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 7tln_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.107 176.117 -0.016 0.000 1.063 1 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 1 I CB 0.000 37.780 38.000 -0.367 0.000 1.214 2 T N 4.329 118.868 114.554 -0.025 0.000 2.744 2 T HA 0.805 5.155 4.350 -0.000 0.000 0.291 2 T C 0.088 174.790 174.700 0.004 0.000 0.957 2 T CA -0.113 61.989 62.100 0.003 0.000 1.002 2 T CB 1.268 70.136 68.868 -0.001 0.000 0.919 2 T HN 0.897 nan 8.240 nan 0.000 0.468 3 G N 1.260 110.077 108.800 0.028 0.000 2.494 3 G HA2 0.497 4.457 3.960 -0.000 0.000 0.308 3 G HA3 0.497 4.457 3.960 -0.000 0.000 0.308 3 G C -1.136 173.806 174.900 0.070 0.000 1.263 3 G CA -0.577 44.545 45.100 0.036 0.000 0.840 3 G HN 0.561 nan 8.290 nan 0.000 0.479 4 T N 0.889 115.510 114.554 0.111 0.000 2.743 4 T HA 0.541 4.891 4.350 -0.000 0.000 0.293 4 T C 0.440 175.234 174.700 0.157 0.000 0.945 4 T CA -0.078 62.104 62.100 0.137 0.000 1.030 4 T CB 0.185 69.154 68.868 0.169 0.000 0.912 4 T HN 0.543 nan 8.240 nan 0.000 0.483 5 S N 3.917 119.684 115.700 0.111 0.000 2.533 5 S HA 0.451 4.921 4.470 -0.000 0.000 0.282 5 S C 0.657 175.329 174.600 0.120 0.000 1.304 5 S CA -0.585 57.677 58.200 0.104 0.000 1.063 5 S CB 0.521 63.756 63.200 0.058 0.000 0.881 5 S HN 0.949 nan 8.310 nan 0.000 0.493 6 T N -1.071 113.570 114.554 0.144 0.000 2.681 6 T HA 0.711 5.061 4.350 -0.000 0.000 0.296 6 T C -1.039 173.729 174.700 0.113 0.000 1.157 6 T CA -0.797 61.386 62.100 0.138 0.000 1.025 6 T CB 0.960 69.948 68.868 0.200 0.000 1.441 6 T HN 0.285 nan 8.240 nan 0.000 0.504 7 V N 0.667 120.631 119.914 0.083 0.000 2.525 7 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 7 V C 0.680 176.801 176.094 0.045 0.000 1.034 7 V CA -0.272 62.063 62.300 0.059 0.000 0.863 7 V CB 1.304 33.150 31.823 0.038 0.000 0.999 7 V HN 1.337 nan 8.190 nan 0.000 0.423 8 G N 3.058 111.893 108.800 0.058 0.000 2.552 8 G HA2 0.795 4.755 3.960 -0.000 0.000 0.318 8 G HA3 0.795 4.755 3.960 -0.000 0.000 0.318 8 G C -0.857 174.064 174.900 0.034 0.000 1.240 8 G CA -0.635 44.510 45.100 0.075 0.000 1.002 8 G HN 0.820 nan 8.290 nan 0.000 0.493 9 V N -1.624 118.314 119.914 0.039 0.000 2.876 9 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 9 V C 0.370 176.293 176.094 -0.285 0.000 1.085 9 V CA -0.181 62.078 62.300 -0.068 0.000 0.945 9 V CB 1.205 33.047 31.823 0.032 0.000 1.017 9 V HN 1.386 nan 8.190 nan 0.000 0.428 10 G N 1.647 110.159 108.800 -0.479 0.000 2.663 10 G HA2 0.718 4.678 3.960 -0.000 0.000 0.299 10 G HA3 0.718 4.678 3.960 -0.000 0.000 0.299 10 G C -1.863 172.714 174.900 -0.537 0.000 1.372 10 G CA -1.074 43.583 45.100 -0.738 0.000 0.781 10 G HN 0.764 nan 8.290 nan 0.000 0.491 11 R N -0.708 119.567 120.500 -0.376 0.000 2.534 11 R HA 0.622 4.962 4.340 -0.000 0.000 0.301 11 R C 0.603 176.819 176.300 -0.139 0.000 0.961 11 R CA 0.025 56.055 56.100 -0.116 0.000 0.871 11 R CB 1.586 31.962 30.300 0.127 0.000 1.170 11 R HN 0.869 nan 8.270 nan 0.000 0.446 12 G N 0.884 109.592 108.800 -0.152 0.000 2.563 12 G HA2 0.146 4.106 3.960 -0.000 0.000 0.283 12 G HA3 0.146 4.106 3.960 -0.000 0.000 0.283 12 G C 0.752 175.607 174.900 -0.074 0.000 1.309 12 G CA -0.580 44.421 45.100 -0.164 0.000 1.022 12 G HN 0.436 nan 8.290 nan 0.000 0.501 13 V N -0.149 119.729 119.914 -0.060 0.000 2.332 13 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 13 V C 2.728 178.833 176.094 0.018 0.000 1.055 13 V CA 1.297 63.593 62.300 -0.006 0.000 1.038 13 V CB -0.550 31.276 31.823 0.004 0.000 0.651 13 V HN 0.383 nan 8.190 nan 0.000 0.450 14 L N 0.474 121.706 121.223 0.015 0.000 2.610 14 L HA 0.259 4.598 4.340 -0.000 0.000 0.232 14 L C 1.793 178.671 176.870 0.014 0.000 1.149 14 L CA 1.486 56.338 54.840 0.021 0.000 0.872 14 L CB -0.838 41.238 42.059 0.028 0.000 0.992 14 L HN 0.521 nan 8.230 nan 0.000 0.447 15 G N -0.950 107.857 108.800 0.011 0.000 2.157 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 15 G C -0.045 174.865 174.900 0.016 0.000 0.982 15 G CA 0.223 45.338 45.100 0.025 0.000 0.650 15 G HN 0.477 nan 8.290 nan 0.000 0.527 16 D N 0.171 120.560 120.400 -0.019 0.000 2.255 16 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 16 D C 0.156 176.412 176.300 -0.072 0.000 1.078 16 D CA -0.394 53.580 54.000 -0.042 0.000 0.896 16 D CB 1.242 42.002 40.800 -0.067 0.000 1.194 16 D HN 0.389 nan 8.370 nan 0.000 0.429 17 Q N 0.968 120.742 119.800 -0.043 0.000 2.256 17 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 17 Q C -0.682 175.239 176.000 -0.131 0.000 0.916 17 Q CA -0.612 55.173 55.803 -0.030 0.000 0.932 17 Q CB 0.786 29.569 28.738 0.075 0.000 1.207 17 Q HN 0.561 nan 8.270 nan 0.000 0.426 18 K N 1.967 122.248 120.400 -0.198 0.000 2.536 18 K HA 0.468 4.788 4.320 -0.000 0.000 0.269 18 K C -1.124 175.374 176.600 -0.170 0.000 0.965 18 K CA -1.082 55.046 56.287 -0.264 0.000 0.860 18 K CB 1.046 33.165 32.500 -0.635 0.000 1.423 18 K HN 0.372 nan 8.250 nan 0.000 0.438 19 N N 1.955 120.612 118.700 -0.071 0.000 2.499 19 N HA 0.401 5.141 4.740 -0.000 0.000 0.281 19 N C -0.185 175.349 175.510 0.040 0.000 1.098 19 N CA -0.399 52.646 53.050 -0.008 0.000 0.979 19 N CB 0.950 39.458 38.487 0.035 0.000 1.121 19 N HN 0.595 nan 8.380 nan 0.000 0.466 20 I N -1.563 119.005 120.570 -0.003 0.000 2.846 20 I HA 0.514 4.684 4.170 -0.000 0.000 0.307 20 I C -0.575 175.563 176.117 0.034 0.000 1.053 20 I CA -1.099 60.219 61.300 0.030 0.000 1.050 20 I CB 1.935 39.900 38.000 -0.059 0.000 1.239 20 I HN 0.158 nan 8.210 nan 0.000 0.439 21 N N 2.103 120.839 118.700 0.059 0.000 2.455 21 N HA 0.527 5.267 4.740 -0.000 0.000 0.280 21 N C -0.469 175.121 175.510 0.133 0.000 1.055 21 N CA -0.244 52.844 53.050 0.063 0.000 0.961 21 N CB 1.560 40.044 38.487 -0.005 0.000 1.121 21 N HN 0.820 nan 8.380 nan 0.000 0.476 22 T N -1.543 113.082 114.554 0.118 0.000 2.864 22 T HA 0.606 4.956 4.350 -0.000 0.000 0.289 22 T C -0.549 174.274 174.700 0.205 0.000 1.082 22 T CA -0.747 61.451 62.100 0.162 0.000 1.009 22 T CB 1.744 70.755 68.868 0.238 0.000 1.234 22 T HN 0.184 nan 8.240 nan 0.000 0.526 23 T N 1.451 116.169 114.554 0.273 0.000 2.881 23 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 23 T C -1.970 172.939 174.700 0.348 0.000 1.000 23 T CA -0.463 61.797 62.100 0.266 0.000 0.978 23 T CB 0.983 69.971 68.868 0.199 0.000 0.997 23 T HN 0.639 nan 8.240 nan 0.000 0.443 24 Y N 2.084 122.446 120.300 0.104 0.000 2.331 24 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 24 Y C -0.030 175.856 175.900 -0.023 0.000 0.992 24 Y CA -0.616 57.431 58.100 -0.089 0.000 1.121 24 Y CB 1.357 39.668 38.460 -0.249 0.000 1.184 24 Y HN 0.589 nan 8.280 nan 0.000 0.469 25 S N 4.820 120.218 115.700 -0.503 0.000 2.548 25 S HA 0.258 4.728 4.470 -0.000 0.000 0.168 25 S C 0.272 174.655 174.600 -0.363 0.000 1.068 25 S CA 0.352 58.313 58.200 -0.398 0.000 1.129 25 S CB -0.287 62.877 63.200 -0.060 0.000 1.435 25 S HN 1.288 nan 8.310 nan 0.000 0.410 26 T N 1.991 116.085 114.554 -0.765 0.000 12.655 26 T HA -0.298 4.052 4.350 -0.000 0.000 0.417 26 T C 0.158 174.557 174.700 -0.501 0.000 1.457 26 T CA 1.886 63.684 62.100 -0.504 0.000 2.398 26 T CB -1.850 66.856 68.868 -0.271 0.000 2.819 26 T HN 0.620 nan 8.240 nan 0.000 0.750 27 Y N -0.026 120.081 120.300 -0.321 0.000 2.596 27 Y HA 0.687 5.237 4.550 -0.000 0.000 0.326 27 Y C -0.005 175.628 175.900 -0.445 0.000 1.167 27 Y CA -1.064 56.821 58.100 -0.358 0.000 1.246 27 Y CB 0.924 39.045 38.460 -0.564 0.000 1.347 27 Y HN 0.306 nan 8.280 nan 0.000 0.515 28 Y N 0.555 120.887 120.300 0.054 0.000 2.335 28 Y HA 0.352 4.901 4.550 -0.000 0.000 0.339 28 Y C -1.053 174.844 175.900 -0.005 0.000 0.987 28 Y CA -0.834 57.359 58.100 0.156 0.000 1.140 28 Y CB 0.351 38.947 38.460 0.226 0.000 1.173 28 Y HN 0.352 nan 8.280 nan 0.000 0.486 29 Y N 2.137 122.642 120.300 0.341 0.000 2.453 29 Y HA 0.402 4.952 4.550 -0.000 0.000 0.326 29 Y C 0.070 176.046 175.900 0.128 0.000 1.186 29 Y CA -1.188 57.057 58.100 0.242 0.000 1.200 29 Y CB 1.052 39.592 38.460 0.133 0.000 1.247 29 Y HN 0.393 nan 8.280 nan 0.000 0.482 30 L N 3.022 124.343 121.223 0.164 0.000 2.391 30 L HA 0.210 4.550 4.340 -0.000 0.000 0.249 30 L C -0.316 176.430 176.870 -0.207 0.000 1.308 30 L CA 0.256 54.888 54.840 -0.347 0.000 1.209 30 L CB -0.398 41.290 42.059 -0.619 0.000 1.401 30 L HN 0.554 nan 8.230 nan 0.000 0.416 31 Q N 1.759 121.532 119.800 -0.046 0.000 2.290 31 Q HA 0.206 4.546 4.340 -0.000 0.000 0.269 31 Q C -1.500 174.452 176.000 -0.080 0.000 1.016 31 Q CA -0.685 55.038 55.803 -0.133 0.000 0.754 31 Q CB 2.370 31.055 28.738 -0.089 0.000 1.247 31 Q HN 0.252 nan 8.270 nan 0.000 0.451 32 D N 2.998 123.299 120.400 -0.165 0.000 2.349 32 D HA 0.216 4.856 4.640 -0.000 0.000 0.232 32 D C -0.265 175.892 176.300 -0.237 0.000 1.071 32 D CA -0.247 53.663 54.000 -0.150 0.000 0.832 32 D CB 1.126 41.784 40.800 -0.237 0.000 1.086 32 D HN 0.680 nan 8.370 nan 0.000 0.504 33 N N 0.989 119.605 118.700 -0.139 0.000 2.392 33 N HA -0.061 4.679 4.740 -0.000 0.000 0.177 33 N C 1.487 176.931 175.510 -0.109 0.000 1.066 33 N CA 0.653 53.637 53.050 -0.110 0.000 0.895 33 N CB 0.428 38.889 38.487 -0.042 0.000 0.988 33 N HN 0.505 nan 8.380 nan 0.000 0.457 34 T N -1.676 112.801 114.554 -0.128 0.000 3.085 34 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 34 T C 0.766 175.349 174.700 -0.195 0.000 1.127 34 T CA 0.410 62.437 62.100 -0.122 0.000 1.103 34 T CB 0.091 68.901 68.868 -0.098 0.000 0.921 34 T HN -0.004 nan 8.240 nan 0.000 0.510 35 R N 0.992 121.300 120.500 -0.320 0.000 2.371 35 R HA 0.535 4.875 4.340 -0.000 0.000 0.312 35 R C 1.086 177.060 176.300 -0.544 0.000 0.980 35 R CA -0.037 55.697 56.100 -0.609 0.000 0.867 35 R CB 1.253 30.997 30.300 -0.926 0.000 1.163 35 R HN 0.406 nan 8.270 nan 0.000 0.492 36 G N 2.712 111.341 108.800 -0.285 0.000 2.596 36 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 36 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 36 G C 0.181 175.056 174.900 -0.041 0.000 1.240 36 G CA 0.347 45.415 45.100 -0.053 0.000 0.985 36 G HN 0.621 nan 8.290 nan 0.000 0.555 37 D N 2.915 123.321 120.400 0.011 0.000 2.324 37 D HA 0.437 5.077 4.640 -0.000 0.000 0.235 37 D C 1.273 177.650 176.300 0.129 0.000 1.095 37 D CA 1.960 56.001 54.000 0.068 0.000 0.871 37 D CB -0.252 40.603 40.800 0.092 0.000 0.906 37 D HN 1.676 nan 8.370 nan 0.000 0.522 38 G N 0.345 109.133 108.800 -0.019 0.000 2.539 38 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 38 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 38 G C -0.937 173.828 174.900 -0.226 0.000 1.258 38 G CA -0.990 43.979 45.100 -0.218 0.000 0.846 38 G HN 0.115 nan 8.290 nan 0.000 0.647 39 I N 0.518 120.815 120.570 -0.456 0.000 2.382 39 I HA 0.545 4.715 4.170 -0.000 0.000 0.286 39 I C -0.649 175.262 176.117 -0.344 0.000 1.002 39 I CA -0.584 60.567 61.300 -0.248 0.000 1.135 39 I CB 1.338 39.181 38.000 -0.261 0.000 1.288 39 I HN 0.319 nan 8.210 nan 0.000 0.448 40 F N 3.411 123.483 119.950 0.203 0.000 2.467 40 F HA 0.491 5.018 4.527 -0.000 0.000 0.336 40 F C 0.295 176.227 175.800 0.220 0.000 1.123 40 F CA -0.653 57.442 58.000 0.159 0.000 0.964 40 F CB 2.129 41.226 39.000 0.162 0.000 1.136 40 F HN 0.228 nan 8.300 nan 0.000 0.447 41 T N 2.852 117.532 114.554 0.210 0.000 2.792 41 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 41 T C -1.063 173.734 174.700 0.162 