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 1z1q_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 3 K N 1.931 122.314 120.400 -0.028 0.000 2.002 3 K HA 0.111 4.430 4.320 -0.002 0.000 0.209 3 K C 2.122 178.710 176.600 -0.019 0.000 1.048 3 K CA 1.886 58.152 56.287 -0.034 0.000 0.930 3 K CB -1.367 31.110 32.500 -0.038 0.000 0.714 3 K HN 0.533 nan 8.250 nan 0.000 0.438 4 G N 1.282 110.086 108.800 0.007 0.000 2.421 4 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.216 4 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.216 4 G C 1.466 176.475 174.900 0.181 0.000 1.171 4 G CA 0.979 46.131 45.100 0.088 0.000 0.775 4 G HN 0.622 nan 8.290 nan 0.000 0.543 5 E N 1.088 121.345 120.200 0.096 0.000 2.130 5 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 5 E C 2.332 179.019 176.600 0.145 0.000 0.998 5 E CA 1.633 58.103 56.400 0.117 0.000 0.806 5 E CB -0.110 29.599 29.700 0.015 0.000 0.738 5 E HN 0.636 nan 8.360 nan 0.000 0.459 6 E N 0.340 120.574 120.200 0.058 0.000 2.409 6 E HA -0.141 4.208 4.350 -0.002 0.000 0.198 6 E C 1.765 178.349 176.600 -0.028 0.000 1.024 6 E CA 0.746 57.155 56.400 0.016 0.000 0.861 6 E CB -0.424 29.262 29.700 -0.023 0.000 0.788 6 E HN 0.384 nan 8.360 nan 0.000 0.521 7 L N -0.745 120.440 121.223 -0.064 0.000 2.554 7 L HA 0.150 4.489 4.340 -0.002 0.000 0.226 7 L C 0.734 177.355 176.870 -0.414 0.000 1.137 7 L CA 0.345 54.976 54.840 -0.348 0.000 0.863 7 L CB -0.056 41.609 42.059 -0.655 0.000 0.985 7 L HN 0.101 nan 8.230 nan 0.000 0.451 8 F N -1.677 118.304 119.950 0.052 0.000 2.683 8 F HA 0.065 4.591 4.527 -0.002 0.000 0.306 8 F C 2.108 177.961 175.800 0.088 0.000 1.102 8 F CA 0.033 58.096 58.000 0.105 0.000 1.244 8 F CB -0.088 38.942 39.000 0.049 0.000 1.029 8 F HN -0.032 nan 8.300 nan 0.000 0.545 9 T N -2.675 111.976 114.554 0.163 0.000 3.072 9 T HA 0.270 4.619 4.350 -0.002 0.000 0.266 9 T C 1.157 175.922 174.700 0.109 0.000 1.127 9 T CA 0.732 62.898 62.100 0.111 0.000 1.107 9 T CB -0.125 68.778 68.868 0.059 0.000 0.910 9 T HN 0.207 nan 8.240 nan 0.000 0.513 10 G N 0.391 109.265 108.800 0.123 0.000 3.251 10 G HA2 0.561 4.520 3.960 -0.002 0.000 0.248 10 G HA3 0.561 4.520 3.960 -0.002 0.000 0.248 10 G C -1.150 173.853 174.900 0.171 0.000 1.320 10 G CA -0.781 44.395 45.100 0.127 0.000 0.982 10 G HN 0.183 nan 8.290 nan 0.000 0.575 11 V N 0.399 120.396 119.914 0.138 0.000 2.508 11 V HA 0.347 4.466 4.120 -0.002 0.000 0.281 11 V C -0.063 176.100 176.094 0.114 0.000 1.041 11 V CA -0.176 62.198 62.300 0.123 0.000 1.016 11 V CB 0.899 32.767 31.823 0.074 0.000 0.984 11 V HN 0.372 nan 8.190 nan 0.000 0.478 12 V N 8.054 128.056 119.914 0.147 0.000 2.495 12 V HA 0.410 4.529 4.120 -0.002 0.000 0.298 12 V C -2.297 173.830 176.094 0.055 0.000 1.031 12 V CA -2.038 60.362 62.300 0.167 0.000 0.871 12 V CB 2.024 34.077 31.823 0.383 0.000 0.988 12 V HN 0.725 nan 8.190 nan 0.000 0.432 13 P HA 0.414 nan 4.420 nan 0.000 0.275 13 P C -0.838 176.447 177.300 -0.025 0.000 1.228 13 P CA -0.002 63.086 63.100 -0.019 0.000 0.786 13 P CB 0.736 32.435 31.700 -0.001 0.000 0.927 14 I N 2.513 123.033 120.570 -0.083 0.000 2.545 14 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 14 I C -0.301 175.777 176.117 -0.065 0.000 1.040 14 I CA -0.765 60.493 61.300 -0.070 0.000 1.068 14 I CB 1.654 39.570 38.000 -0.140 0.000 1.251 14 I HN 0.041 nan 8.210 nan 0.000 0.424 15 L N 6.341 127.548 121.223 -0.027 0.000 2.365 15 L HA 0.707 5.046 4.340 -0.002 0.000 0.273 15 L C -1.004 175.886 176.870 0.033 0.000 1.000 15 L CA -0.956 53.876 54.840 -0.014 0.000 0.819 15 L CB 2.263 44.319 42.059 -0.005 0.000 1.284 15 L HN 0.233 nan 8.230 nan 0.000 0.418 16 V N 1.997 121.955 119.914 0.074 0.000 2.588 16 V HA 0.510 4.629 4.120 -0.002 0.000 0.304 16 V C -0.676 175.512 176.094 0.157 0.000 1.042 16 V CA -0.658 61.738 62.300 0.159 0.000 0.877 16 V CB 2.192 34.222 31.823 0.346 0.000 0.996 16 V HN 0.632 nan 8.190 nan 0.000 0.425 17 E N 3.894 124.165 120.200 0.118 0.000 2.246 17 E HA 0.591 4.940 4.350 -0.002 0.000 0.266 17 E C -1.510 175.133 176.600 0.072 0.000 0.880 17 E CA -0.661 55.796 56.400 0.096 0.000 0.762 17 E CB 2.942 32.676 29.700 0.057 0.000 1.180 17 E HN 0.493 nan 8.360 nan 0.000 0.416 18 L N 2.417 123.679 121.223 0.065 0.000 2.381 18 L HA 0.560 4.899 4.340 -0.002 0.000 0.268 18 L C -1.313 175.502 176.870 -0.091 0.000 0.997 18 L CA -0.379 54.458 54.840 -0.004 0.000 0.818 18 L CB 1.832 43.905 42.059 0.023 0.000 1.310 18 L HN 0.198 nan 8.230 nan 0.000 0.416 19 D N 3.261 123.561 120.400 -0.167 0.000 2.375 19 D HA 0.738 5.377 4.640 -0.002 0.000 0.247 19 D C -0.421 175.602 176.300 -0.463 0.000 1.061 19 D CA -0.019 53.818 54.000 -0.273 0.000 0.834 19 D CB 2.165 42.863 40.800 -0.171 0.000 1.247 19 D HN 0.836 nan 8.370 nan 0.000 0.489 20 G N 0.397 108.662 108.800 -0.891 0.000 2.605 20 G HA2 0.512 4.471 3.960 -0.002 0.000 0.296 20 G HA3 0.512 4.471 3.960 -0.002 0.000 0.296 20 G C -1.537 172.917 174.900 -0.743 0.000 1.304 20 G CA -0.501 43.962 45.100 -1.061 0.000 0.941 20 G HN 0.305 nan 8.290 nan 0.000 0.475 21 D N 0.097 120.299 120.400 -0.331 0.000 2.616 21 D HA 0.364 5.002 4.640 -0.002 0.000 0.238 21 D C -1.328 175.005 176.300 0.056 0.000 1.354 21 D CA -0.262 53.696 54.000 -0.070 0.000 0.970 21 D CB 1.880 42.639 40.800 -0.068 0.000 1.369 21 D HN 0.189 nan 8.370 nan 0.000 0.585 22 V N 4.680 124.705 119.914 0.185 0.000 2.350 22 V HA 0.311 4.430 4.120 -0.002 0.000 0.285 22 V C 0.293 176.514 176.094 0.212 0.000 1.014 22 V CA -0.745 61.656 62.300 0.168 0.000 0.831 22 V CB 0.994 32.836 31.823 0.031 0.000 1.000 22 V HN 0.690 nan 8.190 nan 0.000 0.433 23 N N 4.174 123.002 118.700 0.213 0.000 2.735 23 N HA -0.215 4.524 4.740 -0.002 0.000 0.248 23 N C 1.175 176.674 175.510 -0.018 0.000 1.083 23 N CA 1.805 54.952 53.050 0.161 0.000 0.703 23 N CB -1.050 37.590 38.487 0.256 0.000 1.005 23 N HN 1.413 nan 8.380 nan 0.000 0.550 24 G N -1.921 106.863 108.800 -0.027 0.000 2.199 24 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.254 24 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.254 24 G C -0.249 174.542 174.900 -0.182 0.000 0.982 24 G CA 0.371 45.398 45.100 -0.122 0.000 0.632 24 G HN 0.656 nan 8.290 nan 0.000 0.529 25 H N 1.702 120.803 119.070 0.051 0.000 2.934 25 H HA 0.338 4.893 4.556 -0.002 0.000 0.273 25 H C 0.577 175.998 175.328 0.156 0.000 1.121 25 H CA 0.316 56.403 56.048 0.065 0.000 1.451 25 H CB 0.501 30.273 29.762 0.017 0.000 1.469 25 H HN 0.369 nan 8.280 nan 0.000 0.476 26 K N 3.738 124.252 120.400 0.191 0.000 2.110 26 K HA 0.441 4.760 4.320 -0.002 0.000 0.263 26 K C -0.446 176.308 176.600 0.256 0.000 0.975 26 K CA -0.519 55.849 56.287 0.135 0.000 0.895 26 K CB 1.386 33.898 32.500 0.018 0.000 1.060 26 K HN 0.392 nan 8.250 nan 0.000 0.448 27 F N -2.525 117.398 119.950 -0.045 0.000 2.741 27 F HA 0.548 5.073 4.527 -0.002 0.000 0.311 27 F C -1.172 174.600 175.800 -0.046 0.000 1.149 27 F CA -1.019 56.950 58.000 -0.051 0.000 0.930 27 F CB 1.274 40.216 39.000 -0.097 0.000 1.312 27 F HN 0.253 nan 8.300 nan 0.000 0.450 28 S N 0.689 116.464 115.700 0.126 0.000 2.548 28 S HA 0.847 5.316 4.470 -0.002 0.000 0.286 28 S C -1.498 173.212 174.600 0.184 0.000 1.098 28 S CA -0.773 57.453 58.200 0.042 0.000 0.930 28 S CB 2.199 65.417 63.200 0.030 0.000 1.070 28 S HN 0.647 nan 8.310 nan 0.000 0.480 29 V N 1.815 121.835 119.914 0.177 0.000 2.709 29 V HA 0.711 4.830 4.120 -0.002 0.000 0.308 29 V C -0.438 175.812 176.094 0.260 0.000 1.062 29 V CA -0.547 61.923 62.300 0.283 0.000 0.901 29 V CB 2.050 34.085 31.823 0.353 0.000 1.003 29 V HN 0.811 nan 8.190 nan 0.000 0.425 30 S N 2.722 118.590 115.700 0.280 0.000 2.519 30 S HA 0.849 5.318 4.470 -0.002 0.000 0.309 30 S C -0.145 174.588 174.600 0.221 0.000 1.100 30 S CA -0.059 58.266 58.200 0.209 0.000 1.059 30 S CB 1.324 64.601 63.200 