115 A HA 0.819 5.140 4.320 0.002 0.000 0.329 115 A C -2.541 175.212 177.584 0.283 0.000 1.135 115 A CA -1.483 50.652 52.037 0.164 0.000 0.817 115 A CB 1.177 20.229 19.000 0.087 0.000 1.269 115 A HN 0.211 nan 8.150 nan 0.000 0.469 116 P HA 0.223 nan 4.420 nan 0.000 0.271 116 P C -0.096 177.274 177.300 0.116 0.000 1.216 116 P CA 0.151 63.348 63.100 0.161 0.000 0.771 116 P CB 1.074 32.878 31.700 0.173 0.000 0.864 117 S N 2.290 117.929 115.700 -0.101 0.000 2.798 117 S HA 0.385 4.856 4.470 0.002 0.000 0.312 117 S C 1.159 175.277 174.600 -0.802 0.000 1.122 117 S CA -0.786 57.111 58.200 -0.505 0.000 0.949 117 S CB 0.473 63.336 63.200 -0.562 0.000 1.235 117 S HN 0.385 nan 8.310 nan 0.000 0.552 118 I N 0.202 119.854 120.570 -1.531 0.000 2.454 118 I HA -0.139 4.032 4.170 0.002 0.000 0.254 118 I C 0.603 176.335 176.117 -0.642 0.000 1.156 118 I CA 1.647 62.202 61.300 -1.242 0.000 1.433 118 I CB -0.181 36.756 38.000 -1.771 0.000 1.082 118 I HN 0.582 nan 8.210 nan 0.000 0.432 119 D N 1.552 121.631 120.400 -0.535 0.000 2.328 119 D HA 0.212 4.853 4.640 0.002 0.000 0.226 119 D C 0.893 177.076 176.300 -0.196 0.000 1.066 119 D CA 1.003 54.820 54.000 -0.304 0.000 0.861 119 D CB 0.056 40.702 40.800 -0.256 0.000 0.912 119 D HN 0.575 nan 8.370 nan 0.000 0.521 120 G N 1.010 109.692 108.800 -0.197 0.000 2.796 120 G HA2 -0.167 3.794 3.960 0.002 0.000 0.571 120 G HA3 -0.167 3.794 3.960 0.002 0.000 0.571 120 G C -0.403 174.466 174.900 -0.052 0.000 1.370 120 G CA -0.511 44.538 45.100 -0.084 0.000 0.856 120 G HN 0.202 nan 8.290 nan 0.000 0.538 121 D N -1.315 119.088 120.400 0.005 0.000 4.121 121 D HA -0.154 4.487 4.640 0.002 0.000 0.291 121 D C 0.750 177.076 176.300 0.043 0.000 2.247 121 D CA 1.403 55.417 54.000 0.025 0.000 1.125 121 D CB -0.275 40.529 40.800 0.007 0.000 1.032 121 D HN 0.871 nan 8.370 nan 0.000 1.224 122 R N -0.755 119.781 120.500 0.060 0.000 2.803 122 R HA 0.815 5.156 4.340 0.002 0.000 0.276 122 R C -0.079 176.280 176.300 0.099 0.000 0.978 122 R CA -0.602 55.556 56.100 0.097 0.000 0.939 122 R CB 2.473 32.834 30.300 0.101 0.000 1.179 122 R HN 0.480 nan 8.270 nan 0.000 0.472 123 T N -0.549 114.099 114.554 0.157 0.000 2.693 123 T HA 0.308 4.659 4.350 0.002 0.000 0.304 123 T C -1.369 173.426 174.700 0.158 0.000 1.471 123 T CA -0.446 61.744 62.100 0.150 0.000 0.993 123 T CB 1.825 70.776 68.868 0.138 0.000 1.554 123 T HN 0.448 nan 8.240 nan 0.000 0.496 124 T N 2.656 117.264 114.554 0.090 0.000 2.771 124 T HA 0.741 5.092 4.350 