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 1clz_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLKV ScVTSGFTFS DYYMYWVRQT PEKRLEWVAY DATA SEQUENCE IQGGDITDYP DTVKGRFTIS RDNAKNSLYL QLKSEDTAMY YcARGLDDGF DATA SEQUENCE AYWGQGTLVT VSVXTTTAPS VYPLVPGCSD XXTSGSSVTL GcLVKGYFPE DATA SEQUENCE PVTVXKWXXX XNYGALSSGX VRTVSSVLQS XXGFYSLSSL VTVPSSXTWP DATA SEQUENCE XSQTVIXcNV AHPASKTELI KRIXXXXXEP R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.432 56.400 0.054 0.000 0.976 1 E CB 0.000 29.737 29.700 0.062 0.000 0.812 2 V N 0.773 120.711 119.914 0.040 0.000 2.740 2 V HA 0.698 4.818 4.120 0.000 0.000 0.303 2 V C -0.126 176.044 176.094 0.126 0.000 1.054 2 V CA 0.463 62.812 62.300 0.082 0.000 1.106 2 V CB 0.352 32.011 31.823 -0.273 0.000 0.957 2 V HN 0.911 nan 8.190 nan 0.000 0.486 3 N N 3.837 122.642 118.700 0.176 0.000 2.455 3 N HA 0.878 5.618 4.740 0.000 0.000 0.278 3 N C -1.762 173.835 175.510 0.145 0.000 1.291 3 N CA -0.686 52.442 53.050 0.130 0.000 0.780 3 N CB 1.876 40.406 38.487 0.071 0.000 1.520 3 N HN 0.662 nan 8.380 nan 0.000 0.486 4 L N 0.687 121.973 121.223 0.106 0.000 2.680 4 L HA 0.361 4.701 4.340 0.000 0.000 0.260 4 L C -1.576 175.326 176.870 0.054 0.000 0.975 4 L CA -0.448 54.434 54.840 0.070 0.000 0.920 4 L CB 1.756 43.874 42.059 0.098 0.000 1.234 4 L HN 0.345 nan 8.230 nan 0.000 0.429 5 V N 1.636 121.557 119.914 0.010 0.000 2.357 5 V HA 0.496 4.616 4.120 0.000 0.000 0.284 5 V C 0.149 176.249 176.094 0.009 0.000 1.018 5 V CA -0.771 61.538 62.300 0.015 0.000 0.841 5 V CB 1.571 33.393 31.823 -0.003 0.000 0.991 5 V HN 0.576 nan 8.190 nan 0.000 0.437 6 E N 2.188 122.413 120.200 0.043 0.000 2.349 6 E HA 0.655 5.005 4.350 0.000 0.000 0.265 6 E C -0.290 176.336 176.600 0.044 0.000 1.064 6 E CA 0.034 56.486 56.400 0.087 0.000 0.886 6 E CB 1.258 31.048 29.700 0.151 0.000 1.036 6 E HN 0.713 nan 8.360 nan 0.000 0.413 7 S N 0.133 115.860 115.700 0.044 0.000 2.595 7 S HA 0.843 5.313 4.470 0.000 0.000 0.281 7 S C 0.012 174.601 174.600 -0.019 0.000 1.117 7 S CA -0.220 57.978 58.200 -0.002 0.000 0.873 7 S CB 1.844 65.031 63.200 -0.022 0.000 1.108 7 S HN 0.830 nan 8.310 nan 0.000 0.477 8 G N 0.671 109.447 108.800 -0.039 0.000 2.516 8 G HA2 0.401 4.361 3.960 0.000 0.000 0.220 8 G HA3 0.401 4.361 3.960 0.000 0.000 0.220 8 G C 0.275 175.133 174.900 -0.071 0.000 1.165 8 G CA -0.011 45.051 45.100 -0.063 0.000 1.013 8 G HN 2.223 nan 8.290 nan 0.000 0.590 9 G N -1.214 107.530 108.800 -0.093 0.000 2.797 9 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 9 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 9 G C 1.212 176.066 174.900 -0.076 0.000 1.452 9 G CA 0.725 45.778 45.100 -0.078 0.000 0.986 9 G HN 3.136 nan 8.290 nan 0.000 0.595 10 G N -0.153 108.607 108.800 -0.067 0.000 2.334 10 G HA2 0.497 4.457 3.960 0.000 0.000 0.249 10 G HA3 0.497 4.457 3.960 0.000 0.000 0.249 10 G C -0.860 174.021 174.900 -0.032 0.000 1.327 10 G CA -0.059 45.002 45.100 -0.064 0.000 0.979 10 G HN 1.863 nan 8.290 nan 0.000 0.471 11 L N 0.513 121.738 121.223 0.003 0.000 2.309 11 L HA 0.797 5.137 4.340 0.000 0.000 0.282 11 L C -0.416 176.473 176.870 0.033 0.000 1.036 11 L CA -0.881 53.988 54.840 0.048 0.000 0.806 11 L CB 1.612 43.752 42.059 0.134 0.000 1.220 11 L HN 0.538 nan 8.230 nan 0.000 0.429 12 V N 3.695 123.628 119.914 0.032 0.000 2.789 12 V HA 0.374 4.494 4.120 0.000 0.000 0.311 12 V C -0.535 175.580 176.094 0.036 0.000 1.073 12 V CA -0.790 61.519 62.300 0.014 0.000 0.921 12 V CB 1.759 33.572 31.823 -0.017 0.000 1.009 12 V HN 0.866 nan 8.190 nan 0.000 0.426 13 Q N 4.188 124.005 119.800 0.029 0.000 2.312 13 Q HA 0.541 4.881 4.340 0.000 0.000 0.236 13 Q C -2.696 173.321 176.000 0.029 0.000 0.965 13 Q CA -1.732 54.091 55.803 0.034 0.000 0.894 13 Q CB 0.552 29.304 28.738 0.024 0.000 1.225 13 Q HN 0.446 nan 8.270 nan 0.000 0.478 14 P HA 0.075 nan 4.420 nan 0.000 0.268 14 P C 0.355 177.668 177.300 0.021 0.000 1.204 14 P CA 1.267 64.385 63.100 0.030 0.000 0.768 14 P CB 0.744 32.461 31.700 0.029 0.000 0.842 15 G N 1.722 110.535 108.800 0.022 0.000 2.241 15 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 15 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 15 G C 0.712 175.617 174.900 0.009 0.000 0.998 15 G CA -0.069 45.039 45.100 0.014 0.000 0.621 15 G HN 0.868 nan 8.290 nan 0.000 0.519 16 G N -0.281 108.523 108.800 0.007 0.000 2.525 16 G HA2 0.578 4.538 3.960 0.000 0.000 0.276 16 G HA3 0.578 4.538 3.960 0.000 0.000 0.276 16 G C 0.073 174.962 174.900 -0.019 0.000 1.388 16 G CA 0.898 45.994 45.100 -0.006 0.000 1.050 16 G HN 1.131 nan 8.290 nan 0.000 0.520 17 S N -1.785 113.891 115.700 -0.040 0.000 2.595 17 S HA 0.705 5.175 4.470 0.000 0.000 0.281 17 S C -1.270 173.267 174.600 -0.104 0.000 1.117 17 S CA -0.380 57.776 58.200 -0.072 0.000 0.873 17 S CB 1.952 65.115 63.200 -0.062 0.000 1.108 17 S HN 0.653 nan 8.310 nan 0.000 0.477 18 L N 1.439 122.562 121.223 -0.167 0.000 2.540 18 L HA 0.683 5.023 4.340 0.000 0.000 0.256 18 L C -1.777 174.950 176.870 -0.238 0.000 1.001 18 L CA -0.322 54.402 54.840 -0.193 0.000 0.843 18 L CB 2.030 43.945 42.059 -0.240 0.000 1.436 18 L HN 0.693 nan 8.230 nan 0.000 0.410 19 K N 2.732 123.016 120.400 -0.193 0.000 2.668 19 K HA 0.645 4.965 4.320 0.000 0.000 0.246 19 K C -1.321 175.192 176.600 -0.145 0.000 0.976 19 K CA -0.651 55.537 56.287 -0.165 0.000 0.902 19 K CB 1.329 33.794 32.500 -0.058 0.000 1.172 19 K HN 0.538 nan 8.250 nan 0.000 0.452 20 V N 0.480 120.237 119.914 -0.263 0.000 2.997 20 V HA 0.745 4.865 4.120 0.000 0.000 0.311 20 V C -0.201 175.850 176.094 -0.072 0.000 1.066 20 V CA -0.337 61.837 62.300 -0.210 0.000 1.039 20 V CB 1.436 33.034 31.823 -0.375 0.000 1.081 20 V HN 0.788 nan 8.190 nan 0.000 0.467 21 S N 0.257 115.968 115.700 0.018 0.000 2.697 21 S HA 0.723 5.193 4.470 0.000 0.000 0.289 21 S C -0.641 174.013 174.600 0.089 0.000 1.149 21 S CA -0.268 57.899 58.200 -0.055 0.000 0.850 21 S CB 1.448 64.469 63.200 -0.299 0.000 1.151 21 S HN 1.987 nan 8.310 nan 0.000 0.491 22 c N 1.653 120.206 118.600 -0.078 0.000 3.171 22 c HA 0.535 5.105 4.570 0.000 0.000 0.336 22 c C -0.862 173.095 174.090 -0.222 0.000 1.035 22 c CA -0.427 55.845 56.329 -0.095 0.000 1.361 22 c CB -0.901 41.515 42.510 -0.157 0.000 1.804 22 c HN 0.755 nan 8.230 nan 0.000 0.535 23 V N 5.904 125.697 119.914 -0.200 0.000 2.425 23 V HA 0.219 4.339 4.120 0.000 0.000 0.276 23 V C 1.202 177.146 176.094 -0.251 0.000 1.017 23 V CA 0.922 63.073 62.300 -0.248 0.000 1.062 23 V CB 0.634 32.360 31.823 -0.163 0.000 0.997 23 V HN 0.899 nan 8.190 nan 0.000 0.476 24 T N 4.354 118.654 114.554 -0.424 0.000 2.904 24 T HA 0.498 4.848 4.350 0.000 0.000 0.290 