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 1byh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDEIDIEF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.051 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 1 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 2 T N -0.712 113.799 114.554 -0.073 0.000 3.092 2 T HA 0.424 4.769 4.350 -0.008 0.000 0.374 2 T C 0.968 175.613 174.700 -0.092 0.000 1.190 2 T CA 0.144 62.176 62.100 -0.113 0.000 1.021 2 T CB -0.657 68.107 68.868 -0.173 0.000 1.556 2 T HN 0.591 nan 8.240 nan 0.000 0.540 3 G N -0.057 108.606 108.800 -0.229 0.000 2.138 3 G HA2 0.408 4.363 3.960 -0.008 0.000 0.244 3 G HA3 0.408 4.363 3.960 -0.008 0.000 0.244 3 G C 0.510 175.533 174.900 0.206 0.000 1.166 3 G CA -0.214 44.761 45.100 -0.209 0.000 0.902 3 G HN 0.951 nan 8.290 nan 0.000 0.460 4 G N 1.158 110.129 108.800 0.284 0.000 2.557 4 G HA2 0.485 4.441 3.960 -0.008 0.000 0.292 4 G HA3 0.485 4.441 3.960 -0.008 0.000 0.292 4 G C 0.432 175.644 174.900 0.519 0.000 1.237 4 G CA -0.268 45.041 45.100 0.348 0.000 0.978 4 G HN 0.856 nan 8.290 nan 0.000 0.498 5 S N -0.697 115.170 115.700 0.278 0.000 2.568 5 S HA 0.467 4.933 4.470 -0.008 0.000 0.282 5 S C -0.413 174.329 174.600 0.237 0.000 1.338 5 S CA 0.002 58.294 58.200 0.153 0.000 1.045 5 S CB 0.442 63.584 63.200 -0.097 0.000 0.873 5 S HN 0.647 nan 8.310 nan 0.000 0.516 6 F N -0.569 119.461 119.950 0.134 0.000 2.790 6 F HA 0.897 5.420 4.527 -0.007 0.000 0.337 6 F C -1.346 174.553 175.800 0.166 0.000 1.163 6 F CA -1.968 56.092 58.000 0.099 0.000 0.997 6 F CB 1.168 40.190 39.000 0.037 0.000 1.437 6 F HN 0.423 nan 8.300 nan 0.000 0.512 7 F N 1.395 121.401 119.950 0.093 0.000 2.630 7 F HA 0.564 5.087 4.527 -0.008 0.000 0.325 7 F C -1.509 174.428 175.800 0.228 0.000 1.184 7 F CA -0.652 57.350 58.000 0.004 0.000 1.011 7 F CB 1.617 40.552 39.000 -0.107 0.000 1.268 7 F HN 0.569 nan 8.300 nan 0.000 0.480 8 E N 8.008 127.862 120.200 -0.577 0.000 2.092 8 E HA 0.471 4.816 4.350 -0.008 0.000 0.271 8 E C -2.260 173.739 176.600 -1.002 0.000 0.919 8 E CA -2.823 53.230 56.400 -0.578 0.000 0.760 8 E CB 1.751 31.323 29.700 -0.214 0.000 1.106 8 E HN 0.327 nan 8.360 nan 0.000 0.408 9 P HA 0.159 nan 4.420 nan 0.000 0.245 9 P C -0.420 176.843 177.300 -0.062 0.000 1.199 9 P CA -0.087 62.814 63.100 -0.332 0.000 0.807 9 P CB 0.350 31.954 31.700 -0.159 0.000 1.002 10 F N 0.356 120.246 119.950 -0.100 0.000 3.023 10 F HA -0.185 4.337 4.527 -0.009 0.000 0.297 10 F C 0.546 176.305 175.800 -0.067 0.000 0.858 10 F CA 0.864 58.788 58.000 -0.128 0.000 1.222 10 F CB -2.842 36.092 39.000 -0.110 0.000 1.263 10 F HN 0.135 nan 8.300 nan 0.000 0.565 11 N N -1.798 116.950 118.700 0.079 0.000 2.193 11 N HA 0.306 5.041 4.740 -0.008 0.000 0.210 11 N C -0.139 175.422 175.510 0.085 0.000 1.215 11 N CA 0.532 53.640 53.050 0.096 0.000 0.901 11 N CB 0.844 39.375 38.487 0.073 0.000 1.060 11 N HN 0.079 nan 8.380 nan 0.000 0.508 12 S N 0.043 115.765 115.700 0.037 0.000 2.619 12 S HA 0.272 4.738 4.470 -0.008 0.000 0.280 12 S C -1.806 172.805 174.600 0.018 0.000 1.150 12 S CA -0.820 57.414 58.200 0.056 0.000 0.978 12 S CB 1.455 64.666 63.200 0.018 0.000 1.041 12 S HN 0.275 nan 8.310 nan 0.000 0.485 13 Y N 3.136 123.474 120.300 0.062 0.000 2.304 13 Y HA 0.683 5.227 4.550 -0.010 0.000 0.328 13 Y C -0.230 175.729 175.900 0.099 0.000 1.123 13 Y CA 0.048 58.200 58.100 0.086 0.000 1.218 13 Y CB 0.718 39.352 38.460 0.289 0.000 1.207 13 Y HN 0.723 nan 8.280 nan 0.000 0.495 14 N N 1.806 119.836 118.700 -1.116 0.000 2.591 14 N HA 0.314 5.049 4.740 -0.008 0.000 0.263 14 N C -1.558 173.436 175.510 -0.860 0.000 1.308 14 N CA -0.589 51.950 53.050 -0.852 0.000 0.837 14 N CB 2.183 40.483 38.487 -0.312 0.000 1.548 14 N HN 0.605 nan 8.380 nan 0.000 0.493 15 S N -0.237 115.228 115.700 -0.391 0.000 2.573 15 S HA 0.415 4.880 4.470 -0.008 0.000 0.277 15 S C 0.656 175.181 174.600 -0.125 0.000 1.346 15 S CA 0.785 58.910 58.200 -0.125 0.000 1.034 15 S CB 0.233 63.437 63.200 0.007 0.000 0.879 15 S HN 0.897 nan 8.310 nan 0.000 0.528 16 G N 1.586 110.345 108.800 -0.067 0.000 2.351 16 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.297 16 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.297 16 G C 0.459 175.244 174.900 -0.193 0.000 1.054 16 G CA 0.594 45.633 45.100 -0.101 0.000 1.123 16 G HN 0.926 nan 8.290 nan 0.000 0.512 17 T N -4.233 110.190 114.554 -0.218 0.000 3.388 17 T HA 0.458 4.803 4.350 -0.008 0.000 0.254 17 T C 0.419 174.649 174.700 -0.783 0.000 1.002 17 T CA 0.722 62.549 62.100 -0.456 0.000 1.164 17 T CB 0.897 69.601 68.868 -0.274 0.000 1.184 17 T HN 0.786 nan 8.240 nan 0.000 0.399 18 W N 1.938 123.105 121.300 -0.223 0.000 3.372 18 W HA 0.610 5.267 4.660 -0.005 0.000 0.315 18 W C -1.768 174.569 176.519 -0.304 0.000 1.223 18 W CA -0.734 56.340 57.345 -0.452 0.000 1.202 18 W CB 1.618 30.528 29.460 -0.918 0.000 1.367 18 W HN 0.381 nan 8.180 nan 0.000 0.531 19 E N 0.778 120.936 120.200 -0.070 0.000 2.340 19 E HA 0.672 5.017 4.350 -0.008 0.000 0.273 19 E C -1.350 175.323 176.600 0.122 0.000 0.891 19 E CA -1.430 55.013 56.400 0.073 0.000 0.757 19 E CB 2.230 31.969 29.700 0.064 0.000 1.231 19 E HN 0.209 nan 8.360 nan 0.000 0.439 20 K N 0.935 121.479 120.400 0.241 0.000 2.123 20 K HA 0.729 5.044 4.320 -0.008 0.000 0.259 20 K C -0.681 176.000 176.600 0.135 0.000 0.960 20 K CA -1.161 55.279 56.287 0.256 0.000 0.872 20 K CB 1.816 34.480 32.500 0.273 0.000 1.079 20 K HN 0.597 nan 8.250 nan 0.000 0.440 21 A N 1.837 124.674 122.820 0.028 0.000 2.328 21 A HA 0.269 4.584 4.320 -0.008 0.000 0.284 21 A C -0.848 176.859 177.584 0.205 0.000 1.160 21 A CA -0.125 51.972 52.037 0.100 0.000 0.818 21 A CB 0.251 19.058 19.000 -0.323 0.000 1.087 21 A HN 0.790 nan 8.150 nan 0.000 0.504 22 D N 0.569 121.161 120.400 0.320 0.000 2.964 22 D HA 0.494 5.129 4.640 -0.008 0.000 0.234 22 D C 0.630 177.097 176.300 0.278 0.000 1.223 22 D CA 0.751 54.899 54.000 0.246 0.000 0.889 22 D CB 1.197 42.101 40.800 0.174 0.000 1.609 22 D HN 1.241 nan 8.370 nan 0.000 0.523 23 G N 2.012 110.915 108.800 0.171 0.000 2.162 23 G HA2 -0.244 3.712 3.960 -0.008 0.000 0.260 23 G HA3 -0.244 3.712 3.960 -0.008 0.000 0.260 23 G C -0.205 174.806 174.900 0.186 0.000 0.976 23 G CA 1.075 46.262 45.100 0.145 0.000 0.655 23 G HN 0.839 nan 8.290 nan 0.000 0.533 24 Y N -0.762 119.572 120.300 0.056 0.000 2.545 24 Y HA 0.830 5.379 4.550 -0.002 0.000 0.348 24 Y C -0.270 175.574 175.900 -0.093 0.000 1.002 24 Y CA -1.369 56.729 58.100 -0.003 0.000 1.039 24 Y CB 1.280 39.751 38.460 0.017 0.000 1.271 24 Y HN 0.387 nan 8.280 nan 0.000 0.467 25 S N 1.356 116.906 115.700 -0.251 0.000 2.462 25 S HA 0.322 4.787 4.470 -0.008 0.000 0.294 25 S C 0.198 174.574 174.600 -0.372 0.000 1.144 25 S CA -0.701 57.236 58.200 -0.440 0.000 1.088 25 S CB 0.344 63.387 63.200 -0.261 0.000 1.009 25 S HN 0.922 nan 8.310 nan 0.000 0.484 26 N N 2.912 121.250 118.700 -0.604 0.000 2.453 26 N HA 0.120 4.856 4.740 -0.008 0.000 0.183 26 N C 1.059 176.349 175.510 -0.367 0.000 1.041 26 N CA 0.375 53.110 53.050 -0.526 0.000 0.900 26 N CB -0.125 37.676 38.487 -1.143 0.000 0.961 26 N HN 0.904 nan 8.380 nan 0.000 0.443 27 G N -0.351 108.281 108.800 -0.279 0.000 2.598 27 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.244 27 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.244 27 G C 0.619 175.497 174.900 -0.036 0.000 1.302 27 G CA -0.419 44.607 45.100 -0.124 0.000 0.903 27 G HN 0.629 nan 8.290 nan 0.000 0.575 28 G N -2.009 106.785 108.800 -0.011 0.000 