0.127 0.000 1.008 30 S HN 1.154 nan 8.310 nan 0.000 0.478 31 G N 2.813 111.713 108.800 0.166 0.000 2.524 31 G HA2 0.693 4.652 3.960 -0.002 0.000 0.310 31 G HA3 0.693 4.652 3.960 -0.002 0.000 0.310 31 G C -1.585 173.195 174.900 -0.201 0.000 1.279 31 G CA -0.654 44.360 45.100 -0.143 0.000 0.974 31 G HN 0.653 nan 8.290 nan 0.000 0.484 32 E N -0.401 119.606 120.200 -0.322 0.000 2.340 32 E HA 0.704 5.053 4.350 -0.002 0.000 0.273 32 E C -0.020 176.411 176.600 -0.281 0.000 0.891 32 E CA -0.768 55.498 56.400 -0.224 0.000 0.757 32 E CB 2.711 32.323 29.700 -0.146 0.000 1.231 32 E HN 0.915 nan 8.360 nan 0.000 0.439 33 G N 1.379 110.049 108.800 -0.217 0.000 2.441 33 G HA2 0.324 4.283 3.960 -0.002 0.000 0.225 33 G HA3 0.324 4.283 3.960 -0.002 0.000 0.225 33 G C -1.669 173.115 174.900 -0.192 0.000 1.200 33 G CA -0.615 44.356 45.100 -0.215 0.000 0.947 33 G HN 0.583 nan 8.290 nan 0.000 0.484 34 E N -1.306 118.758 120.200 -0.227 0.000 2.412 34 E HA 0.625 4.974 4.350 -0.002 0.000 0.279 34 E C -0.597 175.775 176.600 -0.380 0.000 0.984 34 E CA -0.943 55.310 56.400 -0.245 0.000 0.788 34 E CB 2.005 31.621 29.700 -0.139 0.000 1.277 34 E HN 1.234 nan 8.360 nan 0.000 0.455 35 G N 0.498 108.982 108.800 -0.526 0.000 2.591 35 G HA2 0.471 4.430 3.960 -0.002 0.000 0.306 35 G HA3 0.471 4.430 3.960 -0.002 0.000 0.306 35 G C -1.617 173.220 174.900 -0.106 0.000 1.334 35 G CA -0.488 44.177 45.100 -0.725 0.000 0.981 35 G HN 0.435 nan 8.290 nan 0.000 0.491 36 D N 1.381 121.848 120.400 0.111 0.000 2.375 36 D HA 0.450 5.089 4.640 -0.002 0.000 0.259 36 D C 1.178 177.675 176.300 0.329 0.000 1.235 36 D CA -0.099 54.070 54.000 0.282 0.000 0.924 36 D CB 1.290 42.259 40.800 0.282 0.000 1.143 36 D HN 0.378 nan 8.370 nan 0.000 0.529 37 A N 2.111 125.184 122.820 0.422 0.000 2.076 37 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 37 A C 1.984 179.628 177.584 0.100 0.000 1.160 37 A CA 1.576 53.780 52.037 0.278 0.000 0.653 37 A CB -0.373 18.757 19.000 0.217 0.000 0.801 37 A HN 0.527 nan 8.150 nan 0.000 0.455 38 T N -1.268 113.285 114.554 -0.001 0.000 2.803 38 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 38 T C 0.820 175.207 174.700 -0.523 0.000 1.052 38 T CA 1.816 63.728 62.100 -0.314 0.000 1.136 38 T CB -0.387 68.161 68.868 -0.534 0.000 0.864 38 T HN 0.703 nan 8.240 nan 0.000 0.467 39 Y N -0.502 119.883 120.300 0.142 0.000 2.612 39 Y HA 0.471 5.020 4.550 -0.002 0.000 0.250 39 Y C 1.578 177.594 175.900 0.194 0.000 1.175 39 Y CA -0.773 57.419 58.100 0.153 0.000 1.205 39 Y CB 0.034 38.597 38.460 0.170 0.000 1.201 39 Y HN 0.177 nan 8.280 nan 0.000 0.532 40 G N 1.543 110.475 108.800 0.220 0.000 2.283 40 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.280 40 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.280 40 G C 0.149 175.145 174.900 0.161 0.000 1.029 40 G CA 0.518 45.728 45.100 0.183 0.000 0.840 40 G HN 0.379 nan 8.290 nan 0.000 0.505 41 K N -0.222 120.266 120.400 0.147 0.000 2.206 41 K HA 0.725 5.044 4.320 -0.002 0.000 0.264 41 K C -0.145 176.343 176.600 -0.186 0.000 0.967 41 K CA -0.911 55.316 56.287 -0.099 0.000 0.844 41 K CB 0.625 33.157 32.500 0.053 0.000 1.099 41 K HN 0.161 nan 8.250 nan 0.000 0.441 42 L N 3.475 124.498 121.223 -0.333 0.000 2.385 42 L HA 0.440 4.778 4.340 -0.002 0.000 0.273 42 L C -0.671 176.028 176.870 -0.285 0.000 0.990 42 L CA -0.790 53.877 54.840 -0.288 0.000 0.821 42 L CB 2.293 44.229 42.059 -0.205 0.000 1.279 42 L HN 0.777 nan 8.230 nan 0.000 0.412 43 T N 1.538 115.945 114.554 -0.245 0.000 2.881 43 T HA 0.821 5.170 4.350 -0.002 0.000 0.291 43 T C -0.717 173.854 174.700 -0.214 0.000 0.990 43 T CA -0.639 61.341 62.100 -0.200 0.000 0.976 43 T CB 1.429 70.200 68.868 -0.161 0.000 0.970 43 T HN 0.299 nan 8.240 nan 0.000 0.438 44 L N 1.553 122.644 121.223 -0.221 0.000 2.469 44 L HA 0.702 5.041 4.340 -0.002 0.000 0.256 44 L C -0.686 175.939 176.870 -0.409 0.000 1.006 44 L CA -0.990 53.625 54.840 -0.375 0.000 0.832 44 L CB 2.811 44.552 42.059 -0.531 0.000 1.421 44 L HN 0.686 nan 8.230 nan 0.000 0.410 45 K N 1.271 121.357 120.400 -0.524 0.000 2.426 45 K HA 0.678 4.997 4.320 -0.002 0.000 0.254 45 K C -1.846 174.431 176.600 -0.538 0.000 0.936 45 K CA -0.371 55.698 56.287 -0.364 0.000 0.801 45 K CB 1.210 33.595 32.500 -0.191 0.000 1.139 45 K HN 0.342 nan 8.250 nan 0.000 0.424 46 F N 4.257 124.150 119.950 -0.096 0.000 2.480 46 F HA 0.539 5.065 4.527 -0.001 0.000 0.329 46 F C -0.032 175.762 175.800 -0.009 0.000 1.091 46 F CA -0.885 57.094 58.000 -0.035 0.000 0.972 46 F CB 1.505 40.489 39.000 -0.026 0.000 1.150 46 F HN 0.232 nan 8.300 nan 0.000 0.467 47 I N 2.132 122.918 120.570 0.360 0.000 2.498 47 I HA 0.264 4.433 4.170 -0.002 0.000 0.290 47 I C -0.932 175.475 176.117 0.484 0.000 1.032 47 I CA -0.745 60.770 61.300 0.359 0.000 1.073 47 I CB 1.877 39.989 38.000 0.187 0.000 1.251 47 I HN 0.567 nan 8.210 nan 0.000 0.426 48 C N 5.048 124.667 119.300 0.533 0.000 2.442 48 C HA 0.254 4.713 4.460 -0.002 0.000 0.362 48 C C 1.788 176.912 174.990 0.222 0.000 1.242 48 C CA -0.032 59.191 59.018 0.340 0.000 1.741 48 C CB -0.618 27.246 27.740 0.206 0.000 2.378 48 C HN 0.977 nan 8.230 nan 0.000 0.549 49 T N 0.789 115.453 114.554 0.183 0.000 3.129 49 T HA -0.033 4.316 4.350 -0.002 0.000 0.251 49 T C 1.157 175.915 174.700 0.098 0.000 1.117 49 T CA 1.107 63.283 62.100 0.126 0.000 1.034 49 T CB -0.351 68.581 68.868 0.107 0.000 0.968 49 T HN 0.838 nan 8.240 nan 0.000 0.526 50 T N -2.343 112.275 114.554 0.107 0.000 3.069 50 T HA 0.627 4.976 4.350 -0.002 0.000 0.252 50 T C 1.286 176.027 174.700 0.070 0.000 1.053 50 T CA 0.148 62.299 62.100 0.085 0.000 0.964 50 T CB 0.293 69.222 68.868 0.102 0.000 1.005 50 T HN 0.811 nan 8.240 nan 0.000 0.532 51 G N 1.605 110.448 108.800 0.071 0.000 2.253 51 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.190 51 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.190 51 G C -1.210 173.709 174.900 0.033 0.000 1.274 51 G CA -0.564 44.564 45.100 0.048 0.000 1.275 51 G HN 0.517 nan 8.290 nan 0.000 0.518 52 K N 0.566 120.961 120.400 -0.008 0.000 2.276 52 K HA 0.549 4.868 4.320 -0.002 0.000 0.283 52 K C -0.087 176.427 176.600 -0.144 0.000 1.044 52 K CA -0.632 55.619 56.287 -0.061 0.000 0.944 52 K CB 0.939 33.388 32.500 -0.085 0.000 1.012 52 K HN 0.515 nan 8.250 nan 0.000 0.472 53 L N 7.623 128.697 121.223 -0.248 0.000 2.410 53 L HA 0.158 4.497 4.340 -0.002 0.000 0.273 53 L C -1.731 174.877 176.870 -0.436 0.000 1.152 53 L CA -1.044 53.485 54.840 -0.518 0.000 0.855 53 L CB 0.945 42.476 42.059 -0.880 0.000 1.129 53 L HN 0.646 nan 8.230 nan 0.000 0.463 54 P HA 0.031 nan 4.420 nan 0.000 0.255 54 P C -0.510 176.460 177.300 -0.551 0.000 1.248 54 P CA 0.379 63.226 63.100 -0.423 0.000 0.807 54 P CB 0.176 31.632 31.700 -0.406 0.000 1.150 55 V N -5.054 114.473 119.914 -0.645 0.000 3.102 55 V HA 0.716 4.835 4.120 -0.002 0.000 0.312 55 V C -3.244 172.568 176.094 -0.471 0.000 1.135 55 V CA -3.354 58.549 62.300 -0.662 0.000 1.022 55 V CB 1.432 32.907 31.823 -0.580 0.000 1.056 55 V HN -0.344 nan 8.190 nan 0.000 0.436 56 P HA 0.264 nan 4.420 nan 0.000 0.276 56 P C -0.140 177.114 177.300 -0.077 0.000 1.230 56 P CA 0.096 63.134 63.100 -0.104 0.000 0.776 56 P CB 0.530 32.191 31.700 -0.066 0.000 0.888 57 W N 4.151 125.481 121.300 0.049 0.000 2.305 57 W HA -0.168 4.490 4.660 -0.002 0.000 0.308 57 W C -0.657 175.895 176.519 0.054 0.000 1.226 57 W CA 1.536 58.919 57.345 0.063 0.000 1.253 57 W CB -2.413 27.165 29.460 0.196 0.000 1.146 57 W HN 0.548 nan 8.180 nan 0.000 0.507 58 P HA -0.204 nan 4.420 nan 0.000 0.219 58 P C 1.588 179.089 177.300 0.335 0.000 1.146 58 P CA 2.794 66.085 63.100 0.319 0.000 0.808 58 P CB -0.577 31.313 31.700 0.316 0.000 0.779 59 T N -3.685 110.924 114.554 0.093 0.000 3.007 59 T HA -0.035 4.314 4.350 -0.002 0.000 0.270 59 T C 1.475 176.452 