24 T C 0.140 174.648 174.700 -0.321 0.000 1.018 24 T CA 0.023 61.899 62.100 -0.373 0.000 1.075 24 T CB 1.319 69.780 68.868 -0.679 0.000 0.986 24 T HN 0.829 nan 8.240 nan 0.000 0.523 25 S N -0.285 115.308 115.700 -0.179 0.000 2.588 25 S HA 0.594 5.064 4.470 0.000 0.000 0.269 25 S C 0.775 175.389 174.600 0.024 0.000 1.157 25 S CA 0.445 58.574 58.200 -0.119 0.000 0.824 25 S CB 1.068 64.236 63.200 -0.053 0.000 1.126 25 S HN 1.231 nan 8.310 nan 0.000 0.464 26 G N 1.103 109.916 108.800 0.021 0.000 2.417 26 G HA2 -0.199 3.761 3.960 0.000 0.000 0.233 26 G HA3 -0.199 3.761 3.960 0.000 0.000 0.233 26 G C -0.038 174.968 174.900 0.176 0.000 1.103 26 G CA 0.866 46.032 45.100 0.110 0.000 0.647 26 G HN 1.707 nan 8.290 nan 0.000 0.512 27 F N 0.051 119.975 119.950 -0.043 0.000 2.640 27 F HA 0.753 5.280 4.527 0.000 0.000 0.324 27 F C 0.345 176.204 175.800 0.098 0.000 1.077 27 F CA -0.913 57.090 58.000 0.005 0.000 0.965 27 F CB 0.592 39.546 39.000 -0.075 0.000 1.351 27 F HN 0.306 nan 8.300 nan 0.000 0.487 28 T N 0.380 115.044 114.554 0.183 0.000 2.978 28 T HA 0.089 4.439 4.350 0.000 0.000 0.278 28 T C 0.834 175.643 174.700 0.182 0.000 0.945 28 T CA -0.256 61.915 62.100 0.118 0.000 1.070 28 T CB -0.793 68.164 68.868 0.149 0.000 0.948 28 T HN 0.588 nan 8.240 nan 0.000 0.617 29 F N 3.992 123.788 119.950 -0.257 0.000 2.063 29 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 29 F C 2.355 178.188 175.800 0.055 0.000 1.105 29 F CA 2.188 60.082 58.000 -0.177 0.000 1.215 29 F CB -0.881 37.980 39.000 -0.231 0.000 0.972 29 F HN 0.642 nan 8.300 nan 0.000 0.483 30 S N -1.309 114.365 115.700 -0.042 0.000 2.727 30 S HA -0.059 4.411 4.470 0.000 0.000 0.226 30 S C 0.951 175.486 174.600 -0.109 0.000 0.963 30 S CA 0.982 59.089 58.200 -0.156 0.000 0.950 30 S CB -0.538 62.614 63.200 -0.079 0.000 0.779 30 S HN 0.432 nan 8.310 nan 0.000 0.532 31 D N -0.658 119.714 120.400 -0.047 0.000 2.433 31 D HA 0.293 4.933 4.640 0.000 0.000 0.211 31 D C -0.749 175.338 176.300 -0.355 0.000 1.114 31 D CA 0.119 54.001 54.000 -0.197 0.000 0.837 31 D CB 0.406 41.045 40.800 -0.268 0.000 0.984 31 D HN 0.476 nan 8.370 nan 0.000 0.505 32 Y N -0.801 119.535 120.300 0.060 0.000 2.570 32 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 32 Y C -0.362 175.577 175.900 0.064 0.000 1.014 32 Y CA -1.318 56.847 58.100 0.109 0.000 1.063 32 Y CB 0.809 39.365 38.460 0.162 0.000 1.272 32 Y HN -0.231 nan 8.280 nan 0.000 0.477 33 Y N 1.964 122.288 120.300 0.040 0.000 2.397 33 Y HA 0.236 4.786 4.550 0.000 0.000 0.335 33 Y C 0.210 176.024 175.900 -0.144 0.000 1.213 33 Y CA -0.104 57.919 58.100 -0.128 0.000 1.391 33 Y CB 0.531 38.822 38.460 -0.281 0.000 1.293 33 Y HN 0.356 nan 8.280 nan 0.000 0.557 34 M N 2.578 122.133 119.600 -0.075 0.000 2.705 34 M HA 0.402 4.882 4.480 0.000 0.000 0.311 34 M C -1.229 174.981 176.300 -0.150 0.000 1.214 34 M CA -1.019 54.276 55.300 -0.008 0.000 0.920 34 M CB 1.744 34.407 32.600 0.105 0.000 1.687 34 M HN 0.601 nan 8.290 nan 0.000 0.481 35 Y N -1.571 118.809 120.300 0.133 0.000 2.669 35 Y HA 0.551 5.101 4.550 0.000 0.000 0.335 35 Y C -1.338 174.505 175.900 -0.096 0.000 1.116 35 Y CA -0.632 57.592 58.100 0.207 0.000 1.081 35 Y CB 1.839 40.565 38.460 0.443 0.000 1.297 35 Y HN 0.642 nan 8.280 nan 0.000 0.484 36 W N 0.700 122.209 121.300 0.348 0.000 3.042 36 W HA 0.736 5.396 4.660 -0.000 0.000 0.337 36 W C -1.812 174.778 176.519 0.118 0.000 1.086 36 W CA -0.624 56.842 57.345 0.201 0.000 1.236 36 W CB 2.021 31.584 29.460 0.171 0.000 1.381 36 W HN 0.168 nan 8.180 nan 0.000 0.472 37 V N 3.987 124.111 119.914 0.351 0.000 2.789 37 V HA 0.619 4.739 4.120 0.000 0.000 0.311 37 V C -0.399 175.859 176.094 0.272 0.000 1.073 37 V CA -1.264 61.131 62.300 0.158 0.000 0.921 37 V CB 2.088 33.779 31.823 -0.221 0.000 1.009 37 V HN 0.558 nan 8.190 nan 0.000 0.426 38 R N 2.875 123.449 120.500 0.123 0.000 2.803 38 R HA 0.787 5.127 4.340 0.000 0.000 0.276 38 R C -0.993 175.314 176.300 0.012 0.000 0.978 38 R CA -0.856 55.177 56.100 -0.113 0.000 0.939 38 R CB 2.309 32.298 30.300 -0.519 0.000 1.179 38 R HN 0.680 nan 8.270 nan 0.000 0.472 39 Q N 2.204 122.009 119.800 0.008 0.000 2.339 39 Q HA 0.228 4.568 4.340 0.000 0.000 0.268 39 Q C -0.966 175.027 176.000 -0.011 0.000 1.027 39 Q CA -0.669 55.169 55.803 0.057 0.000 0.759 39 Q CB 1.920 30.754 28.738 0.159 0.000 1.244 39 Q HN 0.839 nan 8.270 nan 0.000 0.464 40 T N 1.178 115.729 114.554 -0.004 0.000 2.868 40 T HA 0.271 4.621 4.350 0.000 0.000 0.292 40 T C -1.860 172.847 174.700 0.011 0.000 1.028 40 T CA -1.493 60.606 62.100 -0.002 0.000 1.059 40 T CB 0.807 69.685 68.868 0.016 0.000 0.991 40 T HN 0.423 nan 8.240 nan 0.000 0.531 41 P HA -0.170 nan 4.420 nan 0.000 0.219 41 P C 0.469 177.782 177.300 0.023 0.000 1.149 41 P CA 1.236 64.348 63.100 0.021 0.000 0.835 41 P CB -0.106 31.615 31.700 0.034 0.000 0.778 42 E N -1.019 119.195 120.200 0.023 0.000 2.368 42 E HA 0.070 4.420 4.350 0.000 0.000 0.188 42 E C 0.439 177.049 176.600 0.016 0.000 1.061 42 E CA -0.138 56.275 56.400 0.021 0.000 0.933 42 E CB -0.495 29.220 29.700 0.024 0.000 1.091 42 E HN -0.023 nan 8.360 nan 0.000 0.458 43 K N -0.286 120.123 120.400 0.014 0.000 3.193 43 K HA -0.241 4.079 4.320 0.000 0.000 0.294 43 K C -0.074 176.533 176.600 0.011 0.000 1.185 43 K CA 0.517 56.810 56.287 0.009 0.000 0.866 43 K CB -1.383 31.115 32.500 -0.003 0.000 1.227 43 K HN 0.133 nan 8.250 nan 0.000 0.467 44 R N 1.262 121.775 120.500 0.021 0.000 2.316 44 R HA 0.225 4.565 4.340 0.000 0.000 0.314 44 R C -0.170 176.155 176.300 0.042 0.000 1.069 44 R CA -0.406 55.712 56.100 0.031 0.000 0.959 44 R CB 0.175 30.496 30.300 0.035 0.000 0.987 44 R HN 0.041 nan 8.270 nan 0.000 0.446 45 L N 3.728 124.982 121.223 0.052 0.000 2.326 45 L HA 0.351 4.691 4.340 0.000 0.000 0.278 45 L C -0.149 176.788 176.870 0.112 0.000 1.092 45 L CA 0.462 55.349 54.840 0.078 0.000 0.810 45 L CB 1.029 43.133 42.059 0.076 0.000 1.153 45 L HN 0.674 nan 8.230 nan 0.000 0.439 46 E N 2.783 123.060 120.200 0.129 0.000 2.275 46 E HA 0.111 4.461 4.350 0.000 0.000 0.270 46 E C -1.755 174.989 176.600 0.239 0.000 0.882 46 E CA -0.742 55.764 56.400 0.177 0.000 0.758 46 E CB 1.622 31.404 29.700 0.136 0.000 1.195 46 E HN 0.530 nan 8.360 nan 0.000 0.419 47 W N 4.287 125.669 121.300 0.137 0.000 2.238 47 W HA 0.215 4.875 4.660 -0.000 0.000 0.321 47 W C -0.302 176.365 176.519 0.246 0.000 1.293 47 W CA 0.041 57.501 57.345 0.193 0.000 1.204 47 W CB 0.775 30.405 29.460 0.282 0.000 1.167 47 W HN 0.333 nan 8.180 nan 0.000 0.553 48 V N 4.747 124.515 119.914 -0.243 0.000 3.151 48 V HA 0.474 4.594 4.120 0.000 0.000 0.241 48 V C 0.744 176.499 176.094 -0.565 0.000 1.173 48 