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 3p7u_1_E 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 0.000 176.103 176.117 -0.024 0.000 1.063 1 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 1 I CB 0.000 37.805 38.000 -0.325 0.000 1.214 2 T N 4.313 118.849 114.554 -0.031 0.000 2.780 2 T HA 0.740 5.090 4.350 -0.000 0.000 0.294 2 T C 0.087 174.781 174.700 -0.011 0.000 0.949 2 T CA 0.224 62.321 62.100 -0.006 0.000 1.074 2 T CB 1.150 70.016 68.868 -0.004 0.000 0.910 2 T HN 0.909 nan 8.240 nan 0.000 0.501 3 G N 2.136 110.945 108.800 0.016 0.000 2.427 3 G HA2 0.530 4.490 3.960 -0.000 0.000 0.306 3 G HA3 0.530 4.490 3.960 -0.000 0.000 0.306 3 G C -0.982 173.961 174.900 0.073 0.000 1.280 3 G CA -0.860 44.261 45.100 0.035 0.000 0.837 3 G HN 0.668 nan 8.290 nan 0.000 0.482 4 T N 0.157 114.786 114.554 0.125 0.000 2.907 4 T HA 0.617 4.966 4.350 -0.000 0.000 0.284 4 T C 0.286 175.069 174.700 0.138 0.000 1.004 4 T CA -0.398 61.775 62.100 0.122 0.000 1.063 4 T CB 1.537 70.487 68.868 0.136 0.000 0.992 4 T HN 0.531 nan 8.240 nan 0.000 0.483 5 S N 2.570 118.327 115.700 0.096 0.000 2.510 5 S HA 0.484 4.954 4.470 -0.000 0.000 0.279 5 S C 0.774 175.441 174.600 0.112 0.000 1.284 5 S CA -0.767 57.487 58.200 0.089 0.000 1.059 5 S CB 0.112 63.338 63.200 0.044 0.000 0.901 5 S HN 0.944 nan 8.310 nan 0.000 0.491 6 T N -0.809 113.834 114.554 0.148 0.000 2.864 6 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 6 T C -0.789 173.983 174.700 0.120 0.000 1.082 6 T CA -0.850 61.347 62.100 0.162 0.000 1.009 6 T CB 1.094 70.142 68.868 0.300 0.000 1.234 6 T HN 0.244 nan 8.240 nan 0.000 0.526 7 V N 0.977 120.942 119.914 0.087 0.000 2.443 7 V HA 0.744 4.863 4.120 -0.000 0.000 0.293 7 V C 0.756 176.871 176.094 0.035 0.000 1.021 7 V CA -0.462 61.869 62.300 0.052 0.000 0.848 7 V CB 1.115 32.957 31.823 0.032 0.000 0.998 7 V HN 1.294 nan 8.190 nan 0.000 0.424 8 G N 2.420 111.244 108.800 0.040 0.000 2.552 8 G HA2 0.712 4.672 3.960 -0.000 0.000 0.318 8 G HA3 0.712 4.672 3.960 -0.000 0.000 0.318 8 G C -1.202 173.705 174.900 0.011 0.000 1.240 8 G CA -0.707 44.430 45.100 0.061 0.000 1.002 8 G HN 0.730 nan 8.290 nan 0.000 0.493 9 V N -0.867 119.053 119.914 0.009 0.000 2.971 9 V HA 0.948 5.068 4.120 -0.000 0.000 0.309 9 V C 0.123 175.984 176.094 -0.388 0.000 1.130 9 V CA 0.590 62.827 62.300 -0.106 0.000 0.964 9 V CB 1.776 33.602 31.823 0.005 0.000 1.029 9 V HN 1.612 nan 8.190 nan 0.000 0.427 10 G N 4.701 113.178 108.800 -0.538 0.000 2.554 10 G HA2 0.601 4.561 3.960 -0.000 0.000 0.306 10 G HA3 0.601 4.561 3.960 -0.000 0.000 0.306 10 G C -1.779 172.859 174.900 -0.437 0.000 1.320 10 G CA -0.946 43.642 45.100 -0.853 0.000 0.800 10 G HN 0.751 nan 8.290 nan 0.000 0.481 11 R N -0.678 119.679 120.500 -0.239 0.000 2.562 11 R HA 0.590 4.930 4.340 -0.000 0.000 0.298 11 R C 0.578 176.813 176.300 -0.107 0.000 0.961 11 R CA -0.245 55.830 56.100 -0.041 0.000 0.881 11 R CB 1.906 32.300 30.300 0.157 0.000 1.159 11 R HN 0.777 nan 8.270 nan 0.000 0.450 12 G N 0.516 109.231 108.800 -0.142 0.000 2.621 12 G HA2 0.132 4.092 3.960 -0.000 0.000 0.271 12 G HA3 0.132 4.092 3.960 -0.000 0.000 0.271 12 G C 1.034 175.900 174.900 -0.056 0.000 1.236 12 G CA -0.623 44.387 45.100 -0.150 0.000 0.958 12 G HN 0.384 nan 8.290 nan 0.000 0.512 13 V N 0.034 119.923 119.914 -0.042 0.000 2.324 13 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 13 V C 2.491 178.601 176.094 0.028 0.000 1.060 13 V CA 1.520 63.824 62.300 0.006 0.000 1.042 13 V CB -0.587 31.247 31.823 0.018 0.000 0.650 13 V HN 0.478 nan 8.190 nan 0.000 0.450 14 L N 0.082 121.320 121.223 0.025 0.000 2.612 14 L HA 0.328 4.668 4.340 -0.000 0.000 0.230 14 L C 1.614 178.496 176.870 0.020 0.000 1.140 14 L CA 0.752 55.609 54.840 0.028 0.000 0.896 14 L CB -0.470 41.608 42.059 0.032 0.000 1.065 14 L HN 0.564 nan 8.230 nan 0.000 0.447 15 G N 0.629 109.441 108.800 0.019 0.000 2.141 15 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 15 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 15 G C -0.112 174.800 174.900 0.020 0.000 0.982 15 G CA 0.172 45.290 45.100 0.030 0.000 0.662 15 G HN 0.532 nan 8.290 nan 0.000 0.527 16 D N 0.211 120.605 120.400 -0.010 0.000 2.264 16 D HA 0.423 5.063 4.640 -0.000 0.000 0.250 16 D C 0.216 176.482 176.300 -0.057 0.000 1.113 16 D CA -0.403 53.577 54.000 -0.033 0.000 0.871 16 D CB 1.256 42.022 40.800 -0.057 0.000 1.167 16 D HN 0.437 nan 8.370 nan 0.000 0.447 17 Q N 1.498 121.285 119.800 -0.021 0.000 2.261 17 Q HA 0.259 4.599 4.340 -0.000 0.000 0.252 17 Q C -0.604 175.334 176.000 -0.103 0.000 0.915 17 Q CA -0.621 55.185 55.803 0.004 0.000 0.915 17 Q CB 0.757 29.566 28.738 0.118 0.000 1.204 17 Q HN 0.553 nan 8.270 nan 0.000 0.421 18 K N 2.395 122.690 120.400 -0.175 0.000 2.532 18 K HA 0.429 4.749 4.320 -0.000 0.000 0.265 18 K C -1.199 175.316 176.600 -0.141 0.000 0.948 18 K CA -0.990 55.155 56.287 -0.238 0.000 0.842 18 K CB 1.023 33.146 32.500 -0.628 0.000 1.392 18 K HN 0.435 nan 8.250 nan 0.000 0.436 19 N N 1.879 120.562 118.700 -0.029 0.000 2.524 19 N HA 0.395 5.135 4.740 -0.000 0.000 0.283 19 N C -0.137 175.407 175.510 0.056 0.000 1.142 19 N CA -0.398 52.658 53.050 0.009 0.000 0.984 19 N CB 0.789 39.299 38.487 0.038 0.000 1.155 19 N HN 0.589 nan 8.380 nan 0.000 0.467 20 I N -1.564 119.000 120.570 -0.009 0.000 2.647 20 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 20 I C -0.766 175.353 176.117 0.004 0.000 1.078 20 I CA -0.907 60.392 61.300 0.000 0.000 1.048 20 I CB 1.684 39.614 38.000 -0.116 0.000 1.239 20 I HN 0.225 nan 8.210 nan 0.000 0.421 21 N N 3.580 122.300 118.700 0.034 0.000 2.442 21 N HA 0.446 5.186 4.740 -0.000 