3.024 28 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.339 28 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.339 28 G C 1.850 176.786 174.900 0.061 0.000 1.200 28 G CA 3.182 48.300 45.100 0.030 0.000 0.968 28 G HN 2.575 nan 8.290 nan 0.000 0.593 29 V N -2.630 117.347 119.914 0.105 0.000 3.483 29 V HA 0.696 4.811 4.120 -0.008 0.000 0.301 29 V C 0.369 176.498 176.094 0.059 0.000 1.389 29 V CA 0.096 62.452 62.300 0.093 0.000 1.101 29 V CB -0.087 31.795 31.823 0.097 0.000 0.971 29 V HN 0.456 nan 8.190 nan 0.000 0.434 30 F N 1.940 121.758 119.950 -0.220 0.000 2.361 30 F HA 0.561 5.085 4.527 -0.005 0.000 0.364 30 F C 0.852 176.544 175.800 -0.181 0.000 1.117 30 F CA -1.061 56.772 58.000 -0.278 0.000 1.071 30 F CB 1.074 39.697 39.000 -0.628 0.000 1.188 30 F HN -0.048 nan 8.300 nan 0.000 0.464 31 N N 2.999 121.755 118.700 0.094 0.000 2.455 31 N HA 0.217 4.952 4.740 -0.008 0.000 0.258 31 N C -1.342 174.174 175.510 0.010 0.000 1.158 31 N CA -0.037 53.036 53.050 0.038 0.000 0.893 31 N CB -0.020 38.501 38.487 0.057 0.000 1.173 31 N HN 0.554 nan 8.380 nan 0.000 0.503 32 c N -2.602 115.943 118.600 -0.091 0.000 3.239 32 c HA 0.652 5.217 4.570 -0.008 0.000 0.317 32 c C -0.054 173.855 174.090 -0.302 0.000 1.310 32 c CA -1.082 55.177 56.329 -0.118 0.000 1.371 32 c CB 0.876 43.336 42.510 -0.082 0.000 1.714 32 c HN 0.220 nan 8.230 nan 0.000 0.473 33 T N 1.029 115.455 114.554 -0.214 0.000 2.845 33 T HA 0.365 4.710 4.350 -0.008 0.000 0.288 33 T C -0.394 174.183 174.700 -0.205 0.000 0.980 33 T CA 0.150 62.092 62.100 -0.262 0.000 1.071 33 T CB 0.383 69.186 68.868 -0.108 0.000 0.941 33 T HN 0.712 nan 8.240 nan 0.000 0.487 34 W N 2.762 123.945 121.300 -0.195 0.000 2.303 34 W HA 0.339 4.993 4.660 -0.010 0.000 0.318 34 W C 0.761 177.235 176.519 -0.074 0.000 1.362 34 W CA -1.055 56.198 57.345 -0.153 0.000 1.234 34 W CB 0.543 29.832 29.460 -0.284 0.000 1.248 34 W HN 0.118 nan 8.180 nan 0.000 0.546 35 R N 2.736 123.394 120.500 0.262 0.000 2.439 35 R HA 0.319 4.655 4.340 -0.008 0.000 0.310 35 R C 0.777 177.160 176.300 0.139 0.000 0.955 35 R CA -0.484 55.710 56.100 0.156 0.000 0.853 35 R CB 1.278 31.646 30.300 0.113 0.000 1.171 35 R HN 0.689 nan 8.270 nan 0.000 0.449 36 A N 3.232 126.119 122.820 0.112 0.000 1.948 36 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 36 A C 1.485 179.084 177.584 0.026 0.000 1.177 36 A CA 1.721 53.804 52.037 0.076 0.000 0.636 36 A CB -0.386 18.653 19.000 0.065 0.000 0.815 36 A HN 0.824 nan 8.150 nan 0.000 0.449 37 N N -0.489 118.227 118.700 0.027 0.000 2.571 37 N HA -0.070 4.665 4.740 -0.008 0.000 0.189 37 N C 0.288 175.805 175.510 0.011 0.000 1.154 37 N CA 0.288 53.338 53.050 -0.001 0.000 0.907 37 N CB -0.056 38.436 38.487 0.009 0.000 0.977 37 N HN 0.407 nan 8.380 nan 0.000 0.449 38 N N -0.170 118.558 118.700 0.046 0.000 2.268 38 N HA 0.087 4.822 4.740 -0.008 0.000 0.204 38 N C -1.130 174.413 175.510 0.055 0.000 1.124 38 N CA 0.168 53.264 53.050 0.076 0.000 0.838 38 N CB 0.855 39.412 38.487 0.117 0.000 0.994 38 N HN -0.116 nan 8.380 nan 0.000 0.489 39 V N 1.988 121.885 119.914 -0.027 0.000 2.313 39 V HA 0.383 4.499 4.120 -0.008 0.000 0.278 39 V C -0.759 175.165 176.094 -0.283 0.000 1.017 39 V CA -0.934 61.293 62.300 -0.122 0.000 0.823 39 V CB 0.891 32.634 31.823 -0.133 0.000 1.010 39 V HN 0.148 nan 8.190 nan 0.000 0.443 40 N N 4.606 123.158 118.700 -0.246 0.000 2.284 40 N HA 0.636 5.371 4.740 -0.008 0.000 0.300 40 N C -1.314 174.058 175.510 -0.230 0.000 1.047 40 N CA -0.487 52.373 53.050 -0.318 0.000 0.821 40 N CB 2.384 40.784 38.487 -0.145 0.000 1.337 40 N HN 0.295 nan 8.380 nan 0.000 0.482 41 F N 0.283 120.177 119.950 -0.094 0.000 2.458 41 F HA 0.417 4.939 4.527 -0.009 0.000 0.336 41 F C 1.275 177.051 175.800 -0.039 0.000 1.114 41 F CA -1.119 56.834 58.000 -0.079 0.000 0.987 41 F CB 1.053 40.054 39.000 0.002 0.000 1.130 41 F HN 0.283 nan 8.300 nan 0.000 0.458 42 T N -1.739 112.883 114.554 0.113 0.000 2.902 42 T HA 0.251 4.596 4.350 -0.008 0.000 0.280 42 T C 0.812 175.567 174.700 0.091 0.000 0.992 42 T CA -0.754 61.383 62.100 0.061 0.000 1.015 42 T CB 0.971 69.851 68.868 0.020 0.000 1.044 42 T HN 0.387 nan 8.240 nan 0.000 0.520 43 N N 0.936 119.672 118.700 0.060 0.000 2.550 43 N HA -0.048 4.687 4.740 -0.008 0.000 0.186 43 N C 1.152 176.697 175.510 0.058 0.000 1.110 43 N CA 0.645 53.733 53.050 0.063 0.000 0.912 43 N CB -0.146 38.367 38.487 0.043 0.000 0.968 43 N HN 0.791 nan 8.380 nan 0.000 0.448 44 D N -1.578 118.854 120.400 0.052 0.000 2.369 44 D HA 0.108 4.743 4.640 -0.008 0.000 0.211 44 D C 0.591 176.926 176.300 0.059 0.000 1.077 44 D CA 0.168 54.196 54.000 0.048 0.000 0.842 44 D CB 0.175 40.996 40.800 0.035 0.000 0.947 44 D HN 0.048 nan 8.370 nan 0.000 0.509 45 G N 1.246 110.096 108.800 0.084 0.000 2.414 45 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.256 45 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.256 45 G C -0.537 174.446 174.900 0.137 0.000 1.128 45 G CA -0.389 44.786 45.100 0.125 0.000 0.944 45 G HN 0.362 nan 8.290 nan 0.000 0.500 46 K N 0.417 120.864 120.400 0.077 0.000 2.535 46 K HA 0.517 4.833 4.320 -0.008 0.000 0.250 46 K C -0.110 176.434 176.600 -0.093 0.000 0.948 46 K CA -1.168 55.106 56.287 -0.023 0.000 0.796 46 K CB 2.393 34.869 32.500 -0.041 0.000 1.216 46 K HN 0.098 nan 8.250 nan 0.000 0.432 47 L N 2.886 123.868 121.223 -0.402 0.000 2.490 47 L HA 0.167 4.503 4.340 -0.008 0.000 0.274 47 L C -0.415 176.399 176.870 -0.094 0.000 1.201 47 L CA 0.905 55.518 54.840 -0.379 0.000 0.869 47 L CB 0.244 41.675 42.059 -1.048 0.000 1.123 47 L HN 0.698 nan 8.230 nan 0.000 0.484 48 K N 5.663 126.047 120.400 -0.028 0.000 2.616 48 K HA 0.444 4.759 4.320 -0.008 0.000 0.241 48 K C -1.227 175.434 176.600 0.101 0.000 0.961 48 K CA -0.496 55.813 56.287 0.036 0.000 0.942 48 K CB 0.808 33.277 32.500 -0.051 0.000 1.153 48 K HN 0.598 nan 8.250 nan 0.000 0.452 49 L N 2.816 124.152 121.223 0.188 0.000 2.350 49 L HA 0.606 4.941 4.340 -0.008 0.000 0.275 49 L C 0.644 177.682 176.870 0.281 0.000 1.099 49 L CA -0.660 54.303 54.840 0.204 0.000 0.808 49 L CB 1.508 43.712 42.059 0.241 0.000 1.149 49 L HN 0.761 nan 8.230 nan 0.000 0.442 50 G N 2.447 111.368 108.800 0.202 0.000 2.619 50 G HA2 0.635 4.590 3.960 -0.008 0.000 0.296 50 G HA3 0.635 4.590 3.960 -0.008 0.000 0.296 50 G C -1.966 172.898 174.900 -0.060 0.000 1.334 50 G CA -0.504 44.593 45.100 -0.005 0.000 0.934 50 G HN 0.339 nan 8.290 nan 0.000 0.476 51 L N 1.594 122.686 121.223 -0.218 0.000 2.325 51 L HA 0.779 5.114 4.340 -0.008 0.000 0.281 51 L C 0.282 177.097 176.870 -0.092 0.000 1.004 51 L CA -0.172 54.602 54.840 -0.109 0.000 0.823 51 L CB 2.060 44.027 42.059 -0.154 0.000 1.236 51 L HN 0.833 nan 8.230 nan 0.000 0.415 52 T N -0.337 114.246 114.554 0.048 0.000 2.883 52 T HA 0.523 4.869 4.350 -0.008 0.000 0.301 52 T C -0.499 174.334 174.700 0.222 0.000 1.158 52 T CA -0.762 61.399 62.100 0.102 0.000 1.007 52 T CB 1.569 70.461 68.868 0.041 0.000 1.186 52 T HN 0.329 nan 8.240 nan 0.000 0.499 53 S N 0.957 116.767 115.700 0.183 0.000 2.438 53 S HA 0.433 4.898 4.470 -0.008 0.000 0.293 53 S C 1.437 176.015 174.600 -0.037 0.000 1.141 53 S CA -0.480 57.720 58.200 -0.000 0.000 1.080 53 S CB 0.671 63.814 63.200 -0.094 0.000 0.978 53 S HN 0.817 nan 8.310 nan 0.000 0.479 54 S N 3.739 119.389 115.700 -0.084 0.000 2.362 54 S HA 0.328 4.793 4.470 -0.008 0.000 0.221 54 S C 0.774 175.332 174.600 -0.069 0.000 1.032 54 S CA 0.274 58.440 58.200 -0.056 0.000 0.973 54 S CB -0.132 63.037 63.200 -0.051 0.000 