0.000 0.990 41 T CA -0.644 61.602 62.100 0.243 0.000 0.960 41 T CB 0.630 69.553 68.868 0.093 0.000 0.939 41 T HN 0.302 nan 8.240 nan 0.000 0.439 42 Y N 0.847 121.325 120.300 0.298 0.000 2.528 42 Y HA 0.497 5.047 4.550 -0.000 0.000 0.335 42 Y C 0.291 176.426 175.900 0.392 0.000 1.093 42 Y CA -1.209 57.079 58.100 0.314 0.000 1.134 42 Y CB 1.281 39.861 38.460 0.199 0.000 1.253 42 Y HN 0.456 nan 8.280 nan 0.000 0.478 43 D N 0.884 121.578 120.400 0.490 0.000 2.329 43 D HA 0.383 5.023 4.640 -0.000 0.000 0.232 43 D C 0.122 176.569 176.300 0.245 0.000 1.088 43 D CA -0.186 54.030 54.000 0.359 0.000 0.835 43 D CB 1.688 42.475 40.800 -0.022 0.000 1.078 43 D HN 0.673 nan 8.370 nan 0.000 0.495 44 A N 4.071 127.042 122.820 0.251 0.000 2.251 44 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 44 A C 0.871 178.511 177.584 0.095 0.000 1.187 44 A CA 0.069 52.213 52.037 0.180 0.000 0.823 44 A CB -0.403 18.739 19.000 0.237 0.000 0.846 44 A HN 0.744 nan 8.150 nan 0.000 0.486 45 K N -1.723 118.701 120.400 0.041 0.000 3.012 45 K HA -0.294 4.026 4.320 -0.000 0.000 0.259 45 K C -0.572 175.952 176.600 -0.126 0.000 0.989 45 K CA 0.892 57.107 56.287 -0.121 0.000 0.728 45 K CB -2.652 29.810 32.500 -0.062 0.000 1.260 45 K HN 0.767 nan 8.250 nan 0.000 0.480 46 Y N -3.190 117.198 120.300 0.146 0.000 4.409 46 Y HA -0.342 4.208 4.550 -0.000 0.000 0.228 46 Y C 0.828 176.714 175.900 -0.023 0.000 1.108 46 Y CA 0.436 58.580 58.100 0.074 0.000 1.955 46 Y CB -1.218 37.284 38.460 0.070 0.000 1.615 46 Y HN 0.297 nan 8.280 nan 0.000 0.665 47 R N -0.056 120.474 120.500 0.050 0.000 2.943 47 R HA 0.575 4.915 4.340 -0.000 0.000 0.246 47 R C 1.186 177.356 176.300 -0.217 0.000 1.201 47 R CA 0.048 56.120 56.100 -0.047 0.000 1.056 47 R CB 0.588 30.884 30.300 -0.007 0.000 1.243 47 R HN 0.131 nan 8.270 nan 0.000 0.498 48 T N -3.696 110.715 114.554 -0.238 0.000 3.054 48 T HA 0.127 4.477 4.350 -0.000 0.000 0.255 48 T C 0.571 175.277 174.700 0.010 0.000 1.035 48 T CA -0.072 61.840 62.100 -0.313 0.000 0.941 48 T CB 0.200 68.894 68.868 -0.290 0.000 1.026 48 T HN 0.237 nan 8.240 nan 0.000 0.533 49 T N 3.043 117.600 114.554 0.004 0.000 2.761 49 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 49 T C -0.421 174.304 174.700 0.041 0.000 0.934 49 T CA -0.269 61.845 62.100 0.023 0.000 1.091 49 T CB 0.106 68.976 68.868 0.003 0.000 0.896 49 T HN 0.292 nan 8.240 nan 0.000 0.515 50 L N 6.213 127.447 121.223 0.018 0.000 2.330 50 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 50 L C -0.865 175.941 176.870 -0.105 0.000 1.013 50 L CA -1.971 52.849 54.840 -0.034 0.000 0.816 50 L CB 1.855 43.882 42.059 -0.053 0.000 1.287 50 L HN 0.461 nan 8.230 nan 0.000 0.435 51 P HA 0.135 nan 4.420 nan 0.000 0.236 51 P C 0.588 177.813 177.300 -0.125 0.000 1.177 51 P CA 0.757 63.657 63.100 -0.332 0.000 0.773 51 P CB 0.766 31.902 31.700 -0.939 0.000 0.878 52 G N -0.184 108.606 108.800 -0.017 0.000 2.464 52 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 52 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 52 G C -0.833 174.197 174.900 0.217 0.000 1.186 52 G CA -0.287 44.878 45.100 0.108 0.000 1.010 52 G HN 0.262 nan 8.290 nan 0.000 0.585 53 S N 0.291 116.144 115.700 0.255 0.000 2.475 53 S HA 0.643 5.113 4.470 -0.000 0.000 0.298 53 S C 0.321 175.075 174.600 0.256 0.000 1.119 53 S CA -0.565 57.765 58.200 0.217 0.000 1.085 53 S CB 1.507 64.738 63.200 0.051 0.000 1.028 53 S HN 0.744 nan 8.310 nan 0.000 0.489 54 L N 3.946 125.235 121.223 0.110 0.000 2.499 54 L HA 0.104 4.444 4.340 -0.000 0.000 0.273 54 L C -0.096 176.848 176.870 0.123 0.000 1.195 54 L CA -0.165 54.562 54.840 -0.188 0.000 0.882 54 L CB 0.241 42.178 42.059 -0.203 0.000 1.133 54 L HN 0.746 nan 8.230 nan 0.000 0.483 55 W N 6.191 127.488 121.300 -0.005 0.000 2.397 55 W HA 0.271 4.932 4.660 0.001 0.000 0.327 55 W C -0.541 176.063 176.519 0.142 0.000 1.421 55 W CA -0.562 56.835 57.345 0.085 0.000 1.288 55 W CB 0.531 30.017 29.460 0.044 0.000 1.312 55 W HN 0.586 nan 8.180 nan 0.000 0.559 56 A N 5.944 128.755 122.820 -0.015 0.000 2.331 56 A HA 0.413 4.733 4.320 -0.000 0.000 0.320 56 A C -1.075 176.446 177.584 -0.105 0.000 1.138 56 A CA -0.556 51.336 52.037 -0.240 0.000 0.790 56 A CB 1.377 19.994 19.000 -0.638 0.000 1.206 56 A HN 0.602 nan 8.150 nan 0.000 0.470 57 D N 2.006 122.457 120.400 0.083 0.000 2.879 57 D HA 0.513 5.153 4.640 -0.000 0.000 0.236 57 D C 0.751 177.214 176.300 0.271 0.000 1.171 57 D CA 0.114 54.190 54.000 0.127 0.000 0.868 57 D CB 2.395 43.161 40.800 -0.057 0.000 1.598 57 D HN 0.426 nan 8.370 nan 0.000 0.497 58 A N 3.019 125.984 122.820 0.241 0.000 1.929 58 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 58 A C 1.112 178.823 177.584 0.210 0.000 1.176 58 A CA 1.648 53.828 52.037 0.237 0.000 0.628 58 A CB -0.024 19.062 19.000 0.142 0.000 0.816 58 A HN 0.650 nan 8.150 nan 0.000 0.444 59 D N -3.717 116.689 120.400 0.011 0.000 2.513 59 D HA 0.096 4.736 4.640 -0.000 0.000 0.222 59 D C 0.295 176.302 176.300 -0.488 0.000 1.210 59 D CA 0.028 53.940 54.000 -0.146 0.000 0.825 59 D CB -0.716 40.020 40.800 -0.107 0.000 1.037 59 D HN 0.143 nan 8.370 nan 0.000 0.506 60 N N 0.223 118.543 118.700 -0.634 0.000 2.800 60 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 60 N C -1.179 174.102 175.510 -0.382 0.000 1.078 60 N CA 0.877 53.565 53.050 -0.603 0.000 0.804 60 N CB -0.964 36.909 38.487 -1.024 0.000 1.135 60 N HN 0.551 nan 8.380 nan 0.000 0.565 61 Q N -0.386 119.078 119.800 -0.559 0.000 2.325 61 Q HA 0.374 4.714 4.340 -0.000 0.000 0.270 61 Q C -0.774 174.910 176.000 -0.527 0.000 1.020 61 Q CA -0.425 55.207 55.803 -0.286 0.000 0.785 61 Q CB 0.850 29.614 28.738 0.044 0.000 1.259 61 Q HN 0.252 nan 8.270 nan 0.000 0.452 62 F N 2.027 121.770 119.950 -0.346 0.000 2.434 62 F HA 0.326 4.853 4.527 -0.000 0.000 0.316 62 F C 0.079 175.639 175.800 -0.401 0.000 1.222 62 F CA -0.336 57.492 58.000 -0.287 0.000 1.207 62 F CB 0.197 39.010 39.000 -0.311 0.000 1.466 62 F HN 0.545 nan 8.300 nan 0.000 0.545 63 F N 0.547 120.555 119.950 0.097 0.000 2.653 63 F HA 0.415 4.942 4.527 -0.000 0.000 0.304 63 F C 1.360 177.214 175.800 0.090 0.000 1.092 63 F CA -0.436 57.608 58.000 0.074 0.000 1.279 63 F CB -0.004 39.016 39.000 0.033 0.000 1.044 63 F HN 0.201 nan 8.300 nan 0.000 0.564 64 A N 0.243 123.212 122.820 0.250 0.000 2.322 64 A HA 0.388 4.708 4.320 -0.000 0.000 0.269 64 A C 1.511 179.242 177.584 0.246 0.000 1.094 64 A CA 0.263 52.442 52.037 0.236 0.000 0.807 64 A CB 0.362 19.509 19.000 0.245 0.000 1.047 64 A HN 0.296 nan 8.150 nan 0.000 0.487 65 S N 0.663 116.504 115.700 0.235 0.000 2.402 65 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 65 S C 1.663 176.451 174.600 0.314 0.000 1.021 65 S CA 1.703 60.041 58.200 0.229 0.000 0.974 65 S CB -0.779 62.535 63.200 0.189 0.000 0.800 65 S HN 0.792 nan 8.310 nan 0.000 0.484 66 Y N 2.788 123.242 120.300 0.258 0.000 2.274 66 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 66 Y C 1.670 177.915 175.900 0.575 0.000 1.145 66 Y CA 1.889 60.218 58.100 0.381 0.000 1.203 66 Y CB -0.291 38.331 38.460 0.269 0.000 0.984 66 Y HN 0.255 nan 8.280 nan 0.000 0.533 67 D N 0.072 120.773 120.400 0.502 0.000 2.144 67 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 67 D C 2.314 178.541 176.300 -0.121 0.000 0.978 67 D CA 1.145 55.280 54.000 0.225 0.000 0.833 67 D CB -0.701 40.264 40.800 0.275 0.000 0.961 67 D HN 0.473 nan 8.370 nan 0.000 0.470 68 A N 1.889 124.692 122.820 -0.027 0.000 1.894 68 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 68 A C -0.160 177.295 177.584 -0.214 0.000 1.237 68 A CA 2.197 54.175 52.037 -0.097 0.000 0.660 68 A CB -1.749 17.246 19.000 -0.008 0.000 0.835 68 A HN 0.244 nan 8.150 nan 0.000 0.461 69 P HA 0.024 nan 4.420 nan 0.000 0.219 69 P C 1.591 178.637 177.300 -0.424 0.000 1.150 69 P CA 1.622 64.524 63.100 -0.330 0.000 0.814 69 P CB -0.142 31.327 31.700 -0.385 0.000 0.787 70 A N -0.289 122.181 122.820 -0.583 0.000 1.898 70 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 70 A C 2.319 179.562 177.584 -0.569 0.000 1.181 70 A CA 1.623 53.235 52.037 -0.709 0.000 0.620 70 A CB -1.714 16.370 19.000 -1.528 0.000 0.819 70 A HN 0.001 nan 8.150 nan 0.000 0.442 71 V N 0.763 120.343 119.914 -0.557 0.000 2.252 71 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 71 V C 2.258 178.141 176.094 -0.351 0.000 1.056 71 V CA 2.517 64.539 62.300 -0.464 0.000 1.022 71 V CB -0.812 30.759 31.823 -0.421 0.000 0.641 71 V HN 0.505 nan 8.190 nan 0.000 0.445 72 D N -0.098 120.080 120.400 -0.370 0.000 2.117 72 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 72 D C 2.222 178.356 176.300 -0.276 0.000 0.982 72 D CA 1.582 55.331 54.000 -0.419 0.000 0.828 72 D CB -0.374 40.265 40.800 -0.269 0.000 0.967 72 D HN 0.422 nan 8.370 nan 0.000 0.464 73 A N 0.303 122.963 122.820 -0.265 0.000 1.877 73 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 73 A C 2.061 179.627 177.584 -0.029 0.000 1.186 73 A CA 1.899 53.804 52.037 -0.220 0.000 0.620 73 A CB -0.900 17.936 19.000 -0.275 0.000 0.822 73 A HN 0.264 nan 8.150 nan 0.000 0.443 74 H N -2.100 116.876 119.070 -0.158 0.000 2.267 74 H HA -0.206 4.350 4.556 0.000 0.000 0.297 74 H C 1.890 177.158 175.328 -0.101 0.000 1.080 74 H CA 2.405 58.373 56.048 -0.134 0.000 1.278 74 H CB -0.557 29.056 29.762 -0.248 0.000 1.365 74 H HN 0.559 nan 8.280 nan 0.000 0.489 75 Y N -0.186 119.954 120.300 -0.267 0.000 2.114 75 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 75 Y C 2.081 177.885 175.900 -0.159 0.000 1.143 75 Y CA 2.038 59.954 58.100 -0.305 0.000 1.135 75 Y CB -0.635 37.556 38.460 -0.448 0.000 0.980 75 Y HN 0.342 nan 8.280 nan 0.000 0.499 76 Y N -0.973 119.373 120.300 0.076 0.000 2.352 76 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 76 Y C 2.521 178.421 175.900 -0.000 0.000 1.136 76 Y CA 0.062 58.187 58.100 0.041 0.000 1.227 76 Y CB -0.292 38.209 38.460 0.070 0.000 0.991 76 Y HN 0.255 nan 8.280 nan 0.000 0.545 77 A N 0.420 123.317 122.820 0.129 0.000 1.930 77 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 77 A C 2.464 180.079 177.584 0.052 0.000 1.175 77 A CA 1.547 53.653 52.037 0.114 0.000 0.627 77 A CB -1.321 17.747 19.000 0.114 0.000 0.815 77 A HN 0.463 nan 8.150 nan 0.000 0.443 78 G N -0.339 108.395 108.800 -0.110 0.000 2.433 78 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 78 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 78 G C 1.689 176.568 174.900 -0.036 0.000 1.186 78 G CA 1.620 46.620 45.100 -0.166 0.000 0.779 78 G HN 0.923 nan 8.290 nan 0.000 0.543 79 V N 0.756 120.630 119.914 -0.067 0.000 2.407 79 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 79 V C 2.697 178.889 176.094 0.163 0.000 1.055 79 V CA 3.121 65.468 62.300 0.079 0.000 1.049 79 V CB -0.952 30.940 31.823 0.114 0.000 0.662 79 V HN 0.362 nan 8.190 nan 0.000 0.455 80 T N -0.336 114.313 114.554 0.159 0.000 2.746 80 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 80 T C 1.615 176.471 174.700 0.260 0.000 1.039 80 T CA 2.236 64.447 62.100 0.185 0.000 1.142 80 T CB -0.532 68.459 68.868 0.206 0.000 0.866 80 T HN 0.770 nan 8.240 nan 0.000 0.444 81 Y N 2.259 122.639 120.300 0.133 0.000 2.145 81 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 81 Y C 2.019 177.954 175.900 0.058 0.000 1.145 81 Y CA 1.549 59.715 58.100 0.110 0.000 1.148 81 Y CB -0.300 38.182 38.460 0.036 0.000 