0.000 0.265 21 N C 0.028 175.598 175.510 0.100 0.000 1.138 21 N CA 0.053 53.127 53.050 0.040 0.000 0.956 21 N CB 1.159 39.632 38.487 -0.024 0.000 1.067 21 N HN 0.818 nan 8.380 nan 0.000 0.474 22 T N -1.308 113.306 114.554 0.101 0.000 2.773 22 T HA 0.612 4.962 4.350 -0.000 0.000 0.278 22 T C -0.301 174.513 174.700 0.190 0.000 1.011 22 T CA -0.769 61.420 62.100 0.148 0.000 1.014 22 T CB 1.718 70.729 68.868 0.238 0.000 1.293 22 T HN 0.166 nan 8.240 nan 0.000 0.554 23 T N 1.071 115.780 114.554 0.259 0.000 2.916 23 T HA 0.480 4.829 4.350 -0.000 0.000 0.298 23 T C -2.041 172.854 174.700 0.325 0.000 1.031 23 T CA -0.478 61.765 62.100 0.239 0.000 0.993 23 T CB 1.107 70.062 68.868 0.146 0.000 1.045 23 T HN 0.639 nan 8.240 nan 0.000 0.454 24 Y N 2.416 122.782 120.300 0.110 0.000 2.331 24 Y HA 0.610 5.159 4.550 -0.000 0.000 0.338 24 Y C -0.100 175.795 175.900 -0.008 0.000 0.976 24 Y CA -0.556 57.509 58.100 -0.058 0.000 1.137 24 Y CB 1.182 39.527 38.460 -0.191 0.000 1.172 24 Y HN 0.558 nan 8.280 nan 0.000 0.478 25 S N 4.842 120.137 115.700 -0.674 0.000 2.423 25 S HA 0.383 4.853 4.470 -0.000 0.000 0.213 25 S C 0.095 174.370 174.600 -0.542 0.000 1.131 25 S CA 0.316 58.160 58.200 -0.594 0.000 1.155 25 S CB -0.144 62.962 63.200 -0.157 0.000 1.202 25 S HN 1.028 nan 8.310 nan 0.000 0.441 26 T N 2.248 116.248 114.554 -0.924 0.000 12.892 26 T HA -0.264 4.086 4.350 -0.000 0.000 0.418 26 T C 0.033 174.406 174.700 -0.545 0.000 1.450 26 T CA 2.115 63.903 62.100 -0.520 0.000 2.382 26 T CB -1.623 67.114 68.868 -0.218 0.000 2.816 26 T HN 0.684 nan 8.240 nan 0.000 0.702 27 Y N -0.331 119.743 120.300 -0.376 0.000 2.602 27 Y HA 0.621 5.171 4.550 -0.000 0.000 0.330 27 Y C -0.102 175.530 175.900 -0.447 0.000 1.114 27 Y CA -1.211 56.671 58.100 -0.363 0.000 1.182 27 Y CB 0.877 39.024 38.460 -0.521 0.000 1.305 27 Y HN 0.220 nan 8.280 nan 0.000 0.502 28 Y N 0.695 121.043 120.300 0.080 0.000 2.341 28 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 28 Y C -1.013 174.899 175.900 0.020 0.000 0.997 28 Y CA -0.710 57.492 58.100 0.170 0.000 1.149 28 Y CB 0.303 38.917 38.460 0.258 0.000 1.171 28 Y HN 0.373 nan 8.280 nan 0.000 0.494 29 Y N 2.488 122.986 120.300 0.331 0.000 2.387 29 Y HA 0.364 4.914 4.550 -0.001 0.000 0.330 29 Y C 0.042 176.015 175.900 0.122 0.000 1.133 29 Y CA -1.112 57.121 58.100 0.222 0.000 1.152 29 Y CB 1.106 39.632 38.460 0.110 0.000 1.215 29 Y HN 0.429 nan 8.280 nan 0.000 0.466 30 L N 3.834 125.152 121.223 0.158 0.000 2.382 30 L HA 0.169 4.509 4.340 -0.000 0.000 0.259 30 L C -0.262 176.508 176.870 -0.168 0.000 1.291 30 L CA 0.334 54.968 54.840 -0.343 0.000 1.176 30 L CB -0.399 41.259 42.059 -0.668 0.000 1.373 30 L HN 0.567 nan 8.230 nan 0.000 0.426 31 Q N 1.941 121.721 119.800 -0.032 0.000 2.295 31 Q HA 0.176 4.516 4.340 -0.000 0.000 0.259 31 Q C -1.434 174.505 176.000 -0.101 0.000 0.966 31 Q CA -0.697 55.012 55.803 -0.157 0.000 0.763 31 Q CB 2.099 30.733 28.738 -0.173 0.000 1.283 31 Q HN 0.289 nan 8.270 nan 0.000 0.445 32 D N 3.065 123.367 120.400 -0.163 0.000 2.359 32 D HA 0.185 4.825 4.640 -0.000 0.000 0.230 32 D C -0.228 175.920 176.300 -0.253 0.000 1.118 32 D CA -0.169 53.731 54.000 -0.166 0.000 0.844 32 D CB 0.865 41.489 40.800 -0.292 0.000 1.059 32 D HN 0.674 nan 8.370 nan 0.000 0.493 33 N N 1.225 119.827 118.700 -0.164 0.000 2.398 33 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 33 N C 1.340 176.773 175.510 -0.127 0.000 1.122 33 N CA 0.451 53.417 53.050 -0.139 0.000 0.866 33 N CB 0.451 38.896 38.487 -0.071 0.000 0.970 33 N HN 0.456 nan 8.380 nan 0.000 0.462 34 T N -1.958 112.507 114.554 -0.148 0.000 3.100 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.253 34 T C 0.650 175.232 174.700 -0.197 0.000 1.118 34 T CA 0.044 62.064 62.100 -0.133 0.000 1.058 34 T CB 0.151 68.956 68.868 -0.105 0.000 0.953 34 T HN -0.011 nan 8.240 nan 0.000 0.515 35 R N 0.887 121.192 120.500 -0.326 0.000 2.388 35 R HA 0.560 4.900 4.340 -0.000 0.000 0.314 35 R C 1.086 177.079 176.300 -0.511 0.000 0.959 35 R CA -0.159 55.572 56.100 -0.614 0.000 0.851 35 R CB 1.415 31.093 30.300 -1.037 0.000 1.168 35 R HN 0.341 nan 8.270 nan 0.000 0.472 36 G N 2.685 111.333 108.800 -0.253 0.000 2.614 36 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.303 36 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.303 36 G C 0.012 174.888 174.900 -0.039 0.000 1.270 36 G CA 0.398 45.471 45.100 -0.045 0.000 0.988 36 G HN 0.660 nan 8.290 nan 0.000 0.551 37 D N 2.983 123.392 120.400 0.015 0.000 2.370 37 D HA 0.456 5.096 4.640 -0.000 0.000 0.230 37 D C 1.133 177.528 176.300 0.158 0.000 1.143 37 D CA 1.578 55.622 54.000 0.073 0.000 0.834 37 D CB -0.266 40.588 40.800 0.089 0.000 0.944 37 D HN 1.643 nan 8.370 nan 0.000 0.504 38 G N 0.579 109.385 108.800 0.011 0.000 2.576 38 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 38 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 38 G C -0.947 173.883 174.900 -0.116 0.000 1.242 38 G CA -1.004 43.996 45.100 -0.167 0.000 0.819 38 G HN 0.134 nan 8.290 nan 0.000 0.655 39 I N 0.653 121.010 120.570 -0.354 0.000 2.406 39 I HA 0.619 4.788 4.170 -0.000 0.000 0.290 39 I C -0.689 175.303 176.117 -0.208 0.000 0.999 39 I CA -0.698 60.520 61.300 -0.138 0.000 1.124 39 I CB 1.580 39.428 38.000 -0.254 0.000 1.289 39 I HN 0.331 nan 8.210 nan 0.000 0.441 40 F N 3.161 123.223 119.950 0.187 0.000 2.518 40 F HA 0.483 5.010 4.527 -0.000 0.000 0.323 40 F C 0.127 176.042 175.800 0.192 0.000 1.129 40 F CA -0.619 57.470 58.000 0.148 0.000 0.920 40 F CB 2.238 41.312 39.000 0.122 0.000 1.160 40 F HN 0.215 nan 8.300 nan 0.000 0.440 41 T N 2.635 117.321 114.554 0.220 0.000 2.829 41 