0.002 0.000 0.281 124 T C -1.056 173.635 174.700 -0.016 0.000 0.982 124 T CA -0.312 61.729 62.100 -0.098 0.000 0.978 124 T CB -0.198 68.618 68.868 -0.087 0.000 0.930 124 T HN 0.456 nan 8.240 nan 0.000 0.447 125 F N -0.630 119.218 119.950 -0.170 0.000 2.662 125 F HA 0.750 5.278 4.527 0.002 0.000 0.312 125 F C -0.317 175.360 175.800 -0.206 0.000 1.113 125 F CA -1.265 56.646 58.000 -0.148 0.000 0.951 125 F CB 0.662 39.625 39.000 -0.061 0.000 1.344 125 F HN 0.241 nan 8.300 nan 0.000 0.462 126 T N 1.201 115.764 114.554 0.016 0.000 2.909 126 T HA 0.457 4.808 4.350 0.002 0.000 0.286 126 T C -0.796 173.840 174.700 -0.107 0.000 1.002 126 T CA -0.588 61.461 62.100 -0.084 0.000 1.074 126 T CB 1.219 70.040 68.868 -0.078 0.000 0.984 126 T HN 0.590 nan 8.240 nan 0.000 0.495 127 Q N 1.121 120.875 119.800 -0.077 0.000 2.353 127 Q HA 0.432 4.773 4.340 0.002 0.000 0.268 127 Q C -1.422 174.560 176.000 -0.029 0.000 1.045 127 Q CA -0.917 54.790 55.803 -0.159 0.000 0.811 127 Q CB 1.773 30.482 28.738 -0.049 0.000 1.305 127 Q HN 0.531 nan 8.270 nan 0.000 0.447 128 Y N 0.868 120.917 120.300 -0.420 0.000 2.341 128 Y HA 0.443 4.995 4.550 0.002 0.000 0.337 128 Y C -0.821 174.752 175.900 -0.546 0.000 1.014 128 Y CA -1.563 56.188 58.100 -0.582 0.000 1.111 128 Y CB 0.891 38.730 38.460 -1.036 0.000 1.194 128 Y HN 0.568 nan 8.280 nan 0.000 0.462 129 W N 0.223 121.406 121.300 -0.195 0.000 3.032 129 W HA 0.636 5.297 4.660 0.002 0.000 0.335 129 W C -0.647 175.990 176.519 0.198 0.000 1.154 129 W CA -0.697 56.696 57.345 0.081 0.000 1.204 129 W CB 1.946 31.466 29.460 0.099 0.000 1.416 129 W HN 0.182 nan 8.180 nan 0.000 0.521 130 S N 1.706 117.818 115.700 0.688 0.000 2.733 130 S HA 0.633 5.104 4.470 0.002 0.000 0.307 130 S C -1.284 173.684 174.600 0.612 0.000 1.127 130 S CA -0.560 58.021 58.200 0.635 0.000 1.097 130 S CB 0.700 64.266 63.200 0.610 0.000 1.003 130 S HN 0.213 nan 8.310 nan 0.000 0.477 131 V N 4.644 124.877 119.914 0.532 0.000 2.444 131 V HA 0.461 4.582 4.120 0.002 0.000 0.294 131 V C 0.466 176.765 176.094 0.342 0.000 1.022 131 V CA -0.971 61.580 62.300 0.420 0.000 0.850 131 V CB 1.453 33.390 31.823 0.190 0.000 0.992 131 V HN 0.733 nan 8.190 nan 0.000 0.426 132 R N 2.439 123.098 120.500 0.265 0.000 2.640 132 R HA 0.040 4.381 4.340 0.002 0.000 0.270 132 R C 1.301 177.679 176.300 0.131 0.000 1.024 132 R CA 0.336 56.353 56.100 -0.138 0.000 1.085 132 R CB 0.478 30.680 30.300 -0.164 0.000 0.963 132 R HN 0.750 nan 8.270 nan 0.000 0.426 