0.981 81 Y HN 0.109 nan 8.280 nan 0.000 0.507 82 D N -0.629 119.916 120.400 0.242 0.000 2.123 82 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 82 D C 1.879 178.107 176.300 -0.121 0.000 0.992 82 D CA 1.833 55.912 54.000 0.132 0.000 0.833 82 D CB -0.890 40.038 40.800 0.212 0.000 0.954 82 D HN 0.569 nan 8.370 nan 0.000 0.455 83 Y N 0.154 120.193 120.300 -0.436 0.000 2.114 83 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 83 Y C 2.167 177.694 175.900 -0.621 0.000 1.143 83 Y CA 1.636 59.175 58.100 -0.936 0.000 1.135 83 Y CB -0.617 37.263 38.460 -0.966 0.000 0.980 83 Y HN -0.012 nan 8.280 nan 0.000 0.499 84 Y N 0.646 120.734 120.300 -0.353 0.000 2.181 84 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 84 Y C 2.753 178.371 175.900 -0.471 0.000 1.146 84 Y CA 2.023 59.879 58.100 -0.406 0.000 1.164 84 Y CB -0.307 38.000 38.460 -0.254 0.000 0.982 84 Y HN 0.078 nan 8.280 nan 0.000 0.515 85 K N 0.171 120.372 120.400 -0.333 0.000 2.031 85 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 85 K C 1.575 178.016 176.600 -0.265 0.000 1.049 85 K CA 1.420 57.522 56.287 -0.310 0.000 0.939 85 K CB -0.113 32.188 32.500 -0.331 0.000 0.717 85 K HN 0.299 nan 8.250 nan 0.000 0.438 86 N N 0.412 118.945 118.700 -0.279 0.000 2.171 86 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 86 N C 1.859 177.167 175.510 -0.337 0.000 1.021 86 N CA 1.057 53.973 53.050 -0.224 0.000 0.854 86 N CB -0.141 38.298 38.487 -0.080 0.000 0.994 86 N HN 0.010 nan 8.380 nan 0.000 0.426 87 V N 0.371 119.914 119.914 -0.618 0.000 2.599 87 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 87 V C 1.171 176.708 176.094 -0.928 0.000 1.046 87 V CA 1.164 62.965 62.300 -0.831 0.000 1.065 87 V CB -0.273 30.801 31.823 -1.249 0.000 0.703 87 V HN 0.376 nan 8.190 nan 0.000 0.464 88 H N -1.056 117.663 119.070 -0.585 0.000 3.058 88 H HA 0.314 4.870 4.556 -0.000 0.000 0.266 88 H C 0.524 175.621 175.328 -0.386 0.000 1.135 88 H CA -0.106 55.583 56.048 -0.599 0.000 1.174 88 H CB 0.357 29.386 29.762 -1.223 0.000 1.581 88 H HN 0.350 nan 8.280 nan 0.000 0.553 89 N N 1.226 119.789 118.700 -0.228 0.000 2.776 89 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 89 N C 0.077 175.525 175.510 -0.104 0.000 1.111 89 N CA 0.396 53.363 53.050 -0.139 0.000 0.711 89 N CB -0.539 37.895 38.487 -0.088 0.000 1.065 89 N HN 0.443 nan 8.380 nan 0.000 0.556 90 R N 0.989 121.412 120.500 -0.129 0.000 2.387 90 R HA 0.448 4.788 4.340 -0.000 0.000 0.314 90 R C -0.272 175.896 176.300 -0.220 0.000 0.958 90 R CA -0.512 55.525 56.100 -0.106 0.000 0.846 90 R CB 0.733 31.013 30.300 -0.033 0.000 1.147 90 R HN 0.082 nan 8.270 nan 0.000 0.447 91 L N 4.319 125.418 121.223 -0.207 0.000 2.270 91 L HA 0.274 4.613 4.340 -0.000 0.000 0.286 91 L C 0.443 177.157 176.870 -0.260 0.000 1.059 91 L CA -0.129 54.558 54.840 -0.254 0.000 0.839 91 L CB 0.977 42.974 42.059 -0.103 0.000 1.221 91 L HN 0.962 nan 8.230 nan 0.000 0.431 92 S N 1.769 117.242 115.700 -0.379 0.000 3.654 92 S HA -0.290 4.180 4.470 -0.000 0.000 0.640 92 S C 0.844 175.252 174.600 -0.320 0.000 2.223 92 S CA 1.044 59.119 58.200 -0.209 0.000 2.391 92 S CB -0.401 62.689 63.200 -0.184 0.000 0.328 92 S HN 0.747 nan 8.310 nan 0.000 1.790 93 Y N 1.026 121.170 120.300 -0.259 0.000 2.373 93 Y HA 0.139 4.689 4.550 -0.000 0.000 0.293 93 Y C 1.913 177.530 175.900 -0.472 0.000 1.129 93 Y CA 1.475 59.334 58.100 -0.402 0.000 1.226 93 Y CB -0.572 37.649 38.460 -0.400 0.000 1.000 93 Y HN 0.647 nan 8.280 nan 0.000 0.549 94 D N -0.393 119.544 120.400 -0.771 0.000 2.354 94 D HA 0.115 4.755 4.640 -0.000 0.000 0.209 94 D C 1.849 177.942 176.300 -0.346 0.000 1.015 94 D CA 0.724 54.293 54.000 -0.718 0.000 0.867 94 D CB -0.117 40.067 40.800 -1.026 0.000 0.933 94 D HN 0.521 nan 8.370 nan 0.000 0.520 95 G N 0.633 109.252 108.800 -0.303 0.000 2.157 95 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 95 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 95 G C 0.574 175.386 174.900 -0.147 0.000 0.979 95 G CA 0.199 45.190 45.100 -0.180 0.000 0.650 95 G HN 0.425 nan 8.290 nan 0.000 0.529 96 N N 0.569 119.154 118.700 -0.192 0.000 2.365 96 N HA 0.145 4.885 4.740 -0.000 0.000 0.257 96 N C 0.721 176.158 175.510 -0.122 0.000 1.287 96 N CA 0.279 53.250 53.050 -0.132 0.000 0.882 96 N CB -0.192 38.232 38.487 -0.104 0.000 1.250 96 N HN 0.537 nan 8.380 nan 0.000 0.507 97 N N -0.083 118.544 118.700 -0.122 0.000 2.747 97 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 97 N C -0.258 175.204 175.510 -0.079 0.000 1.107 97 N CA 0.426 53.458 53.050 -0.031 0.000 0.707 97 N CB -0.650 37.856 38.487 0.032 0.000 1.054 97 N HN 0.298 nan 8.380 nan 0.000 0.555 98 A N 0.406 123.074 122.820 -0.254 0.000 2.511 98 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 98 A C 1.009 178.544 177.584 -0.082 0.000 1.069 98 A CA 0.405 52.298 52.037 -0.239 0.000 0.763 98 A CB 0.326 18.994 19.000 -0.552 0.000 1.001 98 A HN 0.523 nan 8.150 nan 0.000 0.498 99 A N 2.457 125.341 122.820 0.106 0.000 2.540 99 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 99 A C 0.178 178.010 177.584 0.414 0.000 1.061 99 A CA 0.196 52.411 52.037 0.298 0.000 0.758 99 A CB -0.349 18.868 19.000 0.361 0.000 0.991 99 A HN 0.723 nan 8.150 nan 0.000 0.502 100 I N 2.447 123.281 120.570 0.440 0.000 2.315 100 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 100 I C 0.552 176.957 176.117 0.481 0.000 1.006 100 I CA -0.096 61.493 61.300 0.483 0.000 1.265 100 I CB 1.175 39.401 38.000 0.376 0.000 1.387 100 I HN 0.687 nan 8.210 nan 0.000 0.475 101 R N 3.466 124.227 120.500 0.434 0.000 2.686 101 R HA 0.668 5.008 4.340 -0.000 0.000 0.286 101 R C -1.297 175.188 176.300 0.309 0.000 0.969 101 R CA -0.385 55.969 56.100 0.423 0.000 0.898 101 R CB 2.254 32.707 30.300 0.255 0.000 1.183 101 R HN 0.606 nan 8.270 nan 0.000 0.456 102 S N 0.506 116.425 115.700 0.364 0.000 2.548 102 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 102 S C -1.355 173.442 174.600 0.329 0.000 1.129 102 S CA -0.821 57.565 58.200 0.309 0.000 0.931 102 S CB 2.107 65.553 63.200 0.410 0.000 1.068 102 S HN 0.488 nan 8.310 nan 0.000 0.480 103 S N 1.828 117.640 115.700 0.187 0.000 2.502 103 S HA 0.722 5.192 4.470 -0.000 0.000 0.304 103 S C -0.106 174.626 174.600 0.220 0.000 1.097 103 S CA -0.795 57.531 58.200 0.210 0.000 1.045 103 S CB 1.462 64.715 63.200 0.087 0.000 1.019 103 S HN 0.726 nan 8.310 nan 0.000 0.481 104 V N 0.240 120.302 119.914 0.245 0.000 2.994 104 V HA 0.672 4.792 4.120 -0.000 0.000 0.318 104 V C 0.065 176.263 176.094 0.173 0.000 1.085 104 V CA -0.682 61.699 62.300 0.135 0.000 0.998 104 V CB 0.791 32.554 31.823 -0.100 0.000 1.063 104 V HN 1.019 nan 8.190 nan 0.000 0.447 105 H N -1.005 118.177 119.070 0.187 0.000 2.886 105 H HA -0.206 4.350 4.556 0.000 0.000 0.294 105 H C -0.497 174.972 175.328 0.236 0.000 1.246 105 H CA 1.154 57.293 56.048 0.151 0.000 1.142 105 H CB -1.810 27.875 29.762 -0.129 0.000 1.358 105 H HN 0.978 nan 8.280 nan 0.000 0.406 106 Y N 1.405 121.838 120.300 0.223 0.000 2.402 106 Y HA 0.332 4.882 4.550 0.001 0.000 0.333 106 Y C 1.109 177.112 175.900 0.173 0.000 1.076 106 Y CA 1.181 59.363 58.100 0.137 0.000 1.299 106 Y CB 0.703 39.177 38.460 0.024 0.000 1.197 106 Y HN 0.501 nan 8.280 nan 0.000 0.517 107 S N 3.604 119.100 115.700 -0.339 0.000 3.381 107 S HA -0.276 4.194 4.470 -0.000 0.000 0.636 107 S C -0.895 173.792 174.600 0.145 0.000 2.614 107 S CA 0.798 58.873 58.200 -0.208 0.000 2.810 107 S CB -0.600 62.322 63.200 -0.463 0.000 0.331 107 S HN 0.891 nan 8.310 nan 0.000 1.788 108 Q N 0.455 120.321 119.800 0.110 0.000 2.322 108 Q HA 0.512 4.852 4.340 -0.000 0.000 0.265 108 Q C 0.700 176.795 176.000 0.158 0.000 0.985 108 Q CA -0.003 55.857 55.803 0.096 0.000 0.849 108 Q CB 1.457 30.191 28.738 -0.007 0.000 1.274 108 Q HN 1.681 nan 8.270 nan 0.000 0.449 109 G N 2.216 111.120 108.800 0.173 0.000 2.323 109 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.292 109 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.292 109 G C -0.639 174.401 174.900 0.235 0.000 1.040 109 G CA 0.255 45.461 45.100 0.175 0.000 0.942 109 G HN 0.626 nan 8.290 nan 0.000 0.506 110 Y N 0.932 121.338 120.300 0.176 0.000 2.436 110 Y HA 0.418 4.968 4.550 -0.000 0.000 0.343 110 Y C 0.635 176.638 175.900 0.171 0.000 1.008 110 Y CA -1.185 57.035 58.100 0.199 0.000 1.241 110 Y CB 0.623 39.267 38.460 0.307 0.000 1.153 110 Y HN 0.144 nan 8.280 nan 0.000 0.521 111 N N 6.067 124.551 118.700 -0.359 0.000 3.052 111 N HA 0.089 4.829 4.740 -0.000 0.000 0.302 111 N C -0.924 174.270 175.510 -0.526 0.000 1.332 111 N CA 0.127 53.039 53.050 -0.230 0.000 1.129 111 N CB -0.522 38.016 38.487 0.085 0.000 1.436 111 N HN 0.640 nan 8.380 nan 0.000 0.536 112 N N -0.431 117.909 118.700 -0.599 0.000 3.355 112 N HA 0.514 5.254 4.740 -0.000 0.000 0.238 112 N C -1.841 173.673 175.510 0.008 0.000 1.466 112 N CA -0.382 52.440 53.050 -0.379 0.000 0.882 112 N CB 1.367 39.650 38.487 -0.339 0.000 1.406 112 N HN 0.090 nan 8.380 nan 0.000 0.500 113 A N 0.149 123.025 122.820 0.092 0.000 2.527 113 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 113 A C -1.671 176.047 177.584 0.223 0.000 1.117 113 A CA -0.518 51.536 52.037 0.028 0.000 0.723 113 A CB 0.997 19.984 19.000 -0.022 0.000 1.313 113 A HN 0.728 nan 8.150 nan 0.000 0.411 114 F N -2.682 117.169 119.950 -0.166 0.000 2.746 114 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 114 F C -1.290 174.460 175.800 -0.083 0.000 1.135 114 F CA -1.181 56.771 58.000 -0.081 0.000 0.954 114 F CB 0.949 39.896 39.000 -0.088 0.000 1.276 114 F HN 0.813 nan 8.300 nan 0.000 0.440 115 W N 5.654 126.961 121.300 0.011 0.000 2.332 115 W HA 0.283 4.944 4.660 0.001 0.000 0.306 115 W C -0.454 176.070 176.519 0.009 0.000 1.149 115 W CA -0.540 56.764 57.345 -0.067 0.000 1.271 115 W CB 1.498 30.948 29.460 -0.017 0.000 1.243 115 W HN 0.833 nan 8.180 nan 0.000 0.459 116 N N 4.356 122.707 118.700 -0.582 0.000 2.295 116 N HA 0.140 4.880 4.740 -0.000 0.000 0.221 116 N C 1.071 176.180 175.510 -0.669 0.000 1.129 116 N CA 0.465 53.272 53.050 -0.406 0.000 0.836 116 N CB 0.281 38.650 38.487 -0.196 0.000 1.040 116 N HN 0.753 nan 8.380 nan 0.000 0.494 117 G N -0.393 107.668 108.800 -1.232 0.000 2.284 117 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.230 117 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.230 117 G C 0.812 175.397 174.900 -0.526 0.000 1.021 117 G CA 0.602 45.408 45.100 -0.489 0.000 0.619 117 G HN 0.919 nan 8.290 nan 0.000 0.510 118 S N -0.252 114.878 115.700 -0.950 0.000 2.679 118 S HA 0.535 5.005 4.470 -0.000 0.000 0.258 118 S C 0.181 174.288 174.600 -0.820 0.000 1.068 118 S CA 0.972 58.783 58.200 -0.649 0.000 1.115 118 S CB 0.732 63.786 63.200 -0.244 0.000 1.078 118 S HN 1.580 nan 8.310 nan 0.000 0.603 119 E N 0.168 119.651 120.200 -1.195 0.000 2.429 119 E HA 0.562 4.912 4.350 -0.000 0.000 0.280 119 E C -1.499 174.815 176.600 -0.477 0.000 1.068 119 E CA -1.109 54.944 56.400 -0.578 0.000 0.837 119 E CB 0.610 30.123 29.700 -0.311 0.000 1.357 119 E HN 0.127 nan 8.360 nan 0.000 0.455 120 M N 1.398 120.921 119.600 -0.128 0.000 2.277 120 M HA 0.472 4.952 4.480 -0.000 0.000 0.350 120 M C -1.031 174.942 176.300 -0.546 0.000 1.180 120 M CA -0.835 54.319 55.300 -0.244 0.000 1.103 120 M CB 1.784 34.360 32.600 -0.041 0.000 1.577 120 M HN 0.387 nan 8.290 nan 0.000 0.459 121 V N 