V CA 1.047 63.219 62.300 -0.213 0.000 1.154 48 V CB -0.180 31.782 31.823 0.231 0.000 0.898 48 V HN 0.783 nan 8.190 nan 0.000 0.473 49 A N -0.564 121.820 122.820 -0.727 0.000 2.511 49 A HA 0.761 5.081 4.320 0.000 0.000 0.293 49 A C -2.035 175.571 177.584 0.037 0.000 1.098 49 A CA -0.194 51.455 52.037 -0.646 0.000 0.643 49 A CB 1.361 20.120 19.000 -0.402 0.000 1.302 49 A HN 0.769 nan 8.150 nan 0.000 0.446 50 Y N -1.621 118.691 120.300 0.020 0.000 2.604 50 Y HA 0.841 5.391 4.550 -0.000 0.000 0.331 50 Y C -1.190 174.696 175.900 -0.023 0.000 1.158 50 Y CA -1.181 56.983 58.100 0.107 0.000 1.056 50 Y CB 0.341 39.009 38.460 0.346 0.000 1.330 50 Y HN 1.144 nan 8.280 nan 0.000 0.457 51 I N 0.716 121.430 120.570 0.240 0.000 3.600 51 I HA 0.344 4.514 4.170 0.000 0.000 0.302 51 I C 0.175 176.051 176.117 -0.403 0.000 1.175 51 I CA -1.017 60.285 61.300 0.002 0.000 1.059 51 I CB 2.290 40.267 38.000 -0.038 0.000 1.359 51 I HN 0.786 nan 8.210 nan 0.000 0.468 52 Q N 0.444 119.975 119.800 -0.448 0.000 2.163 52 Q HA 0.137 4.477 4.340 0.000 0.000 0.198 52 Q C 1.517 177.386 176.000 -0.219 0.000 0.954 52 Q CA 1.664 57.303 55.803 -0.274 0.000 0.851 52 Q CB -0.176 28.455 28.738 -0.178 0.000 0.928 52 Q HN 0.834 nan 8.270 nan 0.000 0.459 53 G N -0.870 107.820 108.800 -0.183 0.000 2.494 53 G HA2 0.208 4.168 3.960 0.000 0.000 0.216 53 G HA3 0.208 4.168 3.960 0.000 0.000 0.216 53 G C 0.867 175.702 174.900 -0.108 0.000 1.140 53 G CA 0.340 45.368 45.100 -0.120 0.000 0.801 53 G HN 0.524 nan 8.290 nan 0.000 0.536 54 G N -0.028 108.688 108.800 -0.140 0.000 2.142 54 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 54 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 54 G C 0.509 175.377 174.900 -0.053 0.000 1.015 54 G CA 0.805 45.848 45.100 -0.094 0.000 0.716 54 G HN 0.509 nan 8.290 nan 0.000 0.508 55 D N -0.698 119.668 120.400 -0.057 0.000 2.394 55 D HA 0.225 4.865 4.640 0.000 0.000 0.226 55 D C 1.268 177.570 176.300 0.002 0.000 0.990 55 D CA 0.303 54.291 54.000 -0.019 0.000 0.902 55 D CB 0.181 40.972 40.800 -0.016 0.000 1.038 55 D HN 0.499 nan 8.370 nan 0.000 0.499 56 I N 1.342 121.911 120.570 -0.001 0.000 2.321 56 I HA 0.333 4.503 4.170 0.000 0.000 0.291 56 I C -0.275 175.893 176.117 0.085 0.000 0.998 56 I CA -0.419 60.925 61.300 0.074 0.000 1.227 56 I CB 1.584 39.675 38.000 0.151 0.000 1.368 56 I HN -0.057 nan 8.210 nan 0.000 0.466 57 T N 0.747 115.309 114.554 0.013 0.000 2.868 57 T HA 0.596 4.946 4.350 0.000 0.000 0.306 57 T C -1.231 173.251 174.700 -0.363 0.000 1.224 57 T CA -0.787 61.177 62.100 -0.226 0.000 1.012 57 T CB 2.919 71.676 68.868 -0.186 0.000 1.221 57 T HN 0.450 nan 8.240 nan 0.000 0.499 58 D N -0.508 119.433 120.400 -0.764 0.000 2.609 58 D HA 0.615 5.255 4.640 0.000 0.000 0.239 58 D C -1.727 174.329 176.300 -0.407 0.000 1.229 58 D CA -0.213 53.591 54.000 -0.327 0.000 0.808 58 D CB 2.185 42.905 40.800 -0.133 0.000 1.448 58 D HN 0.616 nan 8.370 nan 0.000 0.433 59 Y N -0.566 119.680 120.300 -0.090 0.000 2.644 59 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 59 Y C -2.129 173.749 175.900 -0.037 0.000 1.119 59 Y CA -1.714 56.210 58.100 -0.294 0.000 1.060 59 Y CB 1.390 39.729 38.460 -0.202 0.000 1.294 59 Y HN 0.078 nan 8.280 nan 0.000 0.472 60 P HA 0.255 nan 4.420 nan 0.000 0.281 60 P C -0.084 177.272 177.300 0.094 0.000 1.264 60 P CA -0.366 62.871 63.100 0.229 0.000 0.824 60 P CB 1.069 32.912 31.700 0.239 0.000 1.092 61 D N -0.351 120.101 120.400 0.086 0.000 2.265 61 D HA -0.120 4.520 4.640 0.000 0.000 0.208 61 D C 1.520 177.795 176.300 -0.041 0.000 0.977 61 D CA 1.678 55.690 54.000 0.019 0.000 0.871 61 D CB -0.555 40.265 40.800 0.033 0.000 0.925 61 D HN 0.485 nan 8.370 nan 0.000 0.485 62 T N -2.652 111.878 114.554 -0.040 0.000 3.118 62 T HA 0.041 4.391 4.350 0.000 0.000 0.260 62 T C 1.706 176.261 174.700 -0.242 0.000 1.139 62 T CA 0.345 62.388 62.100 -0.094 0.000 1.085 62 T CB 0.278 69.122 68.868 -0.041 0.000 0.934 62 T HN -0.020 nan 8.240 nan 0.000 0.518 63 V N -0.884 118.860 119.914 -0.283 0.000 3.305 63 V HA 0.308 4.428 4.120 0.000 0.000 0.247 63 V C 0.841 176.630 176.094 -0.508 0.000 1.426 63 V CA -0.493 61.469 62.300 -0.563 0.000 1.162 63 V CB 0.356 31.906 31.823 -0.455 0.000 0.961 63 V HN 0.308 nan 8.190 nan 0.000 0.449 64 K N 0.990 121.191 120.400 -0.333 0.000 2.511 64 K HA 0.231 4.551 4.320 0.000 0.000 0.280 64 K C 1.252 177.656 176.600 -0.328 0.000 1.008 64 K CA 1.323 57.379 56.287 -0.385 0.000 1.050 64 K CB 0.222 32.634 32.500 -0.147 0.000 0.889 64 K HN 0.463 nan 8.250 nan 0.000 0.484 65 G N 4.300 112.879 108.800 -0.368 0.000 2.659 65 G HA2 -0.306 3.654 3.960 0.000 0.000 0.212 65 G HA3 -0.306 3.654 3.960 0.000 0.000 0.212 65 G C 1.029 175.818 174.900 -0.185 0.000 1.226 65 G CA 0.255 45.223 45.100 -0.220 0.000 0.739 65 G HN 0.680 nan 8.290 nan 0.000 0.528 66 R N -0.487 119.894 120.500 -0.199 0.000 2.112 66 R HA 0.315 4.655 4.340 0.000 0.000 0.216 66 R C 0.470 176.883 176.300 0.190 0.000 1.080 66 R CA 0.736 56.811 56.100 -0.041 0.000 0.996 66 R CB 0.011 30.272 30.300 -0.065 0.000 0.902 66 R HN 0.299 nan 8.270 nan 0.000 0.449 67 F N 0.712 120.501 119.950 -0.268 0.000 2.422 67 F HA 0.356 4.883 4.527 -0.000 0.000 0.333 67 F C 0.236 175.896 175.800 -0.232 0.000 1.095 67 F CA -1.162 56.713 58.000 -0.209 0.000 1.038 67 F CB 1.769 40.700 39.000 -0.115 0.000 1.156 67 F HN -0.292 nan 8.300 nan 0.000 0.483 68 T N 4.504 119.140 114.554 0.136 0.000 2.906 68 T HA 0.399 4.749 4.350 0.000 0.000 0.302 68 T C -0.484 174.342 174.700 0.209 0.000 1.002 68 T CA -0.373 61.841 62.100 0.190 0.000 0.988 68 T CB 1.098 70.003 68.868 0.062 0.000 0.972 68 T HN 0.492 nan 8.240 nan 0.000 0.447 69 I N 4.267 125.027 120.570 0.315 0.000 2.331 69 I HA 0.566 4.736 4.170 0.000 0.000 0.292 69 I C 0.094 176.324 176.117 0.189 0.000 0.998 69 I CA -0.077 61.355 61.300 0.220 0.000 1.267 69 I CB 0.582 38.701 38.000 0.198 0.000 1.386 69 I HN 0.722 nan 8.210 nan 0.000 0.476 70 S N 7.794 123.628 115.700 0.224 0.000 2.671 70 S HA 0.713 5.183 4.470 0.000 0.000 0.299 70 S C -0.624 174.159 174.600 0.304 0.000 1.116 70 S CA -0.927 57.379 58.200 0.176 0.000 0.912 70 S CB 2.413 65.650 63.200 0.063 0.000 1.130 70 S HN 0.833 nan 8.310 nan 0.000 0.501 71 R N 0.137 120.781 120.500 0.241 0.000 2.808 71 R HA 0.488 4.828 4.340 0.000 0.000 0.272 71 R C -2.312 174.171 176.300 0.306 0.000 0.995 71 R CA -0.447 55.851 56.100 0.330 0.000 0.917 71 R CB 1.966 32.334 30.300 0.114 0.000 1.217 71 R HN 0.794 nan 8.270 nan 0.000 0.471 72 D N 2.195 122.870 120.400 0.460 0.000 2.402 72 D HA 0.200 4.840 4.640 0.000 0.000 0.252 72 D C -0.457 176.082 176.300 0.398 0.000 1.294 72 D CA -0.416 53.788 