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 41 T C -1.297 173.482 174.700 0.131 0.000 0.999 41 T CA -0.685 61.556 62.100 0.237 0.000 0.983 41 T CB 0.981 69.927 68.868 0.130 0.000 0.968 41 T HN 0.280 nan 8.240 nan 0.000 0.446 42 Y N 0.557 121.050 120.300 0.321 0.000 2.570 42 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 42 Y C -0.013 176.132 175.900 0.408 0.000 1.014 42 Y CA -1.273 57.026 58.100 0.331 0.000 1.063 42 Y CB 1.428 40.013 38.460 0.209 0.000 1.272 42 Y HN 0.473 nan 8.280 nan 0.000 0.477 43 D N 0.857 121.552 120.400 0.491 0.000 2.329 43 D HA 0.421 5.061 4.640 -0.000 0.000 0.232 43 D C 0.234 176.673 176.300 0.231 0.000 1.088 43 D CA -0.080 54.126 54.000 0.344 0.000 0.835 43 D CB 1.734 42.514 40.800 -0.034 0.000 1.078 43 D HN 0.694 nan 8.370 nan 0.000 0.495 44 A N 3.887 126.851 122.820 0.240 0.000 2.208 44 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 44 A C 0.979 178.616 177.584 0.087 0.000 1.161 44 A CA 0.255 52.393 52.037 0.169 0.000 0.782 44 A CB -0.317 18.822 19.000 0.231 0.000 0.816 44 A HN 0.767 nan 8.150 nan 0.000 0.477 45 K N -2.597 117.819 120.400 0.027 0.000 3.071 45 K HA -0.276 4.044 4.320 -0.000 0.000 0.265 45 K C -0.476 176.054 176.600 -0.117 0.000 1.060 45 K CA 0.673 56.878 56.287 -0.137 0.000 0.767 45 K CB -2.183 30.279 32.500 -0.063 0.000 1.241 45 K HN 0.594 nan 8.250 nan 0.000 0.486 46 Y N -3.361 117.026 120.300 0.145 0.000 4.798 46 Y HA -0.350 4.199 4.550 -0.001 0.000 0.237 46 Y C 0.820 176.702 175.900 -0.030 0.000 1.017 46 Y CA 1.145 59.289 58.100 0.074 0.000 2.010 46 Y CB -1.533 36.967 38.460 0.068 0.000 1.582 46 Y HN 0.257 nan 8.280 nan 0.000 0.621 47 R N -0.110 120.422 120.500 0.052 0.000 2.719 47 R HA 0.701 5.041 4.340 -0.000 0.000 0.233 47 R C 1.362 177.530 176.300 -0.220 0.000 1.257 47 R CA 0.247 56.315 56.100 -0.054 0.000 1.109 47 R CB 0.233 30.525 30.300 -0.013 0.000 1.447 47 R HN 0.207 nan 8.270 nan 0.000 0.537 48 T N -3.954 110.460 114.554 -0.234 0.000 3.132 48 T HA 0.063 4.413 4.350 -0.000 0.000 0.274 48 T C 0.376 175.093 174.700 0.028 0.000 1.011 48 T CA -0.444 61.476 62.100 -0.299 0.000 0.899 48 T CB -0.173 68.479 68.868 -0.361 0.000 1.089 48 T HN 0.584 nan 8.240 nan 0.000 0.543 49 T N 1.672 116.233 114.554 0.012 0.000 2.832 49 T HA 0.671 5.021 4.350 -0.000 0.000 0.296 49 T C -0.204 174.522 174.700 0.042 0.000 0.968 49 T CA -0.717 61.400 62.100 0.027 0.000 1.107 49 T CB 0.804 69.674 68.868 0.004 0.000 0.916 49 T HN 0.305 nan 8.240 nan 0.000 0.517 50 L N 4.541 125.771 121.223 0.013 0.000 2.342 50 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 50 L C -0.907 175.892 176.870 -0.119 0.000 1.008 50 L CA -2.273 52.540 54.840 -0.046 0.000 0.818 50 L CB 2.273 44.291 42.059 -0.069 0.000 1.296 50 L HN 0.538 nan 8.230 nan 0.000 0.427 51 P HA 0.137 nan 4.420 nan 0.000 0.236 51 P C 0.578 177.799 177.300 -0.131 0.000 1.177 51 P CA 0.724 63.619 63.100 -0.342 0.000 0.773 51 P CB 0.700 31.857 31.700 -0.905 0.000 0.878 52 G N 0.053 108.840 108.800 -0.022 0.000 2.545 52 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 52 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 52 G C -0.781 174.249 174.900 0.216 0.000 1.314 52 G CA -0.292 44.867 45.100 0.099 0.000 0.906 52 G HN 0.289 nan 8.290 nan 0.000 0.563 53 S N -0.123 115.724 115.700 0.244 0.000 2.489 53 S HA 0.577 5.047 4.470 -0.000 0.000 0.291 53 S C 0.211 174.993 174.600 0.302 0.000 1.151 53 S CA -0.438 57.903 58.200 0.235 0.000 1.082 53 S CB 1.677 64.918 63.200 0.068 0.000 1.019 53 S HN 1.217 nan 8.310 nan 0.000 0.492 54 L N 4.340 125.674 121.223 0.186 0.000 2.540 54 L HA 0.083 4.422 4.340 -0.000 0.000 0.276 54 L C -0.023 176.951 176.870 0.172 0.000 1.212 54 L CA 0.104 54.868 54.840 -0.126 0.000 0.893 54 L CB -0.035 41.952 42.059 -0.119 0.000 1.138 54 L HN 0.753 nan 8.230 nan 0.000 0.491 55 W N 6.993 128.295 121.300 0.003 0.000 2.397 55 W HA 0.401 5.061 4.660 0.000 0.000 0.327 55 W C -0.580 175.983 176.519 0.075 0.000 1.421 55 W CA -0.208 57.177 57.345 0.067 0.000 1.288 55 W CB 0.550 30.030 29.460 0.034 0.000 1.312 55 W HN 0.751 nan 8.180 nan 0.000 0.559 56 A N 5.883 128.640 122.820 -0.105 0.000 2.342 56 A HA 0.410 4.729 4.320 -0.000 0.000 0.323 56 A C -1.112 176.354 177.584 -0.197 0.000 1.125 56 A CA -0.569 51.235 52.037 -0.389 0.000 0.785 56 A CB 1.447 19.966 19.000 -0.802 0.000 1.221 56 A HN 0.605 nan 8.150 nan 0.000 0.463 57 D N 2.008 122.415 120.400 0.012 0.000 2.879 57 D HA 0.499 5.139 4.640 -0.000 0.000 0.236 57 D C 0.799 177.248 176.300 0.248 0.000 1.171 57 D CA 0.110 54.146 54.000 0.060 0.000 0.868 57 D CB 2.356 43.036 40.800 -0.201 0.000 1.598 57 D HN 0.441 nan 8.370 nan 0.000 0.497 58 A N 3.138 126.103 122.820 0.242 0.000 1.969 58 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 58 A C 1.133 178.864 177.584 0.245 0.000 1.169 58 A CA 1.788 53.978 52.037 0.254 0.000 0.635 58 A CB -0.043 19.045 19.000 0.146 0.000 0.810 58 A HN 0.660 nan 8.150 nan 0.000 0.445 59 D N -4.080 116.347 120.400 0.046 0.000 2.527 59 D HA 0.076 4.715 4.640 -0.000 0.000 0.224 59 D C 0.351 176.365 176.300 -0.477 0.000 1.217 59 D CA 0.127 54.065 54.000 -0.104 0.000 0.819 59 D CB -0.678 40.075 40.800 -0.078 0.000 1.061 59 D HN 0.120 nan 8.370 nan 0.000 0.515 60 N N 0.128 118.457 118.700 -0.618 0.000 2.753 60 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 60 N C -1.114 174.194 175.510 -0.336 0.000 1.097 60 N CA 0.816 53.514 53.050 -0.585 0.000 0.786 60 N CB -1.082 36.777 38.487 -1.046 0.000 1.137 60 N HN 0.561 nan 8.380 nan 0.000 0.566 61 Q N -0.690 118.817 119.800 -0.489 0.000 2.333 61 Q HA 0.480 4.820 4.340 -0.000 0.000 0.267 61 Q C -0.730 174.957 176.000 -0.522 