133 Q N 0.581 120.407 119.800 0.043 0.000 2.167 133 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 133 Q C 0.142 176.286 176.000 0.240 0.000 0.970 133 Q CA 1.356 57.230 55.803 0.117 0.000 0.855 133 Q CB 0.239 29.015 28.738 0.064 0.000 0.911 133 Q HN 0.654 nan 8.270 nan 0.000 0.438 134 S N -0.506 115.324 115.700 0.217 0.000 2.570 134 S HA 0.444 4.915 4.470 0.002 0.000 0.286 134 S C -0.938 173.697 174.600 0.059 0.000 1.099 134 S CA -1.154 57.170 58.200 0.207 0.000 0.913 134 S CB 2.144 65.397 63.200 0.087 0.000 1.085 134 S HN -0.035 nan 8.310 nan 0.000 0.480 135 K N 1.231 121.492 120.400 -0.231 0.000 2.484 135 K HA 0.083 4.404 4.320 0.002 0.000 0.280 135 K C 0.311 176.810 176.600 -0.170 0.000 1.013 135 K CA 0.026 56.030 56.287 -0.471 0.000 1.029 135 K CB 0.413 32.555 32.500 -0.597 0.000 0.902 135 K HN 0.489 nan 8.250 nan 0.000 0.481 136 R N 3.954 124.391 120.500 -0.106 0.000 2.389 136 R HA 0.114 4.455 4.340 0.002 0.000 0.295 136 R C -2.215 174.081 176.300 -0.007 0.000 1.075 136 R CA -1.555 54.534 56.100 -0.019 0.000 1.005 136 R CB 0.394 30.726 30.300 0.054 0.000 0.987 136 R HN 0.328 nan 8.270 nan 0.000 0.452 137 P HA 0.003 nan 4.420 nan 0.000 0.267 137 P C -0.723 176.606 177.300 0.049 0.000 1.200 137 P CA 0.033 63.151 63.100 0.030 0.000 0.772 137 P CB 0.841 32.556 31.700 0.026 0.000 0.855 138 T N -2.157 112.448 114.554 0.085 0.000 2.937 138 T HA 0.596 4.947 4.350 0.002 0.000 0.283 138 T C 0.932 175.691 174.700 0.098 0.000 1.012 138 T CA -0.096 62.070 62.100 0.110 0.000 0.997 138 T CB 1.364 70.345 68.868 0.188 0.000 1.136 138 T HN 0.698 nan 8.240 nan 0.000 0.551 139 G N 0.009 108.872 108.800 0.105 0.000 2.175 139 G HA2 -0.181 3.780 3.960 0.002 0.000 0.244 139 G HA3 -0.181 3.780 3.960 0.002 0.000 0.244 139 G C 0.172 175.113 174.900 0.067 0.000 0.982 139 G CA 0.171 45.326 45.100 0.092 0.000 0.641 139 G HN 0.993 nan 8.290 nan 0.000 0.527 140 S N 0.069 115.793 115.700 0.041 0.000 2.648 140 S HA 0.632 5.103 4.470 0.002 0.000 0.305 140 S C -0.172 174.427 174.600 -0.001 0.000 1.094 140 S CA -0.744 57.472 58.200 0.027 0.000 0.983 140 S CB 1.078 64.284 63.200 0.011 0.000 1.101 140 S HN 0.308 nan 8.310 nan 0.000 0.514 141 N N 2.148 120.877 118.700 0.047 0.000 2.416 141 N HA 0.408 5.149 4.740 0.002 0.000 0.265 141 N C -0.461 174.984 175.510 -0.108 0.000 1.195 141 N CA 0.042 53.138 53.050 0.075 0.000 0.943 141 N CB 0.720 39.344 38.487 0.228 0.000 1.115 141 N HN 0.644 nan 8.380 nan 0.000 0.481 142 A N 1.982 124.572 