54.000 0.340 0.000 0.948 72 D CB 1.324 42.339 40.800 0.359 0.000 1.202 72 D HN 0.533 nan 8.370 nan 0.000 0.561 73 N N 1.932 120.785 118.700 0.255 0.000 2.331 73 N HA -0.057 4.683 4.740 0.000 0.000 0.180 73 N C 1.603 177.222 175.510 0.181 0.000 1.019 73 N CA 0.721 53.926 53.050 0.259 0.000 0.881 73 N CB 0.092 38.624 38.487 0.075 0.000 0.972 73 N HN 0.495 nan 8.380 nan 0.000 0.435 74 A N 0.552 123.443 122.820 0.119 0.000 2.014 74 A HA -0.006 4.314 4.320 0.000 0.000 0.218 74 A C 1.731 179.351 177.584 0.060 0.000 1.163 74 A CA 1.175 53.255 52.037 0.072 0.000 0.652 74 A CB -0.056 18.975 19.000 0.052 0.000 0.808 74 A HN 0.129 nan 8.150 nan 0.000 0.449 75 K N -0.172 120.277 120.400 0.082 0.000 2.593 75 K HA 0.121 4.441 4.320 0.000 0.000 0.208 75 K C -0.467 176.096 176.600 -0.061 0.000 1.051 75 K CA -0.300 56.004 56.287 0.029 0.000 1.111 75 K CB 0.261 32.800 32.500 0.065 0.000 0.849 75 K HN 0.313 nan 8.250 nan 0.000 0.479 76 N N 1.247 119.910 118.700 -0.062 0.000 2.704 76 N HA -0.218 4.522 4.740 0.000 0.000 0.259 76 N C -0.892 174.034 175.510 -0.974 0.000 0.957 76 N CA 1.086 53.858 53.050 -0.463 0.000 0.804 76 N CB -0.927 37.314 38.487 -0.409 0.000 0.917 76 N HN 0.224 nan 8.380 nan 0.000 0.545 77 S N -0.755 114.613 115.700 -0.553 0.000 2.542 77 S HA 0.742 5.212 4.470 0.000 0.000 0.293 77 S C -0.798 173.781 174.600 -0.035 0.000 1.089 77 S CA -0.912 57.029 58.200 -0.433 0.000 0.961 77 S CB 1.607 64.645 63.200 -0.269 0.000 1.062 77 S HN 0.214 nan 8.310 nan 0.000 0.483 78 L N 3.546 124.721 121.223 -0.080 0.000 2.334 78 L HA 0.755 5.095 4.340 0.000 0.000 0.273 78 L C -1.750 175.171 176.870 0.085 0.000 1.013 78 L CA -0.354 54.640 54.840 0.257 0.000 0.816 78 L CB 1.482 43.688 42.059 0.245 0.000 1.278 78 L HN 0.831 nan 8.230 nan 0.000 0.431 79 Y N 3.490 124.044 120.300 0.422 0.000 2.605 79 Y HA 0.757 5.307 4.550 0.000 0.000 0.343 79 Y C -1.087 174.935 175.900 0.205 0.000 1.036 79 Y CA -0.893 57.382 58.100 0.290 0.000 1.065 79 Y CB 2.044 40.582 38.460 0.130 0.000 1.288 79 Y HN 0.461 nan 8.280 nan 0.000 0.481 80 L N 2.400 123.632 121.223 0.015 0.000 2.676 80 L HA 0.436 4.776 4.340 0.000 0.000 0.262 80 L C -1.321 175.338 176.870 -0.351 0.000 0.965 80 L CA -0.374 54.251 54.840 -0.358 0.000 0.920 80 L CB 1.427 42.793 42.059 -1.155 0.000 1.260 80 L HN 0.667 nan 8.230 nan 0.000 0.422 81 Q N 4.147 123.820 119.800 -0.210 0.000 2.227 81 Q HA 0.906 5.246 4.340 0.000 0.000 0.245 81 Q C -1.758 174.050 176.000 -0.321 0.000 0.926 81 Q CA -0.113 55.563 55.803 -0.212 0.000 0.895 81 Q CB 1.516 30.194 28.738 -0.100 0.000 1.230 81 Q HN 0.723 nan 8.270 nan 0.000 0.450 82 L N 2.341 123.612 121.223 0.080 0.000 2.735 82 L HA 0.367 4.707 4.340 0.000 0.000 0.258 82 L C -1.251 175.667 176.870 0.080 0.000 0.920 82 L CA -0.764 54.143 54.840 0.112 0.000 0.958 82 L CB 1.911 44.013 42.059 0.071 0.000 1.499 82 L HN 0.767 nan 8.230 nan 0.000 0.441 83 K N -0.475 119.980 120.400 0.091 0.000 2.281 83 K HA 0.597 4.917 4.320 0.000 0.000 0.242 83 K C 0.721 177.369 176.600 0.079 0.000 0.971 83 K CA -0.386 55.939 56.287 0.064 0.000 0.834 83 K CB 2.004 34.529 32.500 0.041 0.000 1.181 83 K HN 0.486 nan 8.250 nan 0.000 0.435 84 S N 0.713 116.451 115.700 0.065 0.000 2.380 84 S HA -0.316 4.154 4.470 0.000 0.000 0.229 84 S C 1.723 176.370 174.600 0.079 0.000 1.043 84 S CA 1.805 60.048 58.200 0.071 0.000 1.038 84 S CB -0.888 62.346 63.200 0.057 0.000 0.872 84 S HN 0.860 nan 8.310 nan 0.000 0.456 85 E N 1.914 122.155 120.200 0.068 0.000 2.273 85 E HA -0.221 4.129 4.350 0.000 0.000 0.198 85 E C 0.778 177.437 176.600 0.098 0.000 1.002 85 E CA 1.492 57.932 56.400 0.067 0.000 0.828 85 E CB -0.552 29.176 29.700 0.047 0.000 0.747 85 E HN 0.453 nan 8.360 nan 0.000 0.491 86 D N 0.797 121.280 120.400 0.139 0.000 2.363 86 D HA -0.009 4.631 4.640 0.000 0.000 0.226 86 D C -0.185 176.263 176.300 0.247 0.000 1.020 86 D CA 0.525 54.669 54.000 0.241 0.000 0.892 86 D CB -0.018 40.977 40.800 0.326 0.000 0.900 86 D HN 0.102 nan 8.370 nan 0.000 0.531 87 T N 1.278 115.923 114.554 0.152 0.000 2.799 87 T HA 0.494 4.844 4.350 0.000 0.000 0.296 87 T C 0.258 175.003 174.700 0.074 0.000 0.947 87 T CA -0.075 62.100 62.100 0.125 0.000 1.141 87 T CB 1.053 69.974 68.868 0.089 0.000 0.891 87 T HN 0.149 nan 8.240 nan 0.000 0.533 88 A N 3.724 126.578 122.820 0.056 0.000 2.438 88 A HA 0.710 5.030 4.320 0.000 0.000 0.301 88 A C -1.512 175.985 177.584 -0.145 0.000 1.101 88 A CA -0.954 51.014 52.037 -0.115 0.000 0.621 88 A CB 0.958 19.768 19.000 -0.317 0.000 1.350 88 A HN 0.631 nan 8.150 nan 0.000 0.496 89 M N 0.988 120.459 119.600 -0.216 0.000 2.129 89 M HA 0.653 5.133 4.480 0.000 0.000 0.348 89 M C -1.981 174.125 176.300 -0.324 0.000 1.116 89 M CA -0.410 54.769 55.300 -0.202 0.000 1.022 89 M CB 0.023 32.535 32.600 -0.147 0.000 1.599 89 M HN 0.447 nan 8.290 nan 0.000 0.449 90 Y N 5.113 125.350 120.300 -0.106 0.000 2.335 90 Y HA 0.452 5.002 4.550 0.000 0.000 0.339 90 Y C -1.239 174.749 175.900 0.148 0.000 0.987 90 Y CA -0.091 58.074 58.100 0.109 0.000 1.140 90 Y CB 0.677 39.189 38.460 0.087 0.000 1.173 90 Y HN 0.530 nan 8.280 nan 0.000 0.486 91 Y N 2.188 122.762 120.300 0.456 0.000 2.335 91 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 91 Y C 0.207 176.125 175.900 0.030 0.000 0.977 91 Y CA -1.477 56.797 58.100 0.289 0.000 1.114 91 Y CB 1.042 39.717 38.460 0.359 0.000 1.182 91 Y HN 0.685 nan 8.280 nan 0.000 0.463 92 c N 1.315 119.782 118.600 -0.221 0.000 2.388 92 c HA 0.972 5.542 4.570 0.000 0.000 0.362 92 c C 0.359 174.311 174.090 -0.230 0.000 1.266 92 c CA -0.563 55.346 56.329 -0.699 0.000 2.028 92 c CB -0.440 41.422 42.510 -1.080 0.000 2.440 92 c HN 0.980 nan 8.230 nan 0.000 0.547 93 A N 3.708 126.424 122.820 -0.173 0.000 2.437 93 A HA 0.975 5.295 4.320 0.000 0.000 0.292 93 A C -0.575 177.057 177.584 0.080 0.000 1.173 93 A CA -0.764 51.187 52.037 -0.144 0.000 0.785 93 A CB 1.475 20.221 19.000 -0.423 0.000 1.351 93 A HN 0.979 nan 8.150 nan 0.000 0.431 94 R N -0.457 120.064 120.500 0.035 0.000 2.795 94 R HA 0.587 4.927 4.340 0.000 0.000 0.275 94 R C 0.045 176.367 176.300 0.037 0.000 0.981 94 R CA 0.150 56.270 56.100 0.033 0.000 0.917 94 R CB 1.927 32.045 30.300 -0.302 0.000 1.202 94 R HN 1.059 nan 8.270 nan 0.000 0.469 95 G N 1.223 110.076 108.800 0.088 0.000 2.606 95 G HA2 0.474 4.434 3.960 0.000 0.000 0.262 95 G HA3 0.474 4.434 3.960 0.000 0.000 0.262 95 G C -1.337 173.575 174.900 0.020 0.000 1.394 95 G CA -0.431 44.702 45.100 0.054 0.000 1.044 95 G HN 0.356 nan 8.290 nan 0.000 0.553 96 L N 0.417 121.663 121.223 0.039 0.000 2.381 96 L HA 0.350 4.690 4.340 0.000 0.000 0.274 96 L C 1.164 178.098 176.870 0.105 0.000 0.988 96 