0.000 1.012 61 Q CA -0.444 55.184 55.803 -0.293 0.000 0.824 61 Q CB 0.860 29.593 28.738 -0.007 0.000 1.290 61 Q HN 0.221 nan 8.270 nan 0.000 0.449 62 F N 2.045 121.736 119.950 -0.430 0.000 2.542 62 F HA 0.322 4.849 4.527 -0.000 0.000 0.323 62 F C -0.231 175.344 175.800 -0.375 0.000 1.411 62 F CA -0.300 57.522 58.000 -0.297 0.000 1.124 62 F CB 0.360 39.177 39.000 -0.306 0.000 1.331 62 F HN 0.549 nan 8.300 nan 0.000 0.560 63 F N 0.429 120.447 119.950 0.114 0.000 2.678 63 F HA 0.446 4.973 4.527 -0.000 0.000 0.305 63 F C 1.469 177.324 175.800 0.092 0.000 1.090 63 F CA -0.515 57.534 58.000 0.081 0.000 1.272 63 F CB -0.176 38.849 39.000 0.041 0.000 1.060 63 F HN 0.169 nan 8.300 nan 0.000 0.576 64 A N 0.306 123.287 122.820 0.267 0.000 2.386 64 A HA 0.335 4.654 4.320 -0.000 0.000 0.248 64 A C 1.564 179.297 177.584 0.249 0.000 1.082 64 A CA 0.407 52.587 52.037 0.239 0.000 0.789 64 A CB 0.182 19.326 19.000 0.241 0.000 1.025 64 A HN 0.341 nan 8.150 nan 0.000 0.490 65 S N 0.759 116.597 115.700 0.230 0.000 2.399 65 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 65 S C 1.660 176.442 174.600 0.304 0.000 1.022 65 S CA 1.702 60.036 58.200 0.223 0.000 0.983 65 S CB -0.769 62.544 63.200 0.188 0.000 0.803 65 S HN 0.808 nan 8.310 nan 0.000 0.480 66 Y N 2.977 123.423 120.300 0.244 0.000 2.315 66 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 66 Y C 1.537 177.748 175.900 0.517 0.000 1.154 66 Y CA 1.721 60.034 58.100 0.354 0.000 1.229 66 Y CB -0.426 38.172 38.460 0.231 0.000 0.980 66 Y HN 0.220 nan 8.280 nan 0.000 0.540 67 D N -0.367 120.303 120.400 0.449 0.000 2.183 67 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 67 D C 2.295 178.550 176.300 -0.076 0.000 0.969 67 D CA 1.087 55.248 54.000 0.269 0.000 0.842 67 D CB -0.515 40.469 40.800 0.306 0.000 0.957 67 D HN 0.445 nan 8.370 nan 0.000 0.484 68 A N 1.790 124.610 122.820 0.000 0.000 1.892 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 68 A C -0.170 177.297 177.584 -0.195 0.000 1.188 68 A CA 1.526 53.514 52.037 -0.082 0.000 0.631 68 A CB -1.556 17.447 19.000 0.005 0.000 0.822 68 A HN 0.206 nan 8.150 nan 0.000 0.447 69 P HA -0.074 nan 4.420 nan 0.000 0.218 69 P C 1.634 178.686 177.300 -0.414 0.000 1.149 69 P CA 1.796 64.710 63.100 -0.309 0.000 0.817 69 P CB -0.080 31.381 31.700 -0.399 0.000 0.785 70 A N -0.640 121.836 122.820 -0.572 0.000 1.897 70 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 70 A C 2.311 179.538 177.584 -0.595 0.000 1.181 70 A CA 1.400 53.000 52.037 -0.728 0.000 0.620 70 A CB -1.656 16.384 19.000 -1.600 0.000 0.821 70 A HN -0.013 nan 8.150 nan 0.000 0.443 71 V N 0.843 120.419 119.914 -0.564 0.000 2.252 71 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 71 V C 2.240 178.117 176.094 -0.362 0.000 1.056 71 V CA 2.548 64.568 62.300 -0.468 0.000 1.022 71 V CB -0.780 30.806 31.823 -0.394 0.000 0.641 71 V HN 0.510 nan 8.190 nan 0.000 0.445 72 D N -0.123 120.061 120.400 -0.361 0.000 2.117 72 D HA -0.067 4.572 4.640 -0.000 0.000 0.198 72 D C 2.223 178.362 176.300 -0.269 0.000 0.982 72 D CA 1.527 55.283 54.000 -0.407 0.000 0.828 72 D CB -0.398 40.262 40.800 -0.233 0.000 0.967 72 D HN 0.426 nan 8.370 nan 0.000 0.464 73 A N 0.233 122.896 122.820 -0.262 0.000 1.908 73 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 73 A C 2.069 179.649 177.584 -0.007 0.000 1.181 73 A CA 1.985 53.899 52.037 -0.205 0.000 0.627 73 A CB -0.859 17.993 19.000 -0.247 0.000 0.818 73 A HN 0.300 nan 8.150 nan 0.000 0.445 74 H N -2.705 116.267 119.070 -0.164 0.000 2.333 74 H HA -0.107 4.449 4.556 -0.000 0.000 0.302 74 H C 1.842 177.109 175.328 -0.103 0.000 1.075 74 H CA 2.062 58.031 56.048 -0.133 0.000 1.348 74 H CB -0.334 29.279 29.762 -0.248 0.000 1.393 74 H HN 0.570 nan 8.280 nan 0.000 0.509 75 Y N -0.591 119.569 120.300 -0.234 0.000 2.220 75 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 75 Y C 1.530 177.324 175.900 -0.177 0.000 1.129 75 Y CA 1.473 59.397 58.100 -0.293 0.000 1.161 75 Y CB -0.280 37.913 38.460 -0.444 0.000 0.997 75 Y HN 0.211 nan 8.280 nan 0.000 0.522 76 Y N -0.403 119.973 120.300 0.127 0.000 2.373 76 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 76 Y C 2.547 178.478 175.900 0.052 0.000 1.129 76 Y CA 0.407 58.560 58.100 0.087 0.000 1.226 76 Y CB -1.329 37.189 38.460 0.097 0.000 1.000 76 Y HN 0.232 nan 8.280 nan 0.000 0.549 77 A N 0.318 123.241 122.820 0.170 0.000 1.908 77 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 77 A C 2.657 180.298 177.584 0.095 0.000 1.181 77 A CA 1.961 54.086 52.037 0.147 0.000 0.627 77 A CB -1.415 17.655 19.000 0.116 0.000 0.818 77 A HN 0.453 nan 8.150 nan 0.000 0.445 78 G N -0.744 108.018 108.800 -0.064 0.000 2.402 78 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 78 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 78 G C 1.494 176.399 174.900 0.009 0.000 1.162 78 G CA 1.181 46.215 45.100 -0.111 0.000 0.777 78 G HN 0.332 nan 8.290 nan 0.000 0.539 79 V N 1.129 121.042 119.914 -0.002 0.000 2.343 79 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 79 V C 3.152 179.387 176.094 0.234 0.000 1.051 79 V CA 2.353 64.736 62.300 0.137 0.000 1.036 79 V CB -0.981 30.964 31.823 0.203 0.000 0.654 79 V HN 0.388 nan 8.190 nan 0.000 0.451 80 T N -0.852 113.840 114.554 0.229 0.000 2.746 80 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 80 T C 1.753 176.651 174.700 0.329 0.000 1.039 80 T CA 1.987 64.247 62.100 0.267 0.000 1.142 80 T CB -0.421 68.610 68.868 0.271 0.000 0.866 80 T HN 0.559 nan 8.240 nan 0.000 0.444 81 Y N 2.477 122.878 120.300 0.169 0.000 2.114 81 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 81 Y C 2.013 177.966 