122.820 -0.385 0.000 2.337 142 A HA 0.782 5.103 4.320 0.002 0.000 0.331 142 A C -0.033 177.322 177.584 -0.381 0.000 1.137 142 A CA -0.495 51.272 52.037 -0.451 0.000 0.807 142 A CB 1.051 19.561 19.000 -0.815 0.000 1.250 142 A HN 0.437 nan 8.150 nan 0.000 0.468 143 T N 1.424 115.893 114.554 -0.142 0.000 2.876 143 T HA 0.575 4.926 4.350 0.002 0.000 0.289 143 T C -0.694 174.058 174.700 0.087 0.000 1.014 143 T CA -0.037 62.037 62.100 -0.045 0.000 0.986 143 T CB 0.877 69.733 68.868 -0.020 0.000 1.021 143 T HN 0.434 nan 8.240 nan 0.000 0.458 144 I N 2.760 123.399 120.570 0.114 0.000 2.437 144 I HA 0.218 4.389 4.170 0.002 0.000 0.279 144 I C 0.113 176.304 176.117 0.124 0.000 1.028 144 I CA -0.606 60.787 61.300 0.156 0.000 1.142 144 I CB 1.487 39.581 38.000 0.156 0.000 1.266 144 I HN 0.564 nan 8.210 nan 0.000 0.461 145 T N 6.444 121.072 114.554 0.124 0.000 3.185 145 T HA 0.049 4.400 4.350 0.002 0.000 0.287 145 T C 0.996 175.781 174.700 0.141 0.000 1.051 145 T CA -0.181 61.971 62.100 0.087 0.000 1.051 145 T CB -0.169 68.714 68.868 0.025 0.000 1.034 145 T HN 0.376 nan 8.240 nan 0.000 0.685 146 F N 3.482 123.405 119.950 -0.045 0.000 2.192 146 F HA -0.185 4.343 4.527 0.002 0.000 0.301 146 F C 2.578 178.273 175.800 -0.175 0.000 1.079 146 F CA 1.827 59.763 58.000 -0.107 0.000 1.303 146 F CB -0.835 38.069 39.000 -0.160 0.000 1.024 146 F HN 0.579 nan 8.300 nan 0.000 0.494 147 T N -2.541 111.895 114.554 -0.196 0.000 2.803 147 T HA -0.247 4.104 4.350 0.002 0.000 0.269 147 T C 1.820 176.310 174.700 -0.351 0.000 1.052 147 T CA 1.819 63.739 62.100 -0.300 0.000 1.136 147 T CB -1.101 67.714 68.868 -0.089 0.000 0.864 147 T HN 0.457 nan 8.240 nan 0.000 0.467 148 N N 0.609 119.130 118.700 -0.299 0.000 2.120 148 N HA -0.137 4.604 4.740 0.002 0.000 0.188 148 N C 2.058 177.222 175.510 -0.576 0.000 1.024 148 N CA 1.329 54.154 53.050 -0.376 0.000 0.852 148 N CB -0.210 38.057 38.487 -0.368 0.000 1.003 148 N HN 0.535 nan 8.380 nan 0.000 0.424 149 H N 0.104 118.791 119.070 -0.638 0.000 2.333 149 H HA -0.003 4.554 4.556 0.002 0.000 0.302 149 H C 2.318 176.807 175.328 -1.398 0.000 1.075 149 H CA 0.941 56.373 56.048 -1.026 0.000 1.348 149 H CB -0.228 28.873 29.762 -1.101 0.000 1.393 149 H HN 0.056 nan 8.280 nan 0.000 0.509 150 V N 2.107 121.318 119.914 -1.172 0.000 2.332 150 V HA -0.261 3.860 4.120 0.002 0.000 0.248 150 V C 2.088 177.922 176.094 -0.432 0.000 1.055 150 V CA 1.797 63.582 62.300 -0.859 0.000 1.038 150 V CB -0.386 30.952 31.823 -0.808 0.000 0.651 150 V HN 0.434 nan 8.190 nan 0.000 0.450 151 N N 0.406 118.874 118.700 -0.387 0.000 2.142 151 N HA -0.074 4.667 4.740 0.002 0.000 0.186 151 N C 1.877 177.273 175.510 -0.189 0.000 1.023 151 N CA 1.616 54.526 53.050 -0.232 0.000 0.852 151 N CB -0.549 37.817 38.487 -0.202 0.000 0.998 151 N HN 0.489 nan 8.380 nan 0.000 0.424 152 A N 0.567 123.246 122.820 -0.236 0.000 1.902 152 A HA -0.118 4.203 4.320 0.002 0.000 0.217 152 A C 1.830 179.470 177.584 0.094 0.000 1.181 152 A CA 1.011 52.984 52.037 -0.106 0.000 0.623 152 A CB -0.885 18.046 19.000 -0.116 0.000 0.818 152 A HN 0.307 nan 8.150 nan 0.000 0.443 153 W N 0.211 121.448 121.300 -0.103 0.000 2.363 153 W HA -0.082 4.579 4.660 0.001 0.000 0.296 153 W C 2.232 178.655 176.519 -0.161 0.000 1.212 153 W CA 1.146 58.408 57.345 -0.138 0.000 1.260 153 W CB -0.884 28.439 29.460 -0.228 0.000 1.131 153 W HN 0.393 nan 8.180 nan 0.000 0.530 154 K N 0.812 121.253 120.400 0.069 0.000 2.063 154 K HA -0.178 4.143 4.320 0.002 0.000 0.208 154 K C 2.190 178.749 176.600 -0.068 0.000 1.048 154 K CA 2.166 58.446 56.287 -0.011 0.000 0.928 154 K CB -0.309 32.165 32.500 -0.043 0.000 0.713 154 K HN 0.062 nan 8.250 nan 0.000 0.442 155 S N -0.935 114.681 115.700 -0.140 0.000 2.507 155 S HA -0.109 4.362 4.470 0.002 0.000 0.235 155 S C 0.861 175.242 174.600 -0.365 0.000 0.988 155 S CA 0.786 58.834 58.200 -0.254 0.000 0.944 155 S CB -0.394 62.606 63.200 -0.332 0.000 0.762 155 S HN 0.437 nan 8.310 nan 0.000 0.526 156 H N 0.502 119.534 119.070 -0.063 0.000 2.505 156 H HA 0.458 5.015 4.556 0.001 0.000 0.286 156 H C 1.473 176.740 175.328 -0.102 0.000 1.072 156 H CA 0.019 56.014 56.048 -0.089 0.000 1.141 156 H CB 0.231 29.920 29.762 -0.122 0.000 1.550 156 H HN 0.480 nan 8.280 nan 0.000 0.547 157 G N 1.049 109.838 108.800 -0.018 0.000 2.155 157 G HA2 -0.350 3.611 3.960 0.002 0.000 0.257 157 G HA3 -0.350 3.611 3.960 0.002 0.000 0.257 157 G C 0.298 175.163 174.900 -0.058 0.000 0.983 157 G CA 0.131 45.216 45.100 -0.025 0.000 0.676 157 G HN 0.340 nan 8.290 nan 0.000 0.528 158 M N 1.419 120.937 119.600 -0.138 0.000 2.589 158 M HA 0.296 4.777 4.480 0.002 0.000 0.340 158 M C 0.009 176.243 176.300 -0.111 0.000 1.308 158 M CA -0.143 54.917 55.300 -0.399 0.000 1.332 158 M CB 0.160 32.187 32.600 -0.956 0.000 1.219 158 M HN 0.257 nan 8.290 nan 0.000 0.467 159 N N 2.139 120.903 118.700 0.108 0.000 2.456 159 N HA 0.544 5.285 4.740 0.002 0.000 0.288 159 N C -0.884 174.771 175.510 0.242 0.000 1.059 