3.120 122.446 119.914 -0.979 0.000 2.656 121 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 121 V C -1.509 173.975 176.094 -1.017 0.000 1.051 121 V CA -0.767 60.896 62.300 -1.062 0.000 0.893 121 V CB 1.828 32.598 31.823 -1.755 0.000 0.999 121 V HN 0.648 nan 8.190 nan 0.000 0.426 122 Y N 1.887 122.040 120.300 -0.245 0.000 2.326 122 Y HA 0.690 5.240 4.550 -0.000 0.000 0.329 122 Y C 0.772 176.744 175.900 0.120 0.000 0.973 122 Y CA -0.495 57.575 58.100 -0.050 0.000 1.162 122 Y CB 2.071 40.512 38.460 -0.033 0.000 1.147 122 Y HN 0.767 nan 8.280 nan 0.000 0.456 123 G N 1.093 110.135 108.800 0.402 0.000 2.562 123 G HA2 0.135 4.095 3.960 -0.000 0.000 0.275 123 G HA3 0.135 4.095 3.960 -0.000 0.000 0.275 123 G C 0.122 175.216 174.900 0.323 0.000 1.196 123 G CA -0.462 44.955 45.100 0.527 0.000 0.908 123 G HN 0.661 nan 8.290 nan 0.000 0.524 124 D N -0.316 120.280 120.400 0.328 0.000 2.350 124 D HA 0.224 4.864 4.640 -0.000 0.000 0.213 124 D C 1.612 178.046 176.300 0.224 0.000 1.031 124 D CA 1.215 55.373 54.000 0.264 0.000 0.861 124 D CB 0.320 41.327 40.800 0.346 0.000 0.926 124 D HN 0.899 nan 8.370 nan 0.000 0.520 125 G N 2.147 111.078 108.800 0.218 0.000 2.829 125 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.628 125 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.628 125 G C 0.087 175.099 174.900 0.187 0.000 1.412 125 G CA 0.053 45.285 45.100 0.219 0.000 0.864 125 G HN 0.193 nan 8.290 nan 0.000 0.544 126 D N -0.921 119.577 120.400 0.163 0.000 2.349 126 D HA 0.411 5.051 4.640 -0.000 0.000 0.214 126 D C 1.825 178.177 176.300 0.086 0.000 1.063 126 D CA 1.095 55.162 54.000 0.111 0.000 0.847 126 D CB -0.039 40.812 40.800 0.085 0.000 0.933 126 D HN 2.204 nan 8.370 nan 0.000 0.513 127 G N -0.046 108.813 108.800 0.099 0.000 2.176 127 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 127 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 127 G C 0.808 175.723 174.900 0.025 0.000 0.979 127 G CA 0.526 45.669 45.100 0.071 0.000 0.641 127 G HN 0.456 nan 8.290 nan 0.000 0.530 128 Q N -1.872 117.930 119.800 0.002 0.000 2.527 128 Q HA 0.094 4.434 4.340 -0.000 0.000 0.252 128 Q C 2.387 178.293 176.000 -0.156 0.000 0.827 128 Q CA 0.882 56.647 55.803 -0.062 0.000 0.979 128 Q CB 0.354 29.064 28.738 -0.046 0.000 1.248 128 Q HN 0.428 nan 8.270 nan 0.000 0.578 129 T N 0.052 114.525 114.554 -0.135 0.000 2.937 129 T HA 0.139 4.489 4.350 -0.000 0.000 0.260 129 T C -0.007 174.401 174.700 -0.486 0.000 1.051 129 T CA 0.940 62.850 62.100 -0.317 0.000 1.141 129 T CB 0.155 68.948 68.868 -0.124 0.000 0.879 129 T HN 0.003 nan 8.240 nan 0.000 0.459 130 F N -0.148 119.784 119.950 -0.031 0.000 2.631 130 F HA 0.540 5.067 4.527 -0.000 0.000 0.308 130 F C -0.580 175.241 175.800 0.035 0.000 1.097 130 F CA -1.716 56.300 58.000 0.027 0.000 0.952 130 F CB 1.729 40.772 39.000 0.072 0.000 1.307 130 F HN -0.058 nan 8.300 nan 0.000 0.450 131 I N -0.516 120.231 120.570 0.294 0.000 2.947 131 I HA 0.653 4.823 4.170 -0.000 0.000 0.314 131 I C -2.660 173.579 176.117 0.204 0.000 1.028 131 I CA -2.961 58.456 61.300 0.195 0.000 1.077 131 I CB 1.290 39.367 38.000 0.128 0.000 1.274 131 I HN 0.223 nan 8.210 nan 0.000 0.485 132 P HA -0.019 nan 4.420 nan 0.000 0.251 132 P C 0.490 177.834 177.300 0.072 0.000 1.154 132 P CA 0.307 63.468 63.100 0.100 0.000 0.805 132 P CB 0.136 31.863 31.700 0.046 0.000 0.759 133 L N 3.396 124.666 121.223 0.078 0.000 2.137 133 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 133 L C 2.236 179.123 176.870 0.029 0.000 1.085 133 L CA 2.442 57.322 54.840 0.068 0.000 0.760 133 L CB -1.241 40.824 42.059 0.009 0.000 0.893 133 L HN 0.376 nan 8.230 nan 0.000 0.434 134 S N -1.072 114.523 115.700 -0.175 0.000 2.595 134 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 134 S C 1.890 176.455 174.600 -0.059 0.000 0.974 134 S CA 0.489 58.440 58.200 -0.416 0.000 0.942 134 S CB -0.704 61.993 63.200 -0.839 0.000 0.766 134 S HN 0.418 nan 8.310 nan 0.000 0.536 135 G N 0.800 109.613 108.800 0.021 0.000 2.744 135 G HA2 0.383 4.343 3.960 -0.000 0.000 0.211 135 G HA3 0.383 4.343 3.960 -0.000 0.000 0.211 135 G C 0.493 175.468 174.900 0.126 0.000 1.143 135 G CA 0.061 45.234 45.100 0.121 0.000 0.788 135 G HN 0.667 nan 8.290 nan 0.000 0.534 136 G N 0.008 108.832 108.800 0.039 0.000 2.347 136 G HA2 0.424 4.384 3.960 -0.000 0.000 0.314 136 G HA3 0.424 4.384 3.960 -0.000 0.000 0.314 136 G C 0.685 175.448 174.900 -0.229 0.000 1.126 136 G CA -0.676 44.390 45.100 -0.057 0.000 0.929 136 G HN 0.131 nan 8.290 nan 0.000 0.441 137 I N 1.994 122.248 120.570 -0.527 0.000 2.286 137 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 137 I C 2.348 178.306 176.117 -0.265 0.000 1.115 137 I CA 1.873 62.750 61.300 -0.706 0.000 1.392 137 I CB 0.204 37.685 38.000 -0.865 0.000 1.065 137 I HN 0.603 nan 8.210 nan 0.000 0.418 138 D N 0.225 120.522 120.400 -0.172 0.000 2.219 138 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 138 D C 2.024 178.338 176.300 0.023 0.000 0.970 138 D CA 1.263 55.220 54.000 -0.072 0.000 0.851 138 D CB -0.887 39.868 40.800 -0.075 0.000 0.943 138 D HN 0.310 nan 8.370 nan 0.000 0.488 139 V N 0.606 120.531 119.914 0.019 0.000 2.307 139 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 139 V C 2.853 179.064 176.094 0.195 0.000 1.045 139 V CA 1.291 63.640 62.300 0.082 0.000 1.024 139 V CB -0.418 31.451 31.823 0.077 0.000 0.651 139 V HN 0.131 nan 8.190 nan 0.000 0.449 140 V N 0.416 120.437 119.914 0.178 0.000 2.332 140 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 140 V C 2.636 178.857 176.094 0.212 0.000 1.055 140 V CA 2.179 64.635 62.300 0.261 0.000 1.038 140 V CB -1.049 30.893 31.823 0.198 0.000 0.651 140 V HN 0.564 nan 8.190 nan 0.000 0.450 141 A N -1.113 121.784 122.820 0.129 0.000 2.016 141 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 141 A C 2.048 179.716 177.584 0.139 0.000 1.162 141 A CA 1.602 53.709 52.037 0.116 0.000 0.662 141 A CB -0.757 18.255 19.000 0.020 0.000 0.812 141 A HN 0.766 nan 8.150 nan 0.000 0.450 142 H N -0.219 118.877 119.070 0.043 0.000 2.326 142 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 142 H C 1.933 177.234 175.328 -0.046 0.000 1.081 142 H CA 1.712 57.761 56.048 0.002 0.000 1.334 142 H CB 0.170 29.954 29.762 0.037 0.000 1.385 142 H HN 0.357 nan 8.280 nan 0.000 0.504 143 E N 0.692 121.081 120.200 0.316 0.000 2.077 143 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 143 E C 2.366 179.024 176.600 0.097 0.000 0.989 143 E CA 0.454 57.034 56.400 0.299 0.000 0.800 143 E CB -0.303 29.559 29.700 0.271 0.000 0.746 143 E HN 0.462 nan 8.360 nan 0.000 0.452 144 L N 1.285 122.539 121.223 0.052 0.000 2.156 144 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 144 L C 1.921 178.651 176.870 -0.233 0.000 1.095 144 L CA 1.446 56.233 54.840 -0.089 0.000 0.770 144 L CB -0.849 41.263 42.059 0.089 0.000 0.914 144 L HN 0.127 nan 8.230 nan 0.000 0.439 145 T N -1.408 113.073 114.554 -0.123 0.000 2.833 145 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 145 T C 1.687 176.216 174.700 -0.285 0.000 1.054 145 T CA 0.868 62.870 62.100 -0.164 0.000 1.135 145 T CB -0.274 68.582 68.868 -0.019 0.000 0.869 145 T HN 0.389 nan 8.240 nan 0.000 0.466 146 H N 0.948 119.857 119.070 -0.268 0.000 2.421 146 H HA 0.104 4.660 4.556 0.000 0.000 0.298 146 H C 2.537 177.490 175.328 -0.625 0.000 1.087 146 H CA 1.194 57.054 56.048 -0.312 0.000 1.330 146 H CB -0.492 29.165 29.762 -0.175 0.000 1.388 146 H HN 0.415 nan 8.280 nan 0.000 0.526 147 A N 0.536 122.738 122.820 -1.029 0.000 1.877 147 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 147 A C 2.849 180.207 177.584 -0.376 0.000 1.186 147 A CA 1.540 52.787 52.037 -1.318 0.000 0.620 147 A CB -0.841 16.932 19.000 -2.046 0.000 0.822 147 A HN 0.202 nan 8.150 nan 0.000 0.443 148 V N -0.189 119.522 119.914 -0.337 0.000 2.233 148 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 148 V C 2.743 178.773 176.094 -0.107 0.000 1.050 148 V CA 2.626 64.788 62.300 -0.230 0.000 1.010 148 V CB -1.488 30.069 31.823 -0.443 0.000 0.637 148 V HN 0.598 nan 8.190 nan 0.000 0.444 149 T N -0.488 114.003 114.554 -0.105 0.000 2.699 149 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 149 T C 1.647 176.348 174.700 0.001 0.000 1.036 149 T CA 1.836 63.920 62.100 -0.027 0.000 1.147 149 T CB -0.460 68.425 68.868 0.029 0.000 0.862 149 T HN 0.478 nan 8.240 nan 0.000 0.446 150 D N 0.087 120.484 120.400 -0.005 0.000 2.123 150 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 150 D C 1.618 177.846 176.300 -0.119 0.000 0.992 150 D CA 1.167 55.149 54.000 -0.031 0.000 0.833 150 D CB -0.299 40.504 40.800 0.005 0.000 0.954 150 D HN 0.496 nan 8.370 nan 0.000 0.455 151 Y N 0.072 120.363 120.300 -0.014 0.000 2.544 151 Y HA 0.012 4.562 4.550 -0.000 0.000 0.286 151 Y C 2.165 178.038 175.900 -0.044 0.000 1.141 151 Y CA 0.908 59.007 58.100 -0.002 0.000 1.299 151 Y CB -0.035 38.440 38.460 0.026 0.000 1.030 151 Y HN 0.056 nan 8.280 nan 0.000 0.543 152 T N -4.105 110.473 114.554 0.039 0.000 3.166 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.182 152 T C 2.205 176.880 174.700 -0.042 0.000 0.810 152 T CA 0.371 62.450 62.100 -0.034 0.000 1.441 152 T CB -0.834 67.967 68.868 -0.111 0.000 2.201 152 T HN -0.047 nan 8.240 nan 0.000 0.414 153 A N 1.155 123.948 122.820 -0.044 0.000 1.908 153 A HA 0.349 4.669 4.320 -0.000 0.000 0.218 153 A C 2.210 179.795 177.584 0.002 0.000 1.181 153 A CA 2.066 54.093 52.037 -0.017 0.000 0.627 153 A CB -1.755 17.248 19.000 0.005 0.000 0.818 153 A HN 2.093 nan 8.150 nan 0.000 0.445 154 G N -1.616 107.188 108.800 0.008 0.000 2.160 154 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 154 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 154 G C 0.000 174.928 174.900 0.046 0.000 1.022 154 G CA 0.129 45.236 45.100 0.011 0.000 0.741 154 G HN 0.570 nan 8.290 nan 0.000 0.508 155 L N 0.165 121.433 121.223 0.076 0.000 2.628 155 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 155 L C 1.523 178.472 176.870 0.131 0.000 1.209 155 L CA -0.040 54.864 54.840 0.106 0.000 0.930 155 L CB 0.221 42.361 42.059 0.135 0.000 1.183 155 L HN 0.217 nan 8.230 nan 0.000 0.492 156 I N 3.510 124.146 120.570 0.110 0.000 2.815 156 I HA -0.186 3.984 4.170 -0.000 0.000 0.291 156 I C 0.541 176.767 176.117 0.183 0.000 1.209 156 I CA 0.489 61.863 61.300 0.122 0.000 1.431 156 I CB 0.058 38.106 38.000 0.080 0.000 1.351 156 I HN 0.451 nan 8.210 nan 0.000 0.585 157 Y N 6.694 127.017 120.300 0.038 0.000 3.103 157 Y HA 0.045 4.595 4.550 -0.000 0.000 0.389 157 Y C 0.482 176.407 175.900 0.042 0.000 1.082 157 Y CA -0.069 58.053 58.100 0.037 0.000 1.987 157 Y CB -0.349 38.121 38.460 0.017 0.000 2.096 157 Y HN 0.549 nan 8.280 nan 0.000 0.423 158 Q N -0.394 119.393 119.800 -0.023 0.000 2.527 158 Q HA 0.335 4.675 4.340 -0.000 0.000 0.280 158 Q C -0.645 175.336 176.000 -0.031 0.000 0.977 158 Q CA -1.148 54.622 55.803 -0.054 0.000 0.837 158 Q CB 1.179 29.918 28.738 0.000 0.000 1.454 158 Q HN 0.278 nan 8.270 nan 0.000 0.387 159 N N 0.792 119.471 118.700 -0.036 0.000 1.324 159 N HA -0.281 4.459 4.740 -0.000 0.000 0.111 159 N C 0.604 176.110 175.510 -0.007 0.000 0.839 159 N CA 1.482 54.514 53.050 -0.030 0.000 0.856 159 N CB -0.831 37.634 38.487 -0.037 0.000 0.936 159 N HN 0.899 nan 8.380 nan 0.000 0.657 160 E N 0.383 120.567 120.200 -0.026 0.000 2.085 