175.900 0.088 0.000 1.165 81 Y CA 1.700 59.875 58.100 0.124 0.000 1.148 81 Y CB -0.447 38.039 38.460 0.044 0.000 0.972 81 Y HN 0.127 nan 8.280 nan 0.000 0.504 82 D N -1.092 119.462 120.400 0.257 0.000 2.117 82 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 82 D C 1.932 178.182 176.300 -0.084 0.000 0.982 82 D CA 1.589 55.682 54.000 0.155 0.000 0.828 82 D CB -0.840 40.110 40.800 0.250 0.000 0.967 82 D HN 0.529 nan 8.370 nan 0.000 0.464 83 Y N 0.400 120.516 120.300 -0.306 0.000 2.097 83 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 83 Y C 2.079 177.615 175.900 -0.606 0.000 1.152 83 Y CA 1.663 59.283 58.100 -0.800 0.000 1.136 83 Y CB -0.636 37.366 38.460 -0.763 0.000 0.975 83 Y HN -0.040 nan 8.280 nan 0.000 0.498 84 Y N 0.614 120.697 120.300 -0.362 0.000 2.242 84 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 84 Y C 2.663 178.260 175.900 -0.505 0.000 1.137 84 Y CA 2.005 59.845 58.100 -0.433 0.000 1.181 84 Y CB -0.415 37.895 38.460 -0.251 0.000 0.989 84 Y HN 0.144 nan 8.280 nan 0.000 0.527 85 K N 0.105 120.290 120.400 -0.359 0.000 2.007 85 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 85 K C 1.619 178.046 176.600 -0.290 0.000 1.047 85 K CA 1.605 57.694 56.287 -0.329 0.000 0.937 85 K CB -0.073 32.222 32.500 -0.342 0.000 0.718 85 K HN 0.203 nan 8.250 nan 0.000 0.438 86 N N 0.277 118.797 118.700 -0.301 0.000 2.270 86 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 86 N C 1.734 177.017 175.510 -0.378 0.000 1.016 86 N CA 1.002 53.905 53.050 -0.245 0.000 0.870 86 N CB 0.095 38.518 38.487 -0.106 0.000 0.979 86 N HN 0.058 nan 8.380 nan 0.000 0.431 87 V N 0.146 119.642 119.914 -0.696 0.000 2.685 87 V HA -0.009 4.111 4.120 -0.000 0.000 0.244 87 V C 1.114 176.631 176.094 -0.961 0.000 1.054 87 V CA 1.045 62.789 62.300 -0.927 0.000 1.076 87 V CB -0.206 30.731 31.823 -1.477 0.000 0.725 87 V HN 0.324 nan 8.190 nan 0.000 0.467 88 H N -0.865 117.834 119.070 -0.618 0.000 2.893 88 H HA 0.277 4.833 4.556 -0.000 0.000 0.270 88 H C 0.877 175.968 175.328 -0.395 0.000 1.095 88 H CA 0.015 55.682 56.048 -0.636 0.000 1.186 88 H CB 0.068 29.119 29.762 -1.184 0.000 1.562 88 H HN 0.406 nan 8.280 nan 0.000 0.536 89 N N 1.554 120.115 118.700 -0.232 0.000 2.721 89 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 89 N C -0.197 175.245 175.510 -0.113 0.000 1.072 89 N CA 0.313 53.276 53.050 -0.145 0.000 0.710 89 N CB -0.788 37.646 38.487 -0.087 0.000 0.993 89 N HN 0.387 nan 8.380 nan 0.000 0.547 90 R N 0.665 121.078 120.500 -0.145 0.000 2.338 90 R HA 0.397 4.737 4.340 -0.000 0.000 0.317 90 R C -0.442 175.729 176.300 -0.216 0.000 0.968 90 R CA -0.661 55.373 56.100 -0.110 0.000 0.849 90 R CB 0.578 30.860 30.300 -0.031 0.000 1.128 90 R HN 0.215 nan 8.270 nan 0.000 0.448 91 L N 4.371 125.477 121.223 -0.195 0.000 2.270 91 L HA 0.233 4.573 4.340 -0.000 0.000 0.286 91 L C 0.463 177.195 176.870 -0.231 0.000 1.059 91 L CA -0.070 54.632 54.840 -0.231 0.000 0.839 91 L CB 0.935 42.936 42.059 -0.097 0.000 1.221 91 L HN 0.955 nan 8.230 nan 0.000 0.431 92 S N 1.921 117.428 115.700 -0.322 0.000 3.654 92 S HA -0.290 4.179 4.470 -0.000 0.000 0.640 92 S C 0.857 175.272 174.600 -0.308 0.000 2.223 92 S CA 1.102 59.193 58.200 -0.181 0.000 2.391 92 S CB -0.383 62.749 63.200 -0.114 0.000 0.328 92 S HN 0.716 nan 8.310 nan 0.000 1.790 93 Y N 0.830 120.979 120.300 -0.251 0.000 2.373 93 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 93 Y C 1.850 177.473 175.900 -0.462 0.000 1.129 93 Y CA 1.244 59.112 58.100 -0.386 0.000 1.226 93 Y CB -0.613 37.615 38.460 -0.387 0.000 1.000 93 Y HN 0.619 nan 8.280 nan 0.000 0.549 94 D N -0.401 119.511 120.400 -0.813 0.000 2.339 94 D HA 0.124 4.764 4.640 -0.000 0.000 0.217 94 D C 1.866 177.928 176.300 -0.396 0.000 1.050 94 D CA 0.523 54.012 54.000 -0.853 0.000 0.856 94 D CB -0.206 39.879 40.800 -1.191 0.000 0.922 94 D HN 0.532 nan 8.370 nan 0.000 0.518 95 G N 1.034 109.648 108.800 -0.309 0.000 2.189 95 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 95 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 95 G C 0.638 175.445 174.900 -0.155 0.000 0.975 95 G CA 0.449 45.441 45.100 -0.181 0.000 0.644 95 G HN 0.548 nan 8.290 nan 0.000 0.537 96 N N 0.409 118.990 118.700 -0.199 0.000 2.433 96 N HA 0.207 4.947 4.740 -0.000 0.000 0.270 96 N C 0.519 175.954 175.510 -0.125 0.000 1.354 96 N CA 0.317 53.288 53.050 -0.132 0.000 0.889 96 N CB -0.549 37.874 38.487 -0.107 0.000 1.285 96 N HN 0.434 nan 8.380 nan 0.000 0.503 97 N N -0.517 118.105 118.700 -0.131 0.000 2.776 97 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 97 N C -0.662 174.791 175.510 -0.095 0.000 1.111 97 N CA 0.322 53.347 53.050 -0.041 0.000 0.711 97 N CB -0.824 37.678 38.487 0.025 0.000 1.065 97 N HN 0.403 nan 8.380 nan 0.000 0.556 98 A N 0.467 123.118 122.820 -0.282 0.000 2.565 98 A HA 0.430 4.750 4.320 -0.000 0.000 0.237 98 A C 1.077 178.604 177.584 -0.095 0.000 1.053 98 A CA 0.592 52.451 52.037 -0.296 0.000 0.755 98 A CB 0.225 18.791 19.000 -0.724 0.000 0.980 98 A HN 0.574 nan 8.150 nan 0.000 0.506 99 A N 2.559 125.434 122.820 0.092 0.000 2.567 99 A HA 0.383 4.703 4.320 -0.000 0.000 0.240 99 A C 0.197 178.024 177.584 0.406 0.000 1.053 99 A CA 0.261 52.468 52.037 0.283 0.000 0.755 99 A CB -0.376 18.801 19.000 0.295 0.000 0.978 99 A HN 0.736 nan 8.150 nan 0.000 0.507 100 I N 3.457 124.294 120.570 0.444 0.000 2.304 100 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 100 I C 0.463 176.876 176.117 0.494 0.000 1.018 100 I CA -0.004 61.599 61.300 0.506 0.000 1.260 100 I CB 0.840 39.083 38.000 0.405 0.000 1.390 100 I HN 0.657 nan 8.210 nan 0.000 0.475 101 R N 4.515 125.285 120.500 0.451 