159 N CA -0.576 52.568 53.050 0.155 0.000 0.946 159 N CB 1.520 40.052 38.487 0.075 0.000 1.150 159 N HN 0.452 nan 8.380 nan 0.000 0.479 160 L N 0.764 122.082 121.223 0.158 0.000 2.456 160 L HA 0.417 4.758 4.340 0.002 0.000 0.257 160 L C 1.522 178.302 176.870 -0.150 0.000 1.162 160 L CA -0.570 54.247 54.840 -0.038 0.000 0.808 160 L CB 0.428 42.388 42.059 -0.166 0.000 1.136 160 L HN 0.582 nan 8.230 nan 0.000 0.466 161 G N -0.482 108.137 108.800 -0.302 0.000 2.651 161 G HA2 0.214 4.175 3.960 0.002 0.000 0.260 161 G HA3 0.214 4.175 3.960 0.002 0.000 0.260 161 G C 0.769 175.520 174.900 -0.247 0.000 1.216 161 G CA 0.134 45.082 45.100 -0.252 0.000 0.913 161 G HN 0.749 nan 8.290 nan 0.000 0.535 162 S N -0.995 114.631 115.700 -0.122 0.000 2.486 162 S HA 0.021 4.492 4.470 0.002 0.000 0.220 162 S C 0.958 175.585 174.600 0.045 0.000 1.011 162 S CA -0.014 58.187 58.200 0.001 0.000 0.921 162 S CB 0.004 63.217 63.200 0.023 0.000 0.785 162 S HN 0.588 nan 8.310 nan 0.000 0.517 163 N N 0.692 119.355 118.700 -0.061 0.000 2.462 163 N HA 0.147 4.888 4.740 0.002 0.000 0.242 163 N C -1.923 173.545 175.510 -0.070 0.000 1.010 163 N CA -0.409 52.638 53.050 -0.006 0.000 0.939 163 N CB 0.504 38.965 38.487 -0.042 0.000 1.127 163 N HN 0.283 nan 8.380 nan 0.000 0.509 164 W N 3.110 124.383 121.300 -0.045 0.000 2.322 164 W HA 0.512 5.172 4.660 0.001 0.000 0.307 164 W C 0.677 177.148 176.519 -0.080 0.000 1.220 164 W CA -0.252 57.066 57.345 -0.045 0.000 1.210 164 W CB 0.896 30.340 29.460 -0.026 0.000 1.223 164 W HN 0.497 nan 8.180 nan 0.000 0.511 165 A N 3.719 126.551 122.820 0.019 0.000 2.951 165 A HA 0.645 4.966 4.320 0.002 0.000 0.239 165 A C -0.796 176.720 177.584 -0.113 0.000 1.623 165 A CA -0.539 51.421 52.037 -0.127 0.000 0.868 165 A CB -0.413 18.373 19.000 -0.356 0.000 1.712 165 A HN 0.609 nan 8.150 nan 0.000 0.558 166 Y N -1.233 118.937 120.300 -0.217 0.000 2.385 166 Y HA 0.500 5.051 4.550 0.002 0.000 0.346 166 Y C 0.144 175.983 175.900 -0.101 0.000 1.270 166 Y CA -0.227 57.685 58.100 -0.313 0.000 1.472 166 Y CB 0.346 38.288 38.460 -0.864 0.000 1.354 166 Y HN 0.658 nan 8.280 nan 0.000 0.611 167 Q N 2.374 122.332 119.800 0.264 0.000 2.295 167 Q HA 0.616 4.957 4.340 0.002 0.000 0.259 167 Q C -2.027 174.186 176.000 0.354 0.000 0.966 167 Q CA -0.823 55.131 55.803 0.252 0.000 0.763 167 Q CB 1.890 30.796 28.738 0.280 0.000 1.283 167 Q HN 0.934 nan 8.270 nan 0.000 0.445 168 V N 0.836 120.907 119.914 0.263 0.000 3.078 168 V HA 0.689 4.810 