174.700 0.461 0.000 1.107 59 T CA 0.829 63.064 62.100 0.224 0.000 1.118 59 T CB -0.983 67.915 68.868 0.050 0.000 0.889 59 T HN 0.086 nan 8.240 nan 0.000 0.506 60 L N 0.313 121.706 121.223 0.284 0.000 2.585 60 L HA 0.239 4.578 4.340 -0.002 0.000 0.226 60 L C 2.461 179.415 176.870 0.141 0.000 1.113 60 L CA -0.144 54.821 54.840 0.208 0.000 0.876 60 L CB -0.136 41.971 42.059 0.081 0.000 1.072 60 L HN 0.128 nan 8.230 nan 0.000 0.468 61 V N 0.596 120.597 119.914 0.145 0.000 2.255 61 V HA -0.321 3.797 4.120 -0.002 0.000 0.247 61 V C 2.793 178.917 176.094 0.049 0.000 1.051 61 V CA 2.766 65.040 62.300 -0.043 0.000 1.018 61 V CB -0.908 30.696 31.823 -0.366 0.000 0.641 61 V HN 0.669 nan 8.190 nan 0.000 0.445 62 T N -2.973 111.713 114.554 0.221 0.000 2.833 62 T HA -0.220 4.128 4.350 -0.002 0.000 0.269 62 T C 1.742 176.602 174.700 0.268 0.000 1.054 62 T CA 2.053 64.320 62.100 0.278 0.000 1.135 62 T CB -0.719 68.414 68.868 0.441 0.000 0.869 62 T HN 0.467 nan 8.240 nan 0.000 0.466 63 T N 1.939 116.643 114.554 0.250 0.000 2.812 63 T HA 0.242 4.591 4.350 -0.002 0.000 0.264 63 T C 1.004 175.782 174.700 0.129 0.000 1.042 63 T CA 0.473 62.690 62.100 0.195 0.000 1.140 63 T CB -0.396 68.571 68.868 0.166 0.000 0.870 63 T HN 0.317 nan 8.240 nan 0.000 0.445 69 Q N 0.403 120.150 119.800 -0.089 0.000 2.500 69 Q HA -0.064 4.275 4.340 -0.002 0.000 0.213 69 Q C 2.066 177.730 176.000 -0.559 0.000 0.974 69 Q CA 1.643 57.146 55.803 -0.499 0.000 0.918 69 Q CB 0.031 28.101 28.738 -1.113 0.000 0.980 69 Q HN 1.123 nan 8.270 nan 0.000 0.505 70 C N -1.460 117.664 119.300 -0.293 0.000 2.449 70 C HA 0.007 4.466 4.460 -0.002 0.000 0.283 70 C C 1.604 176.120 174.990 -0.791 0.000 1.453 70 C CA -0.310 58.433 59.018 -0.458 0.000 1.779 70 C CB -1.360 26.102 27.740 -0.463 0.000 1.779 70 C HN 0.248 nan 8.230 nan 0.000 0.546 71 F N 2.089 121.936 119.950 -0.171 0.000 2.797 71 F HA 0.209 4.735 4.527 -0.002 0.000 0.302 71 F C 1.545 177.312 175.800 -0.055 0.000 1.130 71 F CA -0.025 57.930 58.000 -0.074 0.000 1.387 71 F CB -0.526 38.486 39.000 0.020 0.000 1.107 71 F HN 0.034 nan 8.300 nan 0.000 0.577 72 S N 0.946 116.650 115.700 0.008 0.000 2.560 72 S HA 0.082 4.551 4.470 -0.002 0.000 0.284 72 S C 0.530 175.176 174.600 0.076 0.000 1.327 72 S CA -0.564 57.647 58.200 0.018 0.000 1.055 72 S CB 0.529 63.726 63.200 -0.006 0.000 0.868 72 S HN 0.266 nan 8.310 nan 0.000 0.506 73 R N 2.120 122.634 120.500 0.023 0.000 2.248 73 R HA 0.165 4.504 4.340 -0.002 0.000 0.328 73 R C -1.524 174.746 176.300 -0.049 0.000 1.067 73 R CA -0.159 55.958 56.100 0.028 0.000 0.924 73 R CB 0.132 30.440 30.300 0.015 0.000 1.013 73 R HN 0.566 nan 8.270 nan 0.000 0.454 74 Y N 6.328 126.588 120.300 -0.065 0.000 2.341 74 Y HA 0.296 4.845 4.550 -0.002 0.000 0.340 74 Y C -1.726 174.111 175.900 -0.104 0.000 0.997 74 Y CA -2.325 55.719 58.100 -0.093 0.000 1.149 74 Y CB 1.339 39.744 38.460 -0.092 0.000 1.171 74 Y HN 0.602 nan 8.280 nan 0.000 0.494 75 P HA -0.067 nan 4.420 nan 0.000 0.268 75 P C 0.487 177.771 177.300 -0.027 0.000 1.208 75 P CA 0.289 63.364 63.100 -0.042 0.000 0.777 75 P CB 0.854 32.501 31.700 -0.089 0.000 0.875 76 D N 1.276 121.701 120.400 0.041 0.000 2.133 76 D HA -0.278 4.361 4.640 -0.002 0.000 0.192 76 D C 1.550 177.878 176.300 0.047 0.000 1.001 76 D CA 1.524 55.552 54.000 0.045 0.000 0.844 76 D CB -0.236 40.603 40.800 0.066 0.000 0.944 76 D HN 0.578 nan 8.370 nan 0.000 0.447 77 H N -0.591 118.494 119.070 0.026 0.000 2.545 77 H HA 0.001 4.556 4.556 -0.002 0.000 0.282 77 H C 1.315 176.682 175.328 0.066 0.000 1.020 77 H CA 0.707 56.774 56.048 0.031 0.000 1.243 77 H CB -0.348 29.430 29.762 0.025 0.000 1.377 77 H HN 0.335 nan 8.280 nan 0.000 0.581 78 M N 0.381 119.751 119.600 -0.383 0.000 2.333 78 M HA 0.132 4.611 4.480 -0.002 0.000 0.257 78 M C 1.548 177.863 176.300 0.026 0.000 1.078 78 M CA -0.053 55.170 55.300 -0.128 0.000 1.005 78 M CB 0.531 32.991 32.600 -0.234 0.000 1.444 78 M HN 0.033 nan 8.290 nan 0.000 0.496 79 K N 1.245 121.620 120.400 -0.041 0.000 2.281 79 K HA -0.151 4.168 4.320 -0.002 0.000 0.203 79 K C 1.854 178.324 176.600 -0.216 0.000 1.046 79 K CA 1.071 57.297 56.287 -0.101 0.000 0.938 79 K CB -0.160 32.298 32.500 -0.069 0.000 0.737 79 K HN 0.467 nan 8.250 nan 0.000 0.458 80 R N 0.067 120.403 120.500 -0.273 0.000 2.316 80 R HA -0.065 4.274 4.340 -0.002 0.000 0.202 80 R C 0.655 176.642 176.300 -0.522 0.000 1.029 80 R CA 1.096 56.966 56.100 -0.383 0.000 1.018 80 R CB -0.129 29.931 30.300 -0.401 0.000 0.888 80 R HN 0.287 nan 8.270 nan 0.000 0.471 81 H N -0.109 118.853 119.070 -0.180 0.000 2.594 81 H HA 0.114 4.669 4.556 -0.002 0.000 0.279 81 H C -0.487 174.658 175.328 -0.306 0.000 1.042 81 H CA -0.321 55.615 56.048 -0.185 0.000 1.177 81 H CB 0.399 30.006 29.762 -0.259 0.000 1.524 81 H HN 0.195 nan 8.280 nan 0.000 0.537 82 D N 0.937 121.028 120.400 -0.515 0.000 2.494 82 D HA -0.054 4.585 4.640 -0.002 0.000 0.217 82 D C 1.050 177.114 176.300 -0.393 0.000 1.153 82 D CA -0.515 52.970 54.000 -0.859 0.000 0.954 82 D CB -0.399 39.684 40.800 -1.195 0.000 1.034 82 D HN 0.067 nan 8.370 nan 0.000 0.518 83 F N 3.293 122.977 119.950 -0.444 0.000 2.134 83 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 83 F C 1.186 176.745 175.800 -0.402 0.000 1.097 83 F CA 1.445 59.174 58.000 -0.450 0.000 1.264 83 F CB -0.222 38.402 39.000 -0.626 0.000 1.001 83 F HN 0.227 nan 8.300 nan 0.000 0.479 84 F N 0.993 120.808 119.950 -0.224 0.000 2.102 84 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 84 F C 2.370 178.034 175.800 -0.225 0.000 1.105 84 F CA 1.765 59.605 58.000 -0.265 0.000 1.239 84 F CB -1.023 37.927 39.000 -0.084 0.000 0.991 84 F HN -0.140 nan 8.300 nan 0.000 0.474 85 K N 0.158 120.477 120.400 -0.135 0.000 2.217 85 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 85 K C 2.251 178.809 176.600 -0.069 0.000 1.051 85 K CA 1.269 57.469 56.287 -0.145 0.000 0.952 85 K CB -0.347 31.987 32.500 -0.276 0.000 0.736 85 K HN 0.310 nan 8.250 nan 0.000 0.453 86 S N 0.923 116.498 115.700 -0.209 0.000 2.423 86 S HA -0.076 4.393 4.470 -0.002 0.000 0.231 86 S C 2.073 176.560 174.600 -0.188 0.000 1.014 86 S CA 0.909 58.994 58.200 -0.192 0.000 0.965 86 S CB -0.100 62.961 63.200 -0.232 0.000 0.785 86 S HN 0.256 nan 8.310 nan 0.000 0.495 87 A N 1.060 123.713 122.820 -0.279 0.000 2.208 87 A HA 0.391 4.710 4.320 -0.002 0.000 0.209 87 A C 1.012 178.606 177.584 0.017 0.000 1.161 87 A CA 0.151 52.086 52.037 -0.170 0.000 0.782 87 A CB -0.357 18.503 19.000 -0.234 0.000 0.816 87 A HN 0.495 nan 8.150 nan 0.000 0.477 88 M N -0.047 119.608 119.600 0.091 0.000 2.291 88 M HA 0.222 4.701 4.480 -0.002 0.000 0.324 88 M C -1.721 174.636 176.300 0.096 0.000 1.148 88 M CA -2.422 52.995 55.300 0.195 0.000 1.104 88 M CB 0.204 33.066 32.600 0.437 0.000 1.483 88 M HN -0.049 nan 8.290 nan 0.000 0.467 89 P HA 0.017 nan 4.420 nan 0.000 0.240 89 P C 0.400 177.801 177.300 0.168 0.000 1.190 89 P CA 0.902 64.112 63.100 0.184 0.000 0.781 89 P CB 0.268 31.966 31.700 -0.003 0.000 0.931 90 E N 0.426 120.679 120.200 0.088 0.000 2.153 90 E HA 0.145 4.494 4.350 -0.002 0.000 0.194 90 E C 1.365 178.001 176.600 0.060 0.000 0.988 90 E CA 1.260 57.700 56.400 0.066 0.000 0.811 90 E CB -0.628 29.100 29.700 0.047 0.000 0.746 90 E HN 0.320 nan 8.360 nan 0.000 0.466 91 G N -0.651 108.187 108.800 0.063 0.000 2.549 91 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.404 91 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.404 91 G C -1.248 173.702 174.900 0.084 0.000 1.292 91 G CA -0.583 44.514 45.100 -0.006 0.000 0.935 91 G HN 0.263 nan 8.290 nan 0.000 0.512 92 Y N -3.085 117.278 120.300 0.104 0.000 2.588 92 Y HA 0.774 5.323 4.550 -0.002 0.000 0.343 92 Y C -0.196 175.802 175.900 0.163 0.000 1.065 92 Y CA -1.620 56.575 58.100 0.159 0.000 1.038 92 Y CB 1.103 39.721 38.460 