160 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 160 E C 1.899 178.645 176.600 0.243 0.000 0.994 160 E CA 1.927 58.351 56.400 0.040 0.000 0.801 160 E CB -0.190 29.425 29.700 -0.140 0.000 0.743 160 E HN 0.625 nan 8.360 nan 0.000 0.453 161 S N 0.012 115.801 115.700 0.149 0.000 2.402 161 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 161 S C 2.134 176.822 174.600 0.146 0.000 1.021 161 S CA 0.940 59.236 58.200 0.160 0.000 0.974 161 S CB -0.342 62.925 63.200 0.112 0.000 0.800 161 S HN 0.292 nan 8.310 nan 0.000 0.484 162 G N 0.904 109.749 108.800 0.075 0.000 2.484 162 G HA2 0.255 4.215 3.960 -0.000 0.000 0.218 162 G HA3 0.255 4.215 3.960 -0.000 0.000 0.218 162 G C 1.535 176.425 174.900 -0.016 0.000 1.130 162 G CA 0.504 45.589 45.100 -0.026 0.000 0.784 162 G HN 0.732 nan 8.290 nan 0.000 0.543 163 A N 0.810 123.694 122.820 0.107 0.000 1.929 163 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 163 A C 2.316 180.019 177.584 0.198 0.000 1.176 163 A CA 0.870 53.023 52.037 0.193 0.000 0.628 163 A CB -0.259 18.987 19.000 0.411 0.000 0.816 163 A HN 0.344 nan 8.150 nan 0.000 0.444 164 I N 0.127 120.837 120.570 0.234 0.000 2.226 164 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 164 I C 2.500 178.716 176.117 0.166 0.000 1.100 164 I CA 1.369 62.770 61.300 0.167 0.000 1.374 164 I CB -0.418 37.698 38.000 0.194 0.000 1.057 164 I HN 0.391 nan 8.210 nan 0.000 0.413 165 N N 0.954 119.767 118.700 0.189 0.000 2.069 165 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 165 N C 1.783 177.425 175.510 0.219 0.000 1.031 165 N CA 1.605 54.796 53.050 0.235 0.000 0.852 165 N CB -0.062 38.631 38.487 0.343 0.000 1.018 165 N HN 0.240 nan 8.380 nan 0.000 0.423 166 E N 0.777 121.110 120.200 0.223 0.000 2.051 166 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 166 E C 1.911 178.572 176.600 0.101 0.000 0.991 166 E CA 1.090 57.604 56.400 0.191 0.000 0.799 166 E CB -0.617 29.140 29.700 0.094 0.000 0.748 166 E HN 0.455 nan 8.360 nan 0.000 0.449 167 A N 1.535 124.410 122.820 0.090 0.000 1.908 167 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 167 A C 2.216 179.809 177.584 0.014 0.000 1.181 167 A CA 1.295 53.361 52.037 0.049 0.000 0.627 167 A CB -0.525 18.491 19.000 0.026 0.000 0.818 167 A HN 0.167 nan 8.150 nan 0.000 0.445 168 I N -0.091 120.519 120.570 0.066 0.000 2.226 168 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 168 I C 2.602 178.776 176.117 0.096 0.000 1.100 168 I CA 1.672 63.060 61.300 0.145 0.000 1.374 168 I CB -1.523 36.626 38.000 0.249 0.000 1.057 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 S N 0.689 116.298 115.700 -0.151 0.000 2.370 169 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 169 S C 1.600 176.065 174.600 -0.226 0.000 1.033 169 S CA 1.515 59.430 58.200 -0.475 0.000 1.011 169 S CB -0.182 62.144 63.200 -1.456 0.000 0.852 169 S HN 0.429 nan 8.310 nan 0.000 0.457 170 D N 1.054 121.427 120.400 -0.045 0.000 2.117 170 D HA 0.015 4.654 4.640 -0.000 0.000 0.198 170 D C 1.867 178.183 176.300 0.026 0.000 0.982 170 D CA 0.728 54.814 54.000 0.143 0.000 0.828 170 D CB -0.357 40.544 40.800 0.168 0.000 0.967 170 D HN 0.335 nan 8.370 nan 0.000 0.464 171 I N -0.019 120.506 120.570 -0.076 0.000 2.127 171 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 171 I C 2.003 177.933 176.117 -0.312 0.000 1.075 171 I CA 1.058 62.209 61.300 -0.250 0.000 1.334 171 I CB -0.225 37.479 38.000 -0.493 0.000 1.040 171 I HN -0.092 nan 8.210 nan 0.000 0.405 172 F N 0.494 120.412 119.950 -0.052 0.000 2.407 172 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 172 F C 2.397 178.098 175.800 -0.164 0.000 1.097 172 F CA 1.091 59.041 58.000 -0.083 0.000 1.422 172 F CB -0.936 38.094 39.000 0.050 0.000 1.067 172 F HN 0.007 nan 8.300 nan 0.000 0.539 173 G N -1.108 107.718 108.800 0.043 0.000 2.421 173 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 173 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 173 G C 1.746 176.594 174.900 -0.087 0.000 1.143 173 G CA 1.194 46.292 45.100 -0.002 0.000 0.784 173 G HN 0.249 nan 8.290 nan 0.000 0.541 174 T N 1.434 115.929 114.554 -0.098 0.000 2.737 174 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 174 T C 2.308 176.927 174.700 -0.136 0.000 1.038 174 T CA 0.676 62.684 62.100 -0.154 0.000 1.144 174 T CB -0.161 68.598 68.868 -0.182 0.000 0.866 174 T HN 0.020 nan 8.240 nan 0.000 0.434 175 L N 1.113 122.216 121.223 -0.200 0.000 2.042 175 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 175 L C 2.603 179.300 176.870 -0.288 0.000 1.076 175 L CA 1.284 56.002 54.840 -0.204 0.000 0.749 175 L CB -1.268 40.672 42.059 -0.198 0.000 0.893 175 L HN 0.157 nan 8.230 nan 0.000 0.432 176 V N -0.709 118.910 119.914 -0.491 0.000 2.343 176 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 176 V C 2.511 178.534 176.094 -0.118 0.000 1.051 176 V CA 1.730 63.765 62.300 -0.442 0.000 1.036 176 V CB -0.542 31.030 31.823 -0.418 0.000 0.654 176 V HN 0.515 nan 8.190 nan 0.000 0.451 177 E N -0.407 119.703 120.200 -0.151 0.000 2.110 177 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 177 E C 2.056 178.552 176.600 -0.173 0.000 0.988 177 E CA 1.452 57.741 56.400 -0.185 0.000 0.804 177 E CB -0.145 29.393 29.700 -0.269 0.000 0.745 177 E HN 0.591 nan 8.360 nan 0.000 0.458 178 F N -0.533 119.316 119.950 -0.169 0.000 2.163 178 F HA -0.108 4.419 4.527 0.000 0.000 0.297 178 F C 2.177 177.957 175.800 -0.033 0.000 1.094 178 F CA 1.314 59.238 58.000 -0.128 0.000 1.290 178 F CB -0.550 38.344 39.000 -0.176 0.000 1.017 178 F HN 0.139 nan 8.300 nan 0.000 0.483 179 Y N 0.568 120.916 120.300 0.080 0.000 2.114 179 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 179 Y C 2.280 178.210 175.900 0.051 0.000 1.165 179 Y CA 1.724 59.870 58.100 0.076 0.000 1.148 179 Y CB -0.404 38.117 38.460 0.101 0.000 0.972 179 Y HN -0.022 nan 8.280 nan 0.000 0.504 180 A N -0.305 122.531 122.820 0.027 0.000 2.169 180 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 180 A C 1.091 178.640 177.584 -0.060 0.000 1.153 180 A CA 0.819 52.829 52.037 -0.045 0.000 0.756 180 A CB -0.683 18.364 19.000 0.077 0.000 0.813 180 A HN 0.737 nan 8.150 nan 0.000 0.471 181 N N -1.628 117.035 118.700 -0.062 0.000 2.754 181 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 181 N C -0.013 175.448 175.510 -0.080 0.000 1.093 181 N CA 1.052 54.062 53.050 -0.068 0.000 0.699 181 N CB -1.285 37.174 38.487 -0.046 0.000 1.016 181 N HN 0.541 nan 8.380 nan 0.000 0.552 182 K N 1.280 121.616 120.400 -0.107 0.000 2.535 182 K HA 0.166 4.486 4.320 -0.000 0.000 0.242 182 K C -0.104 176.410 176.600 -0.142 0.000 1.210 182 K CA -0.328 55.904 56.287 -0.091 0.000 1.178 182 K CB -0.330 32.128 32.500 -0.070 0.000 1.778 182 K HN 0.373 nan 8.250 nan 0.000 0.372 183 N N 1.765 120.382 118.700 -0.138 0.000 2.671 183 N HA -0.121 4.619 4.740 -0.000 0.000 0.261 183 N C -2.791 172.555 175.510 -0.273 0.000 1.053 183 N CA 0.208 53.165 53.050 -0.154 0.000 0.732 183 N CB -0.211 38.215 38.487 -0.101 0.000 0.887 183 N HN 0.387 nan 8.380 nan 0.000 0.546 184 P HA 0.268 nan 4.420 nan 0.000 0.275 184 P C -0.440 176.394 177.300 -0.777 0.000 1.228 184 P CA 0.133 62.704 63.100 -0.882 0.000 0.786 184 P CB 0.973 31.689 31.700 -1.640 0.000 0.927 185 D N -0.347 119.596 120.400 -0.763 0.000 2.768 185 D HA 0.299 4.939 4.640 -0.000 0.000 0.327 185 D C -1.174 174.963 176.300 -0.271 0.000 1.302 185 D CA -0.618 53.201 54.000 -0.301 0.000 0.897 185 D CB -0.087 40.657 40.800 -0.093 0.000 1.420 185 D HN 0.239 nan 8.370 nan 0.000 0.494 186 W N 0.049 121.405 121.300 0.093 0.000 2.862 186 W HA 0.355 5.015 4.660 -0.000 0.000 0.426 186 W C -0.212 176.321 176.519 0.024 0.000 0.950 186 W CA -0.401 57.012 57.345 0.114 0.000 2.150 186 W CB 0.625 30.178 29.460 0.155 0.000 1.161 186 W HN 0.059 nan 8.180 nan 0.000 0.696 187 E N 0.826 121.100 120.200 0.124 0.000 2.222 187 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 187 E C -0.171 176.448 176.600 0.031 0.000 0.963 187 E CA -0.777 55.674 56.400 0.085 0.000 0.837 187 E CB 2.218 31.961 29.700 0.072 0.000 1.183 187 E HN -0.187 nan 8.360 nan 0.000 0.403 188 I N 0.451 121.028 120.570 0.013 0.000 2.362 188 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 188 I C 1.144 177.220 176.117 -0.069 0.000 0.994 188 I CA -0.362 60.926 61.300 -0.020 0.000 1.158 188 I CB 0.485 38.487 38.000 0.003 0.000 1.315 188 I HN 0.772 nan 8.210 nan 0.000 0.451 189 G N 5.360 114.143 108.800 -0.028 0.000 2.203 189 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 189 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 189 G C 1.026 175.963 174.900 0.061 0.000 1.012 189 G CA 0.671 45.791 45.100 0.033 0.000 0.749 189 G HN 0.805 nan 8.290 nan 0.000 0.512 190 E N 0.380 120.594 120.200 0.023 0.000 2.209 190 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 190 E C 1.240 177.879 176.600 0.066 0.000 0.993 190 E CA 1.636 58.067 56.400 0.051 0.000 0.819 190 E CB -0.300 29.416 29.700 0.027 0.000 0.745 190 E HN 0.445 nan 8.360 nan 0.000 0.477 191 D N 0.705 121.136 120.400 0.052 0.000 2.289 191 D HA -0.043 4.597 4.640 -0.000 0.000 0.207 191 D C 1.860 178.214 176.300 0.090 0.000 0.966 191 D CA 1.412 55.441 54.000 0.049 0.000 0.868 191 D CB 0.604 41.415 40.800 0.018 0.000 0.943 191 D HN 0.348 nan 8.370 nan 0.000 0.514 192 V N -2.873 117.134 119.914 0.154 0.000 3.548 192 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 192 V C 0.234 176.494 176.094 0.276 0.000 1.446 192 V CA -0.588 61.852 62.300 0.233 0.000 1.023 192 V CB -0.607 31.391 31.823 0.293 0.000 0.820 192 V HN -0.109 nan 8.190 nan 0.000 0.438 193 Y N 3.684 123.974 120.300 -0.016 0.000 2.304 193 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 193 Y C 1.229 176.986 175.900 -0.239 0.000 1.123 193 Y CA 0.278 58.182 58.100 -0.327 0.000 1.218 193 Y CB 0.790 39.050 38.460 -0.334 0.000 1.207 193 Y HN 0.597 nan 8.280 nan 0.000 0.495 194 T N 5.077 119.186 114.554 -0.743 0.000 2.835 194 T HA -0.130 4.219 4.350 -0.000 0.000 0.469 194 T C -1.904 172.637 174.700 -0.264 0.000 0.780 194 T CA 0.081 61.836 62.100 -0.576 0.000 2.422 194 T CB -1.150 67.270 68.868 -0.747 0.000 1.640 194 T HN 0.665 nan 8.240 nan 0.000 0.525 195 P HA -0.055 nan 4.420 nan 0.000 0.220 195 P C 1.748 179.005 177.300 -0.072 0.000 1.144 195 P CA 1.550 64.602 63.100 -0.080 0.000 0.800 195 P CB -0.480 31.197 31.700 -0.039 0.000 0.772 196 G N -0.904 107.837 108.800 -0.097 0.000 2.494 196 G HA2 0.040 4.000 3.960 -0.000 0.000 0.216 196 G HA3 0.040 4.000 3.960 -0.000 0.000 0.216 196 G C 0.556 175.415 174.900 -0.069 0.000 1.140 196 G CA 0.153 45.209 45.100 -0.072 0.000 0.801 196 G HN 0.125 nan 8.290 nan 0.000 0.536 197 I N 0.984 121.496 120.570 -0.097 0.000 2.392 197 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 197 I C 0.019 176.112 176.117 -0.040 0.000 0.985 197 I CA -1.534 59.725 61.300 -0.068 0.000 1.221 197 I CB 1.070 39.019 38.000 -0.085 0.000 1.366 197 I HN -0.231 nan 8.210 nan 0.000 0.467 198 S N 2.592 118.285 115.700 -0.012 0.000 2.608 198 S HA 0.636 5.106 4.470 -0.000 0.000 0.291 198 S C 0.939 175.556 174.600 0.027 0.000 1.146 198 S CA 0.260 58.463 58.200 0.005 0.000 1.043 198 S CB 1.479 64.681 63.200 0.003 0.000 1.037 198 S HN 1.130 nan 8.310 nan 0.000 0.520 199 G N 2.289 111.112 108.800 0.038 0.000 2.189 199 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 199 