0.000 2.514 101 R HA 0.700 5.039 4.340 -0.000 0.000 0.301 101 R C -0.979 175.519 176.300 0.329 0.000 0.962 101 R CA -0.686 55.675 56.100 0.436 0.000 0.882 101 R CB 2.202 32.677 30.300 0.292 0.000 1.143 101 R HN 0.504 nan 8.270 nan 0.000 0.452 102 S N 0.674 116.616 115.700 0.403 0.000 2.547 102 S HA 0.433 4.903 4.470 -0.000 0.000 0.281 102 S C -0.906 173.907 174.600 0.355 0.000 1.118 102 S CA -0.782 57.615 58.200 0.328 0.000 0.947 102 S CB 2.197 65.652 63.200 0.425 0.000 1.053 102 S HN 0.476 nan 8.310 nan 0.000 0.482 103 S N 1.765 117.586 115.700 0.202 0.000 2.482 103 S HA 0.761 5.230 4.470 -0.000 0.000 0.303 103 S C 0.028 174.781 174.600 0.255 0.000 1.091 103 S CA -0.774 57.569 58.200 0.237 0.000 1.057 103 S CB 1.422 64.683 63.200 0.102 0.000 1.031 103 S HN 0.703 nan 8.310 nan 0.000 0.485 104 V N -0.066 120.005 119.914 0.261 0.000 3.166 104 V HA 0.664 4.784 4.120 -0.000 0.000 0.317 104 V C 0.043 176.237 176.094 0.168 0.000 1.136 104 V CA -0.807 61.582 62.300 0.148 0.000 1.035 104 V CB 0.700 32.463 31.823 -0.100 0.000 1.110 104 V HN 0.990 nan 8.190 nan 0.000 0.450 105 H N -1.633 117.549 119.070 0.187 0.000 2.839 105 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 105 H C -0.469 174.997 175.328 0.229 0.000 1.224 105 H CA 1.167 57.306 56.048 0.152 0.000 1.144 105 H CB -1.765 27.924 29.762 -0.122 0.000 1.372 105 H HN 0.924 nan 8.280 nan 0.000 0.408 106 Y N 1.373 121.796 120.300 0.205 0.000 2.436 106 Y HA 0.310 4.860 4.550 0.000 0.000 0.336 106 Y C 1.168 177.153 175.900 0.142 0.000 1.049 106 Y CA 1.272 59.440 58.100 0.113 0.000 1.294 106 Y CB 0.561 39.025 38.460 0.007 0.000 1.179 106 Y HN 0.506 nan 8.280 nan 0.000 0.520 107 S N 3.605 119.103 115.700 -0.338 0.000 3.307 107 S HA -0.269 4.201 4.470 -0.000 0.000 0.634 107 S C -0.902 173.767 174.600 0.116 0.000 2.711 107 S CA 0.899 58.947 58.200 -0.254 0.000 2.940 107 S CB -0.664 62.222 63.200 -0.525 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.155 120.011 119.800 0.094 0.000 2.340 108 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 108 Q C 0.628 176.714 176.000 0.143 0.000 1.031 108 Q CA -0.102 55.755 55.803 0.090 0.000 0.804 108 Q CB 1.576 30.303 28.738 -0.020 0.000 1.286 108 Q HN 1.754 nan 8.270 nan 0.000 0.448 109 G N 1.863 110.757 108.800 0.157 0.000 2.283 109 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.280 109 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.280 109 G C -0.610 174.425 174.900 0.224 0.000 1.029 109 G CA 0.408 45.605 45.100 0.163 0.000 0.840 109 G HN 0.615 nan 8.290 nan 0.000 0.505 110 Y N 1.103 121.492 120.300 0.148 0.000 2.452 110 Y HA 0.437 4.987 4.550 -0.000 0.000 0.348 110 Y C 0.630 176.606 175.900 0.127 0.000 0.985 110 Y CA -1.335 56.864 58.100 0.164 0.000 1.214 110 Y CB 0.539 39.155 38.460 0.260 0.000 1.136 110 Y HN 0.118 nan 8.280 nan 0.000 0.523 111 N N 5.587 124.115 118.700 -0.285 0.000 2.843 111 N HA 0.044 4.783 4.740 -0.000 0.000 0.284 111 N C -0.932 174.190 175.510 -0.648 0.000 1.274 111 N CA 0.144 53.017 53.050 -0.294 0.000 1.045 111 N CB -0.552 37.951 38.487 0.026 0.000 1.370 111 N HN 0.648 nan 8.380 nan 0.000 0.525 112 N N -0.425 117.873 118.700 -0.670 0.000 3.046 112 N HA 0.644 5.384 4.740 -0.000 0.000 0.243 112 N C -2.007 173.464 175.510 -0.065 0.000 1.452 112 N CA -0.568 52.193 53.050 -0.482 0.000 0.882 112 N CB 1.420 39.582 38.487 -0.543 0.000 1.425 112 N HN 0.044 nan 8.380 nan 0.000 0.517 113 A N 0.534 123.378 122.820 0.040 0.000 2.549 113 A HA 0.829 5.149 4.320 -0.000 0.000 0.297 113 A C -1.758 175.905 177.584 0.131 0.000 1.061 113 A CA -0.525 51.521 52.037 0.015 0.000 0.690 113 A CB 0.582 19.573 19.000 -0.014 0.000 1.287 113 A HN 0.833 nan 8.150 nan 0.000 0.402 114 F N -1.344 118.510 119.950 -0.160 0.000 2.719 114 F HA 0.687 5.213 4.527 -0.001 0.000 0.309 114 F C -1.371 174.398 175.800 -0.052 0.000 1.138 114 F CA -1.315 56.652 58.000 -0.056 0.000 0.943 114 F CB 1.008 39.973 39.000 -0.058 0.000 1.304 114 F HN 0.793 nan 8.300 nan 0.000 0.445 115 W N 5.227 126.541 121.300 0.023 0.000 2.335 115 W HA 0.302 4.962 4.660 0.000 0.000 0.307 115 W C -0.458 176.086 176.519 0.041 0.000 1.117 115 W CA -0.575 56.728 57.345 -0.069 0.000 1.228 115 W CB 1.704 31.145 29.460 -0.031 0.000 1.240 115 W HN 0.851 nan 8.180 nan 0.000 0.468 116 N N 4.169 122.542 118.700 -0.545 0.000 2.276 116 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 116 N C 1.070 176.292 175.510 -0.480 0.000 1.127 116 N CA 0.573 53.453 53.050 -0.284 0.000 0.834 116 N CB 0.285 38.688 38.487 -0.140 0.000 1.014 116 N HN 0.783 nan 8.380 nan 0.000 0.491 117 G N -0.894 107.382 108.800 -0.873 0.000 2.254 117 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.225 117 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.225 117 G C 0.771 175.361 174.900 -0.515 0.000 1.003 117 G CA 0.375 45.225 45.100 -0.417 0.000 0.622 117 G HN 0.459 nan 8.290 nan 0.000 0.507 118 S N -0.017 115.095 115.700 -0.981 0.000 2.651 118 S HA 0.434 4.904 4.470 -0.000 0.000 0.259 118 S C 0.186 174.220 174.600 -0.944 0.000 1.073 118 S CA 0.815 58.618 58.200 -0.661 0.000 1.090 118 S CB 1.069 64.068 63.200 -0.335 0.000 1.042 118 S HN 1.158 nan 8.310 nan 0.000 0.581 119 E N 0.048 119.392 120.200 -1.427 0.000 2.429 119 E HA 0.485 4.835 4.350 -0.000 0.000 0.280 119 E C -1.448 174.793 176.600 -0.598 0.000 1.068 119 E CA -1.051 54.902 56.400 -0.745 0.000 0.837 119 E CB 0.570 30.044 29.700 -0.377 0.000 1.357 119 E HN -0.166 nan 8.360 nan 0.000 0.455 120 M N 1.340 120.863 119.600 -0.129 0.000 2.274 120 M HA 0.447 4.927 4.480 -0.000 0.000 0.344 120 M C -0.739 175.266 176.300 -0.492 0.000 1.161 120 M CA -0.857 54.321 55.300 -0.203 