0.849 54 S HN 0.820 nan 8.310 nan 0.000 0.465 55 A N -0.198 122.544 122.820 -0.131 0.000 2.524 55 A HA 0.664 4.980 4.320 -0.008 0.000 0.286 55 A C 0.390 177.869 177.584 -0.176 0.000 1.203 55 A CA -0.513 51.464 52.037 -0.101 0.000 0.736 55 A CB -0.236 18.714 19.000 -0.084 0.000 1.322 55 A HN 0.126 nan 8.150 nan 0.000 0.424 56 Y N 1.062 121.247 120.300 -0.191 0.000 1.979 56 Y HA -0.175 4.371 4.550 -0.007 0.000 0.262 56 Y C 0.773 176.462 175.900 -0.351 0.000 1.142 56 Y CA 2.607 60.586 58.100 -0.201 0.000 1.096 56 Y CB -0.132 38.263 38.460 -0.107 0.000 0.958 56 Y HN 0.517 nan 8.280 nan 0.000 0.484 57 N N 1.291 119.325 118.700 -1.111 0.000 2.839 57 N HA 0.150 4.885 4.740 -0.008 0.000 0.314 57 N C -1.410 173.733 175.510 -0.613 0.000 1.449 57 N CA 0.013 52.518 53.050 -0.909 0.000 1.050 57 N CB -0.187 37.829 38.487 -0.784 0.000 1.364 57 N HN 0.413 nan 8.380 nan 0.000 0.512 58 K N 0.959 120.850 120.400 -0.849 0.000 2.637 58 K HA 0.312 4.627 4.320 -0.008 0.000 0.248 58 K C -1.609 174.608 176.600 -0.639 0.000 0.971 58 K CA -0.380 55.624 56.287 -0.473 0.000 0.858 58 K CB 0.626 32.968 32.500 -0.263 0.000 1.170 58 K HN -0.179 nan 8.250 nan 0.000 0.443 59 F N 1.568 121.499 119.950 -0.033 0.000 2.561 59 F HA 0.464 4.986 4.527 -0.009 0.000 0.321 59 F C 0.082 175.854 175.800 -0.047 0.000 1.065 59 F CA -0.709 57.279 58.000 -0.020 0.000 0.934 59 F CB 1.736 40.736 39.000 0.000 0.000 1.215 59 F HN 0.334 nan 8.300 nan 0.000 0.471 60 D N 0.807 121.304 120.400 0.162 0.000 2.340 60 D HA 0.591 5.226 4.640 -0.008 0.000 0.240 60 D C -0.748 175.613 176.300 0.101 0.000 1.001 60 D CA -0.138 53.911 54.000 0.082 0.000 0.888 60 D CB 2.302 43.143 40.800 0.068 0.000 1.310 60 D HN 0.693 nan 8.370 nan 0.000 0.474 61 c N -0.941 117.729 118.600 0.116 0.000 3.256 61 c HA 0.984 5.549 4.570 -0.008 0.000 0.361 61 c C -0.811 173.550 174.090 0.452 0.000 1.665 61 c CA -0.792 55.677 56.329 0.233 0.000 1.445 61 c CB 0.812 43.445 42.510 0.205 0.000 2.144 61 c HN 0.684 nan 8.230 nan 0.000 0.448 62 A N 0.360 123.536 122.820 0.593 0.000 2.398 62 A HA 0.818 5.133 4.320 -0.008 0.000 0.301 62 A C -1.061 176.563 177.584 0.067 0.000 1.041 62 A CA -0.050 52.208 52.037 0.369 0.000 0.711 62 A CB 1.248 20.370 19.000 0.203 0.000 1.240 62 A HN 1.018 nan 8.150 nan 0.000 0.420 63 E N 1.160 121.171 120.200 -0.315 0.000 2.272 63 E HA 0.595 4.940 4.350 -0.008 0.000 0.269 63 E C -2.200 174.322 176.600 -0.130 0.000 0.877 63 E CA -0.428 55.641 56.400 -0.552 0.000 0.755 63 E CB 1.577 30.377 29.700 -1.500 0.000 1.192 63 E HN 0.586 nan 8.360 nan 0.000 0.422 64 Y N 3.006 123.191 120.300 -0.191 0.000 2.462 64 Y HA 0.565 5.112 4.550 -0.005 0.000 0.346 64 Y C -1.072 174.853 175.900 0.042 0.000 0.976 64 Y CA -1.000 57.071 58.100 -0.050 0.000 1.044 64 Y CB 1.665 40.068 38.460 -0.095 0.000 1.230 64 Y HN 0.624 nan 8.280 nan 0.000 0.455 65 R N 2.758 123.291 120.500 0.055 0.000 2.604 65 R HA 0.583 4.918 4.340 -0.008 0.000 0.281 65 R C -1.226 175.111 176.300 0.062 0.000 1.020 65 R CA -0.639 55.506 56.100 0.075 0.000 0.899 65 R CB 1.352 31.650 30.300 -0.003 0.000 1.205 65 R HN 0.774 nan 8.270 nan 0.000 0.450 66 S N 1.743 117.389 115.700 -0.090 0.000 2.549 66 S HA 0.025 4.490 4.470 -0.008 0.000 0.279 66 S C 1.274 175.695 174.600 -0.299 0.000 1.321 66 S CA 0.032 57.921 58.200 -0.519 0.000 1.054 66 S CB 1.440 64.280 63.200 -0.600 0.000 0.899 66 S HN 0.784 nan 8.310 nan 0.000 0.497 67 T N 0.549 114.911 114.554 -0.318 0.000 2.746 67 T HA -0.119 4.226 4.350 -0.008 0.000 0.267 67 T C 0.923 175.503 174.700 -0.201 0.000 1.039 67 T CA 1.038 63.021 62.100 -0.195 0.000 1.142 67 T CB -0.594 68.171 68.868 -0.171 0.000 0.866 67 T HN 0.617 nan 8.240 nan 0.000 0.444 68 N N 1.382 119.916 118.700 -0.277 0.000 2.448 68 N HA 0.476 5.211 4.740 -0.008 0.000 0.274 68 N C -0.344 174.887 175.510 -0.465 0.000 1.239 68 N CA -1.006 51.827 53.050 -0.362 0.000 0.982 68 N CB 0.978 39.204 38.487 -0.436 0.000 1.199 68 N HN 0.595 nan 8.380 nan 0.000 0.576 69 I N -2.023 118.152 120.570 -0.658 0.000 2.740 69 I HA 0.536 4.701 4.170 -0.008 0.000 0.303 69 I C -1.468 174.054 176.117 -0.992 0.000 1.044 69 I CA -0.808 60.154 61.300 -0.563 0.000 1.064 69 I CB 1.840 39.673 38.000 -0.279 0.000 1.249 69 I HN 0.291 nan 8.210 nan 0.000 0.433 70 Y N 2.112 122.368 120.300 -0.074 0.000 2.457 70 Y HA 0.725 5.273 4.550 -0.003 0.000 0.343 70 Y C 0.582 176.539 175.900 0.095 0.000 0.994 70 Y CA -0.470 57.537 58.100 -0.154 0.000 1.031 70 Y CB 2.273 40.548 38.460 -0.308 0.000 1.246 70 Y HN 0.845 nan 8.280 nan 0.000 0.449 71 G N 0.201 109.082 108.800 0.135 0.000 2.945 71 G HA2 0.171 4.126 3.960 -0.008 0.000 0.156 71 G HA3 0.171 4.126 3.960 -0.008 0.000 0.156 71 G C -1.185 173.788 174.900 0.123 0.000 1.375 71 G CA -0.454 44.608 45.100 -0.062 0.000 1.039 71 G HN 0.386 nan 8.290 nan 0.000 0.586 72 Y N 1.151 121.240 120.300 -0.352 0.000 2.729 72 Y HA 0.432 4.979 4.550 -0.004 0.000 0.331 72 Y C 1.082 177.020 175.900 0.062 0.000 1.208 72 Y CA 0.526 58.425 58.100 -0.334 0.000 1.521 72 Y CB 0.234 38.420 38.460 -0.457 0.000 1.233 72 Y HN 0.844 nan 8.280 nan 0.000 0.539 73 G N 1.896 110.898 108.800 0.336 0.000 2.352 73 G HA2 0.223 4.178 3.960 -0.008 0.000 0.283 73 G HA3 0.223 4.178 3.960 -0.008 0.000 0.283 73 G C -2.303 172.694 174.900 0.162 0.000 1.308 73 G CA -1.239 43.908 45.100 0.077 0.000 0.892 73 G HN 0.490 nan 8.290 nan 0.000 0.504 74 L N 0.513 121.654 121.223 -0.138 0.000 2.264 74 L HA 0.774 5.109 4.340 -0.008 0.000 0.289 74 L C -1.189 175.584 176.870 -0.162 0.000 1.044 74 L CA -0.744 54.069 54.840 -0.045 0.000 0.807 74 L CB 0.572 42.580 42.059 -0.085 0.000 1.192 74 L HN 0.480 nan 8.230 nan 0.000 0.425 75 Y N 3.658 123.907 120.300 -0.084 0.000 2.331 75 Y HA 0.521 5.065 4.550 -0.009 0.000 0.338 75 Y C -0.139 175.689 175.900 -0.120 0.000 0.976 75 Y CA -0.557 57.462 58.100 -0.135 0.000 1.137 75 Y CB 1.289 39.391 38.460 -0.597 0.000 1.172 75 Y HN 0.526 nan 8.280 nan 0.000 0.478 76 E N 3.166 123.435 120.200 0.116 0.000 2.224 76 E HA 0.618 4.964 4.350 -0.008 0.000 0.265 76 E C -1.439 175.016 176.600 -0.241 0.000 0.878 76 E CA -0.930 55.503 56.400 0.055 0.000 0.759 76 E CB 2.439 32.316 29.700 0.296 0.000 1.164 76 E HN 0.391 nan 8.360 nan 0.000 0.414 77 V N 0.163 119.822 119.914 -0.426 0.000 2.680 77 V HA 0.590 4.705 4.120 -0.008 0.000 0.309 77 V C -0.219 175.514 176.094 -0.601 0.000 1.052 77 V CA -0.965 60.983 62.300 -0.587 0.000 0.908 77 V CB 1.801 33.395 31.823 -0.382 0.000 1.001 77 V HN 0.563 nan 8.190 nan 0.000 0.431 78 S N 5.360 120.544 115.700 -0.860 0.000 2.433 78 S HA 0.879 5.344 4.470 -0.008 0.000 0.310 78 S C -0.576 174.023 174.600 -0.003 0.000 1.097 78 S CA -0.596 57.352 58.200 -0.420 0.000 1.103 78 S CB 0.381 63.201 63.200 -0.633 0.000 0.992 78 S HN 1.017 nan 8.310 nan 0.000 0.469 79 M N 3.166 122.944 119.600 0.297 0.000 2.520 79 M HA 0.574 5.049 4.480 -0.008 0.000 0.280 79 M C -1.495 174.813 176.300 0.014 0.000 1.232 79 M CA -0.832 54.582 55.300 0.191 0.000 0.892 79 M CB 2.020 34.584 32.600 -0.060 0.000 1.728 79 M HN 0.383 nan 8.290 nan 0.000 0.475 80 K N 3.077 123.299 120.400 -0.298 0.000 2.521 80 K HA 0.540 4.856 4.320 -0.008 0.000 0.248 80 K C -2.868 173.455 176.600 -0.461 0.000 0.978 80 K CA -1.608 54.381 56.287 -0.496 0.000 0.947 80 K CB 1.812 33.827 32.500 -0.808 0.000 1.165 80 K HN 0.523 nan 8.250 nan 0.000 0.445 81 P HA 0.059 nan 4.420 nan 0.000 0.273 81 P C -0.782 176.381 177.300 -0.228 0.000 1.250 81 P CA -0.364 62.487 63.100 -0.416 0.000 0.793 81 P CB 0.865 32.193 31.700 -0.621 0.000 1.011 82 