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 199 G C -0.156 174.808 174.900 0.107 0.000 0.975 199 G CA 0.686 45.822 45.100 0.059 0.000 0.644 199 G HN 0.804 nan 8.290 nan 0.000 0.537 200 D N -0.001 120.475 120.400 0.127 0.000 2.478 200 D HA 0.782 5.422 4.640 -0.000 0.000 0.263 200 D C 0.406 176.811 176.300 0.175 0.000 1.153 200 D CA 0.045 54.173 54.000 0.214 0.000 1.038 200 D CB 1.342 42.276 40.800 0.223 0.000 1.120 200 D HN 1.021 nan 8.370 nan 0.000 0.564 201 S N -1.432 114.297 115.700 0.048 0.000 2.636 201 S HA 0.286 4.756 4.470 -0.000 0.000 0.268 201 S C 0.145 174.268 174.600 -0.795 0.000 1.159 201 S CA -0.813 57.274 58.200 -0.189 0.000 0.815 201 S CB 0.860 64.024 63.200 -0.060 0.000 1.130 201 S HN 0.326 nan 8.310 nan 0.000 0.471 202 L N 0.743 121.458 121.223 -0.847 0.000 2.131 202 L HA 0.459 4.799 4.340 -0.000 0.000 0.206 202 L C 0.731 177.201 176.870 -0.666 0.000 1.087 202 L CA 1.532 55.775 54.840 -0.994 0.000 0.767 202 L CB -0.545 41.145 42.059 -0.615 0.000 0.917 202 L HN 0.758 nan 8.230 nan 0.000 0.441 203 R N -1.817 118.459 120.500 -0.374 0.000 2.643 203 R HA 0.405 4.745 4.340 -0.000 0.000 0.269 203 R C -1.168 175.202 176.300 0.116 0.000 1.037 203 R CA -0.438 55.627 56.100 -0.060 0.000 0.894 203 R CB 1.760 32.074 30.300 0.024 0.000 1.238 203 R HN -0.078 nan 8.270 nan 0.000 0.459 204 S N 1.602 117.470 115.700 0.279 0.000 2.475 204 S HA 0.358 4.828 4.470 -0.000 0.000 0.298 204 S C 0.740 175.386 174.600 0.076 0.000 1.119 204 S CA -0.593 57.718 58.200 0.185 0.000 1.085 204 S CB 1.073 64.345 63.200 0.121 0.000 1.028 204 S HN 0.645 nan 8.310 nan 0.000 0.489 205 M N 2.870 122.506 119.600 0.059 0.000 2.447 205 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 205 M C 2.251 178.410 176.300 -0.236 0.000 1.120 205 M CA 0.725 56.040 55.300 0.026 0.000 1.166 205 M CB -0.368 32.368 32.600 0.226 0.000 1.349 205 M HN 0.778 nan 8.290 nan 0.000 0.463 206 S N -0.475 114.933 115.700 -0.487 0.000 2.402 206 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 206 S C 0.644 174.858 174.600 -0.643 0.000 1.021 206 S CA 1.162 58.645 58.200 -1.195 0.000 0.974 206 S CB -0.107 62.434 63.200 -1.098 0.000 0.800 206 S HN 0.418 nan 8.310 nan 0.000 0.484 207 D N 0.837 121.041 120.400 -0.326 0.000 2.668 207 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 207 D C -2.534 173.698 176.300 -0.114 0.000 1.268 207 D CA -1.942 51.935 54.000 -0.205 0.000 0.842 207 D CB 1.258 41.943 40.800 -0.193 0.000 1.399 207 D HN -0.075 nan 8.370 nan 0.000 0.530 208 P HA -0.093 nan 4.420 nan 0.000 0.219 208 P C 1.230 178.547 177.300 0.028 0.000 1.146 208 P CA 0.939 64.058 63.100 0.031 0.000 0.808 208 P CB 0.237 31.972 31.700 0.059 0.000 0.779 209 A N -0.116 122.706 122.820 0.003 0.000 2.125 209 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 209 A C 2.250 179.788 177.584 -0.077 0.000 1.156 209 A CA 1.337 53.377 52.037 0.004 0.000 0.671 209 A CB -1.141 17.879 19.000 0.033 0.000 0.794 209 A HN 0.139 nan 8.150 nan 0.000 0.459 210 K N -1.335 118.938 120.400 -0.211 0.000 2.160 210 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 210 K C 0.645 176.937 176.600 -0.514 0.000 1.047 210 K CA 1.824 57.845 56.287 -0.444 0.000 0.930 210 K CB -0.227 31.843 32.500 -0.717 0.000 0.720 210 K HN 0.694 nan 8.250 nan 0.000 0.450 211 Y N -1.639 118.664 120.300 0.004 0.000 2.557 211 Y HA 0.255 4.805 4.550 0.000 0.000 0.247 211 Y C 1.043 176.948 175.900 0.009 0.000 1.164 211 Y CA -0.150 57.953 58.100 0.004 0.000 1.218 211 Y CB 1.636 40.091 38.460 -0.009 0.000 1.210 211 Y HN 0.226 nan 8.280 nan 0.000 0.529 212 G N 0.148 109.004 108.800 0.094 0.000 2.157 212 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 212 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 212 G C -0.487 174.461 174.900 0.081 0.000 0.982 212 G CA -0.182 44.963 45.100 0.075 0.000 0.650 212 G HN 0.240 nan 8.290 nan 0.000 0.527 213 D N 1.739 122.200 120.400 0.102 0.000 2.255 213 D HA 0.466 5.106 4.640 -0.000 0.000 0.249 213 D C -1.963 174.410 176.300 0.121 0.000 1.078 213 D CA -1.206 52.858 54.000 0.107 0.000 0.896 213 D CB 1.462 42.335 40.800 0.122 0.000 1.194 213 D HN 0.145 nan 8.370 nan 0.000 0.429 214 P HA 0.066 nan 4.420 nan 0.000 0.268 214 P C -0.092 177.328 177.300 0.200 0.000 1.205 214 P CA -0.119 63.084 63.100 0.173 0.000 0.771 214 P CB 0.715 32.519 31.700 0.173 0.000 0.858 215 D N -0.779 119.787 120.400 0.277 0.000 2.540 215 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 215 D C -0.023 176.595 176.300 0.531 0.000 1.250 215 D CA 0.112 54.319 54.000 0.344 0.000 0.817 215 D CB -0.247 40.761 40.800 0.346 0.000 1.060 215 D HN 0.396 nan 8.370 nan 0.000 0.508 216 H N -0.592 118.647 119.070 0.281 0.000 3.038 216 H HA 0.070 4.626 4.556 -0.000 0.000 0.362 216 H C -0.768 174.667 175.328 0.178 0.000 1.167 216 H CA -0.556 55.593 56.048 0.169 0.000 1.197 216 H CB 1.393 31.062 29.762 -0.155 0.000 1.840 216 H HN -0.183 nan 8.280 nan 0.000 0.540 217 Y N 3.069 123.248 120.300 -0.202 0.000 2.315 217 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 217 Y C 2.465 178.426 175.900 0.102 0.000 1.154 217 Y CA 2.355 60.461 58.100 0.010 0.000 1.229 217 Y CB 0.120 38.560 38.460 -0.034 0.000 0.980 217 Y HN 0.575 nan 8.280 nan 0.000 0.540 218 S N -1.037 114.837 115.700 0.291 0.000 2.481 218 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 218 S C 1.505 176.129 174.600 0.039 0.000 0.996 218 S CA 0.865 59.154 58.200 0.148 0.000 0.942 218 S CB -0.291 63.023 63.200 0.190 0.000 0.768 218 S HN 0.489 nan 8.310 nan 0.000 0.520 219 K N 0.809 121.254 120.400 0.074 0.000 2.358 219 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 219 K C 0.667 177.295 176.600 0.047 0.000 1.025 219 K CA -0.387 55.941 56.287 0.069 0.000 1.104 219 K CB 0.295 32.873 32.500 0.129 0.000 0.855 219 K HN 0.364 nan 8.250 nan 0.000 0.531 220 R N 1.330 121.802 120.500 -0.047 0.000 2.640 220 R HA -0.076 4.264 4.340 -0.000 0.000 0.270 220 R C -0.847 175.446 176.300 -0.012 0.000 1.024 220 R CA -0.016 56.040 56.100 -0.074 0.000 1.085 220 R CB 0.219 30.279 30.300 -0.401 0.000 0.963 220 R HN -0.043 nan 8.270 nan 0.000 0.426 221 Y N 3.985 124.246 120.300 -0.065 0.000 2.436 221 Y HA 0.053 4.603 4.550 -0.000 0.000 0.336 221 Y C 0.624 176.480 175.900 -0.074 0.000 1.049 221 Y CA 0.484 58.557 58.100 -0.045 0.000 1.294 221 Y CB 1.134 39.590 38.460 -0.005 0.000 1.179 221 Y HN 0.747 nan 8.280 nan 0.000 0.520 222 T N 1.354 115.509 114.554 -0.665 0.000 3.023 222 T HA 0.324 4.674 4.350 -0.000 0.000 0.253 222 T C 1.097 175.407 174.700 -0.651 0.000 1.038 222 T CA 0.168 61.951 62.100 -0.529 0.000 0.962 222 T CB -0.156 68.531 68.868 -0.301 0.000 1.018 222 T HN 0.718 nan 8.240 nan 0.000 0.521 223 G N 0.953 109.014 108.800 -1.233 0.000 2.447 223 G HA2 0.319 4.279 3.960 -0.000 0.000 0.269 223 G HA3 0.319 4.279 3.960 -0.000 0.000 0.269 223 G C 0.690 175.381 174.900 -0.349 0.000 1.455 223 G CA 0.405 45.061 45.100 -0.741 0.000 1.061 223 G HN 0.229 nan 8.290 nan 0.000 0.545 224 T N -0.250 114.293 114.554 -0.019 0.000 2.999 224 T HA 0.127 4.477 4.350 -0.000 0.000 0.247 224 T C 1.154 175.960 174.700 0.176 0.000 1.012 224 T CA 0.390 62.536 62.100 0.075 0.000 1.048 224 T CB -0.029 68.860 68.868 0.035 0.000 1.020 224 T HN 0.661 nan 8.240 nan 0.000 0.478 225 Q N 1.457 121.430 119.800 0.288 0.000 2.443 225 Q HA 0.311 4.651 4.340 -0.000 0.000 0.232 225 Q C -0.176 175.937 176.000 0.190 0.000 1.026 225 Q CA -0.117 55.797 55.803 0.186 0.000 0.924 225 Q CB 0.024 28.827 28.738 0.109 0.000 1.256 225 Q HN 0.081 nan 8.270 nan 0.000 0.519 226 D N 0.236 120.705 120.400 0.116 0.000 2.708 226 D HA -0.258 4.382 4.640 -0.000 0.000 0.236 226 D C -1.057 175.301 176.300 0.096 0.000 1.146 226 D CA 1.291 55.364 54.000 0.120 0.000 0.662 226 D CB -1.817 39.051 40.800 0.113 0.000 1.059 226 D HN 0.938 nan 8.370 nan 0.000 0.428 227 N N -1.187 117.561 118.700 0.080 0.000 2.725 227 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 227 N C 0.798 176.322 175.510 0.024 0.000 1.103 227 N CA 1.581 54.649 53.050 0.030 0.000 0.707 227 N CB -1.204 37.262 38.487 -0.035 0.000 1.043 227 N HN 1.010 nan 8.380 nan 0.000 0.553 228 G N -1.609 107.251 108.800 0.101 0.000 2.203 228 G HA2 0.188 4.148 3.960 -0.000 0.000 0.231 228 G HA3 0.188 4.148 3.960 -0.000 0.000 0.231 228 G C 0.720 175.747 174.900 0.212 0.000 1.058 228 G CA 0.388 45.556 45.100 0.113 0.000 0.781 228 G HN 1.501 nan 8.290 nan 0.000 0.496 229 G N -2.141 106.831 108.800 0.286 0.000 2.298 229 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.287 229 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.287 229 G C 1.248 176.217 174.900 0.116 0.000 1.075 229 G CA 0.619 45.860 45.100 0.236 0.000 0.960 229 G HN 1.468 nan 8.290 nan 0.000 0.502 230 V N -0.675 119.235 119.914 -0.006 0.000 2.490 230 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 230 V C 2.324 178.323 176.094 -0.158 0.000 1.061 230 V CA 2.825 65.028 62.300 -0.161 0.000 1.064 230 V CB -0.418 31.115 31.823 -0.482 0.000 0.670 230 V HN 0.739 nan 8.190 nan 0.000 0.461 231 H N -1.749 117.354 119.070 0.055 0.000 2.563 231 H HA 0.246 4.802 4.556 0.000 0.000 0.264 231 H C 1.856 177.229 175.328 0.076 0.000 0.957 231 H CA 0.648 56.750 56.048 0.089 0.000 1.173 231 H CB 0.180 29.991 29.762 0.082 0.000 1.420 231 H HN 0.371 nan 8.280 nan 0.000 0.551 232 I N -0.070 120.586 120.570 0.144 0.000 2.522 232 I HA -0.112 4.058 4.170 -0.000 0.000 0.240 232 I C 1.474 177.685 176.117 0.157 0.000 1.078 232 I CA 0.386 61.751 61.300 0.107 0.000 1.422 232 I CB -0.003 38.002 38.000 0.008 0.000 1.188 232 I HN 0.109 nan 8.210 nan 0.000 0.442 233 N N 1.117 119.937 118.700 0.200 0.000 2.520 233 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 233 N C 1.905 177.621 175.510 0.344 0.000 1.068 233 N CA 1.388 54.615 53.050 0.294 0.000 0.911 233 N CB -0.343 38.328 38.487 0.307 0.000 0.961 233 N HN 0.380 nan 8.380 nan 0.000 0.446 234 S N -0.650 115.187 115.700 0.228 0.000 2.440 234 S HA -0.077 4.393 4.470 -0.000 0.000 0.238 234 S C 2.094 176.762 174.600 0.113 0.000 1.010 234 S CA 1.078 59.371 58.200 0.154 0.000 0.972 234 S CB -0.855 62.422 63.200 0.128 0.000 0.774 234 S HN 0.333 nan 8.310 nan 0.000 0.501 235 G N 1.811 110.693 108.800 0.136 0.000 2.448 235 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 235 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 235 G C 1.299 176.249 174.900 0.082 0.000 1.127 235 G CA 0.842 46.005 45.100 0.105 0.000 0.766 235 G HN 0.607 nan 8.290 nan 0.000 0.552 236 I N 0.833 121.480 120.570 0.128 0.000 2.179 236 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 236 I C 2.445 178.531 176.117 -0.052 0.000 1.088 236 I CA 0.582 61.952 61.300 0.117 0.000 1.357 236 I CB -0.159 38.033 38.000 0.321 0.000 1.051 236 I HN 0.059 nan 8.210 nan 0.000 0.409 237 I N 0.815 121.297 120.570 -0.146 0.000 2.202 237 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 237 I C 2.200 178.226 176.117 -0.152 0.000 1.091 237 I CA 1.505 62.687 61.300 -0.197 0.000 1.368 237 I CB -1.721 36.153 38.000 -0.210 0.000 1.058 237 I HN 0.292 nan 8.210 nan 0.000 0.410 238 N N 1.340 119.991 118.700 -0.081 0.000 2.120 238 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 238 N C 1.828 177.299 175.510 -0.065 0.000 1.024 238 N CA 1.208 54.226 53.050 -0.053 0.000 0.852 238 N CB -0.310 38.189 38.487 0.019 0.000 1.003 238 N HN 0.261 nan 