4.120 0.002 0.000 0.311 168 V C -1.004 175.180 176.094 0.150 0.000 1.138 168 V CA -1.217 61.207 62.300 0.207 0.000 1.007 168 V CB 2.082 34.000 31.823 0.159 0.000 1.045 168 V HN 0.871 nan 8.190 nan 0.000 0.432 169 M N 3.565 123.239 119.600 0.122 0.000 2.094 169 M HA 0.807 5.288 4.480 0.002 0.000 0.348 169 M C -0.091 176.278 176.300 0.115 0.000 1.267 169 M CA -0.010 55.333 55.300 0.072 0.000 1.125 169 M CB -0.401 32.230 32.600 0.051 0.000 1.527 169 M HN 1.292 nan 8.290 nan 0.000 0.447 170 A N 3.038 125.902 122.820 0.072 0.000 2.344 170 A HA 0.904 5.225 4.320 0.002 0.000 0.307 170 A C -0.617 177.036 177.584 0.114 0.000 1.151 170 A CA -0.694 51.386 52.037 0.072 0.000 0.842 170 A CB 1.142 20.111 19.000 -0.052 0.000 1.350 170 A HN 0.604 nan 8.150 nan 0.000 0.459 171 T N 1.346 115.992 114.554 0.153 0.000 2.809 171 T HA 0.471 4.822 4.350 0.002 0.000 0.296 171 T C -0.592 174.043 174.700 -0.107 0.000 1.015 171 T CA -0.143 62.066 62.100 0.182 0.000 0.954 171 T CB 0.606 69.713 68.868 0.398 0.000 0.950 171 T HN 0.654 nan 8.240 nan 0.000 0.450 172 E N 2.362 122.446 120.200 -0.194 0.000 2.183 172 E HA 0.678 5.029 4.350 0.002 0.000 0.271 172 E C -0.423 175.693 176.600 -0.806 0.000 0.919 172 E CA -0.805 55.252 56.400 -0.571 0.000 0.781 172 E CB 1.233 30.798 29.700 -0.225 0.000 1.140 172 E HN 0.721 nan 8.360 nan 0.000 0.402 173 G N 2.328 110.237 108.800 -1.485 0.000 2.563 173 G HA2 0.442 4.403 3.960 0.002 0.000 0.302 173 G HA3 0.442 4.403 3.960 0.002 0.000 0.302 173 G C -2.162 172.542 174.900 -0.327 0.000 1.301 173 G CA -0.504 44.089 45.100 -0.845 0.000 0.965 173 G HN 0.416 nan 8.290 nan 0.000 0.480 174 Y N 0.839 121.047 120.300 -0.153 0.000 2.331 174 Y HA 0.332 4.883 4.550 0.002 0.000 0.326 174 Y C 0.476 176.419 175.900 0.072 0.000 1.020 174 Y CA -0.850 57.232 58.100 -0.030 0.000 1.136 174 Y CB 1.229 39.653 38.460 -0.060 0.000 1.157 174 Y HN 0.786 nan 8.280 nan 0.000 0.444 175 Q N 3.262 122.840 119.800 -0.369 0.000 2.437 175 Q HA -0.200 4.141 4.340 0.002 0.000 0.354 175 Q C -0.426 175.544 176.000 -0.049 0.000 1.402 175 Q CA 1.386 57.011 55.803 -0.297 0.000 1.020 175 Q CB -1.380 27.001 28.738 -0.594 0.000 1.220 175 Q HN 0.727 nan 8.270 nan 0.000 0.368 176 S N -2.214 113.585 115.700 0.166 0.000 2.790 176 S HA 0.829 5.300 4.470 0.002 0.000 0.292 176 S C -0.650 174.151 174.600 0.334 0.000 1.197 176 S CA -0.613 57.736 58.200 0.248 0.000 0.851 176 S CB 2.614 66.025 63.200 0.352 0.000 1.217 176 S HN 0.133 nan 8.310 nan 0.000 0.526 