A N 1.712 124.443 122.820 -0.148 0.000 2.328 82 A HA 0.276 4.592 4.320 -0.008 0.000 0.284 82 A C 0.359 177.883 177.584 -0.099 0.000 1.160 82 A CA -0.406 51.573 52.037 -0.098 0.000 0.818 82 A CB -0.078 18.875 19.000 -0.080 0.000 1.087 82 A HN 0.460 nan 8.150 nan 0.000 0.504 83 K N 2.469 122.822 120.400 -0.078 0.000 2.156 83 K HA 0.346 4.661 4.320 -0.008 0.000 0.271 83 K C -0.919 175.642 176.600 -0.064 0.000 0.995 83 K CA -0.311 55.934 56.287 -0.069 0.000 0.890 83 K CB 0.482 32.950 32.500 -0.053 0.000 1.073 83 K HN 0.960 nan 8.250 nan 0.000 0.454 84 N N 1.746 120.402 118.700 -0.072 0.000 5.380 84 N HA -0.066 4.669 4.740 -0.008 0.000 0.166 84 N C -1.411 174.057 175.510 -0.070 0.000 1.036 84 N CA -0.265 52.753 53.050 -0.054 0.000 1.032 84 N CB 0.771 39.247 38.487 -0.018 0.000 1.546 84 N HN 0.586 nan 8.380 nan 0.000 0.732 85 T N 0.154 114.671 114.554 -0.062 0.000 2.903 85 T HA 0.413 4.758 4.350 -0.008 0.000 0.314 85 T C 1.404 176.078 174.700 -0.044 0.000 1.078 85 T CA 0.776 62.829 62.100 -0.078 0.000 1.114 85 T CB 0.603 69.428 68.868 -0.071 0.000 0.987 85 T HN 1.052 nan 8.240 nan 0.000 0.548 86 G N 1.008 109.725 108.800 -0.139 0.000 2.160 86 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.251 86 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.251 86 G C -0.010 174.667 174.900 -0.371 0.000 1.008 86 G CA 0.384 45.377 45.100 -0.178 0.000 0.724 86 G HN 1.279 nan 8.290 nan 0.000 0.514 87 I N -3.601 116.692 120.570 -0.461 0.000 2.934 87 I HA 0.926 5.091 4.170 -0.008 0.000 0.306 87 I C -0.280 175.383 176.117 -0.756 0.000 1.110 87 I CA -1.744 59.178 61.300 -0.630 0.000 1.019 87 I CB 2.419 40.142 38.000 -0.461 0.000 1.227 87 I HN -0.046 nan 8.210 nan 0.000 0.434 88 V N 2.069 121.396 119.914 -0.980 0.000 2.823 88 V HA 0.566 4.681 4.120 -0.008 0.000 0.312 88 V C -0.563 175.312 176.094 -0.364 0.000 1.072 88 V CA -0.393 61.473 62.300 -0.724 0.000 0.937 88 V CB 2.267 33.517 31.823 -0.956 0.000 1.013 88 V HN 0.837 nan 8.190 nan 0.000 0.430 89 S N 2.404 118.083 115.700 -0.036 0.000 2.552 89 S HA 0.794 5.260 4.470 -0.008 0.000 0.314 89 S C -0.497 174.376 174.600 0.456 0.000 1.099 89 S CA -0.305 58.020 58.200 0.209 0.000 1.070 89 S CB 1.081 64.369 63.200 0.146 0.000 0.998 89 S HN 1.058 nan 8.310 nan 0.000 0.474 90 S N 3.499 119.549 115.700 0.584 0.000 2.651 90 S HA 0.845 5.310 4.470 -0.008 0.000 0.279 90 S C -1.338 173.765 174.600 0.837 0.000 1.148 90 S CA -0.797 57.824 58.200 0.701 0.000 0.837 90 S CB 1.582 65.179 63.200 0.662 0.000 1.138 90 S HN 0.623 nan 8.310 nan 0.000 0.478 91 F N 2.238 122.596 119.950 0.680 0.000 2.585 91 F HA 0.732 5.256 4.527 -0.005 0.000 0.319 91 F C -1.612 174.608 175.800 0.700 0.000 1.165 91 F CA -0.927 57.422 58.000 0.583 0.000 0.949 91 F CB 1.136 40.477 39.000 0.568 0.000 1.218 91 F HN 0.833 nan 8.300 nan 0.000 0.453 92 F N 1.500 121.387 119.950 -0.104 0.000 2.754 92 F HA 0.868 5.389 4.527 -0.010 0.000 0.320 92 F C -1.277 174.441 175.800 -0.137 0.000 1.156 92 F CA -1.098 56.892 58.000 -0.018 0.000 0.950 92 F CB 1.093 40.193 39.000 0.167 0.000 1.388 92 F HN 0.346 nan 8.300 nan 0.000 0.485 93 T N -0.564 114.060 114.554 0.116 0.000 2.856 93 T HA 0.665 5.010 4.350 -0.008 0.000 0.283 93 T C -1.810 173.048 174.700 0.262 0.000 1.008 93 T CA -0.590 61.526 62.100 0.025 0.000 0.997 93 T CB 1.768 70.581 68.868 -0.093 0.000 0.992 93 T HN 0.907 nan 8.240 nan 0.000 0.454 94 Y N 0.553 120.891 120.300 0.063 0.000 2.513 94 Y HA 0.621 5.164 4.550 -0.010 0.000 0.340 94 Y C -0.751 175.120 175.900 -0.049 0.000 1.055 94 Y CA -0.468 57.726 58.100 0.156 0.000 1.020 94 Y CB 2.467 41.159 38.460 0.386 0.000 1.301 94 Y HN 1.015 nan 8.280 nan 0.000 0.453 95 T N 2.910 117.022 114.554 -0.735 0.000 2.883 95 T HA 0.863 5.208 4.350 -0.008 0.000 0.301 95 T C -0.973 173.370 174.700 -0.595 0.000 1.158 95 T CA 0.002 61.758 62.100 -0.575 0.000 1.007 95 T CB 1.538 70.271 68.868 -0.225 0.000 1.186 95 T HN 1.235 nan 8.240 nan 0.000 0.499 96 G N 1.661 110.491 108.800 0.051 0.000 2.600 96 G HA2 0.563 4.518 3.960 -0.008 0.000 0.293 96 G HA3 0.563 4.518 3.960 -0.008 0.000 0.293 96 G C -2.402 172.604 174.900 0.177 0.000 1.408 96 G CA -0.838 44.336 45.100 0.123 0.000 0.782 96 G HN 0.424 nan 8.290 nan 0.000 0.482 97 P HA -0.159 nan 4.420 nan 0.000 0.217 97 P C 2.020 179.314 177.300 -0.009 0.000 1.148 97 P CA 2.041 65.174 63.100 0.055 0.000 0.828 97 P CB 0.041 31.769 31.700 0.046 0.000 0.783 98 A N 0.271 123.055 122.820 -0.060 0.000 1.997 98 A HA -0.220 4.096 4.320 -0.008 0.000 0.221 98 A C 1.918 179.241 177.584 -0.434 0.000 1.172 98 A CA 1.720 53.602 52.037 -0.259 0.000 0.645 98 A CB -1.474 17.360 19.000 -0.276 0.000 0.813 98 A HN 0.360 nan 8.150 nan 0.000 0.454 99 H N -2.635 116.456 119.070 0.035 0.000 2.893 99 H HA 0.320 4.870 4.556 -0.011 0.000 0.270 99 H C 1.400 176.731 175.328 0.004 0.000 1.095 99 H CA 0.528 56.588 56.048 0.019 0.000 1.186 99 H CB 0.352 30.131 29.762 0.028 0.000 1.562 99 H HN 0.694 nan 8.280 nan 0.000 0.536 100 G N 2.339 111.182 108.800 0.072 0.000 2.149 100 G HA2 -0.282 3.674 3.960 -0.008 0.000 0.235 100 G HA3 -0.282 3.674 3.960 -0.008 0.000 0.235 100 G C 0.503 175.438 174.900 0.059 0.000 1.018 100 G CA 0.661 45.789 45.100 0.048 0.000 0.728 100 G HN 0.642 nan 8.290 nan 0.000 0.508 101 T N -3.135 111.468 114.554 0.081 0.000 2.831 101 T HA 0.693 5.038 4.350 -0.008 0.000 0.287 101 T C 0.227 174.979 174.700 0.086 0.000 1.070 101 T CA 0.136 62.276 62.100 0.068 0.000 1.010 101 T CB 1.448 70.348 68.868 0.053 0.000 1.264 101 T HN 1.031 nan 8.240 nan 0.000 0.532 102 Q N 0.459 120.307 119.800 0.081 0.000 2.337 102 Q HA 0.200 4.535 4.340 -0.008 0.000 0.270 102 Q C -0.772 175.312 176.000 0.141 0.000 1.002 102 Q CA -0.774 55.094 55.803 0.107 0.000 0.888 102 Q CB 0.326 29.112 28.738 0.080 0.000 1.222 102 Q HN 0.713 nan 8.270 nan 0.000 0.400 103 W N 4.701 125.987 121.300 -0.024 0.000 2.659 103 W HA 0.239 4.893 4.660 -0.010 0.000 0.342 103 W C -1.570 174.910 176.519 -0.064 0.000 1.287 103 W CA -0.599 56.686 57.345 -0.101 0.000 1.460 103 W CB -0.060 29.388 29.460 -0.020 0.000 1.503 103 W HN 0.678 nan 8.180 nan 0.000 0.483 104 D N 4.444 124.887 120.400 0.073 0.000 2.375 104 D HA 0.313 4.948 4.640 -0.008 0.000 0.247 104 D C -0.992 175.299 176.300 -0.014 0.000 1.061 104 D CA -0.280 53.711 54.000 -0.015 0.000 0.834 104 D CB 1.621 42.431 40.800 0.017 0.000 1.247 104 D HN 0.456 nan 8.370 nan 0.000 0.489 105 E N 1.703 121.923 120.200 0.035 0.000 2.352 105 E HA 0.463 4.808 4.350 -0.008 0.000 0.280 105 E C -1.437 175.170 176.600 0.012 0.000 0.930 105 E CA -0.819 55.665 56.400 0.140 0.000 0.765 105 E CB 2.007 31.989 29.700 0.470 0.000 1.219 105 E HN 0.417 nan 8.360 nan 0.000 0.434 106 I N 1.468 121.921 120.570 -0.194 0.000 3.023 106 I HA 0.683 4.848 4.170 -0.008 0.000 0.312 106 I C -1.524 174.562 176.117 -0.052 0.000 1.056 106 I CA -0.176 60.991 61.300 -0.222 0.000 1.033 106 I CB 1.883 39.392 38.000 -0.820 0.000 1.233 106 I HN 0.497 nan 8.210 nan 0.000 0.462 107 D N 3.523 124.002 120.400 0.131 0.000 2.653 107 D HA 0.419 5.054 4.640 -0.008 0.000 0.258 107 D C -1.175 175.394 176.300 0.449 0.000 1.252 107 D CA -0.163 54.035 54.000 0.329 0.000 0.777 107 D CB 1.629 42.620 40.800 0.318 0.000 1.339 107 D HN 0.585 nan 8.370 nan 0.000 0.422 108 I N 0.363 121.233 120.570 0.500 0.000 2.439 108 I HA 0.267 4.432 4.170 -0.008 0.000 0.285 108 I C -0.609 175.600 176.117 0.153 0.000 1.021 108 I CA -0.472 61.055 61.300 0.378 0.000 1.091 108 I CB 1.912 40.208 38.000 0.493 0.000 1.242 108 I HN 0.139 nan 8.210 nan 