L CA -0.613 54.271 54.840 0.074 0.000 0.824 96 L CB 1.605 43.677 42.059 0.022 0.000 1.263 96 L HN 0.715 nan 8.230 nan 0.000 0.410 97 D N 1.832 122.348 120.400 0.193 0.000 2.157 97 D HA -0.283 4.357 4.640 0.000 0.000 0.191 97 D C 0.729 177.054 176.300 0.042 0.000 1.004 97 D CA 1.785 55.865 54.000 0.134 0.000 0.854 97 D CB 0.114 41.001 40.800 0.145 0.000 0.936 97 D HN 0.681 nan 8.370 nan 0.000 0.446 98 D N -0.067 120.353 120.400 0.033 0.000 2.348 98 D HA 0.107 4.747 4.640 0.000 0.000 0.216 98 D C 0.628 176.912 176.300 -0.027 0.000 0.970 98 D CA 1.025 55.025 54.000 0.000 0.000 0.889 98 D CB 0.111 40.913 40.800 0.004 0.000 0.912 98 D HN 0.403 nan 8.370 nan 0.000 0.524 99 G N 0.174 108.951 108.800 -0.039 0.000 2.565 99 G HA2 -0.128 3.832 3.960 0.000 0.000 0.229 99 G HA3 -0.128 3.832 3.960 0.000 0.000 0.229 99 G C -0.425 174.412 174.900 -0.104 0.000 1.242 99 G CA -0.684 44.370 45.100 -0.077 0.000 1.055 99 G HN 0.060 nan 8.290 nan 0.000 0.604 100 F N 0.347 120.050 119.950 -0.411 0.000 2.230 100 F HA 0.214 4.741 4.527 -0.000 0.000 0.289 100 F C 1.695 177.336 175.800 -0.266 0.000 1.177 100 F CA 0.740 58.389 58.000 -0.586 0.000 0.812 100 F CB -0.550 37.804 39.000 -1.077 0.000 0.971 100 F HN 0.512 nan 8.300 nan 0.000 0.546 101 A N 1.850 124.597 122.820 -0.122 0.000 2.044 101 A HA 0.150 4.470 4.320 0.000 0.000 0.213 101 A C -0.085 177.239 177.584 -0.433 0.000 1.169 101 A CA 0.460 52.379 52.037 -0.197 0.000 0.724 101 A CB -0.003 18.886 19.000 -0.184 0.000 0.840 101 A HN 0.490 nan 8.150 nan 0.000 0.463 102 Y N -1.407 118.861 120.300 -0.053 0.000 2.327 102 Y HA 0.462 5.012 4.550 0.000 0.000 0.325 102 Y C -1.108 174.808 175.900 0.027 0.000 0.999 102 Y CA -1.188 56.916 58.100 0.007 0.000 1.195 102 Y CB 0.774 39.134 38.460 -0.168 0.000 1.132 102 Y HN 0.285 nan 8.280 nan 0.000 0.455 103 W N 1.566 122.900 121.300 0.058 0.000 2.516 103 W HA 0.712 5.372 4.660 0.000 0.000 0.343 103 W C 0.661 177.245 176.519 0.108 0.000 1.094 103 W CA -0.966 56.412 57.345 0.055 0.000 1.250 103 W CB 1.133 30.554 29.460 -0.066 0.000 1.308 103 W HN 0.656 nan 8.180 nan 0.000 0.588 104 G N 0.527 109.567 108.800 0.400 0.000 2.588 104 G HA2 0.133 4.093 3.960 0.000 0.000 0.281 104 G HA3 0.133 4.093 3.960 0.000 0.000 0.281 104 G C 0.665 175.788 174.900 0.373 0.000 1.236 104 G CA -0.368 44.910 45.100 0.297 0.000 0.969 104 G HN 0.613 nan 8.290 nan 0.000 0.504 105 Q N -0.513 119.421 119.800 0.224 0.000 2.167 105 Q HA 0.254 4.594 4.340 0.000 0.000 0.202 105 Q C 0.903 176.993 176.000 0.150 0.000 0.970 105 Q CA 1.432 57.347 55.803 0.186 0.000 0.855 105 Q CB -0.233 28.562 28.738 0.095 0.000 0.911 105 Q HN 1.534 nan 8.270 nan 0.000 0.438 106 G N -0.655 108.142 108.800 -0.006 0.000 2.459 106 G HA2 -0.023 3.937 3.960 0.000 0.000 0.685 106 G HA3 -0.023 3.937 3.960 0.000 0.000 0.685 106 G C -1.173 173.629 174.900 -0.163 0.000 1.303 106 G CA -0.239 44.625 45.100 -0.394 0.000 0.907 106 G HN 0.228 nan 8.290 nan 0.000 0.632 107 T N -0.098 114.362 114.554 -0.157 0.000 3.395 107 T HA 0.501 4.851 4.350 0.000 0.000 0.330 107 T C -1.113 173.586 174.700 -0.002 0.000 1.076 107 T CA -0.360 61.718 62.100 -0.037 0.000 1.070 107 T CB 1.050 69.936 68.868 0.031 0.000 1.119 107 T HN 1.175 nan 8.240 nan 0.000 0.462 108 L N 5.889 127.098 121.223 -0.023 0.000 2.276 108 L HA 0.731 5.071 4.340 0.000 0.000 0.286 108 L C -0.597 176.288 176.870 0.024 0.000 1.061 108 L CA -0.122 54.719 54.840 0.001 0.000 0.807 108 L CB 1.206 43.239 42.059 -0.044 0.000 1.177 108 L HN 0.469 nan 8.230 nan 0.000 0.429 109 V N 3.803 123.778 119.914 0.103 0.000 2.417 109 V HA 0.543 4.663 4.120 0.000 0.000 0.291 109 V C -0.194 175.942 176.094 0.070 0.000 1.024 109 V CA -0.477 61.861 62.300 0.064 0.000 0.861 109 V CB 1.852 33.715 31.823 0.066 0.000 0.985 109 V HN 0.813 nan 8.190 nan 0.000 0.436 110 T N 4.223 118.793 114.554 0.027 0.000 2.809 110 T HA 0.468 4.818 4.350 0.000 0.000 0.284 110 T C -0.430 174.310 174.700 0.067 0.000 0.992 110 T CA -0.422 61.701 62.100 0.037 0.000 0.957 110 T CB 1.532 70.382 68.868 -0.029 0.000 0.942 110 T HN 0.314 nan 8.240 nan 0.000 0.439 111 V N 3.982 123.948 119.914 0.087 0.000 2.318 111 V HA 0.692 4.812 4.120 0.000 0.000 0.271 111 V C 0.538 176.694 176.094 0.103 0.000 1.030 111 V CA -0.171 62.179 62.300 0.084 0.000 0.844 111 V CB -0.260 31.611 31.823 0.080 0.000 1.015 111 V HN 1.180 nan 8.190 nan 0.000 0.460 112 S N 3.971 119.739 115.700 0.113 0.000 4.881 112 S HA 0.424 4.894 4.470 0.000 0.000 0.231 112 S C -0.635 174.016 174.600 0.086 0.000 1.118 112 S CA -0.074 58.190 58.200 0.107 0.000 1.219 112 S CB 1.025 64.309 63.200 0.140 0.000 1.825 112 S HN 0.394 nan 8.310 nan 0.000 0.410 116 T N 1.028 115.750 114.554 0.280 0.000 2.912 116 T HA 0.801 5.151 4.350 0.000 0.000 0.299 116 T C -1.263 173.647 174.700 0.349 0.000 1.052 116 T CA -0.233 62.103 62.100 0.395 0.000 0.996 116 T CB 1.918 70.954 68.868 0.281 0.000 1.070 116 T HN 0.646 nan 8.240 nan 0.000 0.465 117 T N 2.722 117.548 114.554 0.454 0.000 2.933 117 T HA 0.737 5.087 4.350 0.000 0.000 0.305 117 T C -0.294 174.601 174.700 0.326 0.000 1.092 117 T CA -0.582 61.719 62.100 0.336 0.000 1.008 117 T CB 1.539 70.597 68.868 0.315 0.000 1.102 117 T HN 1.080 nan 8.240 nan 0.000 0.469 118 A N 4.157 127.105 122.820 0.213 0.000 2.340 118 A HA 0.788 5.108 4.320 0.000 0.000 0.268 118 A C -2.229 175.363 177.584 0.014 0.000 1.100 118 A CA -1.354 50.776 52.037 0.155 0.000 0.803 118 A CB -0.088 18.989 19.000 0.128 0.000 1.043 118 A HN 0.556 nan 8.150 nan 0.000 0.488 119 P HA 0.309 nan 4.420 nan 0.000 0.279 119 P C -0.768 176.443 177.300 -0.148 0.000 1.276 119 P CA -0.371 62.691 63.100 -0.064 0.000 0.801 119 P CB 1.079 32.736 31.700 -0.071 0.000 1.127 120 S N -0.509 115.049 115.700 -0.237 0.000 2.449 120 S HA 0.432 4.902 4.470 0.000 0.000 0.310 120 S C -0.052 174.125 174.600 -0.705 0.000 1.096 120 S CA -0.778 57.171 58.200 -0.418 0.000 1.095 120 S CB 0.839 63.795 63.200 -0.408 0.000 1.007 120 S HN 0.218 nan 8.310 nan 0.000 0.474 121 V N 4.149 123.722 119.914 -0.568 0.000 2.370 121 V HA 0.448 4.568 4.120 0.000 0.000 0.279 121 V C -1.128 174.721 176.094 -0.408 0.000 1.029 121 V CA -0.514 61.508 62.300 -0.463 0.000 0.870 121 V CB -0.211 31.462 31.823 -0.250 0.000 0.984 121 V HN 0.820 nan 8.190 nan 0.000 0.451 122 Y N 5.542 125.828 120.300 -0.023 0.000 2.562 122 Y HA 0.638 5.188 4.550 -0.000 0.000 0.343 122 Y C -2.336 173.559 175.900 -0.008 0.000 1.025 122 Y CA -3.358 54.735 58.100 -0.012 0.000 1.082 122 Y CB 1.587 40.046 38.460 -0.003 0.000 1.264 122 Y HN 0.381 nan 8.280 nan 0.000 0.478 123 P HA 0.209 nan 4.420 nan 0.000 0.292 123 P C -1.080 176.269 177.300 0.081 0.000 1.287 