177 S N -1.310 114.431 115.700 0.069 0.000 2.627 177 S HA 1.021 5.492 4.470 0.002 0.000 0.283 177 S C -0.093 173.882 174.600 -1.043 0.000 1.127 177 S CA -0.176 57.745 58.200 -0.466 0.000 0.863 177 S CB 1.433 64.463 63.200 -0.284 0.000 1.121 177 S HN 1.791 nan 8.310 nan 0.000 0.479 178 G N 0.436 108.227 108.800 -1.682 0.000 2.343 178 G HA2 0.481 4.442 3.960 0.002 0.000 0.289 178 G HA3 0.481 4.442 3.960 0.002 0.000 0.289 178 G C -1.713 172.269 174.900 -1.531 0.000 1.295 178 G CA -0.509 43.633 45.100 -1.597 0.000 0.869 178 G HN 0.764 nan 8.290 nan 0.000 0.522 179 S N -1.061 114.114 115.700 -0.875 0.000 2.556 179 S HA 0.914 5.385 4.470 0.002 0.000 0.271 179 S C -0.493 174.200 174.600 0.154 0.000 1.135 179 S CA 0.104 58.177 58.200 -0.212 0.000 0.858 179 S CB 1.744 64.864 63.200 -0.134 0.000 1.114 179 S HN 1.967 nan 8.310 nan 0.000 0.468 180 S N 2.006 117.943 115.700 0.395 0.000 2.537 180 S HA 0.687 5.158 4.470 0.002 0.000 0.270 180 S C -1.873 172.894 174.600 0.278 0.000 1.142 180 S CA -0.818 57.657 58.200 0.457 0.000 0.870 180 S CB 1.826 65.484 63.200 0.763 0.000 1.112 180 S HN 0.565 nan 8.310 nan 0.000 0.466 181 N N 1.538 120.349 118.700 0.185 0.000 2.519 181 N HA 0.537 5.278 4.740 0.002 0.000 0.286 181 N C -1.814 173.680 175.510 -0.028 0.000 1.079 181 N CA -0.213 52.861 53.050 0.040 0.000 0.878 181 N CB 1.974 40.506 38.487 0.075 0.000 1.375 181 N HN 0.626 nan 8.380 nan 0.000 0.514 182 V N 1.786 121.522 119.914 -0.296 0.000 2.789 182 V HA 0.574 4.695 4.120 0.002 0.000 0.311 182 V C -0.096 175.937 176.094 -0.102 0.000 1.073 182 V CA -0.605 61.574 62.300 -0.201 0.000 0.921 182 V CB 2.086 33.715 31.823 -0.324 0.000 1.009 182 V HN 0.571 nan 8.190 nan 0.000 0.426 183 T N 3.175 117.834 114.554 0.176 0.000 2.792 183 T HA 0.671 5.022 4.350 0.002 0.000 0.280 183 T C -0.539 174.464 174.700 0.505 0.000 0.990 183 T CA -0.396 61.894 62.100 0.317 0.000 0.960 183 T CB 1.567 70.622 68.868 0.312 0.000 0.939 183 T HN 0.420 nan 8.240 nan 0.000 0.439 184 V N 4.130 124.328 119.914 0.474 0.000 2.628 184 V HA 0.869 4.990 4.120 0.002 0.000 0.306 184 V C -0.677 175.760 176.094 0.571 0.000 1.045 184 V CA -0.934 61.624 62.300 0.430 0.000 0.905 184 V CB 1.413 33.389 31.823 0.255 0.000 0.997 184 V HN 1.060 nan 8.190 nan 0.000 0.436 185 W N 0.000 121.475 121.300 0.292 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.538 57.345 0.321 0.000 1.226 185 W CB 0.000 29.583 29.460 0.205 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535