0.000 0.439 109 E N 5.642 125.808 120.200 -0.057 0.000 2.234 109 E HA 0.471 4.816 4.350 -0.008 0.000 0.266 109 E C -1.516 174.873 176.600 -0.350 0.000 0.877 109 E CA -0.683 55.677 56.400 -0.066 0.000 0.758 109 E CB 2.366 32.146 29.700 0.133 0.000 1.170 109 E HN 0.290 nan 8.360 nan 0.000 0.415 110 F N 2.902 122.844 119.950 -0.013 0.000 2.361 110 F HA 0.276 4.798 4.527 -0.008 0.000 0.364 110 F C -0.283 175.407 175.800 -0.185 0.000 1.120 110 F CA -0.851 57.088 58.000 -0.102 0.000 1.102 110 F CB 0.447 39.390 39.000 -0.096 0.000 1.183 110 F HN 0.219 nan 8.300 nan 0.000 0.476 111 L N 3.574 124.732 121.223 -0.108 0.000 2.295 111 L HA 0.306 4.641 4.340 -0.008 0.000 0.288 111 L C 1.631 178.377 176.870 -0.206 0.000 1.079 111 L CA 0.241 54.913 54.840 -0.279 0.000 0.830 111 L CB 0.543 42.384 42.059 -0.364 0.000 1.200 111 L HN 0.857 nan 8.230 nan 0.000 0.438 112 G N 3.062 111.731 108.800 -0.220 0.000 2.626 112 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.224 112 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.224 112 G C 1.569 176.390 174.900 -0.132 0.000 1.095 112 G CA 1.437 46.442 45.100 -0.159 0.000 0.738 112 G HN 0.797 nan 8.290 nan 0.000 0.600 113 K N -0.631 119.670 120.400 -0.163 0.000 2.097 113 K HA 0.001 4.317 4.320 -0.008 0.000 0.206 113 K C 0.497 177.033 176.600 -0.106 0.000 1.049 113 K CA 1.461 57.668 56.287 -0.134 0.000 0.933 113 K CB 0.219 32.621 32.500 -0.164 0.000 0.717 113 K HN 0.157 nan 8.250 nan 0.000 0.442 114 D N 0.356 120.691 120.400 -0.108 0.000 2.476 114 D HA 0.104 4.739 4.640 -0.008 0.000 0.251 114 D C -0.776 175.487 176.300 -0.063 0.000 1.291 114 D CA -0.257 53.693 54.000 -0.084 0.000 0.939 114 D CB 1.702 42.447 40.800 -0.091 0.000 1.221 114 D HN 0.294 nan 8.370 nan 0.000 0.567 115 T N -1.070 113.461 114.554 -0.038 0.000 3.251 115 T HA 0.078 4.423 4.350 -0.008 0.000 0.259 115 T C 1.120 175.814 174.700 -0.010 0.000 0.998 115 T CA -0.306 61.800 62.100 0.010 0.000 0.905 115 T CB -0.295 68.574 68.868 0.003 0.000 1.067 115 T HN 0.260 nan 8.240 nan 0.000 0.569 116 T N -1.563 112.950 114.554 -0.068 0.000 3.176 116 T HA 0.450 4.795 4.350 -0.008 0.000 0.263 116 T C 0.010 174.590 174.700 -0.200 0.000 1.021 116 T CA -0.598 61.419 62.100 -0.139 0.000 0.905 116 T CB -0.094 68.713 68.868 -0.103 0.000 1.057 116 T HN 0.326 nan 8.240 nan 0.000 0.558 117 K N 0.190 120.493 120.400 -0.161 0.000 2.546 117 K HA 0.702 5.018 4.320 -0.008 0.000 0.264 117 K C -1.723 174.762 176.600 -0.192 0.000 0.937 117 K CA -0.820 55.347 56.287 -0.200 0.000 0.833 117 K CB 3.054 35.448 32.500 -0.176 0.000 1.378 117 K HN -0.024 nan 8.250 nan 0.000 0.432 118 V N 1.314 121.027 119.914 -0.335 0.000 3.040 118 V HA 0.407 4.522 4.120 -0.008 0.000 0.312 118 V C -1.107 174.658 176.094 -0.549 0.000 1.115 118 V CA -0.843 61.167 62.300 -0.484 0.000 0.998 118 V CB 2.072 33.565 31.823 -0.550 0.000 1.042 118 V HN 0.727 nan 8.190 nan 0.000 0.433 119 Q N 2.003 121.542 119.800 -0.435 0.000 2.341 119 Q HA 0.526 4.862 4.340 -0.008 0.000 0.268 119 Q C -1.981 173.917 176.000 -0.171 0.000 1.013 119 Q CA -0.557 55.059 55.803 -0.313 0.000 0.798 119 Q CB 1.252 29.951 28.738 -0.064 0.000 1.253 119 Q HN 0.566 nan 8.270 nan 0.000 0.457 120 F N 3.043 122.777 119.950 -0.359 0.000 2.404 120 F HA 0.440 4.962 4.527 -0.008 0.000 0.358 120 F C 0.423 176.079 175.800 -0.240 0.000 1.120 120 F CA -0.777 56.923 58.000 -0.500 0.000 1.144 120 F CB 0.569 38.836 39.000 -1.222 0.000 1.133 120 F HN 0.569 nan 8.300 nan 0.000 0.495 121 N N 2.193 121.012 118.700 0.199 0.000 2.509 121 N HA 0.653 5.388 4.740 -0.008 0.000 0.280 121 N C -1.834 173.883 175.510 0.344 0.000 1.306 121 N CA -0.553 52.609 53.050 0.187 0.000 0.782 121 N CB 2.914 41.461 38.487 0.100 0.000 1.493 121 N HN 0.429 nan 8.380 nan 0.000 0.498 122 Y N -1.312 119.031 120.300 0.070 0.000 2.656 122 Y HA 0.539 5.084 4.550 -0.009 0.000 0.334 122 Y C -2.244 173.584 175.900 -0.121 0.000 1.179 122 Y CA -0.999 57.116 58.100 0.025 0.000 1.050 122 Y CB 0.770 39.181 38.460 -0.081 0.000 1.308 122 Y HN 0.379 nan 8.280 nan 0.000 0.456 123 Y N 0.566 120.813 120.300 -0.088 0.000 2.346 123 Y HA 0.612 5.158 4.550 -0.007 0.000 0.332 123 Y C -0.747 175.039 175.900 -0.189 0.000 0.985 123 Y CA -0.837 57.087 58.100 -0.293 0.000 1.112 123 Y CB 2.759 40.863 38.460 -0.592 0.000 1.170 123 Y HN 0.747 nan 8.280 nan 0.000 0.447 124 T N 3.620 118.157 114.554 -0.028 0.000 2.791 124 T HA 0.187 4.533 4.350 -0.008 0.000 0.288 124 T C -0.227 174.450 174.700 -0.038 0.000 0.999 124 T CA -0.855 61.261 62.100 0.026 0.000 0.952 124 T CB 0.515 69.457 68.868 0.123 0.000 0.938 124 T HN 0.643 nan 8.240 nan 0.000 0.444 125 N N 2.237 120.914 118.700 -0.038 0.000 2.696 125 N HA -0.246 4.489 4.740 -0.008 0.000 0.256 125 N C 1.226 176.716 175.510 -0.034 0.000 1.031 125 N CA 1.781 54.834 53.050 0.005 0.000 0.730 125 N CB -1.342 37.166 38.487 0.035 0.000 0.894 125 N HN 1.279 nan 8.380 nan 0.000 0.544 126 G N -1.741 106.958 108.800 -0.169 0.000 2.458 126 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.237 126 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.237 126 G C 0.398 175.163 174.900 -0.225 0.000 1.113 126 G CA 0.897 45.889 45.100 -0.179 0.000 0.655 126 G HN 1.577 nan 8.290 nan 0.000 0.513 127 V N 1.882 121.694 119.914 -0.171 0.000 2.432 127 V HA 0.787 4.902 4.120 -0.008 0.000 0.271 127 V C 0.842 176.679 176.094 -0.429 0.000 1.046 127 V CA 1.106 63.267 62.300 -0.231 0.000 0.945 127 V CB 0.899 32.631 31.823 -0.151 0.000 0.992 127 V HN 1.271 nan 8.190 nan 0.000 0.471 128 G N 4.133 112.463 108.800 -0.785 0.000 3.356 128 G HA2 0.588 4.544 3.960 -0.008 0.000 0.178 128 G HA3 0.588 4.544 3.960 -0.008 0.000 0.178 128 G C 0.740 174.888 174.900 -1.254 0.000 1.175 128 G CA -0.293 43.922 45.100 -1.475 0.000 0.840 128 G HN 2.035 nan 8.290 nan 0.000 0.658 129 G N -1.061 107.172 108.800 -0.946 0.000 2.256 129 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.272 129 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.272 129 G C 0.209 174.743 174.900 -0.610 0.000 1.076 129 G CA 0.948 45.663 45.100 -0.641 0.000 0.882 129 G HN 0.907 nan 8.290 nan 0.000 0.497 130 H N -0.797 118.005 119.070 -0.446 0.000 2.785 130 H HA 0.311 4.862 4.556 -0.009 0.000 0.268 130 H C 0.453 175.683 175.328 -0.164 0.000 1.153 130 H CA -0.325 55.527 56.048 -0.326 0.000 1.111 130 H CB 0.531 29.900 29.762 -0.654 0.000 1.633 130 H HN 0.446 nan 8.280 nan 0.000 0.576 131 E N 1.972 122.105 120.200 -0.110 0.000 2.480 131 E HA 0.053 4.398 4.350 -0.008 0.000 0.258 131 E C 0.167 176.677 176.600 -0.151 0.000 0.984 131 E CA 0.137 56.469 56.400 -0.113 0.000 0.930 131 E CB 0.469 30.082 29.700 -0.145 0.000 0.936 131 E HN 0.096 nan 8.360 nan 0.000 0.466 132 K N 2.518 122.770 120.400 -0.247 0.000 2.483 132 K HA 0.307 4.623 4.320 -0.008 0.000 0.256 132 K C -1.615 174.674 176.600 -0.519 0.000 0.961 132 K CA -0.739 55.291 56.287 -0.429 0.000 0.873 132 K CB 1.024 33.048 32.500 -0.793 0.000 1.107 132 K HN 0.303 nan 8.250 nan 0.000 0.432 133 V N 6.828 126.502 119.914 -0.400 0.000 2.385 133 V HA 0.338 4.453 4.120 -0.008 0.000 0.269 133 V C 0.223 176.040 176.094 -0.462 0.000 1.043 133 V CA -0.594 61.459 62.300 -0.411 0.000 0.906 133 V CB -0.078 31.600 31.823 -0.241 0.000 0.995 133 V HN 0.761 nan 8.190 nan 0.000 0.467 134 I N 2.645 122.835 120.570 -0.633 0.000 2.707 134 I HA 0.722 4.887 4.170 -0.008 0.000 0.309 134 I C 0.090 175.991 176.117 -0.359 0.000 1.001 134 I CA -0.167 60.849 61.300 -0.473 0.000 1.129 134 I CB 2.031 39.727 38.000 -0.506 0.000 1.308 134 I