123 P CA -0.258 62.901 63.100 0.099 0.000 0.800 123 P CB 1.583 33.332 31.700 0.082 0.000 0.945 124 L N 5.093 126.353 121.223 0.061 0.000 2.272 124 L HA 0.282 4.622 4.340 0.000 0.000 0.284 124 L C -0.025 176.832 176.870 -0.023 0.000 1.045 124 L CA -0.330 54.530 54.840 0.034 0.000 0.842 124 L CB 0.890 42.977 42.059 0.047 0.000 1.224 124 L HN 0.186 nan 8.230 nan 0.000 0.430 125 V N 3.116 123.019 119.914 -0.018 0.000 2.769 125 V HA 0.685 4.805 4.120 0.000 0.000 0.312 125 V C -2.032 174.055 176.094 -0.011 0.000 1.061 125 V CA -1.756 60.518 62.300 -0.044 0.000 0.931 125 V CB 1.369 33.205 31.823 0.021 0.000 1.010 125 V HN 0.605 nan 8.190 nan 0.000 0.433 126 P HA 0.293 nan 4.420 nan 0.000 0.268 126 P C 0.413 177.744 177.300 0.050 0.000 1.208 126 P CA 0.384 63.499 63.100 0.025 0.000 0.777 126 P CB 1.278 33.009 31.700 0.051 0.000 0.875 127 G N -0.182 108.640 108.800 0.037 0.000 2.532 127 G HA2 -0.020 3.940 3.960 0.000 0.000 0.198 127 G HA3 -0.020 3.940 3.960 0.000 0.000 0.198 127 G C -0.064 174.854 174.900 0.031 0.000 1.301 127 G CA 0.088 45.209 45.100 0.036 0.000 0.651 127 G HN 0.714 nan 8.290 nan 0.000 0.972 128 C N 3.249 122.563 119.300 0.025 0.000 2.555 128 C HA 0.571 5.031 4.460 0.000 0.000 0.385 128 C C 1.182 176.187 174.990 0.025 0.000 1.296 128 C CA -0.349 58.682 59.018 0.020 0.000 1.757 128 C CB -0.470 27.279 27.740 0.014 0.000 2.445 128 C HN 0.265 nan 8.230 nan 0.000 0.571 129 S N 4.962 120.676 115.700 0.024 0.000 3.811 129 S HA 0.044 4.514 4.470 0.000 0.000 0.205 129 S C 0.120 174.732 174.600 0.020 0.000 1.445 129 S CA -0.047 58.168 58.200 0.025 0.000 1.097 129 S CB -0.646 62.567 63.200 0.022 0.000 1.350 129 S HN 0.942 nan 8.310 nan 0.000 0.471 134 S N 0.709 116.417 115.700 0.014 0.000 2.448 134 S HA 1.004 5.474 4.470 0.000 0.000 0.271 134 S C 0.528 175.137 174.600 0.016 0.000 1.145 134 S CA 0.580 58.789 58.200 0.015 0.000 1.022 134 S CB 1.272 64.483 63.200 0.019 0.000 1.202 134 S HN 1.670 nan 8.310 nan 0.000 0.479 135 G N -1.229 107.582 108.800 0.019 0.000 2.321 135 G HA2 0.400 4.360 3.960 0.000 0.000 0.339 135 G HA3 0.400 4.360 3.960 0.000 0.000 0.339 135 G C 0.098 175.007 174.900 0.016 0.000 1.518 135 G CA 0.312 45.423 45.100 0.019 0.000 0.994 135 G HN 1.484 nan 8.290 nan 0.000 0.668 136 S N -1.519 114.192 115.700 0.018 0.000 1.616 136 S HA -0.230 4.240 4.470 0.000 0.000 0.237 136 S C 0.843 175.452 174.600 0.015 0.000 0.811 136 S CA 2.011 60.219 58.200 0.013 0.000 1.381 136 S CB -1.466 61.738 63.200 0.006 0.000 1.728 136 S HN 2.002 nan 8.310 nan 0.000 0.522 137 S N 0.431 116.139 115.700 0.013 0.000 2.532 137 S HA 0.696 5.166 4.470 0.000 0.000 0.299 137 S C -0.787 173.821 174.600 0.014 0.000 1.105 137 S CA -0.330 57.873 58.200 0.004 0.000 1.018 137 S CB 2.370 65.561 63.200 -0.014 0.000 1.021 137 S HN 0.613 nan 8.310 nan 0.000 0.483 138 V N 3.855 123.780 119.914 0.017 0.000 2.448 138 V HA 0.644 4.764 4.120 0.000 0.000 0.295 138 V C -0.707 175.339 176.094 -0.080 0.000 1.025 138 V CA -0.109 62.206 62.300 0.024 0.000 0.859 138 V CB 1.789 33.710 31.823 0.163 0.000 0.988 138 V HN 0.921 nan 8.190 nan 0.000 0.431 139 T N 8.605 123.093 114.554 -0.110 0.000 2.758 139 T HA 0.674 5.024 4.350 0.000 0.000 0.285 139 T C -0.435 174.126 174.700 -0.231 0.000 0.981 139 T CA -0.196 61.803 62.100 -0.169 0.000 0.965 139 T CB 0.862 69.662 68.868 -0.113 0.000 0.927 139 T HN 0.544 nan 8.240 nan 0.000 0.448 140 L N 1.753 122.785 121.223 -0.319 0.000 2.309 140 L HA 0.982 5.322 4.340 0.000 0.000 0.261 140 L C 0.522 177.268 176.870 -0.206 0.000 1.021 140 L CA -1.028 53.616 54.840 -0.326 0.000 0.823 140 L CB 2.335 44.089 42.059 -0.509 0.000 1.366 140 L HN 0.820 nan 8.230 nan 0.000 0.423 141 G N -0.747 108.047 108.800 -0.010 0.000 2.600 141 G HA2 0.570 4.530 3.960 0.000 0.000 0.293 141 G HA3 0.570 4.530 3.960 0.000 0.000 0.293 141 G C -2.256 172.805 174.900 0.269 0.000 1.408 141 G CA -0.360 44.863 45.100 0.204 0.000 0.782 141 G HN 0.589 nan 8.290 nan 0.000 0.482 142 c N 0.094 118.842 118.600 0.246 0.000 2.547 142 c HA 0.734 5.304 4.570 0.000 0.000 0.313 142 c C -0.184 173.943 174.090 0.062 0.000 1.191 142 c CA -0.557 55.821 56.329 0.082 0.000 1.474 142 c CB 0.846 43.299 42.510 -0.096 0.000 2.081 142 c HN 0.694 nan 8.230 nan 0.000 0.476 143 L N 4.562 125.822 121.223 0.061 0.000 2.296 143 L HA 0.695 5.035 4.340 0.000 0.000 0.286 143 L C -0.422 176.437 176.870 -0.018 0.000 1.023 143 L CA -0.264 54.619 54.840 0.073 0.000 0.812 143 L CB 1.434 43.591 42.059 0.163 0.000 1.223 143 L HN 0.660 nan 8.230 nan 0.000 0.421 144 V N 2.418 122.325 119.914 -0.011 0.000 2.275 144 V HA 0.456 4.576 4.120 0.000 0.000 0.272 144 V C -0.337 175.800 176.094 0.072 0.000 1.028 144 V CA -0.776 61.487 62.300 -0.062 0.000 0.810 144 V CB 0.988 32.742 31.823 -0.116 0.000 1.043 144 V HN 0.772 nan 8.190 nan 0.000 0.453 145 K N 4.223 124.615 120.400 -0.013 0.000 2.185 145 K HA 0.674 4.994 4.320 0.000 0.000 0.269 145 K C 0.604 177.214 176.600 0.016 0.000 0.987 145 K CA 0.186 56.505 56.287 0.053 0.000 0.865 145 K CB 1.272 33.828 32.500 0.094 0.000 1.090 145 K HN 1.666 nan 8.250 nan 0.000 0.450 146 G N 4.147 112.948 108.800 0.002 0.000 2.473 146 G HA2 -0.253 3.707 3.960 0.000 0.000 0.289 146 G HA3 -0.253 3.707 3.960 0.000 0.000 0.289 146 G C -1.008 173.834 174.900 -0.097 0.000 1.084 146 G CA 0.605 45.600 45.100 -0.175 0.000 1.215 146 G HN 0.690 nan 8.290 nan 0.000 0.527 147 Y N -1.230 119.110 120.300 0.066 0.000 2.605 147 Y HA 0.896 5.446 4.550 -0.000 0.000 0.343 147 Y C -0.692 175.498 175.900 0.483 0.000 1.036 147 Y CA -3.134 55.011 58.100 0.075 0.000 1.065 147 Y CB 1.621 39.880 38.460 -0.335 0.000 1.288 147 Y HN 0.683 nan 8.280 nan 0.000 0.481 148 F N 3.139 123.347 119.950 0.430 0.000 2.652 148 F HA 0.587 5.114 4.527 -0.000 0.000 0.320 148 F C -3.019 173.074 175.800 0.488 0.000 1.115 148 F CA -1.734 56.529 58.000 0.439 0.000 1.053 148 F CB 2.214 41.372 39.000 0.264 0.000 1.297 148 F HN 0.462 nan 8.300 nan 0.000 0.471 149 P HA 0.267 nan 4.420 nan 0.000 0.332 149 P C -0.999 176.327 177.300 0.044 0.000 1.298 149 P CA -0.143 62.573 63.100 -0.641 0.000 0.755 149 P CB 0.943 32.192 31.700 -0.751 0.000 1.465 150 E N 0.278 120.375 120.200 -0.172 0.000 2.374 150 E HA 0.305 4.655 4.350 0.000 0.000 0.260 150 E C -1.879 174.709 176.600 -0.019 0.000 1.101 150 E CA -1.328 55.014 56.400 -0.098 0.000 0.907 150 E CB -0.044 29.480 29.700 -0.294 0.000 1.014 150 E HN 0.309 nan 8.360 nan 0.000 0.427 151 P HA 0.448 nan 4.420 nan 0.000 0.332 151 P C -1.306 175.983 177.300 -0.017 0.000 1.233 151 P CA -0.568 62.524 63.100 -0.013 0.000 0.836 151 P CB 1.414 33.081 31.700 -0.054 0.000 1.369 152 V N -1.023 118.809 119.914 -0.137 0.000 2.925 152 V HA 0.485 4.605 4.120 0.000 0.000 0.311 152 V C -0.454 175.551 176.094 -0.148 0.000 1.104 152 V CA -0.326 61.837 62.300 -0.229 0.000 0.954 152 V CB 2.266 33.768 31.823 -0.535 0.000 1.022 152 V HN 0.573 nan 8.190 nan 0.000 0.427 153 T N 3.009 117.482 114.554 -0.135 0.000 2.829 153 T HA 0.772 5.122 4.350 0.000 0.000 0.280 153 T C -0.441 174.170 174.700 -0.147 0.000 0.999 153 T CA -0.433 61.603 62.100 -0.107 0.000 0.983 153 T CB 1.765 70.586 68.868 -0.078 0.000 0.968 153 T HN 0.430 nan 8.240 nan 0.000 0.446 163 Y N 0.288 120.613 120.300 0.042 0.000 3.389 163 Y HA -0.211 4.339 4.550 0.000 0.000 0.213 163 Y C 1.461 177.383 175.900 0.036 0.000 1.272 163 Y CA 1.283 59.395 58.100 0.020 0.000 1.444 163 Y CB -1.876 36.593 38.460 0.016 0.000 1.445 163 Y HN 0.463 nan 8.280 nan 0.000 0.583 164 G N -1.961 106.920 108.800 0.136 0.000 2.179 164 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 164 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 164 G C 1.186 176.161 174.900 0.124 0.000 0.977 164 G CA 0.765 45.938 45.100 0.121 0.000 0.641 164 G HN 1.394 nan 8.290 nan 0.000 0.533 165 A N -0.103 122.804 122.820 0.145 0.000 1.841 165 A HA 0.435 4.755 4.320 0.000 0.000 0.214 165 A C 1.430 179.074 177.584 0.101 0.000 1.195 165 A CA 1.252 53.360 52.037 0.118 0.000 0.611 165 A CB -0.193 18.886 19.000 0.132 0.000 0.835 165 A HN 0.866 nan 8.150 nan 0.000 0.443 166 L N 1.511 122.808 121.223 0.124 0.000 2.385 166 L HA 0.134 4.474 4.340 0.000 0.000 0.281 166 L C 0.904 177.823 176.870 0.081 0.000 1.106 166 L CA 0.085 54.971 54.840 0.077 0.000 0.856 166 L CB 0.988 43.076 42.059 0.048 0.000 1.186 166 L HN 0.534 nan 8.230 nan 0.000 0.453 167 S N -1.348 114.375 115.700 0.038 0.000 2.727 167 S HA 0.011 4.481 4.470 0.000 0.000 0.249 167 S C 1.614 176.217 174.600 0.003 0.000 1.079 167 S CA -0.111 58.112 58.200 0.039 0.000 0.912 167 S CB 0.543 63.770 63.200 0.045 0.000 0.861 167 S HN 0.477 nan 8.310 nan 0.000 0.484 168 S N 1.921 117.612 115.700 -0.014 0.000 2.355 168 S HA 0.226 4.696 4.470 0.000 0.000 0.222 168 S C 1.339 175.909 174.600 -0.050 0.000 1.031 168 S CA 1.122 59.307 58.200 -0.025 0.000 0.993 168 S CB -0.680 62.507 63.200 -0.022 0.000 0.859 168 S HN 0.765 nan 8.310 nan 0.000 0.453 172 R N 2.327 122.810 120.500 -0.029 0.000 2.337 172 R HA 0.706 5.046 4.340 0.000 0.000 0.319 172 R C -0.645 175.684 176.300 0.049 0.000 0.954 172 R CA -0.416 55.685 56.100 0.002 0.000 0.840 172 R CB 1.904 32.191 30.300 -0.022 0.000 1.164 172 R HN 0.683 nan 8.270 nan 0.000 0.472 173 T N 2.376 116.965 114.554 0.059 0.000 2.791 173 T HA 0.259 4.609 4.350 0.000 0.000 0.288 173 T C 0.524 175.255 174.700 0.052 0.000 0.999 173 T CA -0.702 61.442 62.100 0.073 0.000 0.952 173 T CB 1.644 70.560 68.868 0.079 0.000 0.938 173 T HN 0.383 nan 8.240 nan 0.000 0.444 174 V N 1.785 121.732 119.914 0.056 0.000 2.834 174 V HA 0.584 4.704 4.120 0.000 0.000 0.301 174 V C 0.585 176.713 176.094 0.057 0.000 1.066 174 V CA -0.692 61.638 62.300 0.050 0.000 1.052 174 V CB 0.964 32.818 31.823 0.052 0.000 1.021 174 V HN 0.810 nan 8.190 nan 0.000 0.480 175 S N 2.768 118.499 115.700 0.051 0.000 2.563 175 S HA 0.192 4.662 4.470 0.000 0.000 0.284 175 S C 0.606 175.257 174.600 0.085 0.000 1.331 175 S CA 0.130 58.364 58.200 0.057 0.000 1.047 175 S CB 0.326 63.556 63.200 0.051 0.000 0.859 175 S HN 1.341 nan 8.310 nan 0.000 0.514 176 S N 1.626 117.385 115.700 0.099 0.000 2.481 176 S HA 0.394 4.864 4.470 0.000 0.000 0.276 176 S C 0.090 174.819 174.600 0.215 0.000 1.247 176 S CA -1.035 57.264 58.200 0.166 0.000 1.053 176 S CB 0.066 63.360 63.200 0.157 0.000 0.925 176 S HN 0.610 nan 8.310 nan 0.000 0.491 177 V N 1.688 121.714 119.914 0.188 0.000 2.686 177 V HA 0.559 4.679 4.120 0.000 0.000 0.295 177 V C 0.020 176.196 176.094 0.137 0.000 1.057 177 V CA -1.177 61.211 62.300 0.147 0.000 1.012 177 V CB 0.816 32.691 31.823 0.086 0.000 1.006 177 V HN 0.784 nan 8.190 nan 0.000 0.477 178 L N 4.274 125.522 121.223 0.042 0.000 2.302 178 L HA 0.404 4.744 4.340 0.000 0.000 0.285 178 L C 0.595 177.388 176.870 -0.127 0.000 1.090 178 L CA 0.602 55.333 54.840 -0.182 0.000 0.866 178 L CB 0.090 42.017 42.059 -0.220 0.000 1.244 178 L HN 0.916 nan 8.230 nan 0.000 0.435 179 Q N 1.439 121.179 119.800 -0.100 0.000 2.577 179 Q HA 0.220 4.560 4.340 0.000 0.000 0.183 179 Q C 0.553 176.516 176.000 -0.061 0.000 1.167 179 Q CA -0.368 55.417 55.803 -0.030 0.000 1.234 179 Q CB 0.225 28.987 28.738 0.040 0.000 1.569 179 Q HN 0.699 nan 8.270 nan 0.000 0.656 184 F N -0.453 119.310 119.950 -0.312 0.000 2.643 184 F HA 0.762 5.289 4.527 -0.000 0.000 0.314 184 F C -0.562 174.944 175.800 -0.490 0.000 1.096 184 F CA -1.476 56.347 58.000 -0.295 0.000 0.953 184 F CB 1.457 40.355 39.000 -0.170 0.000 1.345 184 F HN -0.028 nan 8.300 nan 0.000 0.468 185 Y N -0.111 120.089 120.300 -0.166 0.000 2.534 185 Y HA 0.754 5.304 4.550 -0.000 0.000 0.329 185 Y C -0.044 175.570 175.900 -0.476 0.000 1.154 185 Y CA -0.739 57.084 58.100 -0.461 0.000 1.192 185 Y CB 2.154 40.093 38.460 -0.868 0.000 1.275 185 Y HN 0.437 nan 8.280 nan 0.000 0.491 186 S N 1.011 116.743 115.700 0.052 0.000 2.558 186 S HA 0.724 5.194 4.470 0.000 0.000 0.277 186 S C -1.961 172.780 174.600 0.235 0.000 1.143 186 S CA -0.802 57.520 58.200 0.204 0.000 0.865 186 S CB 1.644 64.915 63.200 0.118 0.000 1.102 186 S HN 0.594 nan 8.310 nan 0.000 0.454 187 L N -0.915 120.446 121.223 0.230 0.000 2.720 187 L HA 0.997 5.337 4.340 0.000 0.000 0.261 187 L C -0.971 175.966 176.870 0.110 0.000 1.046 187 L CA -0.492 54.442 54.840 0.156 0.000 0.886 187 L CB 1.467 43.620 42.059 0.157 0.000 1.493 187 L HN 0.468 nan 8.230 nan 0.000 0.407 188 S N 0.040 115.796 115.700 0.093 0.000 2.526 188 S HA 0.808 5.278 4.470 0.000 0.000 0.293 188 S C -1.014 173.649 174.600 0.105 0.000 1.092 188 S CA -0.594 57.660 58.200 0.090 0.000 0.980 188 S CB 1.684 64.934 63.200 0.083 0.000 1.048 188 S HN 0.845 nan 8.310 nan 0.000 0.483 189 S N 2.140 117.933 115.700 0.154 0.000 2.502 189 S HA 0.786 5.256 4.470 0.000 0.000 0.304 189 S C -1.524 173.276 174.600 0.334 0.000 1.097 189 S CA -0.613 57.739 58.200 0.254 0.000 1.045 189 S CB 0.063 63.451 63.200 0.312 0.000 1.019 189 S HN 0.506 nan 8.310 nan 0.000 0.481 190 L N 4.323 125.640 121.223 0.157 0.000 2.410 190 L HA 0.692 5.032 4.340 0.000 0.000 0.270 190 L C -0.492 176.184 176.870 -0.323 0.000 0.983 190 L CA -0.708 54.105 54.840 -0.045 0.000 0.822 190 L CB 1.947 43.977 42.059 -0.048 0.000 1.285 190 L HN 0.455 nan 8.230 nan 0.000 0.409 191 V N 1.869 121.359 119.914 -0.705 0.000 2.513 191 V HA 0.636 4.756 4.120 0.000 0.000 0.299 191 V C -0.405 175.398 176.094 -0.484 0.000 