8.380 nan 0.000 0.424 239 K N 1.274 121.626 120.400 -0.080 0.000 2.009 239 K HA 0.031 4.351 4.320 -0.000 0.000 0.210 239 K C 1.830 178.338 176.600 -0.154 0.000 1.049 239 K CA 1.473 57.691 56.287 -0.115 0.000 0.929 239 K CB -0.749 31.668 32.500 -0.138 0.000 0.714 239 K HN 0.103 nan 8.250 nan 0.000 0.440 240 A N 0.576 123.256 122.820 -0.234 0.000 1.892 240 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 240 A C 2.404 179.799 177.584 -0.315 0.000 1.188 240 A CA 2.492 54.302 52.037 -0.378 0.000 0.631 240 A CB -1.267 17.277 19.000 -0.760 0.000 0.822 240 A HN 0.467 nan 8.150 nan 0.000 0.447 241 A N -1.543 121.109 122.820 -0.279 0.000 1.877 241 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 241 A C 2.149 179.577 177.584 -0.261 0.000 1.186 241 A CA 1.716 53.573 52.037 -0.300 0.000 0.620 241 A CB -0.941 17.803 19.000 -0.428 0.000 0.822 241 A HN 0.804 nan 8.150 nan 0.000 0.443 242 Y N 0.043 120.117 120.300 -0.377 0.000 2.081 242 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 242 Y C 1.996 177.580 175.900 -0.526 0.000 1.163 242 Y CA 1.990 59.697 58.100 -0.656 0.000 1.135 242 Y CB -0.300 37.808 38.460 -0.588 0.000 0.970 242 Y HN 0.206 nan 8.280 nan 0.000 0.498 243 L N 0.458 121.412 121.223 -0.448 0.000 2.017 243 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 243 L C 2.440 179.107 176.870 -0.338 0.000 1.073 243 L CA 1.669 56.276 54.840 -0.389 0.000 0.745 243 L CB -1.255 40.687 42.059 -0.196 0.000 0.894 243 L HN 0.393 nan 8.230 nan 0.000 0.432 244 I N -1.605 118.818 120.570 -0.245 0.000 2.208 244 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 244 I C 2.704 178.711 176.117 -0.184 0.000 1.097 244 I CA 1.627 62.840 61.300 -0.145 0.000 1.363 244 I CB -0.401 37.584 38.000 -0.025 0.000 1.051 244 I HN 0.264 nan 8.210 nan 0.000 0.413 245 S N -0.142 115.396 115.700 -0.270 0.000 2.345 245 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 245 S C 1.989 176.389 174.600 -0.333 0.000 1.031 245 S CA 1.120 59.173 58.200 -0.246 0.000 0.984 245 S CB 0.036 63.134 63.200 -0.171 0.000 0.874 245 S HN 0.352 nan 8.310 nan 0.000 0.451 246 Q N 0.220 119.656 119.800 -0.605 0.000 2.373 246 Q HA 0.335 4.675 4.340 -0.000 0.000 0.210 246 Q C 1.280 177.030 176.000 -0.417 0.000 0.913 246 Q CA 0.722 56.173 55.803 -0.586 0.000 0.911 246 Q CB -0.138 27.958 28.738 -1.070 0.000 1.040 246 Q HN 0.643 nan 8.270 nan 0.000 0.521 247 G N -0.344 108.216 108.800 -0.400 0.000 2.756 247 G HA2 0.217 4.177 3.960 -0.000 0.000 0.678 247 G HA3 0.217 4.177 3.960 -0.000 0.000 0.678 247 G C 0.001 174.775 174.900 -0.210 0.000 1.349 247 G CA -0.102 44.853 45.100 -0.242 0.000 0.847 247 G HN 0.753 nan 8.290 nan 0.000 0.548 248 G N -2.366 106.371 108.800 -0.105 0.000 2.369 248 G HA2 0.604 4.564 3.960 -0.000 0.000 0.307 248 G HA3 0.604 4.564 3.960 -0.000 0.000 0.307 248 G C -0.688 174.213 174.900 0.003 0.000 1.327 248 G CA 0.516 45.590 45.100 -0.043 0.000 0.963 248 G HN 1.756 nan 8.290 nan 0.000 0.590 249 T N 0.542 115.116 114.554 0.034 0.000 2.772 249 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 249 T C -0.865 173.909 174.700 0.124 0.000 0.994 249 T CA -0.140 61.996 62.100 0.061 0.000 0.951 249 T CB 1.093 69.979 68.868 0.030 0.000 0.933 249 T HN 0.806 nan 8.240 nan 0.000 0.447 250 H N 1.852 120.944 119.070 0.036 0.000 2.744 250 H HA 0.338 4.894 4.556 -0.000 0.000 0.339 250 H C -0.719 174.706 175.328 0.162 0.000 1.004 250 H CA -0.978 55.100 56.048 0.050 0.000 1.257 250 H CB 0.251 30.072 29.762 0.098 0.000 1.552 250 H HN 0.711 nan 8.280 nan 0.000 0.522 251 Y N 3.244 123.382 120.300 -0.269 0.000 3.225 251 Y HA -0.277 4.272 4.550 -0.000 0.000 0.211 251 Y C 1.659 177.515 175.900 -0.073 0.000 1.223 251 Y CA 1.519 59.492 58.100 -0.212 0.000 1.284 251 Y CB -1.452 36.839 38.460 -0.283 0.000 1.367 251 Y HN 1.120 nan 8.280 nan 0.000 0.566 252 G N -2.104 106.727 108.800 0.052 0.000 2.179 252 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 252 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 252 G C -0.100 174.838 174.900 0.064 0.000 0.977 252 G CA -0.004 45.127 45.100 0.051 0.000 0.641 252 G HN 0.644 nan 8.290 nan 0.000 0.533 253 V N 1.700 121.672 119.914 0.095 0.000 2.350 253 V HA 0.621 4.741 4.120 -0.000 0.000 0.276 253 V C 0.462 176.605 176.094 0.081 0.000 1.028 253 V CA -0.236 62.120 62.300 0.093 0.000 0.860 253 V CB 1.638 33.534 31.823 0.122 0.000 0.990 253 V HN 0.289 nan 8.190 nan 0.000 0.453 254 S N 4.113 119.844 115.700 0.051 0.000 2.475 254 S HA 0.590 5.060 4.470 -0.000 0.000 0.281 254 S C -0.224 174.386 174.600 0.017 0.000 1.198 254 S CA -0.470 57.748 58.200 0.030 0.000 1.063 254 S CB 1.389 64.599 63.200 0.016 0.000 0.972 254 S HN 0.495 nan 8.310 nan 0.000 0.486 255 V N 4.174 124.087 119.914 -0.002 0.000 2.448 255 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 255 V C -0.136 175.926 176.094 -0.053 0.000 1.025 255 V CA -0.858 61.426 62.300 -0.026 0.000 0.859 255 V CB 1.632 33.427 31.823 -0.046 0.000 0.988 255 V HN 0.632 nan 8.190 nan 0.000 0.431 256 V N 3.882 123.767 119.914 -0.048 0.000 2.461 256 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 256 V C 1.135 177.176 176.094 -0.088 0.000 1.047 256 V CA -0.065 62.198 62.300 -0.063 0.000 0.955 256 V CB 1.312 33.106 31.823 -0.047 0.000 0.988 256 V HN 1.004 nan 8.190 nan 0.000 0.471 257 G N 3.881 112.612 108.800 -0.116 0.000 2.406 257 G HA2 0.411 4.371 3.960 -0.000 0.000 0.251 257 G HA3 0.411 4.371 3.960 -0.000 0.000 0.251 257 G C 0.585 175.414 174.900 -0.118 0.000 1.271 257 G CA -0.322 44.689 45.100 -0.149 0.000 0.859 257 G HN 1.001 nan 8.290 nan 0.000 0.540 258 I N 0.053 120.553 120.570 -0.116 0.000 4.082 258 I HA 0.552 4.722 4.170 -0.000 0.000 0.337 258 I C 0.815 176.874 176.117 -0.096 0.000 1.352 258 I CA 0.081 61.315 61.300 -0.111 0.000 1.097 258 I CB -0.083 37.841 38.000 -0.128 0.000 1.048 258 I HN 0.895 nan 8.210 nan 0.000 0.393 259 G N 2.915 111.660 108.800 -0.092 0.000 2.662 259 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 259 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 259 G C 0.440 175.319 174.900 -0.035 0.000 1.271 259 G CA -0.152 44.907 45.100 -0.068 0.000 0.816 259 G HN 0.590 nan 8.290 nan 0.000 0.608 260 R N 0.175 120.652 120.500 -0.037 0.000 2.148 260 R HA 0.042 4.382 4.340 -0.000 0.000 0.223 260 R C 1.528 177.838 176.300 0.016 0.000 1.088 260 R CA 1.764 57.850 56.100 -0.023 0.000 0.985 260 R CB -0.228 30.002 30.300 -0.117 0.000 0.880 260 R HN 0.463 nan 8.270 nan 0.000 0.451 261 D N 1.304 121.718 120.400 0.023 0.000 2.087 261 D HA -0.113 4.527 4.640 -0.000 0.000 0.192 261 D C 1.681 178.057 176.300 0.127 0.000 0.993 261 D CA 1.757 55.798 54.000 0.068 0.000 0.828 261 D CB 0.099 40.924 40.800 0.042 0.000 0.968 261 D HN 0.255 nan 8.370 nan 0.000 0.448 262 K N -0.269 120.195 120.400 0.108 0.000 2.097 262 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 262 K C 2.047 178.781 176.600 0.222 0.000 1.049 262 K CA 0.502 56.888 56.287 0.166 0.000 0.933 262 K CB -0.198 32.300 32.500 -0.003 0.000 0.717 262 K HN 0.099 nan 8.250 nan 0.000 0.442 263 L N 0.899 122.219 121.223 0.161 0.000 2.012 263 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 263 L C 2.154 179.193 176.870 0.281 0.000 1.073 263 L CA 2.227 57.193 54.840 0.210 0.000 0.748 263 L CB -1.011 41.097 42.059 0.082 0.000 0.891 263 L HN 0.184 nan 8.230 nan 0.000 0.431 264 G N -0.999 107.941 108.800 0.232 0.000 2.440 264 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 264 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 264 G C 1.713 176.979 174.900 0.610 0.000 1.154 264 G CA 1.034 46.367 45.100 0.387 0.000 0.767 264 G HN 0.380 nan 8.290 nan 0.000 0.552 265 K N -0.091 120.594 120.400 0.474 0.000 2.025 265 K HA 0.135 4.455 4.320 -0.000 0.000 0.207 265 K C 2.448 179.291 176.600 0.406 0.000 1.049 265 K CA 0.708 57.261 56.287 0.443 0.000 0.933 265 K CB -0.252 32.453 32.500 0.341 0.000 0.714 265 K HN 0.365 nan 8.250 nan 0.000 0.438 266 I N -0.398 120.403 120.570 0.384 0.000 2.179 266 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 266 I C 1.742 178.008 176.117 0.249 0.000 1.088 266 I CA 1.252 62.725 61.300 0.289 0.000 1.357 266 I CB -0.232 37.936 38.000 0.281 0.000 1.051 266 I HN 0.080 nan 8.210 nan 0.000 0.409 267 F N -0.309 119.802 119.950 0.269 0.000 2.171 267 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 267 F C 2.508 178.536 175.800 0.379 0.000 1.090 267 F CA 1.800 59.972 58.000 0.287 0.000 1.293 267 F CB -0.557 38.545 39.000 0.170 0.000 1.013 267 F HN 0.040 nan 8.300 nan 0.000 0.486 268 Y N 0.667 121.243 120.300 0.461 0.000 2.200 268 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 268 Y C 2.692 178.633 175.900 0.069 0.000 1.137 268 Y CA 1.702 59.899 58.100 0.162 0.000 1.163 268 Y CB -0.341 38.009 38.460 -0.183 0.000 0.988 268 Y HN -0.105 nan 8.280 nan 0.000 0.518 269 R N 0.281 120.879 120.500 0.162 0.000 2.081 269 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 269 R C 2.353 178.641 176.300 -0.019 0.000 1.131 269 R CA 1.343 57.462 56.100 0.031 0.000 0.960 269 R CB -0.573 29.804 30.300 0.129 0.000 0.856 269 R HN 0.421 nan 8.270 nan 0.000 0.436 270 A N 1.196 124.050 122.820 0.057 0.000 1.877 270 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 270 A C 2.067 179.649 177.584 -0.003 0.000 1.186 270 A CA 1.437 53.519 52.037 0.074 0.000 0.620 270 A CB -0.717 18.230 19.000 -0.090 0.000 0.822 270 A HN 0.415 nan 8.150 nan 0.000 0.443 271 L N 0.409 121.612 121.223 -0.034 0.000 2.012 271 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 271 L C 2.623 179.374 176.870 -0.199 0.000 1.073 271 L CA 3.108 57.903 54.840 -0.076 0.000 0.748 271 L CB -0.767 41.270 42.059 -0.036 0.000 0.891 271 L HN 0.562 nan 8.230 nan 0.000 0.431 272 T N -5.099 109.243 114.554 -0.354 0.000 3.035 272 T HA 0.013 4.363 4.350 -0.000 0.000 0.259 272 T C 1.680 176.194 174.700 -0.311 0.000 1.078 272 T CA 0.481 62.351 62.100 -0.383 0.000 1.132 272 T CB 0.004 68.507 68.868 -0.609 0.000 0.900 272 T HN 0.332 nan 8.240 nan 0.000 0.480 273 Q N -0.519 119.056 119.800 -0.374 0.000 2.471 273 Q HA 0.289 4.629 4.340 -0.000 0.000 0.241 273 Q C 1.129 176.762 176.000 -0.612 0.000 0.886 273 Q CA 0.805 56.268 55.803 -0.566 0.000 0.953 273 Q CB 0.114 28.280 28.738 -0.954 0.000 1.108 273 Q HN 0.670 nan 8.270 nan 0.000 0.575 274 Y N -0.157 120.093 120.300 -0.083 0.000 2.498 274 Y HA 0.293 4.843 4.550 -0.000 0.000 0.259 274 Y C 0.832 176.696 175.900 -0.061 0.000 1.086 274 Y CA -0.311 57.746 58.100 -0.072 0.000 1.287 274 Y CB 0.635 39.045 38.460 -0.083 0.000 1.146 274 Y HN -0.122 nan 8.280 nan 0.000 0.523 275 L N 1.327 122.591 121.223 0.068 0.000 2.371 275 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 275 L C 0.687 177.570 176.870 0.021 0.000 1.124 275 L CA -0.292 54.575 54.840 0.044 0.000 0.816 275 L CB 0.910 42.994 42.059 0.042 0.000 1.129 275 L HN 0.127 nan 8.230 nan 0.000 0.448 276 T N -1.412 113.160 114.554 0.030 0.000 2.910 276 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 276 T C -2.243 172.477 174.700 0.033 0.000 1.050 276 T CA -1.951 60.162 62.100 0.022 0.000 1.011 276 T CB 1.935 70.814 68.868 0.020 0.000 1.195 276 T HN 0.238 nan 8.240 nan 0.000 0.540 277 P HA 0.091 nan 4.420 nan 0.000 0.222 277 P C 0.951 178.281 177.300 0.051 0.000 1.147 277 P CA 0.847 63.971 63.100 0.039 0.000 0.790 277 P CB 0.050 31.766 31.700 0.028 0.000 