0.000 1.126 120 M CB 1.231 33.830 32.600 -0.003 0.000 1.522 120 M HN 0.522 nan 8.290 nan 0.000 0.461 121 V N 3.976 123.355 119.914 -0.890 0.000 2.623 121 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 121 V C -1.514 174.046 176.094 -0.891 0.000 1.054 121 V CA -0.794 60.930 62.300 -0.959 0.000 0.882 121 V CB 1.769 32.601 31.823 -1.650 0.000 1.002 121 V HN 0.707 nan 8.190 nan 0.000 0.424 122 Y N 1.994 122.188 120.300 -0.178 0.000 2.350 122 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 122 Y C 0.899 176.889 175.900 0.150 0.000 0.961 122 Y CA -0.525 57.567 58.100 -0.013 0.000 1.100 122 Y CB 2.108 40.564 38.460 -0.007 0.000 1.179 122 Y HN 0.761 nan 8.280 nan 0.000 0.454 123 G N 0.998 110.056 108.800 0.429 0.000 2.599 123 G HA2 0.087 4.046 3.960 -0.000 0.000 0.264 123 G HA3 0.087 4.046 3.960 -0.000 0.000 0.264 123 G C 0.113 175.197 174.900 0.307 0.000 1.200 123 G CA -0.455 44.951 45.100 0.509 0.000 0.896 123 G HN 0.699 nan 8.290 nan 0.000 0.536 124 D N -0.154 120.434 120.400 0.314 0.000 2.349 124 D HA 0.204 4.844 4.640 -0.000 0.000 0.215 124 D C 1.684 178.114 176.300 0.216 0.000 1.016 124 D CA 1.179 55.329 54.000 0.251 0.000 0.870 124 D CB 0.120 41.127 40.800 0.344 0.000 0.917 124 D HN 0.873 nan 8.370 nan 0.000 0.524 125 G N 2.232 111.154 108.800 0.202 0.000 2.888 125 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.441 125 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.441 125 G C 0.162 175.173 174.900 0.185 0.000 1.461 125 G CA 0.125 45.349 45.100 0.208 0.000 0.897 125 G HN 0.234 nan 8.290 nan 0.000 0.547 126 D N -0.836 119.663 120.400 0.165 0.000 2.363 126 D HA 0.408 5.048 4.640 -0.000 0.000 0.214 126 D C 1.816 178.168 176.300 0.086 0.000 1.093 126 D CA 1.019 55.087 54.000 0.113 0.000 0.837 126 D CB -0.076 40.780 40.800 0.093 0.000 0.948 126 D HN 2.158 nan 8.370 nan 0.000 0.507 127 G N 0.017 108.875 108.800 0.098 0.000 2.205 127 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.261 127 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.261 127 G C 0.865 175.777 174.900 0.019 0.000 0.980 127 G CA 0.630 45.769 45.100 0.065 0.000 0.632 127 G HN 0.474 nan 8.290 nan 0.000 0.533 128 Q N -1.471 118.329 119.800 0.001 0.000 2.652 128 Q HA 0.119 4.459 4.340 -0.000 0.000 0.211 128 Q C 2.578 178.489 176.000 -0.149 0.000 0.858 128 Q CA 0.894 56.663 55.803 -0.057 0.000 0.895 128 Q CB 0.186 28.902 28.738 -0.036 0.000 1.194 128 Q HN 0.401 nan 8.270 nan 0.000 0.645 129 T N 0.299 114.774 114.554 -0.131 0.000 2.812 129 T HA 0.051 4.401 4.350 -0.000 0.000 0.264 129 T C -0.149 174.274 174.700 -0.462 0.000 1.042 129 T CA 1.068 62.987 62.100 -0.302 0.000 1.140 129 T CB 0.046 68.875 68.868 -0.066 0.000 0.870 129 T HN 0.000 nan 8.240 nan 0.000 0.445 130 F N -0.111 119.807 119.950 -0.052 0.000 2.601 130 F HA 0.540 5.067 4.527 -0.000 0.000 0.309 130 F C -0.166 175.651 175.800 0.027 0.000 1.089 130 F CA -1.854 56.154 58.000 0.013 0.000 0.940 130 F CB 1.521 40.559 39.000 0.062 0.000 1.273 130 F HN -0.034 nan 8.300 nan 0.000 0.450 131 I N -0.290 120.433 120.570 0.255 0.000 3.210 131 I HA 0.676 4.846 4.170 -0.000 0.000 0.316 131 I C -2.620 173.624 176.117 0.212 0.000 1.067 131 I CA -2.880 58.532 61.300 0.188 0.000 1.047 131 I CB 1.026 39.098 38.000 0.120 0.000 1.352 131 I HN 0.239 nan 8.210 nan 0.000 0.565 132 P HA 0.016 nan 4.420 nan 0.000 0.260 132 P C 0.226 177.584 177.300 0.096 0.000 1.172 132 P CA 0.331 63.496 63.100 0.109 0.000 0.760 132 P CB 0.389 32.115 31.700 0.044 0.000 0.773 133 L N 3.097 124.384 121.223 0.106 0.000 2.291 133 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 133 L C 2.147 179.072 176.870 0.091 0.000 1.120 133 L CA 1.698 56.612 54.840 0.123 0.000 0.799 133 L CB -0.825 41.285 42.059 0.086 0.000 0.925 133 L HN 0.375 nan 8.230 nan 0.000 0.446 134 S N -1.234 114.391 115.700 -0.124 0.000 2.555 134 S HA -0.035 4.434 4.470 -0.000 0.000 0.230 134 S C 2.003 176.593 174.600 -0.018 0.000 0.978 134 S CA 0.538 58.518 58.200 -0.367 0.000 0.934 134 S CB -0.708 62.005 63.200 -0.812 0.000 0.766 134 S HN 0.391 nan 8.310 nan 0.000 0.533 135 G N 1.118 109.942 108.800 0.041 0.000 2.625 135 G HA2 0.316 4.276 3.960 -0.000 0.000 0.214 135 G HA3 0.316 4.276 3.960 -0.000 0.000 0.214 135 G C 0.523 175.489 174.900 0.110 0.000 1.132 135 G CA 0.215 45.392 45.100 0.128 0.000 0.782 135 G HN 0.701 nan 8.290 nan 0.000 0.538 136 G N -0.140 108.679 108.800 0.032 0.000 2.415 136 G HA2 0.435 4.395 3.960 -0.000 0.000 0.317 136 G HA3 0.435 4.395 3.960 -0.000 0.000 0.317 136 G C 0.682 175.445 174.900 -0.229 0.000 1.152 136 G CA -0.684 44.373 45.100 -0.073 0.000 0.956 136 G HN 0.131 nan 8.290 nan 0.000 0.458 137 I N 2.020 122.269 120.570 -0.536 0.000 2.264 137 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 137 I C 2.353 178.336 176.117 -0.223 0.000 1.111 137 I CA 1.949 62.872 61.300 -0.628 0.000 1.382 137 I CB 0.220 37.752 38.000 -0.780 0.000 1.060 137 I HN 0.601 nan 8.210 nan 0.000 0.418 138 D N 0.222 120.526 120.400 -0.160 0.000 2.178 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 138 D C 2.031 178.356 176.300 0.041 0.000 0.974 138 D CA 1.374 55.337 54.000 -0.061 0.000 0.841 138 D CB -0.954 39.800 40.800 -0.077 0.000 0.953 138 D HN 0.306 nan 8.370 nan 0.000 0.478 139 V N 0.641 120.579 119.914 0.040 0.000 2.307 139 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 139 V C 2.838 179.058 176.094 0.212 0.000 1.045 139 V CA 1.344 63.707 62.300 0.105 0.000 1.024 139 V CB -0.470 31.421 31.823 0.114 0.000 0.651 139 V HN 0.138 nan 8.190 nan 0.000 0.449 140 V N 0.507 120.548 119.914 0.211 0.000 2.255 140 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 140 