HN 0.378 nan 8.210 nan 0.000 0.466 135 S N 4.279 119.831 115.700 -0.246 0.000 2.433 135 S HA 0.739 5.204 4.470 -0.008 0.000 0.310 135 S C -0.543 173.919 174.600 -0.230 0.000 1.097 135 S CA -0.736 57.333 58.200 -0.219 0.000 1.103 135 S CB 0.110 63.216 63.200 -0.156 0.000 0.992 135 S HN 0.529 nan 8.310 nan 0.000 0.469 136 L N 3.448 124.461 121.223 -0.351 0.000 2.334 136 L HA 0.676 5.011 4.340 -0.008 0.000 0.277 136 L C 1.265 177.819 176.870 -0.527 0.000 1.075 136 L CA -0.606 53.916 54.840 -0.530 0.000 0.804 136 L CB 0.293 41.724 42.059 -1.047 0.000 1.174 136 L HN 0.614 nan 8.230 nan 0.000 0.438 137 G N 1.800 110.438 108.800 -0.271 0.000 3.375 137 G HA2 0.374 4.330 3.960 -0.008 0.000 0.247 137 G HA3 0.374 4.330 3.960 -0.008 0.000 0.247 137 G C -0.233 174.687 174.900 0.033 0.000 1.343 137 G CA 0.052 45.100 45.100 -0.086 0.000 1.368 137 G HN 0.593 nan 8.290 nan 0.000 0.549 138 F N -2.691 117.253 119.950 -0.011 0.000 2.789 138 F HA 0.629 5.151 4.527 -0.008 0.000 0.319 138 F C -1.472 174.319 175.800 -0.015 0.000 1.168 138 F CA -2.332 55.661 58.000 -0.012 0.000 0.934 138 F CB 1.058 40.032 39.000 -0.042 0.000 1.375 138 F HN -0.172 nan 8.300 nan 0.000 0.480 139 D N 0.758 121.357 120.400 0.332 0.000 2.373 139 D HA 0.501 5.136 4.640 -0.008 0.000 0.227 139 D C 0.888 177.415 176.300 0.379 0.000 1.091 139 D CA 0.066 54.193 54.000 0.211 0.000 0.840 139 D CB 1.861 42.732 40.800 0.119 0.000 1.060 139 D HN 0.851 nan 8.370 nan 0.000 0.502 140 A N 2.691 125.719 122.820 0.347 0.000 2.076 140 A HA -0.149 4.166 4.320 -0.008 0.000 0.220 140 A C 1.718 179.364 177.584 0.103 0.000 1.160 140 A CA 1.668 53.922 52.037 0.361 0.000 0.653 140 A CB -0.141 19.006 19.000 0.245 0.000 0.801 140 A HN 0.520 nan 8.150 nan 0.000 0.455 141 S N -0.427 115.287 115.700 0.024 0.000 2.556 141 S HA 0.079 4.545 4.470 -0.008 0.000 0.216 141 S C 1.215 175.769 174.600 -0.078 0.000 0.970 141 S CA 0.531 58.682 58.200 -0.083 0.000 0.912 141 S CB 0.145 63.294 63.200 -0.085 0.000 0.790 141 S HN 0.684 nan 8.310 nan 0.000 0.504 142 K N 1.522 121.918 120.400 -0.008 0.000 2.404 142 K HA 0.508 4.823 4.320 -0.008 0.000 0.194 142 K C 0.748 177.285 176.600 -0.105 0.000 1.023 142 K CA 0.203 56.471 56.287 -0.032 0.000 1.094 142 K CB -0.227 32.288 32.500 0.026 0.000 0.841 142 K HN 0.318 nan 8.250 nan 0.000 0.523 143 G N -0.410 108.282 108.800 -0.180 0.000 2.322 143 G HA2 0.396 4.351 3.960 -0.008 0.000 0.295 143 G HA3 0.396 4.351 3.960 -0.008 0.000 0.295 143 G C -1.838 172.771 174.900 -0.485 0.000 1.369 143 G CA -1.170 43.716 45.100 -0.357 0.000 0.821 143 G HN -0.031 nan 8.290 nan 0.000 0.536 144 F N 1.384 121.203 119.950 -0.219 0.000 2.404 144 F HA 0.615 5.137 4.527 -0.008 0.000 0.358 144 F C 0.573 176.097 175.800 -0.460 0.000 1.120 144 F CA -0.169 57.706 58.000 -0.208 0.000 1.144 144 F CB 1.185 40.112 39.000 -0.122 0.000 1.133 144 F HN 0.308 nan 8.300 nan 0.000 0.495 145 H N -0.597 118.458 119.070 -0.026 0.000 2.821 145 H HA 0.517 5.068 4.556 -0.008 0.000 0.373 145 H C -0.506 174.568 175.328 -0.424 0.000 1.165 145 H CA -0.984 54.895 56.048 -0.283 0.000 1.154 145 H CB 1.521 30.988 29.762 -0.493 0.000 1.765 145 H HN 0.373 nan 8.280 nan 0.000 0.549 146 T N 2.194 116.580 114.554 -0.279 0.000 2.799 146 T HA 0.335 4.680 4.350 -0.008 0.000 0.286 146 T C -0.943 173.584 174.700 -0.289 0.000 0.973 146 T CA -0.540 61.427 62.100 -0.222 0.000 1.035 146 T CB 0.096 68.988 68.868 0.040 0.000 0.932 146 T HN 0.343 nan 8.240 nan 0.000 0.469 147 Y N 1.127 121.560 120.300 0.223 0.000 2.326 147 Y HA 0.614 5.159 4.550 -0.008 0.000 0.329 147 Y C 0.125 176.181 175.900 0.260 0.000 0.973 147 Y CA -1.131 57.170 58.100 0.335 0.000 1.162 147 Y CB 1.334 40.058 38.460 0.440 0.000 1.147 147 Y HN 0.859 nan 8.280 nan 0.000 0.456 148 A N 3.880 126.979 122.820 0.466 0.000 2.374 148 A HA 0.929 5.244 4.320 -0.008 0.000 0.317 148 A C -1.471 176.393 177.584 0.467 0.000 1.094 148 A CA -0.704 51.550 52.037 0.361 0.000 0.765 148 A CB 0.872 20.048 19.000 0.294 0.000 1.268 148 A HN 0.636 nan 8.150 nan 0.000 0.438 149 F N -0.255 119.888 119.950 0.322 0.000 2.556 149 F HA 0.661 5.183 4.527 -0.009 0.000 0.314 149 F C -0.846 175.089 175.800 0.225 0.000 1.106 149 F CA -1.441 56.563 58.000 0.006 0.000 0.911 149 F CB 1.512 40.203 39.000 -0.515 0.000 1.190 149 F HN 0.401 nan 8.300 nan 0.000 0.448 150 D N 3.886 124.520 120.400 0.390 0.000 2.441 150 D HA 0.088 4.724 4.640 -0.008 0.000 0.221 150 D C -1.190 175.352 176.300 0.403 0.000 1.156 150 D CA -0.023 54.219 54.000 0.403 0.000 0.896 150 D CB 0.267 41.324 40.800 0.427 0.000 1.028 150 D HN 0.587 nan 8.370 nan 0.000 0.509 151 W N 5.148 126.671 121.300 0.372 0.000 2.419 151 W HA 0.285 4.938 4.660 -0.012 0.000 0.312 151 W C -0.869 175.695 176.519 0.076 0.000 1.323 151 W CA -0.456 57.028 57.345 0.233 0.000 1.293 151 W CB 0.240 29.973 29.460 0.455 0.000 1.324 151 W HN 0.307 nan 8.180 nan 0.000 0.512 152 Q N 6.347 126.094 119.800 -0.088 0.000 2.495 152 Q HA 0.338 4.673 4.340 -0.008 0.000 0.283 152 Q C -1.651 173.787 176.000 -0.938 0.000 1.097 152 Q CA -2.018 53.367 55.803 -0.697 0.000 0.836 152 Q CB 1.056 29.160 28.738 -1.057 0.000 1.426 152 Q HN 0.154 nan 8.270 nan 0.000 0.459 153 P HA -0.076 nan 4.420 nan 0.000 0.220 153 P C 0.745 177.851 177.300 -0.322 0.000 1.148 153 P CA 1.493 64.156 63.100 -0.728 0.000 0.803 153 P CB 0.289 31.635 31.700 -0.589 0.000 0.782 154 G N -2.870 105.708 108.800 -0.369 0.000 2.762 154 G HA2 0.182 4.137 3.960 -0.008 0.000 0.209 154 G HA3 0.182 4.137 3.960 -0.008 0.000 0.209 154 G C -0.091 174.787 174.900 -0.037 0.000 1.134 154 G CA 0.252 45.266 45.100 -0.144 0.000 0.781 154 G HN 0.327 nan 8.290 nan 0.000 0.528 155 Y N -1.827 118.428 120.300 -0.074 0.000 2.689 155 Y HA 0.743 5.289 4.550 -0.006 0.000 0.333 155 Y C -1.543 174.304 175.900 -0.089 0.000 1.208 155 Y CA -2.509 55.538 58.100 -0.088 0.000 1.055 155 Y CB 0.881 39.301 38.460 -0.067 0.000 1.304 155 Y HN -0.125 nan 8.280 nan 0.000 0.455 156 I N 2.232 122.816 120.570 0.023 0.000 2.499 156 I HA 0.445 4.611 4.170 -0.008 0.000 0.288 156 I C -0.808 175.207 176.117 -0.171 0.000 1.048 156 I CA -0.830 60.352 61.300 -0.197 0.000 1.062 156 I CB 2.168 39.766 38.000 -0.669 0.000 1.238 156 I HN 0.536 nan 8.210 nan 0.000 0.426 157 K N 5.235 125.589 120.400 -0.076 0.000 2.118 157 K HA 0.561 4.876 4.320 -0.008 0.000 0.254 157 K C -1.530 174.880 176.600 -0.317 0.000 0.961 157 K CA -0.648 55.577 56.287 -0.103 0.000 0.876 157 K CB 2.014 34.569 32.500 0.091 0.000 1.077 157 K HN 0.458 nan 8.250 nan 0.000 0.440 158 W N 2.157 123.246 121.300 -0.353 0.000 2.839 158 W HA 0.297 4.952 4.660 -0.008 0.000 0.334 158 W C -1.115 175.166 176.519 -0.397 0.000 1.064 158 W CA -0.627 56.514 57.345 -0.338 0.000 1.236 158 W CB 1.454 30.383 29.460 -0.886 0.000 1.405 158 W HN 0.512 nan 8.180 nan 0.000 0.478 159 Y N 1.189 121.721 120.300 0.386 0.000 2.391 159 Y HA 0.470 5.014 4.550 -0.009 0.000 0.341 159 Y C 0.038 176.173 175.900 0.392 0.000 0.965 159 Y CA -0.990 57.312 58.100 0.337 0.000 1.067 159 Y CB 1.843 40.449 38.460 0.243 0.000 1.199 159 Y HN -0.074 nan 8.280 nan 0.000 0.450 160 V N 3.334 123.552 119.914 0.508 0.000 2.409 160 V HA 0.228 4.343 4.120 -0.008 0.000 0.291 160 V C -0.263 176.026 176.094 0.325 0.000 1.020 160 V CA -1.131 61.445 62.300 0.460 0.000 0.848 160 V CB 1.402 33.553 31.823 0.548 0.000 0.990 160 V HN 0.918 nan 8.190 nan 0.000 0.430 161 D N 4.268 124.784 120.400 0.194 0.000 2.708 161 D HA -0.202 4.433 4.640 -0.008 0.000 0.236 161 D C 1.257 177.656 176.300 0.165 0.000 1.146 161 