0.780 278 T N -1.912 112.669 114.554 0.044 0.000 3.044 278 T HA 0.158 4.508 4.350 -0.000 0.000 0.260 278 T C 0.596 175.328 174.700 0.052 0.000 1.019 278 T CA -0.049 62.078 62.100 0.044 0.000 0.921 278 T CB -0.216 68.670 68.868 0.029 0.000 1.053 278 T HN -0.022 nan 8.240 nan 0.000 0.533 279 S N 3.605 119.342 115.700 0.062 0.000 2.558 279 S HA 0.101 4.571 4.470 -0.000 0.000 0.291 279 S C 0.546 175.212 174.600 0.111 0.000 1.306 279 S CA -0.242 58.001 58.200 0.072 0.000 1.056 279 S CB 0.166 63.409 63.200 0.073 0.000 0.836 279 S HN 0.723 nan 8.310 nan 0.000 0.504 280 N N 0.601 119.369 118.700 0.113 0.000 2.592 280 N HA 0.346 5.086 4.740 -0.000 0.000 0.292 280 N C -0.038 175.636 175.510 0.272 0.000 1.260 280 N CA -0.862 52.291 53.050 0.172 0.000 0.910 280 N CB 0.259 38.797 38.487 0.084 0.000 1.257 280 N HN 0.276 nan 8.380 nan 0.000 0.569 281 F N 0.463 120.436 119.950 0.039 0.000 2.161 281 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 281 F C 2.971 178.723 175.800 -0.079 0.000 1.089 281 F CA 1.011 59.029 58.000 0.030 0.000 1.282 281 F CB -1.118 37.910 39.000 0.047 0.000 1.010 281 F HN 0.649 nan 8.300 nan 0.000 0.485 282 S N -0.622 115.120 115.700 0.070 0.000 2.436 282 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 282 S C 1.762 176.302 174.600 -0.100 0.000 1.014 282 S CA 0.821 58.981 58.200 -0.068 0.000 0.950 282 S CB -0.233 62.914 63.200 -0.089 0.000 0.784 282 S HN 0.494 nan 8.310 nan 0.000 0.504 283 Q N -0.033 119.741 119.800 -0.044 0.000 2.311 283 Q HA 0.156 4.496 4.340 -0.000 0.000 0.203 283 Q C 2.009 177.946 176.000 -0.106 0.000 0.954 283 Q CA 0.904 56.667 55.803 -0.066 0.000 0.885 283 Q CB -0.193 28.535 28.738 -0.017 0.000 0.963 283 Q HN 0.538 nan 8.270 nan 0.000 0.471 284 L N 0.795 121.963 121.223 -0.091 0.000 2.056 284 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 284 L C 2.300 178.922 176.870 -0.413 0.000 1.078 284 L CA 1.678 56.430 54.840 -0.146 0.000 0.749 284 L CB -0.326 41.728 42.059 -0.007 0.000 0.901 284 L HN 0.037 nan 8.230 nan 0.000 0.433 285 R N -0.182 119.938 120.500 -0.633 0.000 2.080 285 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 285 R C 2.177 178.127 176.300 -0.584 0.000 1.137 285 R CA 1.776 57.244 56.100 -1.053 0.000 0.943 285 R CB -0.600 29.175 30.300 -0.875 0.000 0.846 285 R HN 0.495 nan 8.270 nan 0.000 0.431 286 A N 0.643 123.243 122.820 -0.367 0.000 1.908 286 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 286 A C 2.386 179.781 177.584 -0.315 0.000 1.181 286 A CA 1.943 53.810 52.037 -0.283 0.000 0.627 286 A CB -0.846 18.029 19.000 -0.209 0.000 0.818 286 A HN 0.614 nan 8.150 nan 0.000 0.445 287 A N -0.374 122.269 122.820 -0.294 0.000 1.898 287 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 287 A C 2.514 179.935 177.584 -0.271 0.000 1.181 287 A CA 1.964 53.838 52.037 -0.272 0.000 0.620 287 A CB -0.995 17.949 19.000 -0.092 0.000 0.819 287 A HN 1.033 nan 8.150 nan 0.000 0.442 288 A N -0.489 122.140 122.820 -0.318 0.000 1.877 288 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 288 A C 2.230 179.709 177.584 -0.176 0.000 1.186 288 A CA 1.776 53.637 52.037 -0.294 0.000 0.620 288 A CB -1.048 17.734 19.000 -0.365 0.000 0.822 288 A HN 0.378 nan 8.150 nan 0.000 0.443 289 V N -0.002 119.792 119.914 -0.200 0.000 2.287 289 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 289 V C 2.796 178.810 176.094 -0.135 0.000 1.053 289 V CA 2.509 64.730 62.300 -0.131 0.000 1.027 289 V CB -0.761 30.971 31.823 -0.152 0.000 0.646 289 V HN 0.729 nan 8.190 nan 0.000 0.447 290 Q N 0.267 119.922 119.800 -0.243 0.000 2.124 290 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 290 Q C 2.298 178.180 176.000 -0.197 0.000 0.977 290 Q CA 2.268 57.883 55.803 -0.313 0.000 0.850 290 Q CB -0.436 27.913 28.738 -0.647 0.000 0.901 290 Q HN 0.643 nan 8.270 nan 0.000 0.429 291 S N 0.130 115.768 115.700 -0.103 0.000 2.368 291 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 291 S C 1.941 176.566 174.600 0.042 0.000 1.030 291 S CA 0.973 59.220 58.200 0.079 0.000 0.999 291 S CB -0.629 62.636 63.200 0.109 0.000 0.844 291 S HN 0.597 nan 8.310 nan 0.000 0.459 292 A N 1.488 124.345 122.820 0.062 0.000 1.877 292 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 292 A C 2.343 179.994 177.584 0.112 0.000 1.186 292 A CA 2.070 54.212 52.037 0.174 0.000 0.620 292 A CB -1.437 17.680 19.000 0.196 0.000 0.822 292 A HN 0.462 nan 8.150 nan 0.000 0.443 293 T N 0.275 114.849 114.554 0.033 0.000 2.720 293 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 293 T C 1.515 176.206 174.700 -0.016 0.000 1.037 293 T CA 1.673 63.779 62.100 0.010 0.000 1.144 293 T CB -0.447 68.405 68.868 -0.027 0.000 0.864 293 T HN 0.469 nan 8.240 nan 0.000 0.444 294 D N 0.914 121.296 120.400 -0.030 0.000 2.117 294 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 294 D C 2.108 178.340 176.300 -0.112 0.000 0.987 294 D CA 0.847 54.827 54.000 -0.033 0.000 0.829 294 D CB -0.297 40.518 40.800 0.026 0.000 0.961 294 D HN 0.335 nan 8.370 nan 0.000 0.460 295 L N -1.305 119.775 121.223 -0.239 0.000 2.095 295 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 295 L C 1.649 178.120 176.870 -0.666 0.000 1.080 295 L CA 0.900 55.405 54.840 -0.559 0.000 0.759 295 L CB -0.206 41.281 42.059 -0.953 0.000 0.914 295 L HN 0.077 nan 8.230 nan 0.000 0.439 296 Y N -0.738 119.581 120.300 0.032 0.000 2.426 296 Y HA 0.479 5.029 4.550 -0.000 0.000 0.249 296 Y C 1.070 176.979 175.900 0.016 0.000 1.103 296 Y CA -0.049 58.065 58.100 0.024 0.000 1.256 296 Y CB 0.777 39.252 38.460 0.026 0.000 1.208 296 Y HN 0.107 nan 8.280 nan 0.000 0.519 297 G N 0.748 109.602 108.800 0.089 0.000 2.785 297 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 297 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 297 G C 0.588 175.524 174.900 0.061 0.000 1.155 297 G CA -0.166 44.971 45.100 0.061 0.000 0.760 297 G HN 0.376 nan 8.290 nan 0.000 0.624 298 S N -0.774 114.945 115.700 0.031 0.000 2.442 298 S HA -0.053 4.417 4.470 -0.000 0.000 0.236 298 S C 1.961 176.575 174.600 0.023 0.000 1.007 298 S CA 2.246 60.458 58.200 0.020 0.000 0.965 298 S CB -0.191 63.011 63.200 0.002 0.000 0.773 298 S HN 2.252 nan 8.310 nan 0.000 0.504 299 T N 0.207 114.778 114.554 0.029 0.000 3.214 299 T HA 0.375 4.725 4.350 -0.000 0.000 0.264 299 T C 0.507 175.227 174.700 0.032 0.000 1.012 299 T CA -0.094 62.020 62.100 0.024 0.000 0.901 299 T CB -0.306 68.572 68.868 0.017 0.000 1.070 299 T HN 0.467 nan 8.240 nan 0.000 0.561 300 S N 0.482 116.212 115.700 0.050 0.000 2.645 300 S HA 0.309 4.779 4.470 -0.000 0.000 0.266 300 S C 1.219 175.833 174.600 0.023 0.000 1.258 300 S CA -0.640 57.590 58.200 0.051 0.000 0.990 300 S CB 1.600 64.867 63.200 0.110 0.000 0.967 300 S HN 0.217 nan 8.310 nan 0.000 0.556 301 Q N 0.604 120.401 119.800 -0.006 0.000 2.119 301 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 301 Q C 1.578 177.556 176.000 -0.037 0.000 0.972 301 Q CA 1.909 57.696 55.803 -0.026 0.000 0.847 301 Q CB -0.621 28.088 28.738 -0.047 0.000 0.903 301 Q HN 0.835 nan 8.270 nan 0.000 0.433 302 E N -0.540 119.615 120.200 -0.075 0.000 2.049 302 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 302 E C 1.970 178.590 176.600 0.034 0.000 1.007 302 E CA 1.727 58.079 56.400 -0.080 0.000 0.809 302 E CB -0.526 29.023 29.700 -0.251 0.000 0.749 302 E HN 0.210 nan 8.360 nan 0.000 0.450 303 V N 0.711 120.666 119.914 0.068 0.000 2.343 303 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 303 V C 2.162 178.282 176.094 0.044 0.000 1.051 303 V CA 1.787 64.126 62.300 0.066 0.000 1.036 303 V CB -0.809 31.050 31.823 0.059 0.000 0.654 303 V HN 0.380 nan 8.190 nan 0.000 0.451 304 A N -0.676 122.161 122.820 0.029 0.000 1.902 304 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 304 A C 2.490 180.091 177.584 0.028 0.000 1.181 304 A CA 2.179 54.229 52.037 0.023 0.000 0.623 304 A CB -0.662 18.344 19.000 0.011 0.000 0.818 304 A HN 0.492 nan 8.150 nan 0.000 0.443 305 S N -0.472 115.239 115.700 0.019 0.000 2.382 305 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 305 S C 1.902 176.536 174.600 0.057 0.000 1.027 305 S CA 1.351 59.560 58.200 0.015 0.000 0.991 305 S CB -0.406 62.783 63.200 -0.019 0.000 0.823 305 S HN 0.350 nan 8.310 nan 0.000 0.469 306 V N 1.850 121.825 119.914 0.101 0.000 2.295 306 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 306 V C 2.261 178.511 176.094 0.259 0.000 1.049 306 V CA 1.710 64.130 62.300 0.201 0.000 1.024 306 V CB -0.556 31.376 31.823 0.182 0.000 0.648 306 V HN 0.416 nan 8.190 nan 0.000 0.447 307 K N -0.410 120.078 120.400 0.147 0.000 2.063 307 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 307 K C 2.329 179.012 176.600 0.138 0.000 1.048 307 K CA 1.795 58.157 56.287 0.125 0.000 0.928 307 K CB -0.240 32.295 32.500 0.057 0.000 0.713 307 K HN 0.495 nan 8.250 nan 0.000 0.442 308 Q N 0.099 119.957 119.800 0.097 0.000 2.050 308 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 308 Q C 2.171 178.219 176.000 0.079 0.000 0.980 308 Q CA 1.784 57.632 55.803 0.075 0.000 0.840 308 Q CB -0.234 28.530 28.738 0.043 0.000 0.898 308 Q HN 0.374 nan 8.270 nan 0.000 0.424 309 A N 0.333 123.186 122.820 0.056 0.000 1.859 309 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 309 A C 1.856 179.399 177.584 -0.069 0.000 1.198 309 A CA 1.667 53.683 52.037 -0.035 0.000 0.629 309 A CB -1.062 17.871 19.000 -0.112 0.000 0.830 309 A HN 0.387 nan 8.150 nan 0.000 0.446 310 F N 0.330 120.294 119.950 0.024 0.000 2.171 310 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 310 F C 2.154 177.955 175.800 0.002 0.000 1.090 310 F CA 1.649 59.651 58.000 0.003 0.000 1.293 310 F CB -0.291 38.697 39.000 -0.019 0.000 1.013 310 F HN 0.207 nan 8.300 nan 0.000 0.486 311 D N 0.010 120.517 120.400 0.179 0.000 2.117 311 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 311 D C 2.365 178.741 176.300 0.126 0.000 0.982 311 D CA 1.333 55.407 54.000 0.122 0.000 0.828 311 D CB -0.571 40.290 40.800 0.102 0.000 0.967 311 D HN 0.211 nan 8.370 nan 0.000 0.464 312 A N 0.278 123.181 122.820 0.139 0.000 1.978 312 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 312 A C 2.206 179.968 177.584 0.296 0.000 1.170 312 A CA 0.985 53.156 52.037 0.223 0.000 0.636 312 A CB -0.316 18.818 19.000 0.223 0.000 0.810 312 A HN 0.188 nan 8.150 nan 0.000 0.448 313 V N -1.082 118.906 119.914 0.122 0.000 3.596 313 V HA 0.344 4.464 4.120 -0.000 0.000 0.289 313 V C 1.551 177.384 176.094 -0.436 0.000 1.336 313 V CA 0.938 63.226 62.300 -0.020 0.000 1.137 313 V CB -0.448 31.375 31.823 -0.001 0.000 0.966 313 V HN 1.079 nan 8.190 nan 0.000 0.428 314 G N 0.476 109.085 108.800 -0.317 0.000 2.143 314 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 314 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 314 G C 0.239 175.068 174.900 -0.118 0.000 0.991 314 G CA 0.271 45.203 45.100 -0.281 0.000 0.689 314 G HN 0.460 nan 8.290 nan 0.000 0.522 315 V N 1.113 120.992 119.914 -0.059 0.000 2.322 315 V HA 0.533 4.653 4.120 -0.000 0.000 0.258 315 V C 0.830 176.898 176.094 -0.044 0.000 1.074 315 V CA 0.659 62.908 62.300 -0.084 0.000 0.909 315 V CB 0.164 32.081 31.823 0.157 0.000 1.090 315 V HN 0.729 nan 8.190 nan 0.000 0.486 316 K N 0.000 120.325 120.400 -0.124 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 316 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543