1.035 191 V CA -0.032 61.795 62.300 -0.787 0.000 0.889 191 V CB 2.277 33.245 31.823 -1.426 0.000 0.988 191 V HN 0.824 nan 8.190 nan 0.000 0.440 192 T N 6.486 120.849 114.554 -0.318 0.000 2.756 192 T HA 0.565 4.915 4.350 0.000 0.000 0.290 192 T C -0.436 174.164 174.700 -0.166 0.000 0.985 192 T CA -0.260 61.716 62.100 -0.207 0.000 0.955 192 T CB 1.069 69.856 68.868 -0.135 0.000 0.930 192 T HN 0.916 nan 8.240 nan 0.000 0.451 193 V N 2.014 121.849 119.914 -0.132 0.000 2.864 193 V HA 0.782 4.902 4.120 0.000 0.000 0.314 193 V C -3.038 173.053 176.094 -0.004 0.000 1.073 193 V CA -3.423 58.838 62.300 -0.064 0.000 0.956 193 V CB 1.657 33.453 31.823 -0.046 0.000 1.023 193 V HN 0.426 nan 8.190 nan 0.000 0.435 194 P HA 0.179 nan 4.420 nan 0.000 0.266 194 P C 0.821 178.159 177.300 0.064 0.000 1.195 194 P CA 0.374 63.492 63.100 0.030 0.000 0.768 194 P CB 0.703 32.417 31.700 0.024 0.000 0.838 195 S N 0.116 115.852 115.700 0.059 0.000 2.440 195 S HA -0.097 4.373 4.470 0.000 0.000 0.238 195 S C 1.051 175.684 174.600 0.055 0.000 1.010 195 S CA 1.043 59.288 58.200 0.076 0.000 0.972 195 S CB -0.625 62.605 63.200 0.052 0.000 0.774 195 S HN 0.693 nan 8.310 nan 0.000 0.501 199 W N 5.303 126.600 121.300 -0.004 0.000 2.218 199 W HA 0.535 5.195 4.660 -0.000 0.000 0.326 199 W C -2.850 173.669 176.519 0.001 0.000 1.276 199 W CA -1.453 55.893 57.345 0.002 0.000 1.210 199 W CB 0.325 29.783 29.460 -0.003 0.000 1.143 199 W HN 0.150 nan 8.180 nan 0.000 0.563 203 Q N 3.153 122.976 119.800 0.039 0.000 2.327 203 Q HA 0.404 4.744 4.340 0.000 0.000 0.254 203 Q C -0.436 175.663 176.000 0.166 0.000 0.952 203 Q CA 0.168 56.025 55.803 0.091 0.000 0.884 203 Q CB 0.943 29.743 28.738 0.103 0.000 1.224 203 Q HN 0.582 nan 8.270 nan 0.000 0.422 204 T N -0.569 114.084 114.554 0.164 0.000 2.904 204 T HA 0.480 4.830 4.350 0.000 0.000 0.290 204 T C -0.159 174.689 174.700 0.247 0.000 1.018 204 T CA -0.761 61.477 62.100 0.229 0.000 1.075 204 T CB 1.228 70.195 68.868 0.166 0.000 0.986 204 T HN 0.307 nan 8.240 nan 0.000 0.523 205 V N 3.480 123.562 119.914 0.280 0.000 2.525 205 V HA 0.527 4.647 4.120 0.000 0.000 0.299 205 V C -0.193 176.027 176.094 0.210 0.000 1.034 205 V CA -0.787 61.645 62.300 0.220 0.000 0.863 205 V CB 1.328 33.231 31.823 0.133 0.000 0.999 205 V HN 0.922 nan 8.190 nan 0.000 0.423 209 N N 2.324 120.662 118.700 -0.603 0.000 2.439 209 N HA 0.606 5.346 4.740 0.000 0.000 0.249 209 N C -0.516 174.780 175.510 -0.357 0.000 1.003 209 N CA -0.454 52.343 53.050 -0.422 0.000 0.942 209 N CB 1.794 40.053 38.487 -0.379 0.000 1.115 209 N HN 0.669 nan 8.380 nan 0.000 0.505 210 V N 1.247 120.990 119.914 -0.285 0.000 2.513 210 V HA 0.838 4.958 4.120 0.000 0.000 0.299 210 V C -0.231 175.759 176.094 -0.173 0.000 1.035 210 V CA -0.799 61.354 62.300 -0.245 0.000 0.889 210 V CB 1.385 33.058 31.823 -0.251 0.000 0.988 210 V HN 0.737 nan 8.190 nan 0.000 0.440 211 A N 2.943 125.671 122.820 -0.153 0.000 2.381 211 A HA 0.624 4.944 4.320 0.000 0.000 0.299 211 A C -0.974 176.571 177.584 -0.064 0.000 1.049 211 A CA -0.511 51.468 52.037 -0.096 0.000 0.715 211 A CB 0.964 19.915 19.000 -0.082 0.000 1.222 211 A HN 0.987 nan 8.150 nan 0.000 0.428 212 H N 4.547 123.520 119.070 -0.160 0.000 2.595 212 H HA 0.325 4.881 4.556 0.000 0.000 0.313 212 H C -2.185 173.087 175.328 -0.093 0.000 1.023 212 H CA -2.186 53.766 56.048 -0.161 0.000 1.218 212 H CB 1.821 31.498 29.762 -0.143 0.000 1.403 212 H HN 0.371 nan 8.280 nan 0.000 0.477 213 P HA -0.069 nan 4.420 nan 0.000 0.216 213 P C 1.061 178.186 177.300 -0.292 0.000 1.153 213 P CA 1.100 64.080 63.100 -0.200 0.000 0.844 213 P CB 0.159 31.776 31.700 -0.138 0.000 0.787 214 A N -0.412 122.106 122.820 -0.503 0.000 2.276 214 A HA -0.007 4.313 4.320 0.000 0.000 0.205 214 A C 1.384 178.790 177.584 -0.297 0.000 1.234 214 A CA 1.584 53.385 52.037 -0.393 0.000 0.797 214 A CB -1.194 17.589 19.000 -0.362 0.000 0.769 214 A HN 0.335 nan 8.150 nan 0.000 0.491 215 S N -2.867 112.671 115.700 -0.269 0.000 2.760 215 S HA 0.229 4.699 4.470 0.000 0.000 0.263 215 S C 0.427 174.999 174.600 -0.046 0.000 1.007 215 S CA 0.229 58.382 58.200 -0.078 0.000 1.358 215 S CB -0.305 62.929 63.200 0.057 0.000 1.228 215 S HN 0.451 nan 8.310 nan 0.000 0.684 216 K N 1.873 122.225 120.400 -0.081 0.000 3.088 216 K HA -0.153 4.167 4.320 0.000 0.000 0.273 216 K C -0.340 176.244 176.600 -0.026 0.000 1.111 216 K CA 1.175 57.432 56.287 -0.050 0.000 0.803 216 K CB -2.590 29.890 32.500 -0.035 0.000 1.226 216 K HN 0.818 nan 8.250 nan 0.000 0.485 217 T N -0.900 113.647 114.554 -0.011 0.000 2.806 217 T HA 0.536 4.886 4.350 0.000 0.000 0.290 217 T C -0.201 174.489 174.700 -0.017 0.000 0.966 217 T CA -0.714 61.388 62.100 0.003 0.000 1.060 217 T CB 1.919 70.809 68.868 0.037 0.000 0.927 217 T HN 0.181 nan 8.240 nan 0.000 0.485 218 E N 1.927 122.109 120.200 -0.030 0.000 2.343 218 E HA 0.666 5.016 4.350 0.000 0.000 0.278 218 E C -0.980 175.588 176.600 -0.053 0.000 0.910 218 E CA -1.049 55.322 56.400 -0.048 0.000 0.757 218 E CB 2.502 32.180 29.700 -0.037 0.000 1.218 218 E HN 0.835 nan 8.360 nan 0.000 0.435 219 L N -0.097 121.078 121.223 -0.081 0.000 2.582 219 L HA 0.696 5.036 4.340 0.000 0.000 0.257 219 L C -1.329 175.467 176.870 -0.124 0.000 0.974 219 L CA -1.204 53.587 54.840 -0.082 0.000 0.851 219 L CB 1.612 43.621 42.059 -0.083 0.000 1.424 219 L HN 0.674 nan 8.230 nan 0.000 0.412 220 I N -0.062 120.443 120.570 -0.107 0.000 2.433 220 I HA 0.637 4.807 4.170 0.000 0.000 0.292 220 I C -0.848 175.194 176.117 -0.124 0.000 1.001 220 I CA -0.420 60.780 61.300 -0.166 0.000 1.119 220 I CB 1.741 39.648 38.000 -0.156 0.000 1.289 220 I HN 0.778 nan 8.210 nan 0.000 0.438 221 K N 5.712 126.016 120.400 -0.159 0.000 2.203 221 K HA 0.540 4.860 4.320 0.000 0.000 0.251 221 K C -0.991 175.571 176.600 -0.063 0.000 0.944 221 K CA -1.009 55.221 56.287 -0.095 0.000 0.829 221 K CB 1.806 34.241 32.500 -0.108 0.000 1.125 221 K HN 0.800 nan 8.250 nan 0.000 0.430 222 R N 4.242 124.745 120.500 0.006 0.000 2.337 222 R HA 0.278 4.618 4.340 0.000 0.000 0.319 222 R C -0.610 175.750 176.300 0.100 0.000 0.954 222 R CA -0.557 55.579 56.100 0.061 0.000 0.840 222 R CB 0.501 30.847 30.300 0.077 0.000 1.164 222 R HN 0.505 nan 8.270 nan 0.000 0.472 230 P HA 0.051 nan 4.420 nan 0.000 0.266 230 P C 0.006 177.411 177.300 0.175 0.000 1.195 230 P CA 0.104 63.383 63.100 0.297 0.000 0.768 230 P CB 0.438 32.179 31.700 0.068 0.000 0.838 231 R N 0.000 120.596 120.500 0.160 0.000 2.786 231 R HA 0.000 4.340 4.340 0.000 0.000 0.208 231 R CA 0.000 56.159 56.100 0.098 0.000 0.921 231 R CB 0.000 30.350 30.300 0.083 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535