0.262 0.000 1.297 92 Y HN 0.741 nan 8.280 nan 0.000 0.467 93 V N 2.521 122.673 119.914 0.396 0.000 2.439 93 V HA 0.377 4.496 4.120 -0.002 0.000 0.282 93 V C -0.496 175.830 176.094 0.387 0.000 1.039 93 V CA -0.498 61.977 62.300 0.291 0.000 0.913 93 V CB 1.236 33.175 31.823 0.193 0.000 0.983 93 V HN 0.836 nan 8.190 nan 0.000 0.460 94 Q N 3.625 123.637 119.800 0.353 0.000 2.333 94 Q HA 0.503 4.842 4.340 -0.002 0.000 0.268 94 Q C -0.938 175.195 176.000 0.221 0.000 1.007 94 Q CA -0.466 55.536 55.803 0.333 0.000 0.810 94 Q CB 1.612 30.600 28.738 0.417 0.000 1.264 94 Q HN 0.806 nan 8.270 nan 0.000 0.452 95 E N 3.276 123.585 120.200 0.181 0.000 2.222 95 E HA 0.554 4.903 4.350 -0.002 0.000 0.267 95 E C -1.015 175.668 176.600 0.139 0.000 0.884 95 E CA -0.803 55.680 56.400 0.138 0.000 0.764 95 E CB 2.057 31.822 29.700 0.108 0.000 1.169 95 E HN 0.445 nan 8.360 nan 0.000 0.413 96 R N 0.965 121.535 120.500 0.117 0.000 2.808 96 R HA 0.550 4.889 4.340 -0.002 0.000 0.272 96 R C -1.032 175.286 176.300 0.030 0.000 0.995 96 R CA -0.869 55.289 56.100 0.098 0.000 0.917 96 R CB 2.423 32.789 30.300 0.110 0.000 1.217 96 R HN 0.383 nan 8.270 nan 0.000 0.471 97 T N 2.171 116.715 114.554 -0.017 0.000 2.812 97 T HA 0.524 4.872 4.350 -0.002 0.000 0.282 97 T C -0.231 174.279 174.700 -0.316 0.000 0.990 97 T CA -0.503 61.474 62.100 -0.204 0.000 0.960 97 T CB 1.019 69.714 68.868 -0.289 0.000 0.948 97 T HN 0.312 nan 8.240 nan 0.000 0.438 98 I N 3.475 123.767 120.570 -0.463 0.000 2.382 98 I HA 0.399 4.568 4.170 -0.002 0.000 0.285 98 I C -0.975 174.745 176.117 -0.663 0.000 1.007 98 I CA -0.731 60.183 61.300 -0.643 0.000 1.142 98 I CB 1.108 38.663 38.000 -0.742 0.000 1.289 98 I HN 0.550 nan 8.210 nan 0.000 0.453 99 F N 6.036 125.768 119.950 -0.364 0.000 2.371 99 F HA 0.399 4.925 4.527 -0.002 0.000 0.363 99 F C -0.077 175.513 175.800 -0.350 0.000 1.122 99 F CA -0.441 57.413 58.000 -0.243 0.000 1.129 99 F CB 0.550 39.487 39.000 -0.104 0.000 1.173 99 F HN 0.234 nan 8.300 nan 0.000 0.489 100 F N 3.228 123.182 119.950 0.006 0.000 2.421 100 F HA 0.223 4.748 4.527 -0.002 0.000 0.358 100 F C 0.731 176.541 175.800 0.018 0.000 1.115 100 F CA -0.858 57.150 58.000 0.013 0.000 1.160 100 F CB 0.679 39.691 39.000 0.020 0.000 1.123 100 F HN 0.346 nan 8.300 nan 0.000 0.508 101 K N 3.911 124.399 120.400 0.146 0.000 2.511 101 K HA -0.106 4.213 4.320 -0.002 0.000 0.280 101 K C 0.232 176.883 176.600 0.085 0.000 1.008 101 K CA 0.438 56.777 56.287 0.086 0.000 1.050 101 K CB 0.170 32.705 32.500 0.057 0.000 0.889 101 K HN 0.727 nan 8.250 nan 0.000 0.484 102 D N 1.683 122.108 120.400 0.042 0.000 2.983 102 D HA -0.219 4.420 4.640 -0.002 0.000 0.225 102 D C -0.377 175.934 176.300 0.018 0.000 1.174 102 D CA 1.422 55.436 54.000 0.024 0.000 0.831 102 D CB -0.432 40.383 40.800 0.027 0.000 1.104 102 D HN 0.707 nan 8.370 nan 0.000 0.421 103 D N -2.055 118.350 120.400 0.009 0.000 3.236 103 D HA 0.532 5.171 4.640 -0.002 0.000 0.325 103 D C 0.670 176.805 176.300 -0.274 0.000 1.352 103 D CA 0.293 54.252 54.000 -0.069 0.000 0.979 103 D CB 0.518 41.339 40.800 0.036 0.000 1.410 103 D HN 0.005 nan 8.370 nan 0.000 0.588 104 G N -0.812 107.471 108.800 -0.861 0.000 2.508 104 G HA2 0.489 4.448 3.960 -0.002 0.000 0.278 104 G HA3 0.489 4.448 3.960 -0.002 0.000 0.278 104 G C -0.517 173.883 174.900 -0.833 0.000 1.389 104 G CA -0.257 44.007 45.100 -1.393 0.000 1.050 104 G HN 0.670 nan 8.290 nan 0.000 0.522 105 N N -2.829 115.532 118.700 -0.564 0.000 2.242 105 N HA 0.479 5.218 4.740 -0.002 0.000 0.292 105 N C -1.846 173.857 175.510 0.321 0.000 1.125 105 N CA -0.825 52.177 53.050 -0.080 0.000 0.783 105 N CB 1.698 39.999 38.487 -0.309 0.000 1.558 105 N HN 0.321 nan 8.380 nan 0.000 0.472 106 Y N 0.179 120.628 120.300 0.248 0.000 2.361 106 Y HA 0.513 5.062 4.550 -0.002 0.000 0.332 106 Y C 0.054 175.945 175.900 -0.015 0.000 1.101 106 Y CA -1.043 57.173 58.100 0.193 0.000 1.137 106 Y CB 1.608 40.213 38.460 0.241 0.000 1.207 106 Y HN 0.431 nan 8.280 nan 0.000 0.463 107 K N 1.684 122.181 120.400 0.162 0.000 2.345 107 K HA 0.603 4.922 4.320 -0.002 0.000 0.255 107 K C -0.694 175.942 176.600 0.061 0.000 0.934 107 K CA -0.679 55.640 56.287 0.054 0.000 0.801 107 K CB 1.838 34.348 32.500 0.018 0.000 1.137 107 K HN 0.781 nan 8.250 nan 0.000 0.424 108 T N -0.186 114.405 114.554 0.062 0.000 2.900 108 T HA 0.541 4.890 4.350 -0.002 0.000 0.295 108 T C -0.765 173.976 174.700 0.068 0.000 1.044 108 T CA -1.031 61.104 62.100 0.058 0.000 0.995 108 T CB 1.964 70.884 68.868 0.087 0.000 1.072 108 T HN 0.565 nan 8.240 nan 0.000 0.473 109 R N 0.970 121.505 120.500 0.058 0.000 2.538 109 R HA 0.725 5.064 4.340 -0.002 0.000 0.292 109 R C -1.589 174.755 176.300 0.073 0.000 1.008 109 R CA -0.615 55.528 56.100 0.072 0.000 0.896 109 R CB 1.621 31.953 30.300 0.054 0.000 1.187 109 R HN 1.045 nan 8.270 nan 0.000 0.440 110 A N 3.481 126.364 122.820 0.104 0.000 2.498 110 A HA 0.542 4.861 4.320 -0.002 0.000 0.298 110 A C -1.327 176.315 177.584 0.097 0.000 1.075 110 A CA -0.748 51.346 52.037 0.096 0.000 0.714 110 A CB 1.863 20.938 19.000 0.124 0.000 1.299 110 A HN 0.763 nan 8.150 nan 0.000 0.407 111 E N 0.610 120.841 120.200 0.051 0.000 2.176 111 E HA 0.514 4.863 4.350 -0.002 0.000 0.267 111 E C -1.456 175.110 176.600 -0.057 0.000 0.893 111 E CA -0.649 55.761 56.400 0.015 0.000 0.761 111 E CB 2.280 31.991 29.700 0.018 0.000 1.133 111 E HN 0.341 nan 8.360 nan 0.000 0.409 112 V N 4.681 124.474 119.914 -0.201 0.000 2.378 112 V HA 0.427 4.546 4.120 -0.002 0.000 0.288 112 V C -0.171 175.712 176.094 -0.352 0.000 1.016 112 V CA -0.474 61.624 62.300 -0.336 0.000 0.840 112 V CB 0.908 32.344 31.823 -0.645 0.000 0.994 112 V HN 0.676 nan 8.190 nan 0.000 0.431 113 K N 3.397 123.668 120.400 -0.216 0.000 2.617 113 K HA 0.593 4.912 4.320 -0.002 0.000 0.293 113 K C -1.615 174.899 176.600 -0.143 0.000 1.034 113 K CA -0.936 55.276 56.287 -0.125 0.000 0.884 113 K CB 1.467 33.948 32.500 -0.032 0.000 1.541 113 K HN 0.193 nan 8.250 nan 0.000 0.409 114 F N 1.320 121.253 119.950 -0.028 0.000 2.384 114 F HA 0.271 4.797 4.527 -0.002 0.000 0.338 114 F C 0.269 176.058 175.800 -0.020 0.000 1.103 114 F CA 0.065 58.048 58.000 -0.027 0.000 1.157 114 F CB 1.235 40.202 39.000 -0.055 0.000 1.167 114 F HN 0.315 nan 8.300 nan 0.000 0.529 115 E N 2.644 122.940 120.200 0.159 0.000 2.207 115 E HA 0.396 4.745 4.350 -0.002 0.000 0.250 115 E C 0.588 177.260 176.600 0.120 0.000 0.890 115 E CA -0.025 56.435 56.400 0.100 0.000 0.749 115 E CB 1.197 30.927 29.700 0.050 0.000 1.193 115 E HN 0.811 nan 8.360 nan 0.000 0.423 116 G N 4.495 113.357 108.800 0.102 0.000 2.550 116 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.277 116 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.277 116 G C 0.333 175.306 174.900 0.121 0.000 1.190 116 G CA 0.234 45.377 45.100 0.072 0.000 0.971 116 G HN 0.525 nan 8.290 nan 0.000 0.559 117 D N 1.290 121.752 120.400 0.103 0.000 2.340 117 D HA 0.218 4.857 4.640 -0.002 0.000 0.220 117 D C 0.892 177.359 176.300 0.278 0.000 1.039 117 D CA 1.064 55.147 54.000 0.138 0.000 0.866 117 D CB 0.107 40.937 40.800 0.051 0.000 0.913 117 D HN 0.336 nan 8.370 nan 0.000 0.523 118 T N 1.738 116.430 114.554 0.231 0.000 2.795 118 T HA 0.214 4.563 4.350 -0.002 0.000 0.282 118 T C 0.033 174.707 174.700 -0.043 0.000 0.980 118 T CA -0.634 61.532 62.100 0.110 0.000 1.012 118 T CB 2.021 70.918 68.868 0.049 0.000 0.936 118 T HN -0.074 nan 8.240 nan 0.000 0.457 119 L N 5.458 126.547 121.223 -0.224 0.000 2.281 119 L HA 0.497 4.836 4.340 -0.002 0.000 0.285 119 L C -0.848 175.927 176.870 -0.159 0.000 1.074 119 L CA -0.134 54.420 54.840 -0.477 0.000 0.817 119 L CB 0.485 42.372 42.059 -0.286 0.000 1.168 119 L HN 0.396 nan 8.230 nan 0.000 0.434 120 V N 5.395 125.215 119.914 -0.156 0.000 2.555 120 V HA 0.399 4.518 4.120 -0.002 0.000 0.302 120 V C -0.127 175.941 176.094 -0.043 0.000 1.038 120 V CA -0.870 61.396 62.300 -0.058 0.000 0.887 120 V CB 1.974 33.774 31.823 -0.037 0.000 0.991 120 V HN 0.790 nan 8.190 nan 0.000 0.434 121 N N 4.023 122.732 118.700 0.015 0.000 2.518 121 N HA 0.388 5.127 4.740 -0.002 0.000 0.254 121 N C -0.657 174.883 175.510 0.050 0.000 0.979 121 N CA -0.491 52.581 53.050 0.036 0.000 0.930 121 N CB 1.007 39.551 38.487 0.096 0.000 1.152 121 N HN 0.589 nan 8.380 nan 0.000 0.505 122 R N 3.305 123.824 120.500 0.031 0.000 2.294 122 R HA 0.570 4.909 4.340 -0.002 0.000 0.319 122 R C -0.470 175.852 176.300 0.036 0.000 0.984 122 R CA -0.538 55.582 56.100 0.032 0.000 0.861 122 R CB 1.139 31.450 30.300 0.018 0.000 1.104 122 R HN 0.514 nan 8.270 nan 0.000 0.451 123 I N 1.692 122.281 120.570 0.031 0.000 2.647 123 I HA 0.292 4.461 4.170 -0.002 0.000 0.295 123 I C -0.365 175.740 176.117 -0.019 0.000 1.078 123 I CA -0.861 60.453 61.300 0.023 0.000 1.048 123 I CB 2.339 40.360 38.000 0.034 0.000 1.239 123 I HN 0.292 nan 8.210 nan 0.000 0.421 124 E N 5.750 125.936 120.200 -0.023 0.000 2.187 124 E HA 0.585 4.934 4.350 -0.002 0.000 0.268 124 E C -1.287 175.270 176.600 -0.071 0.000 0.896 124 E CA -0.680 55.681 56.400 -0.064 0.000 0.766 124 E CB 3.070 32.743 29.700 -0.044 0.000 1.142 124 E HN 0.480 nan 8.360 nan 0.000 0.408 125 L N 2.278 123.416 121.223 -0.141 0.000 2.386 125 L HA 0.553 4.892 4.340 -0.002 0.000 0.271 125 L C -1.171 175.611 176.870 -0.148 0.000 0.993 125 L CA -0.786 53.965 54.840 -0.147 0.000 0.819 125 L CB 1.538 43.455 42.059 -0.237 0.000 1.294 125 L HN 0.205 nan 8.230 nan 0.000 0.414 126 K N 3.154 123.521 120.400 -0.056 0.000 2.463 126 K HA 0.721 5.040 4.320 -0.002 0.000 0.255 126 K C -0.808 175.869 176.600 0.129 0.000 0.942 126 K CA -0.311 55.981 56.287 0.007 0.000 0.814 126 K CB 1.981 34.492 32.500 0.020 0.000 1.122 126 K HN 0.665 nan 8.250 nan 0.000 0.425 127 G N 4.710 113.630 108.800 0.200 0.000 2.470 127 G HA2 0.688 4.647 3.960 -0.002 0.000 0.320 127 G HA3 0.688 4.647 3.960 -0.002 0.000 0.320 127 G C -0.753 174.415 174.900 0.446 0.000 1.245 127 G CA -0.764 44.642 45.100 0.511 0.000 0.935 127 G HN 0.713 nan 8.290 nan 0.000 0.476 128 I N -1.382 119.428 120.570 0.400 0.000 3.074 128 I HA 0.686 4.855 4.170 -0.002 0.000 0.310 128 I C -0.485 175.648 176.117 0.027 0.000 1.153 128 I CA -1.050 60.381 61.300 0.219 0.000 0.993 128 I CB 2.655 40.716 38.000 0.101 0.000 1.237 128 I HN 0.435 nan 8.210 nan 0.000 0.443 129 D N 0.886 121.297 120.400 0.019 0.000 3.041 129 D HA -0.194 4.445 4.640 -0.002 0.000 0.220 129 D C -0.564 175.613 176.300 -0.205 0.000 1.157 129 D CA 1.131 55.078 54.000 -0.090 0.000 0.876 129 D CB -1.334 39.391 40.800 -0.125 0.000 1.107 129 D HN 0.446 nan 8.370 nan 0.000 0.422 130 F N 0.894 120.863 119.950 0.031 0.000 2.418 130 F HA 0.207 4.733 4.527 -0.001 0.000 0.341 130 F C 1.666 177.463 175.800 -0.005 0.000 1.120 130 F CA 0.022 58.019 58.000 -0.006 0.000 1.232 130 F CB 0.665 39.645 39.000 -0.033 0.000 1.175 130 F HN -0.412 nan 8.300 nan 0.000 0.569 131 K N 2.478 122.965 120.400 0.144 0.000 2.297 131 K HA 0.065 4.384 4.320 -0.002 0.000 0.286 131 K C 0.717 177.365 176.600 0.079 0.000 1.053 131 K CA -0.463 55.872 56.287 0.081 0.000 0.940 131 K CB 0.975 33.502 32.500 0.045 0.000 1.019 131 K HN 0.530 nan 8.250 nan 0.000 0.475 132 E N 1.761 121.999 120.200 0.064 0.000 2.209 132 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 132 E C 0.643 177.247 176.600 0.006 0.000 0.993 132 E CA 1.296 57.722 56.400 0.042 0.000 0.819 132 E CB 0.054 29.787 29.700 0.055 0.000 0.745 132 E HN 0.630 nan 8.360 nan 0.000 0.477 133 D N -0.951 119.455 120.400 0.011 0.000 2.424 133 D HA 0.112 4.751 4.640 -0.002 0.000 0.220 133 D C 0.938 177.237 176.300 -0.002 0.000 1.150 133 D CA -0.114 53.886 54.000 0.001 0.000 0.831 133 D CB -0.340 40.465 40.800 0.009 0.000 0.981 133 D HN -0.046 nan 8.370 nan 0.000 0.500 134 G N 0.371 109.171 108.800 -0.000 0.000 2.535 134 G HA2 0.020 3.978 3.960 -0.002 0.000 0.282 134 G HA3 0.020 3.978 3.960 -0.002 0.000 0.282 134 G C 0.892 175.773 174.900 -0.032 0.000 1.350 134 G CA -0.538 44.563 45.100 0.003 0.000 1.039 134 G HN -0.031 nan 8.290 nan 0.000 0.509 135 N N -0.897 117.788 118.700 -0.025 0.000 2.396 135 N HA -0.066 4.673 4.740 -0.002 0.000 0.180 135 N C 1.935 177.356 175.510 -0.150 0.000 1.028 135 N CA 0.612 53.632 53.050 -0.051 0.000 0.893 135 N CB 0.045 38.529 38.487 -0.005 0.000 0.967 135 N HN 0.346 nan 8.380 nan 0.000 0.440 136 I N 0.537 120.978 120.570 -0.215 0.000 2.405 136 I HA -0.043 4.126 4.170 -0.002 0.000 0.236 136 I C 2.132 177.934 176.117 -0.526 0.000 1.071 136 I CA 0.513 61.558 61.300 -0.424 0.000 1.398 136 I CB -0.390 37.250 38.000 -0.600 0.000 1.162 136 I HN -0.067 nan 8.210 nan 0.000 0.432 137 L N 0.333 121.315 121.223 -0.402 0.000 2.275 137 L HA -0.056 4.283 4.340 -0.002 0.000 0.215 137 L C 2.142 178.810 176.870 -0.337 0.000 1.119 137 L CA 1.145 55.733 54.840 -0.420 0.000 0.790 137 L CB -0.895 41.024 42.059 -0.234 0.000 0.919 137 L HN 0.415 nan 8.230 nan 0.000 0.443 138 G N -2.694 105.980 108.800 -0.211 0.000 2.985 138 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.209 138 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.209 138 G C 0.279 175.172 174.900 -0.012 0.000 1.165 138 G CA -0.284 44.766 45.100 -0.083 0.000 0.776 138 G HN 0.538 nan 8.290 nan 0.000 0.541 139 H N -0.221 118.776 119.070 -0.121 0.000 2.680 139 H HA -0.113 4.442 4.556 -0.002 0.000 0.328 139 H C 0.494 175.789 175.328 -0.055 0.000 1.139 139 H CA 1.248 57.234 56.048 -0.103 0.000 1.124 139 H CB -1.127 28.571 29.762 -0.106 0.000 1.584 139 H HN 0.489 nan 8.280 nan 0.000 0.410 140 K N 0.833 121.242 120.400 0.016 0.000 2.455 140 K HA 0.305 4.623 4.320 -0.002 0.000 0.206 140 K C 0.630 177.251 176.600 0.036 0.000 1.027 140 K CA -0.040 56.264 56.287 0.028 0.000 1.113 140 K CB 1.205 33.713 32.500 0.013 0.000 0.850 140 K HN 0.159 nan 8.250 nan 0.000 0.503 141 L N 1.796 123.042 121.223 0.038 0.000 2.309 141 L HA 0.277 4.616 4.340 -0.002 0.000 0.282 141 L C 0.326 177.260 176.870 0.107 0.000 1.036 141 L CA -0.762 54.112 54.840 0.058 0.000 0.806 141 L CB 1.352 43.415 42.059 0.007 0.000 1.220 141 L HN 0.095 nan 8.230 nan 0.000 0.429 142 E N 0.988 121.257 120.200 0.115 0.000 2.404 142 E HA -0.064 4.285 4.350 -0.002 0.000 0.261 142 E C -1.040 175.682 176.600 0.203 0.000 1.074 142 E CA -0.036 56.450 56.400 0.144 0.000 0.917 142 E CB 0.660 30.428 29.700 0.113 0.000 0.965 142 E HN 0.334 nan 8.360 nan 0.000 0.433 143 Y N 4.495 124.850 120.300 0.092 0.000 2.636 143 Y HA 0.107 4.656 4.550 -0.002 0.000 0.334 143 Y C -0.807 175.162 175.900 0.116 0.000 1.286 143 Y CA -0.315 57.850 58.100 0.108 0.000 1.688 143 Y CB -0.803 37.701 38.460 0.072 0.000 1.662 143 Y HN 0.508 nan 8.280 nan 0.000 0.465 144 N N 1.257 119.930 118.700 -0.046 0.000 3.277 144 N HA 0.379 5.118 4.740 -0.002 0.000 0.278 144 N C -2.393 173.199 175.510 0.137 0.000 1.544 144 N CA -1.037 52.008 53.050 -0.010 0.000 0.869 144 N CB 1.267 39.786 38.487 0.053 0.000 1.584 144 N HN 0.131 nan 8.380 nan 0.000 0.564 145 Y N -0.500 119.789 120.300 -0.019 0.000 2.390 145 Y HA 0.433 4.982 4.550 -0.002 0.000 0.324 145 Y C -1.509 174.411 175.900 0.033 0.000 1.151 145 Y CA -0.730 57.382 58.100 0.019 0.000 1.053 145 Y CB 1.501 39.963 38.460 0.004 0.000 1.277 145 Y HN 0.593 nan 8.280 nan 0.000 0.432 146 N N 2.039 120.618 118.700 -0.201 0.000 2.493 146 N HA 0.269 5.008 4.740 -0.002 0.000 0.275 146 N C -0.515 175.017 175.510 0.037 0.000 1.186 146 N CA -0.242 52.767 53.050 -0.069 0.000 0.978 146 N CB 1.280 39.695 38.487 -0.120 0.000 1.184 146 N HN 0.614 nan 8.380 nan 0.000 0.487 147 S N 0.507 116.259 115.700 0.086 0.000 2.572 147 S HA 0.125 4.594 4.470 -0.002 0.000 0.279 147 S C -0.121 174.565 174.600 0.143 