D CA 1.527 55.612 54.000 0.142 0.000 0.662 161 D CB -0.748 40.132 40.800 0.134 0.000 1.059 161 D HN 1.454 nan 8.370 nan 0.000 0.428 162 G N -1.593 107.328 108.800 0.202 0.000 2.147 162 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.244 162 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.244 162 G C 0.231 175.298 174.900 0.278 0.000 1.005 162 G CA 0.299 45.505 45.100 0.178 0.000 0.713 162 G HN 0.608 nan 8.290 nan 0.000 0.515 163 V N 1.293 121.428 119.914 0.368 0.000 2.444 163 V HA 0.507 4.622 4.120 -0.008 0.000 0.294 163 V C 0.838 177.164 176.094 0.386 0.000 1.022 163 V CA -1.144 61.364 62.300 0.346 0.000 0.850 163 V CB 1.982 33.954 31.823 0.250 0.000 0.992 163 V HN 0.329 nan 8.190 nan 0.000 0.426 164 L N 4.443 125.861 121.223 0.324 0.000 2.597 164 L HA 0.180 4.515 4.340 -0.008 0.000 0.271 164 L C 0.973 177.907 176.870 0.107 0.000 1.157 164 L CA 0.335 55.184 54.840 0.015 0.000 0.928 164 L CB 0.815 42.873 42.059 -0.003 0.000 1.216 164 L HN 0.739 nan 8.230 nan 0.000 0.481 165 K N 2.293 122.783 120.400 0.150 0.000 2.313 165 K HA 0.127 4.442 4.320 -0.008 0.000 0.197 165 K C -0.501 176.349 176.600 0.417 0.000 1.061 165 K CA 0.407 56.879 56.287 0.308 0.000 0.980 165 K CB 0.235 33.044 32.500 0.515 0.000 0.888 165 K HN 0.621 nan 8.250 nan 0.000 0.502 166 H N -1.659 117.561 119.070 0.250 0.000 3.112 166 H HA 0.394 4.945 4.556 -0.008 0.000 0.347 166 H C -1.568 173.996 175.328 0.393 0.000 1.188 166 H CA -0.705 55.521 56.048 0.297 0.000 1.240 166 H CB 1.333 31.276 29.762 0.301 0.000 1.920 166 H HN -0.089 nan 8.280 nan 0.000 0.535 167 T N 2.495 117.013 114.554 -0.060 0.000 2.893 167 T HA 0.832 5.177 4.350 -0.008 0.000 0.291 167 T C -0.702 173.880 174.700 -0.196 0.000 1.028 167 T CA -0.342 61.738 62.100 -0.034 0.000 0.995 167 T CB 1.649 70.477 68.868 -0.066 0.000 1.051 167 T HN 0.717 nan 8.240 nan 0.000 0.470 168 A N 1.044 123.852 122.820 -0.019 0.000 2.355 168 A HA 0.738 5.053 4.320 -0.008 0.000 0.317 168 A C 0.885 178.452 177.584 -0.028 0.000 1.094 168 A CA -0.551 51.464 52.037 -0.037 0.000 0.764 168 A CB 1.083 20.016 19.000 -0.111 0.000 1.230 168 A HN 0.951 nan 8.150 nan 0.000 0.448 169 T N -1.768 112.785 114.554 -0.002 0.000 2.969 169 T HA 0.568 4.913 4.350 -0.008 0.000 0.258 169 T C 0.505 175.226 174.700 0.035 0.000 0.962 169 T CA 0.800 62.918 62.100 0.031 0.000 0.903 169 T CB 0.085 68.976 68.868 0.038 0.000 1.177 169 T HN 1.617 nan 8.240 nan 0.000 0.511 170 A N 2.940 125.789 122.820 0.049 0.000 2.386 170 A HA 0.653 4.968 4.320 -0.008 0.000 0.311 170 A C -0.107 177.533 177.584 0.093 0.000 1.068 170 A CA -0.537 51.544 52.037 0.074 0.000 0.743 170 A CB 0.629 19.688 19.000 0.098 0.000 1.258 170 A HN 0.663 nan 8.150 nan 0.000 0.429 171 N N 1.752 120.507 118.700 0.092 0.000 2.676 171 N HA -0.179 4.557 4.740 -0.008 0.000 0.290 171 N C -0.760 174.833 175.510 0.139 0.000 1.109 171 N CA 0.685 53.806 53.050 0.118 0.000 0.779 171 N CB -0.934 37.636 38.487 0.139 0.000 0.947 171 N HN 0.426 nan 8.380 nan 0.000 0.566 172 I N 1.114 121.720 120.570 0.060 0.000 2.428 172 I HA 0.349 4.515 4.170 -0.008 0.000 0.289 172 I C -1.524 174.708 176.117 0.191 0.000 1.019 172 I CA -2.501 58.798 61.300 -0.003 0.000 1.351 172 I CB 0.462 38.453 38.000 -0.016 0.000 1.412 172 I HN 0.260 nan 8.210 nan 0.000 0.513 173 P HA 0.090 nan 4.420 nan 0.000 0.267 173 P C 0.032 177.702 177.300 0.617 0.000 1.200 173 P CA 0.142 63.398 63.100 0.259 0.000 0.772 173 P CB 0.535 32.196 31.700 -0.065 0.000 0.855 174 S N -1.645 114.299 115.700 0.405 0.000 2.893 174 S HA 0.137 4.603 4.470 -0.008 0.000 0.258 174 S C 0.124 174.767 174.600 0.070 0.000 1.034 174 S CA -0.297 58.042 58.200 0.232 0.000 1.167 174 S CB -0.495 62.811 63.200 0.177 0.000 1.137 174 S HN 0.331 nan 8.310 nan 0.000 0.650 175 T N 4.756 119.423 114.554 0.188 0.000 2.799 175 T HA 0.539 4.884 4.350 -0.008 0.000 0.286 175 T C -2.964 171.866 174.700 0.216 0.000 0.973 175 T CA -1.472 60.689 62.100 0.102 0.000 1.035 175 T CB 1.119 70.029 68.868 0.070 0.000 0.932 175 T HN 0.035 nan 8.240 nan 0.000 0.469 176 P HA 0.366 nan 4.420 nan 0.000 0.265 176 P C 0.097 177.445 177.300 0.079 0.000 1.193 176 P CA 0.084 63.253 63.100 0.115 0.000 0.765 176 P CB 0.492 32.156 31.700 -0.060 0.000 0.823 177 G N 1.900 110.781 108.800 0.134 0.000 2.798 177 G HA2 0.511 4.466 3.960 -0.008 0.000 0.286 177 G HA3 0.511 4.466 3.960 -0.008 0.000 0.286 177 G C -1.159 173.763 174.900 0.037 0.000 1.389 177 G CA -0.771 44.333 45.100 0.005 0.000 0.894 177 G HN 0.191 nan 8.290 nan 0.000 0.488 178 K N 0.087 120.467 120.400 -0.033 0.000 2.185 178 K HA 0.362 4.677 4.320 -0.008 0.000 0.271 178 K C -0.193 176.414 176.600 0.011 0.000 1.013 178 K CA -0.314 55.970 56.287 -0.005 0.000 0.943 178 K CB 1.764 34.225 32.500 -0.064 0.000 0.998 178 K HN 0.341 nan 8.250 nan 0.000 0.468 179 I N 2.805 123.402 120.570 0.045 0.000 2.365 179 I HA 0.259 4.424 4.170 -0.008 0.000 0.291 179 I C 0.143 176.219 176.117 -0.069 0.000 1.004 179 I CA -0.149 61.129 61.300 -0.036 0.000 1.311 179 I CB 0.517 38.633 38.000 0.194 0.000 1.401 179 I HN 0.276 nan 8.210 nan 0.000 0.491 180 M N 7.111 126.452 119.600 -0.433 0.000 2.326 180 M HA 0.524 4.999 4.480 -0.008 0.000 0.292 180 M C -1.142 174.881 176.300 -0.461 0.000 1.081 180 M CA -0.336 54.640 55.300 -0.540 0.000 0.919 180 M CB 2.562 34.527 32.600 -1.058 0.000 1.634 180 M HN 0.468 nan 8.290 nan 0.000 0.451 181 M N 3.175 122.693 119.600 -0.137 0.000 2.530 181 M HA 0.613 5.088 4.480 -0.008 0.000 0.307 181 M C -0.864 175.494 176.300 0.097 0.000 1.161 181 M CA -0.488 54.815 55.300 0.006 0.000 0.903 181 M CB 2.360 34.709 32.600 -0.419 0.000 1.711 181 M HN 0.787 nan 8.290 nan 0.000 0.451 182 N N 1.624 120.527 118.700 0.338 0.000 3.185 182 N HA 0.680 5.415 4.740 -0.008 0.000 0.238 182 N C -2.329 173.475 175.510 0.489 0.000 1.451 182 N CA -0.946 52.325 53.050 0.367 0.000 0.888 182 N CB 1.194 39.894 38.487 0.356 0.000 1.413 182 N HN 0.567 nan 8.380 nan 0.000 0.511 183 L N 0.661 122.176 121.223 0.487 0.000 2.441 183 L HA 0.826 5.161 4.340 -0.008 0.000 0.270 183 L C -1.728 175.403 176.870 0.435 0.000 0.973 183 L CA -0.400 54.627 54.840 0.312 0.000 0.842 183 L CB 0.683 42.862 42.059 0.201 0.000 1.239 183 L HN 0.773 nan 8.230 nan 0.000 0.406 184 W N 3.469 124.855 121.300 0.143 0.000 3.074 184 W HA 0.554 5.212 4.660 -0.005 0.000 0.332 184 W C -1.589 174.796 176.519 -0.224 0.000 1.253 184 W CA -0.856 56.492 57.345 0.005 0.000 1.180 184 W CB 1.094 30.639 29.460 0.142 0.000 1.445 184 W HN 0.731 nan 8.180 nan 0.000 0.573 185 N N 0.539 119.150 118.700 -0.149 0.000 2.384 185 N HA 0.755 5.491 4.740 -0.008 0.000 0.301 185 N C -0.517 174.999 175.510 0.009 0.000 1.133 185 N CA -0.502 52.290 53.050 -0.431 0.000 0.853 185 N CB 2.335 40.296 38.487 -0.878 0.000 1.241 185 N HN 0.765 nan 8.380 nan 0.000 0.502 186 G N -0.992 107.764 108.800 -0.074 0.000 2.537 186 G HA2 0.699 4.654 3.960 -0.008 0.000 0.308 186 G HA3 0.699 4.654 3.960 -0.008 0.000 0.308 186 G C -1.295 173.646 174.900 0.068 0.000 1.237 186 G CA -0.866 44.323 45.100 0.149 0.000 0.968 186 G HN 0.745 nan 8.290 nan 0.000 0.481 187 T N -1.987 112.628 114.554 0.102 0.000 2.886 187 T HA 0.675 5.020 4.350 -0.008 0.000 0.292 187 T C 0.926 175.677 174.700 0.085 0.000 1.012 187 T CA 0.354 62.500 62.100 0.077 0.000 0.982 187 T CB 1.659 70.566 68.868 0.065 0.000 1.018 187 T HN 2.191 nan 8.240 nan 0.000 0.451 188 G N 1.606 110.449 108.800 0.071 0.000 3.079 188 G HA2 -0.349 3.607 3.960 -0.008 0.000 0.214 188 G HA3 -0.349 3.607 3.960 -0.008 0.000 0.214 188 