0.000 1.341 147 S CA -0.325 57.955 58.200 0.133 0.000 1.043 147 S CB 0.150 63.392 63.200 0.071 0.000 0.887 147 S HN 0.700 nan 8.310 nan 0.000 0.516 148 H N 0.405 119.465 119.070 -0.017 0.000 2.894 148 H HA 0.498 5.053 4.556 -0.002 0.000 0.367 148 H C -1.655 173.591 175.328 -0.137 0.000 1.144 148 H CA -1.012 54.994 56.048 -0.070 0.000 1.180 148 H CB 0.629 30.350 29.762 -0.069 0.000 1.758 148 H HN 0.739 nan 8.280 nan 0.000 0.541 149 N N 1.231 119.839 118.700 -0.152 0.000 2.430 149 N HA 0.412 5.151 4.740 -0.002 0.000 0.292 149 N C -0.994 174.219 175.510 -0.494 0.000 1.051 149 N CA -0.813 52.017 53.050 -0.367 0.000 0.917 149 N CB 2.599 40.792 38.487 -0.489 0.000 1.164 149 N HN 0.223 nan 8.380 nan 0.000 0.484 150 V N 3.024 122.561 119.914 -0.627 0.000 2.384 150 V HA 0.285 4.404 4.120 -0.002 0.000 0.287 150 V C -1.062 174.744 176.094 -0.480 0.000 1.020 150 V CA -0.577 61.372 62.300 -0.586 0.000 0.850 150 V CB 0.379 31.809 31.823 -0.655 0.000 0.987 150 V HN 0.577 nan 8.190 nan 0.000 0.436 151 Y N 5.146 125.473 120.300 0.045 0.000 2.335 151 Y HA 0.618 5.167 4.550 -0.002 0.000 0.339 151 Y C 0.260 176.158 175.900 -0.004 0.000 0.987 151 Y CA -0.517 57.597 58.100 0.025 0.000 1.140 151 Y CB 1.314 39.790 38.460 0.025 0.000 1.173 151 Y HN 0.437 nan 8.280 nan 0.000 0.486 152 I N 4.967 125.527 120.570 -0.017 0.000 2.441 152 I HA 0.519 4.688 4.170 -0.002 0.000 0.295 152 I C -0.477 175.611 176.117 -0.049 0.000 0.994 152 I CA -0.621 60.625 61.300 -0.090 0.000 1.144 152 I CB 1.502 39.308 38.000 -0.323 0.000 1.314 152 I HN 0.505 nan 8.210 nan 0.000 0.445 153 M N 4.033 123.623 119.600 -0.016 0.000 2.550 153 M HA 0.600 5.079 4.480 -0.002 0.000 0.292 153 M C -0.393 175.888 176.300 -0.033 0.000 1.221 153 M CA -0.701 54.603 55.300 0.007 0.000 0.873 153 M CB 2.294 34.909 32.600 0.025 0.000 1.727 153 M HN 0.613 nan 8.290 nan 0.000 0.459 154 A N 0.876 123.690 122.820 -0.011 0.000 2.425 154 A HA 0.336 4.655 4.320 -0.002 0.000 0.242 154 A C -0.569 176.983 177.584 -0.054 0.000 1.077 154 A CA 0.168 52.177 52.037 -0.047 0.000 0.781 154 A CB 0.080 19.080 19.000 -0.001 0.000 1.020 154 A HN 0.785 nan 8.150 nan 0.000 0.494 155 D N 0.624 120.973 120.400 -0.086 0.000 2.400 155 D HA 0.263 4.902 4.640 -0.002 0.000 0.272 155 D C 0.894 177.167 176.300 -0.045 0.000 1.220 155 D CA -0.543 53.421 54.000 -0.060 0.000 0.897 155 D CB 0.699 41.453 40.800 -0.078 0.000 1.134 155 D HN 0.461 nan 8.370 nan 0.000 0.507 156 K N 1.455 121.844 120.400 -0.019 0.000 2.063 156 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 156 K C 1.461 178.063 176.600 0.002 0.000 1.048 156 K CA 1.363 57.647 56.287 -0.004 0.000 0.928 156 K CB -0.270 32.233 32.500 0.005 0.000 0.713 156 K HN 0.187 nan 8.250 nan 0.000 0.442 157 Q N 0.706 120.507 119.800 0.001 0.000 2.234 157 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 157 Q C 1.028 177.034 176.000 0.010 0.000 0.980 157 Q CA 1.265 57.072 55.803 0.007 0.000 0.869 157 Q CB -0.079 28.663 28.738 0.006 0.000 0.912 157 Q HN 0.471 nan 8.270 nan 0.000 0.436 158 K N -0.014 120.389 120.400 0.004 0.000 2.402 158 K HA 0.068 4.387 4.320 -0.002 0.000 0.204 158 K C 0.039 176.653 176.600 0.022 0.000 1.056 158 K CA -0.335 55.959 56.287 0.013 0.000 1.069 158 K CB 0.420 32.922 32.500 0.003 0.000 0.888 158 K HN 0.053 nan 8.250 nan 0.000 0.546 159 N N 1.103 119.814 118.700 0.017 0.000 2.740 159 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 159 N C -0.243 175.299 175.510 0.054 0.000 1.062 159 N CA 1.067 54.144 53.050 0.046 0.000 0.704 159 N CB -0.916 37.617 38.487 0.076 0.000 0.968 159 N HN 0.498 nan 8.380 nan 0.000 0.547 160 G N -1.030 107.713 108.800 -0.095 0.000 3.003 160 G HA2 0.746 4.705 3.960 -0.002 0.000 0.243 160 G HA3 0.746 4.705 3.960 -0.002 0.000 0.243 160 G C -0.649 173.909 174.900 -0.570 0.000 1.176 160 G CA -0.226 44.626 45.100 -0.413 0.000 0.812 160 G HN 0.634 nan 8.290 nan 0.000 0.584 161 I N -2.772 117.386 120.570 -0.686 0.000 2.994 161 I HA 0.765 4.934 4.170 -0.002 0.000 0.306 161 I C -1.382 174.587 176.117 -0.247 0.000 1.195 161 I CA -1.190 59.828 61.300 -0.470 0.000 1.001 161 I CB 2.633 40.249 38.000 -0.640 0.000 1.244 161 I HN 0.242 nan 8.210 nan 0.000 0.437 162 K N 2.580 122.909 120.400 -0.119 0.000 2.259 162 K HA 0.819 5.138 4.320 -0.002 0.000 0.252 162 K C -1.515 175.106 176.600 0.035 0.000 0.936 162 K CA -0.861 55.419 56.287 -0.011 0.000 0.810 162 K CB 2.915 35.427 32.500 0.021 0.000 1.143 162 K HN 0.470 nan 8.250 nan 0.000 0.427 163 V N 3.040 123.019 119.914 0.107 0.000 2.841 163 V HA 0.431 4.550 4.120 -0.002 0.000 0.310 163 V C -0.947 175.269 176.094 0.205 0.000 1.090 163 V CA -1.031 61.376 62.300 0.179 0.000 0.930 163 V CB 2.036 34.008 31.823 0.250 0.000 1.014 163 V HN 0.988 nan 8.190 nan 0.000 0.425 164 N N 3.107 121.952 118.700 0.242 0.000 2.329 164 N HA 0.769 5.508 4.740 -0.002 0.000 0.282 164 N C -1.325 174.384 175.510 0.332 0.000 1.198 164 N CA -0.438 52.656 53.050 0.073 0.000 0.790 164 N CB 3.421 41.850 38.487 -0.096 0.000 1.579 164 N HN 0.653 nan 8.380 nan 0.000 0.475 165 F N -2.161 117.751 119.950 -0.063 0.000 2.842 165 F HA 0.546 5.072 4.527 -0.002 0.000 0.319 165 F C -1.847 173.919 175.800 -0.057 0.000 1.159 165 F CA -1.097 56.913 58.000 0.017 0.000 0.902 165 F CB 1.028 40.047 39.000 0.032 0.000 1.311 165 F HN 0.322 nan 8.300 nan 0.000 0.453 166 K N 1.898 122.383 120.400 0.142 0.000 2.259 166 K HA 0.715 5.034 4.320 -0.002 0.000 0.252 166 K C -1.489 175.122 176.600 0.018 0.000 0.936 166 K CA -0.908 55.382 56.287 0.005 0.000 0.810 166 K CB 2.353 34.854 32.500 0.001 0.000 1.143 166 K HN 0.450 nan 8.250 nan 0.000 0.427 167 I N 2.735 123.238 120.570 -0.112 0.000 2.433 167 I HA 0.335 4.504 4.170 -0.002 0.000 0.292 167 I C -0.256 175.671 176.117 -0.317 0.000 1.001 167 I CA -0.718 60.420 61.300 -0.270 0.000 1.119 167 I CB 1.658 39.414 38.000 -0.407 0.000 1.289 167 I HN 0.501 nan 8.210 nan 0.000 0.438 168 R N 5.299 125.606 120.500 -0.322 0.000 2.288 168 R HA 0.390 4.729 4.340 -0.002 0.000 0.326 168 R C -0.643 175.495 176.300 -0.270 0.000 0.959 168 R CA -0.744 55.224 56.100 -0.219 0.000 0.834 168 R CB 1.243 31.479 30.300 -0.108 0.000 1.157 168 R HN 0.489 nan 8.270 nan 0.000 0.470 169 H N 1.815 120.864 119.070 -0.035 0.000 2.548 169 H HA 0.162 4.717 4.556 -0.002 0.000 0.331 169 H C -0.025 175.305 175.328 0.003 0.000 1.093 169 H CA -0.306 55.730 56.048 -0.020 0.000 1.367 169 H CB 1.022 30.832 29.762 0.079 0.000 1.455 169 H HN 0.349 nan 8.280 nan 0.000 0.519 170 N N 3.417 122.194 118.700 0.128 0.000 2.430 170 N HA 0.139 4.878 4.740 -0.002 0.000 0.265 170 N C 0.386 175.952 175.510 0.093 0.000 1.100 170 N CA -0.133 52.967 53.050 0.084 0.000 0.961 170 N CB 1.230 39.754 38.487 0.061 0.000 1.075 170 N HN 0.421 nan 8.380 nan 0.000 0.478 171 I N 1.213 121.829 120.570 0.076 0.000 2.581 171 I HA -0.005 4.163 4.170 -0.002 0.000 0.288 171 I C 1.911 178.061 176.117 0.055 0.000 1.047 171 I CA -0.438 60.901 61.300 0.065 0.000 1.374 171 I CB 0.912 38.946 38.000 0.056 0.000 1.423 171 I HN 0.564 nan 8.210 nan 0.000 0.549 172 E N 2.516 122.747 120.200 0.051 0.000 2.401 172 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 172 E C 0.508 177.131 176.600 0.037 0.000 1.023 172 E CA 1.048 57.476 56.400 0.047 0.000 0.859 172 E CB -0.263 29.463 29.700 0.044 0.000 0.780 172 E HN 0.765 nan 8.360 nan 0.000 0.523 173 D N -0.126 120.295 120.400 0.034 0.000 2.340 173 D HA 0.079 4.718 4.640 -0.002 0.000 0.220 173 D C 1.362 177.678 176.300 0.027 0.000 1.039 173 D CA 0.570 54.587 54.000 0.028 0.000 0.866 173 D CB 0.442 41.257 40.800 0.024 0.000 0.913 173 D HN 0.326 nan 8.370 nan 0.000 0.523 174 G N -0.688 108.131 108.800 0.032 0.000 2.213 174 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.236 174 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.236 174 G C 0.508 175.425 