G C 0.895 175.849 174.900 0.090 0.000 1.335 188 G CA 0.489 45.632 45.100 0.072 0.000 0.822 188 G HN 2.007 nan 8.290 nan 0.000 0.545 189 V N 0.230 120.225 119.914 0.134 0.000 3.199 189 V HA 0.273 4.388 4.120 -0.008 0.000 0.327 189 V C 1.439 177.612 176.094 0.132 0.000 1.237 189 V CA 1.702 64.118 62.300 0.193 0.000 1.415 189 V CB -0.696 31.346 31.823 0.364 0.000 1.084 189 V HN 0.309 nan 8.190 nan 0.000 0.416 190 D N 2.366 122.810 120.400 0.074 0.000 2.218 190 D HA -0.159 4.476 4.640 -0.008 0.000 0.204 190 D C 1.699 178.018 176.300 0.032 0.000 0.976 190 D CA 1.872 55.892 54.000 0.034 0.000 0.853 190 D CB -0.072 40.742 40.800 0.023 0.000 0.939 190 D HN 0.898 nan 8.370 nan 0.000 0.481 191 D N -0.809 119.632 120.400 0.069 0.000 2.084 191 D HA -0.191 4.444 4.640 -0.008 0.000 0.194 191 D C 1.840 178.225 176.300 0.143 0.000 0.990 191 D CA 0.716 54.767 54.000 0.085 0.000 0.826 191 D CB -0.707 40.144 40.800 0.085 0.000 0.971 191 D HN 0.315 nan 8.370 nan 0.000 0.453 192 W N 0.194 121.474 121.300 -0.034 0.000 2.525 192 W HA 0.246 4.901 4.660 -0.009 0.000 0.288 192 W C 1.421 177.900 176.519 -0.067 0.000 1.200 192 W CA 0.251 57.568 57.345 -0.046 0.000 1.349 192 W CB -0.188 29.253 29.460 -0.031 0.000 1.102 192 W HN -0.050 nan 8.180 nan 0.000 0.558 193 L N 0.599 121.685 121.223 -0.228 0.000 2.463 193 L HA 0.395 4.730 4.340 -0.008 0.000 0.219 193 L C 1.400 178.111 176.870 -0.264 0.000 1.088 193 L CA 1.416 55.966 54.840 -0.483 0.000 0.849 193 L CB -0.618 41.098 42.059 -0.573 0.000 1.012 193 L HN 0.204 nan 8.230 nan 0.000 0.468 194 G N -1.111 107.608 108.800 -0.134 0.000 2.685 194 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.387 194 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.387 194 G C -0.510 174.346 174.900 -0.073 0.000 1.324 194 G CA -0.388 44.657 45.100 -0.092 0.000 0.878 194 G HN 0.118 nan 8.290 nan 0.000 0.527 195 S N -0.247 115.424 115.700 -0.048 0.000 2.442 195 S HA 0.506 4.971 4.470 -0.008 0.000 0.297 195 S C -0.313 174.285 174.600 -0.004 0.000 1.131 195 S CA -0.363 57.824 58.200 -0.022 0.000 1.092 195 S CB 1.439 64.628 63.200 -0.019 0.000 0.998 195 S HN 0.957 nan 8.310 nan 0.000 0.478 196 Y N 4.161 124.364 120.300 -0.162 0.000 2.569 196 Y HA 0.069 4.614 4.550 -0.007 0.000 0.332 196 Y C 1.272 177.071 175.900 -0.168 0.000 1.120 196 Y CA -0.579 57.395 58.100 -0.211 0.000 1.416 196 Y CB 0.038 38.320 38.460 -0.297 0.000 1.210 196 Y HN 0.819 nan 8.280 nan 0.000 0.528 197 N N 3.427 121.832 118.700 -0.491 0.000 2.449 197 N HA 0.161 4.896 4.740 -0.008 0.000 0.191 197 N C 1.135 176.272 175.510 -0.621 0.000 1.161 197 N CA 0.384 53.164 53.050 -0.450 0.000 0.863 197 N CB 0.157 38.480 38.487 -0.273 0.000 0.980 197 N HN 0.942 nan 8.380 nan 0.000 0.458 198 G N -0.430 107.545 108.800 -1.376 0.000 2.176 198 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.253 198 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.253 198 G C 0.269 174.810 174.900 -0.598 0.000 0.979 198 G CA -0.012 44.556 45.100 -0.887 0.000 0.641 198 G HN 0.748 nan 8.290 nan 0.000 0.530 199 A N 0.744 123.170 122.820 -0.658 0.000 2.477 199 A HA 0.572 4.887 4.320 -0.008 0.000 0.246 199 A C 0.572 178.159 177.584 0.005 0.000 1.078 199 A CA 0.914 52.833 52.037 -0.197 0.000 0.770 199 A CB 0.103 19.010 19.000 -0.154 0.000 1.011 199 A HN 1.693 nan 8.150 nan 0.000 0.494 200 N N 1.718 120.458 118.700 0.065 0.000 3.127 200 N HA 0.459 5.194 4.740 -0.008 0.000 0.239 200 N C -3.606 171.928 175.510 0.040 0.000 1.407 200 N CA -1.149 51.946 53.050 0.075 0.000 0.891 200 N CB 0.788 39.396 38.487 0.202 0.000 1.447 200 N HN 0.278 nan 8.380 nan 0.000 0.507 201 P HA 0.481 nan 4.420 nan 0.000 0.282 201 P C -0.660 176.463 177.300 -0.294 0.000 1.249 201 P CA -0.419 62.571 63.100 -0.182 0.000 0.806 201 P CB 0.979 32.541 31.700 -0.229 0.000 0.984 202 L N 2.324 123.296 121.223 -0.418 0.000 2.322 202 L HA 0.608 4.943 4.340 -0.008 0.000 0.269 202 L C -0.786 175.765 176.870 -0.531 0.000 1.012 202 L CA -0.866 53.791 54.840 -0.305 0.000 0.815 202 L CB 1.162 43.133 42.059 -0.146 0.000 1.295 202 L HN 0.374 nan 8.230 nan 0.000 0.438 203 Y N -0.087 120.208 120.300 -0.008 0.000 2.519 203 Y HA 0.643 5.188 4.550 -0.008 0.000 0.336 203 Y C -0.273 175.602 175.900 -0.042 0.000 1.089 203 Y CA -0.911 57.187 58.100 -0.004 0.000 1.025 203 Y CB 1.975 40.435 38.460 -0.000 0.000 1.318 203 Y HN 0.547 nan 8.280 nan 0.000 0.452 204 A N 1.873 124.771 122.820 0.130 0.000 2.304 204 A HA 0.754 5.069 4.320 -0.008 0.000 0.323 204 A C -0.824 176.733 177.584 -0.045 0.000 1.195 204 A CA -0.726 51.288 52.037 -0.037 0.000 0.826 204 A CB 0.755 19.725 19.000 -0.050 0.000 1.184 204 A HN 0.776 nan 8.150 nan 0.000 0.496 205 E N 0.516 120.619 120.200 -0.161 0.000 2.216 205 E HA 0.501 4.846 4.350 -0.008 0.000 0.279 205 E C -1.744 174.727 176.600 -0.215 0.000 0.997 205 E CA 0.099 56.475 56.400 -0.040 0.000 0.817 205 E CB 1.208 31.017 29.700 0.182 0.000 1.096 205 E HN 0.570 nan 8.360 nan 0.000 0.393 206 Y N 1.750 122.056 120.300 0.009 0.000 2.326 206 Y HA 0.141 4.688 4.550 -0.006 0.000 0.329 206 Y C 0.536 176.336 175.900 -0.167 0.000 0.973 206 Y CA -0.707 57.356 58.100 -0.062 0.000 1.162 206 Y CB 1.435 39.772 38.460 -0.205 0.000 1.147 206 Y HN 0.584 nan 8.280 nan 0.000 0.456 207 D N 3.460 123.797 120.400 -0.105 0.000 2.107 207 D HA -0.054 4.581 4.640 -0.008 0.000 0.204 207 D C -0.035 176.407 176.300 0.237 0.000 0.978 207 D CA 1.549 55.414 54.000 -0.225 0.000 0.852 207 D CB 0.347 40.769 40.800 -0.630 0.000 1.008 207 D HN 0.570 nan 8.370 nan 0.000 0.458 208 W N -1.066 120.399 121.300 0.275 0.000 3.025 208 W HA 0.582 5.237 4.660 -0.009 0.000 0.343 208 W C -1.781 174.889 176.519 0.252 0.000 1.246 208 W CA -0.890 56.590 57.345 0.226 0.000 1.178 208 W CB 0.562 30.096 29.460 0.123 0.000 1.463 208 W HN -0.331 nan 8.180 nan 0.000 0.578 209 V N 1.715 121.887 119.914 0.430 0.000 2.841 209 V HA 0.540 4.655 4.120 -0.008 0.000 0.310 209 V C -0.599 175.781 176.094 0.476 0.000 1.090 209 V CA -0.931 61.603 62.300 0.390 0.000 0.930 209 V CB 1.940 34.103 31.823 0.566 0.000 1.014 209 V HN 0.511 nan 8.190 nan 0.000 0.425 210 K N 2.961 123.571 120.400 0.349 0.000 2.482 210 K HA 0.534 4.849 4.320 -0.008 0.000 0.251 210 K C -2.295 174.134 176.600 -0.286 0.000 0.936 210 K CA -0.661 55.613 56.287 -0.023 0.000 0.791 210 K CB 2.483 35.193 32.500 0.351 0.000 1.213 210 K HN 0.719 nan 8.250 nan 0.000 0.428 211 Y N 2.038 121.778 120.300 -0.933 0.000 2.331 211 Y HA 0.361 4.908 4.550 -0.005 0.000 0.334 211 Y C -1.217 174.405 175.900 -0.463 0.000 0.960 211 Y CA -0.379 57.311 58.100 -0.684 0.000 1.130 211 Y CB 1.790 39.830 38.460 -0.700 0.000 1.164 211 Y HN 0.437 nan 8.280 nan 0.000 0.458 212 T N 5.353 119.387 114.554 -0.866 0.000 2.801 212 T HA 0.295 4.640 4.350 -0.008 0.000 0.306 212 T C -0.044 174.038 174.700 -1.030 0.000 1.020 212 T CA -0.644 61.021 62.100 -0.726 0.000 0.948 212 T CB 0.047 68.677 68.868 -0.397 0.000 0.962 212 T HN 0.733 nan 8.240 nan 0.000 0.465 213 S N 4.003 119.117 115.700 -0.976 0.000 2.580 213 S HA 0.208 4.673 4.470 -0.008 0.000 0.266 213 S C 0.442 174.887 174.600 -0.258 0.000 1.354 213 S CA -0.659 57.213 58.200 -0.546 0.000 1.008 213 S CB 0.320 63.470 63.200 -0.083 0.000 0.898 213 S HN 0.557 nan 8.310 nan 0.000 0.555 214 N N 0.000 118.627 118.700 -0.121 0.000 1.763 214 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 214 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 214 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 214 N HN 0.000 nan 8.380 nan 0.000 0.667