174.900 0.028 0.000 0.991 174 G CA 0.337 45.455 45.100 0.029 0.000 0.629 174 G HN 0.605 nan 8.290 nan 0.000 0.517 175 S N -0.857 114.861 115.700 0.031 0.000 2.598 175 S HA 0.753 5.222 4.470 -0.002 0.000 0.267 175 S C 0.498 175.122 174.600 0.039 0.000 1.189 175 S CA 0.516 58.735 58.200 0.031 0.000 1.010 175 S CB 1.071 64.289 63.200 0.030 0.000 1.084 175 S HN 1.681 nan 8.310 nan 0.000 0.541 176 V N 0.946 120.885 119.914 0.041 0.000 2.709 176 V HA 0.719 4.838 4.120 -0.002 0.000 0.308 176 V C -1.139 174.999 176.094 0.073 0.000 1.062 176 V CA -0.923 61.407 62.300 0.050 0.000 0.901 176 V CB 1.376 33.214 31.823 0.024 0.000 1.003 176 V HN 0.756 nan 8.190 nan 0.000 0.425 177 Q N 3.477 123.349 119.800 0.119 0.000 2.400 177 Q HA 0.589 4.928 4.340 -0.002 0.000 0.255 177 Q C -1.026 175.079 176.000 0.175 0.000 1.008 177 Q CA -0.421 55.486 55.803 0.173 0.000 0.841 177 Q CB 1.352 30.233 28.738 0.238 0.000 1.220 177 Q HN 0.993 nan 8.270 nan 0.000 0.474 178 L N 3.192 124.479 121.223 0.106 0.000 2.397 178 L HA 0.694 5.033 4.340 -0.002 0.000 0.271 178 L C -0.953 175.930 176.870 0.021 0.000 1.148 178 L CA 0.376 55.238 54.840 0.036 0.000 0.825 178 L CB 0.991 43.057 42.059 0.012 0.000 1.117 178 L HN 0.726 nan 8.230 nan 0.000 0.456 179 A N 4.501 127.261 122.820 -0.100 0.000 2.466 179 A HA 0.425 4.744 4.320 -0.002 0.000 0.291 179 A C -1.002 176.478 177.584 -0.173 0.000 1.234 179 A CA -0.730 51.102 52.037 -0.343 0.000 0.752 179 A CB 0.084 18.800 19.000 -0.472 0.000 1.153 179 A HN 0.714 nan 8.150 nan 0.000 0.458 180 D N 1.947 122.263 120.400 -0.141 0.000 2.312 180 D HA 0.292 4.931 4.640 -0.002 0.000 0.252 180 D C -0.651 175.548 176.300 -0.168 0.000 1.150 180 D CA 0.698 54.655 54.000 -0.073 0.000 0.870 180 D CB 0.759 41.616 40.800 0.095 0.000 1.153 180 D HN 0.565 nan 8.370 nan 0.000 0.457 181 H N 1.490 120.204 119.070 -0.593 0.000 2.459 181 H HA 0.315 4.870 4.556 -0.002 0.000 0.332 181 H C -0.796 174.084 175.328 -0.746 0.000 1.094 181 H CA -0.263 55.374 56.048 -0.685 0.000 1.224 181 H CB 0.641 29.570 29.762 -1.388 0.000 1.449 181 H HN 0.294 nan 8.280 nan 0.000 0.484 182 Y N 1.393 121.656 120.300 -0.061 0.000 2.376 182 Y HA 0.365 4.914 4.550 -0.002 0.000 0.340 182 Y C 0.003 175.931 175.900 0.048 0.000 0.965 182 Y CA -0.644 57.472 58.100 0.028 0.000 1.078 182 Y CB 1.877 40.388 38.460 0.085 0.000 1.193 182 Y HN 0.541 nan 8.280 nan 0.000 0.452 183 Q N 3.455 123.372 119.800 0.194 0.000 2.379 183 Q HA 0.536 4.875 4.340 -0.002 0.000 0.278 183 Q C -1.930 174.160 176.000 0.149 0.000 1.068 183 Q CA -0.953 54.962 55.803 0.187 0.000 0.816 183 Q CB 2.585 31.477 28.738 0.257 0.000 1.387 183 Q HN 0.800 nan 8.270 nan 0.000 0.413 184 Q N 1.771 121.645 119.800 0.124 0.000 2.359 184 Q HA 0.633 4.972 4.340 -0.002 0.000 0.274 184 Q C -1.546 174.492 176.000 0.062 0.000 1.074 184 Q CA -1.028 54.812 55.803 0.062 0.000 0.810 184 Q CB 1.949 30.722 28.738 0.058 0.000 1.342 184 Q HN 0.506 nan 8.270 nan 0.000 0.427 185 N N 0.913 119.587 118.700 -0.044 0.000 2.249 185 N HA 0.599 5.338 4.740 -0.002 0.000 0.296 185 N C -1.617 173.867 175.510 -0.043 0.000 1.051 185 N CA -0.431 52.617 53.050 -0.003 0.000 0.815 185 N CB 2.414 40.816 38.487 -0.140 0.000 1.487 185 N HN 0.756 nan 8.380 nan 0.000 0.475 186 T N -1.672 112.990 114.554 0.179 0.000 2.912 186 T HA 0.617 4.966 4.350 -0.002 0.000 0.299 186 T C -3.077 171.838 174.700 0.358 0.000 1.052 186 T CA -2.138 60.087 62.100 0.209 0.000 0.996 186 T CB 2.253 71.197 68.868 0.126 0.000 1.070 186 T HN 0.135 nan 8.240 nan 0.000 0.465 187 P HA 0.297 nan 4.420 nan 0.000 0.271 187 P C 0.562 177.972 177.300 0.183 0.000 1.216 187 P CA -0.459 62.807 63.100 0.277 0.000 0.776 187 P CB 1.064 32.880 31.700 0.194 0.000 0.881 188 I N 0.881 121.544 120.570 0.154 0.000 2.400 188 I HA 0.003 4.172 4.170 -0.002 0.000 0.248 188 I C 1.705 177.869 176.117 0.077 0.000 1.109 188 I CA 0.930 62.294 61.300 0.105 0.000 1.425 188 I CB -0.542 37.509 38.000 0.084 0.000 1.094 188 I HN 0.437 nan 8.210 nan 0.000 0.425 189 G N 0.644 109.486 108.800 0.069 0.000 2.588 189 G HA2 0.083 4.042 3.960 -0.002 0.000 0.281 189 G HA3 0.083 4.042 3.960 -0.002 0.000 0.281 189 G C -0.009 174.921 174.900 0.050 0.000 1.236 189 G CA 0.020 45.150 45.100 0.049 0.000 0.969 189 G HN 0.364 nan 8.290 nan 0.000 0.504 190 D N -1.182 119.240 120.400 0.037 0.000 2.462 190 D HA 0.185 4.824 4.640 -0.002 0.000 0.221 190 D C 1.109 177.425 176.300 0.027 0.000 1.173 190 D CA -0.087 53.934 54.000 0.036 0.000 0.831 190 D CB -0.149 40.670 40.800 0.031 0.000 1.001 190 D HN 0.487 nan 8.370 nan 0.000 0.499 191 G N 1.438 110.250 108.800 0.021 0.000 2.651 191 G HA2 0.395 4.354 3.960 -0.002 0.000 0.260 191 G HA3 0.395 4.354 3.960 -0.002 0.000 0.260 191 G C -2.056 172.849 174.900 0.009 0.000 1.216 191 G CA -0.860 44.245 45.100 0.009 0.000 0.913 191 G HN 0.118 nan 8.290 nan 0.000 0.535 192 P HA 0.370 nan 4.420 nan 0.000 0.277 192 P C -0.313 176.978 177.300 -0.016 0.000 1.240 192 P CA -0.234 62.867 63.100 0.001 0.000 0.798 192 P CB 1.516 33.212 31.700 -0.006 0.000 0.979 193 V N -0.400 119.515 119.914 0.001 0.000 3.074 193 V HA 0.523 4.642 4.120 -0.002 0.000 0.314 193 V C -0.260 175.839 176.094 0.009 0.000 1.117 193 V CA -1.321 60.962 62.300 -0.028 0.000 1.014 193 V CB 1.668 33.502 31.823 0.018 0.000 1.057 193 V HN 0.289 nan 8.190 nan 0.000 0.438 194 L N 2.795 124.006 121.223 -0.020 0.000 2.278 194 L HA 0.453 4.792 4.340 -0.002 0.000 0.287 194 L C -0.495 176.432 176.870 0.095 0.000 1.072 194 L CA -0.209 54.625 54.840 -0.010 0.000 0.819 194 L CB 0.829 42.829 42.059 -0.098 0.000 1.176 194 L HN 0.501 nan 8.230 nan 0.000 0.435 195 L N 6.586 127.851 121.223 0.070 0.000 2.257 195 L HA 0.446 4.785 4.340 -0.002 0.000 0.290 195 L C -1.871 175.059 176.870 0.099 0.000 1.044 195 L CA -1.690 53.194 54.840 0.073 0.000 0.810 195 L CB 1.010 43.097 42.059 0.046 0.000 1.193 195 L HN 0.415 nan 8.230 nan 0.000 0.425 196 P HA 0.251 nan 4.420 nan 0.000 0.282 196 P C -1.050 176.403 177.300 0.255 0.000 1.259 196 P CA -0.635 62.649 63.100 0.306 0.000 0.826 196 P CB 1.469 33.395 31.700 0.377 0.000 1.064 197 D N 0.681 121.238 120.400 0.262 0.000 2.360 197 D HA 0.120 4.759 4.640 -0.002 0.000 0.242 197 D C 0.309 176.678 176.300 0.115 0.000 1.184 197 D CA 0.175 54.220 54.000 0.076 0.000 0.930 197 D CB 0.129 40.884 40.800 -0.076 0.000 1.161 197 D HN 0.253 nan 8.370 nan 0.000 0.447 198 N N 1.651 120.409 118.700 0.097 0.000 2.412 198 N HA 0.071 4.810 4.740 -0.002 0.000 0.254 198 N C 0.141 175.768 175.510 0.195 0.000 1.232 198 N CA 0.485 53.612 53.050 0.129 0.000 0.880 198 N CB 0.232 38.779 38.487 0.100 0.000 1.076 198 N HN 0.479 nan 8.380 nan 0.000 0.458 199 H N -0.865 118.249 119.070 0.072 0.000 2.883 199 H HA 0.378 4.933 4.556 -0.002 0.000 0.277 199 H C -1.350 174.062 175.328 0.139 0.000 1.451 199 H CA -0.861 55.221 56.048 0.056 0.000 1.157 199 H CB 0.670 30.374 29.762 -0.097 0.000 1.851 199 H HN 0.539 nan 8.280 nan 0.000 0.566 200 Y N -0.377 119.859 120.300 -0.106 0.000 2.615 200 Y HA 0.712 5.261 4.550 -0.002 0.000 0.341 200 Y C -1.719 174.022 175.900 -0.264 0.000 1.089 200 Y CA -1.443 56.453 58.100 -0.341 0.000 1.049 200 Y CB 1.613 39.736 38.460 -0.561 0.000 1.296 200 Y HN 0.509 nan 8.280 nan 0.000 0.470 201 L N 2.650 123.738 121.223 -0.225 0.000 2.322 201 L HA 0.552 4.891 4.340 -0.002 0.000 0.281 201 L C -0.174 176.575 176.870 -0.201 0.000 1.014 201 L CA -0.956 53.718 54.840 -0.276 0.000 0.815 201 L CB 1.983 43.875 42.059 -0.278 0.000 1.247 201 L HN 0.805 nan 8.230 nan 0.000 0.421 202 S N 1.760 117.360 115.700 -0.168 0.000 2.429 202 S HA 0.583 5.052 4.470 -0.002 0.000 0.302 202 S C -0.372 174.120 174.600 -0.179 0.000 1.115 202 S CA -0.314 57.827 58.200 -0.098 0.000 1.095 202 S CB 0.792 64.011 63.200 0.031 0.000 0.987 202 S HN 0.604 nan 8.310 nan 0.000 0.474 203 T N 4.993 119.373 114.554 -0.290 0.000 2.863 203 T HA 0.535 4.884 4.350 -0.002 0.000 0.285 203 T C -0.907 173.760 174.700 -0.056 0.000 1.009 203 T CA -0.767 61.186 62.100 -0.245 0.000 0.989 203 T CB 1.543 70.087 68.868 -0.540 0.000 1.004 203 T HN 0.783 nan 8.240 nan 0.000 0.455 204 Q N 0.645 120.489 119.800 0.073 0.000 2.375 204 Q HA 0.835 5.174 4.340 -0.002 0.000 0.271 204 Q C -1.416 174.694 176.000 0.182 0.000 1.074 204 Q CA -0.910 54.986 55.803 0.156 0.000 0.808 204 Q CB 1.910 30.744 28.738 0.160 0.000 1.327 204 Q HN 0.467 nan 8.270 nan 0.000 0.441 205 S N 0.629 116.450 115.700 0.203 0.000 2.549 205 S HA 0.884 5.353 4.470 -0.002 0.000 0.280 205 S C -1.459 173.210 174.600 0.114 0.000 1.109 205 S CA -0.717 57.559 58.200 0.126 0.000 0.905 205 S CB 1.925 65.167 63.200 0.069 0.000 1.081 205 S HN 0.829 nan 8.310 nan 0.000 0.477 206 A N 2.691 125.540 122.820 0.048 0.000 2.343 206 A HA 0.784 5.103 4.320 -0.002 0.000 0.308 206 A C -1.025 176.541 177.584 -0.030 0.000 1.092 206 A CA -0.644 51.416 52.037 0.037 0.000 0.751 206 A CB 0.594 19.636 19.000 0.070 0.000 1.203 206 A HN 0.754 nan 8.150 nan 0.000 0.452 207 L N 2.354 123.523 121.223 -0.090 0.000 2.322 207 L HA 0.756 5.095 4.340 -0.002 0.000 0.279 207 L C 0.560 177.414 176.870 -0.027 0.000 1.036 207 L CA -0.395 54.327 54.840 -0.196 0.000 0.807 207 L CB 1.766 43.436 42.059 -0.649 0.000 1.226 207 L HN 0.921 nan 8.230 nan 0.000 0.433 208 S N 1.468 117.242 115.700 0.124 0.000 2.776 208 S HA 0.700 5.169 4.470 -0.002 0.000 0.292 208 S C -1.278 173.444 174.600 0.202 0.000 1.187 208 S CA -1.113 57.219 58.200 0.219 0.000 0.834 208 S CB 2.597 65.859 63.200 0.104 0.000 1.199 208 S HN 0.389 nan 8.310 nan 0.000 0.514 209 K N 0.922 121.391 120.400 0.114 0.000 2.375 209 K HA 0.479 4.798 4.320 -0.002 0.000 0.249 209 K C -1.754 174.964 176.600 0.196 0.000 0.942 209 K CA -0.506 55.836 56.287 0.092 0.000 0.806 209 K CB 1.842 34.313 32.500 -0.048 0.000 1.227 209 K HN 0.807 nan 8.250 nan 0.000 0.430 210 D N 3.653 124.278 120.400 0.374 0.000 2.339 210 D HA 0.122 4.761 4.640 -0.002 0.000 0.241 210 D C -1.337 174.991 176.300 0.048 0.000 1.183 210 D CA -2.065 51.981 54.000 0.077 0.000 0.859 210 D CB 1.197 41.927 40.800 -0.117 0.000 1.067 210 D HN 0.105 nan 8.370 nan 0.000 0.484 211 P HA -0.121 nan 4.420 nan 0.000 0.221 211 P C 0.126 177.419 177.300 -0.011 0.000 1.145 211 P CA 0.933 64.043 63.100 0.016 0.000 0.795 211 P CB 0.284 31.991 31.700 0.010 0.000 0.775 212 N N -0.709 117.967 118.700 -0.040 0.000 2.336 212 N HA 0.015 4.754 4.740 -0.002 0.000 0.189 212 N C 0.280 175.737 175.510 -0.089 0.000 1.113 212 N CA -0.109 52.910 53.050 -0.053 0.000 0.858 212 N CB -0.014 38.443 38.487 -0.051 0.000 0.970 212 N HN 0.107 nan 8.380 nan 0.000 0.471 213 E N 1.205 121.315 120.200 -0.150 0.000 2.115 213 E HA 0.149 4.498 4.350 -0.002 0.000 0.282 213 E C 0.267 176.793 176.600 -0.123 0.000 0.987 213 E CA -0.244 56.004 56.400 -0.254 0.000 0.797 213 E CB 0.579 29.854 29.700 -0.709 0.000 1.086 213 E HN -0.150 nan 8.360 nan 0.000 0.397 214 K N 3.308 123.672 120.400 -0.060 0.000 2.356 214 K HA 0.173 4.492 4.320 -0.002 0.000 0.195 214 K C 0.216 176.845 176.600 0.049 0.000 1.037 214 K CA 0.175 56.466 56.287 0.007 0.000 1.014 214 K CB 0.186 32.685 32.500 -0.001 0.000 0.815 214 K HN 0.424 nan 8.250 nan 0.000 0.507 215 R N 1.517 122.042 120.500 0.041 0.000 2.679 215 R HA 0.048 4.386 4.340 -0.002 0.000 0.269 215 R C 0.070 176.515 176.300 0.242 0.000 1.076 215 R CA -0.402 55.762 56.100 0.107 0.000 1.160 215 R CB 0.256 30.609 30.300 0.089 0.000 1.054 215 R HN -0.068 nan 8.270 nan 0.000 0.507 216 D N 1.735 122.287 120.400 0.254 0.000 2.383 216 D HA 0.026 4.665 4.640 -0.002 0.000 0.252 216 D C -0.481 176.145 176.300 0.543 0.000 1.166 216 D CA 0.577 54.794 54.000 0.361 0.000 0.879 216 D CB 0.390 41.361 40.800 0.285 0.000 1.164 216 D HN 0.551 nan 8.370 nan 0.000 0.462 217 H N 1.355 120.535 119.070 0.183 0.000 2.948 217 H HA 0.498 5.053 4.556 -0.001 0.000 0.315 217 H C -1.666 173.102 175.328 -0.932 0.000 1.360 217 H CA -1.106 54.774 56.048 -0.281 0.000 1.125 217 H CB 0.905 30.588 29.762 -0.131 0.000 1.844 217 H HN 0.424 nan 8.280 nan 0.000 0.529 218 M N 2.271 121.295 119.600 -0.960 0.000 2.277 218 M HA 0.443 4.922 4.480 -0.002 0.000 0.282 218 M C -2.102 174.118 176.300 -0.133 0.000 1.074 218 M CA -0.702 54.190 55.300 -0.679 0.000 0.954 218 M CB 1.970 34.026 32.600 -0.907 0.000 1.672 218 M HN 0.378 nan 8.290 nan 0.000 0.471 219 V N 5.047 124.954 119.914 -0.010 0.000 2.472 219 V HA 0.630 4.749 4.120 -0.002 0.000 0.290 219 V C -0.851 175.252 176.094 0.014 0.000 1.037 219 V CA -0.692 61.619 62.300 0.019 0.000 0.908 219 V CB 1.601 33.449 31.823 0.040 0.000 0.985 219 V HN 0.784 nan 8.190 nan 0.000 0.454 220 L N 5.623 126.849 121.223 0.005 0.000 2.408 220 L HA 0.776 5.115 4.340 -0.002 0.000 0.268 220 L C -1.259 175.574 176.870 -0.061 0.000 0.986 220 L CA -0.478 54.359 54.840 -0.006 0.000 0.820 220 L CB 1.827 43.945 42.059 0.099 0.000 1.303 220 L HN 0.616 nan 8.230 nan 0.000 0.411 221 L N 3.967 125.141 121.223 -0.082 0.000 2.376 221 L HA 0.665 5.004 4.340 -0.002 0.000 0.275 221 L C -1.273 175.476 176.870 -0.201 0.000 0.987 221 L CA 0.159 54.906 54.840 -0.157 0.000 0.828 221 L CB 1.768 43.782 42.059 -0.076 0.000 1.249 221 L HN 0.739 nan 8.230 nan 0.000 0.409 222 E N 4.516 124.493 120.200 -0.372 0.000 2.292 222 E HA 0.470 4.819 4.350 -0.002 0.000 0.272 222 E C -1.746 174.521 176.600 -0.555 0.000 0.881 222 E CA -0.462 55.760 56.400 -0.296 0.000 0.754 222 E CB 2.145 31.755 29.700 -0.150 0.000 1.201 222 E HN 0.411 nan 8.360 nan 0.000 0.425 223 F N 1.362 121.316 119.950 0.007 0.000 2.482 223 F HA 0.471 4.997 4.527 -0.002 0.000 0.331 223 F C -0.312 175.471 175.800 -0.027 0.000 1.115 223 F CA -0.834 57.170 58.000 0.007 0.000 0.955 223 F CB 1.641 40.649 39.000 0.014 0.000 1.136 223 F HN 0.089 nan 8.300 nan 0.000 0.452 224 V N 2.174 122.147 119.914 0.099 0.000 2.577 224 V HA 0.636 4.755 4.120 -0.002 0.000 0.303 224 V C -0.640 175.430 176.094 -0.039 0.000 1.042 224 V CA -0.633 61.657 62.300 -0.017 0.000 0.872 224 V CB 2.162 33.941 31.823 -0.073 0.000 0.998 224 V HN 0.805 nan 8.190 nan 0.000 0.423 225 T N 3.262 117.751 114.554 -0.108 0.000 2.881 225 T HA 0.726 5.075 4.350 -0.002 0.000 0.290 225 T C -0.022 174.490 174.700 -0.313 0.000 1.000 225 T CA -0.333 61.667 62.100 -0.166 0.000 0.978 225 T CB 1.868 70.674 68.868 -0.103 0.000 0.997 225 T HN 0.975 nan 8.240 nan 0.000 0.443 226 A N 2.101 124.633 122.820 -0.480 0.000 2.371 226 A HA 0.906 5.225 4.320 -0.002 0.000 0.257 226 A C 0.283 177.552 177.584 -0.525 0.000 1.089 226 A CA -0.220 51.431 52.037 -0.644 0.000 0.794 226 A CB 0.137 18.343 19.000 -1.323 0.000 1.029 226 A HN 1.299 nan 8.150 nan 0.000 0.488 227 A N -0.285 122.153 122.820 -0.636 0.000 2.557 227 A HA 0.790 5.109 4.320 -0.002 0.000 0.292 227 A C 0.567 177.771 177.584 -0.634 0.000 1.139 227 A CA -0.002 51.663 52.037 -0.619 0.000 0.665 227 A CB 0.088 18.643 19.000 -0.741 0.000 1.285 227 A HN 2.623 nan 8.150 nan 0.000 0.433 228 G N -1.403 107.221 108.800 -0.293 0.000 2.195 228 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.224 228 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.224 228 G C -0.079 174.856 174.900 0.057 0.000 0.990 228 G CA 0.243 45.358 45.100 0.025 0.000 0.639 228 G HN 1.066 nan 8.290 nan 0.000 0.514 229 I N 1.857 122.435 120.570 0.013 0.000 2.465 229 I HA 0.504 4.673 4.170 -0.002 0.000 0.291 229 I C 1.115 177.348 176.117 0.193 0.000 1.014 229 I CA -0.137 61.195 61.300 0.054 0.000 1.093 229 I CB 1.904 39.868 38.000 -0.059 0.000 1.267 229 I HN 0.725 nan 8.210 nan 0.000 0.431 230 T N 0.000 114.629 114.554 0.126 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.134 62.100 0.056 0.000 1.349 230 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658