V C 2.738 178.975 176.094 0.237 0.000 1.051 140 V CA 2.263 64.746 62.300 0.304 0.000 1.018 140 V CB -1.232 30.748 31.823 0.261 0.000 0.641 140 V HN 0.558 nan 8.190 nan 0.000 0.445 141 A N -0.831 122.084 122.820 0.159 0.000 1.933 141 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 141 A C 2.072 179.753 177.584 0.162 0.000 1.175 141 A CA 2.155 54.281 52.037 0.149 0.000 0.628 141 A CB -0.902 18.135 19.000 0.062 0.000 0.814 141 A HN 0.805 nan 8.150 nan 0.000 0.444 142 H N -0.394 118.713 119.070 0.062 0.000 2.289 142 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 142 H C 1.989 177.314 175.328 -0.005 0.000 1.091 142 H CA 2.020 58.085 56.048 0.029 0.000 1.274 142 H CB 0.124 29.921 29.762 0.058 0.000 1.364 142 H HN 0.380 nan 8.280 nan 0.000 0.490 143 E N 0.460 120.867 120.200 0.345 0.000 2.072 143 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 143 E C 2.597 179.263 176.600 0.109 0.000 0.982 143 E CA 0.702 57.308 56.400 0.342 0.000 0.803 143 E CB -0.203 29.674 29.700 0.294 0.000 0.755 143 E HN 0.549 nan 8.360 nan 0.000 0.453 144 L N 0.856 122.110 121.223 0.052 0.000 2.131 144 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 144 L C 2.403 179.114 176.870 -0.264 0.000 1.092 144 L CA 1.236 55.997 54.840 -0.131 0.000 0.759 144 L CB -0.550 41.528 42.059 0.032 0.000 0.903 144 L HN 0.104 nan 8.230 nan 0.000 0.435 145 T N -2.131 112.342 114.554 -0.135 0.000 2.833 145 T HA -0.187 4.162 4.350 -0.000 0.000 0.269 145 T C 1.763 176.298 174.700 -0.275 0.000 1.054 145 T CA 0.990 62.987 62.100 -0.170 0.000 1.135 145 T CB -0.325 68.536 68.868 -0.012 0.000 0.869 145 T HN 0.350 nan 8.240 nan 0.000 0.466 146 H N 1.097 120.031 119.070 -0.226 0.000 2.387 146 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 146 H C 2.593 177.627 175.328 -0.490 0.000 1.099 146 H CA 1.383 57.278 56.048 -0.255 0.000 1.315 146 H CB -0.595 29.078 29.762 -0.149 0.000 1.380 146 H HN 0.425 nan 8.280 nan 0.000 0.513 147 A N 0.595 122.899 122.820 -0.860 0.000 1.902 147 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 147 A C 2.884 180.266 177.584 -0.336 0.000 1.181 147 A CA 1.584 52.937 52.037 -1.141 0.000 0.623 147 A CB -0.860 16.887 19.000 -2.089 0.000 0.818 147 A HN 0.213 nan 8.150 nan 0.000 0.443 148 V N -0.172 119.552 119.914 -0.317 0.000 2.287 148 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 148 V C 2.765 178.811 176.094 -0.079 0.000 1.053 148 V CA 2.594 64.772 62.300 -0.203 0.000 1.027 148 V CB -1.384 30.196 31.823 -0.405 0.000 0.646 148 V HN 0.614 nan 8.190 nan 0.000 0.447 149 T N -0.359 114.148 114.554 -0.079 0.000 2.684 149 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 149 T C 1.641 176.352 174.700 0.018 0.000 1.036 149 T CA 1.783 63.879 62.100 -0.006 0.000 1.148 149 T CB -0.467 68.430 68.868 0.048 0.000 0.863 149 T HN 0.484 nan 8.240 nan 0.000 0.436 150 D N 0.161 120.566 120.400 0.008 0.000 2.149 150 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 150 D C 1.466 177.715 176.300 -0.084 0.000 0.990 150 D CA 1.141 55.131 54.000 -0.018 0.000 0.839 150 D CB -0.313 40.487 40.800 -0.001 0.000 0.948 150 D HN 0.496 nan 8.370 nan 0.000 0.460 151 Y N -0.045 120.254 120.300 -0.001 0.000 2.511 151 Y HA 0.018 4.568 4.550 -0.000 0.000 0.279 151 Y C 2.054 177.939 175.900 -0.026 0.000 1.157 151 Y CA 0.790 58.897 58.100 0.012 0.000 1.300 151 Y CB 0.299 38.780 38.460 0.036 0.000 1.052 151 Y HN 0.051 nan 8.280 nan 0.000 0.529 152 T N -4.725 109.870 114.554 0.069 0.000 3.066 152 T HA 0.341 4.691 4.350 -0.000 0.000 0.176 152 T C 2.102 176.791 174.700 -0.019 0.000 0.826 152 T CA 0.365 62.462 62.100 -0.005 0.000 1.280 152 T CB -0.718 68.105 68.868 -0.075 0.000 2.214 152 T HN -0.102 nan 8.240 nan 0.000 0.399 153 A N 1.080 123.886 122.820 -0.022 0.000 1.933 153 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 153 A C 2.202 179.793 177.584 0.013 0.000 1.175 153 A CA 1.849 53.884 52.037 -0.003 0.000 0.628 153 A CB -1.749 17.262 19.000 0.019 0.000 0.814 153 A HN 2.080 nan 8.150 nan 0.000 0.444 154 G N -1.305 107.507 108.800 0.019 0.000 2.221 154 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.265 154 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.265 154 G C 0.031 174.963 174.900 0.053 0.000 1.041 154 G CA 0.238 45.351 45.100 0.022 0.000 0.807 154 G HN 0.542 nan 8.290 nan 0.000 0.502 155 L N -0.020 121.252 121.223 0.082 0.000 2.628 155 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 155 L C 1.466 178.418 176.870 0.136 0.000 1.209 155 L CA -0.054 54.852 54.840 0.111 0.000 0.930 155 L CB 0.252 42.396 42.059 0.142 0.000 1.183 155 L HN 0.219 nan 8.230 nan 0.000 0.492 156 I N 3.807 124.444 120.570 0.112 0.000 2.710 156 I HA -0.174 3.996 4.170 -0.000 0.000 0.286 156 I C 0.242 176.462 176.117 0.172 0.000 1.181 156 I CA 0.346 61.720 61.300 0.123 0.000 1.430 156 I CB 0.093 38.140 38.000 0.078 0.000 1.367 156 I HN 0.402 nan 8.210 nan 0.000 0.577 157 Y N 6.493 126.814 120.300 0.035 0.000 2.724 157 Y HA 0.296 4.845 4.550 -0.000 0.000 0.354 157 Y C 0.090 176.010 175.900 0.032 0.000 1.270 157 Y CA 0.059 58.178 58.100 0.032 0.000 1.902 157 Y CB -0.367 38.098 38.460 0.009 0.000 1.981 157 Y HN 0.556 nan 8.280 nan 0.000 0.428 158 Q N 2.113 121.869 119.800 -0.072 0.000 2.503 158 Q HA 0.309 4.649 4.340 -0.000 0.000 0.268 158 Q C -0.279 175.684 176.000 -0.061 0.000 0.982 158 Q CA -0.574 55.185 55.803 -0.073 0.000 0.907 158 Q CB 0.853 29.590 28.738 -0.000 0.000 1.467 158 Q HN 0.472 nan 8.270 nan 0.000 0.394 159 N N 1.156 119.818 118.700 -0.064 0.000 1.175 159 N HA -0.305 4.435 4.740 -0.000 0.000 0.114 159 N C 0.365 175.833 175.510 -0.071 0.000 0.804 159 N CA 1.609 54.618 53.050 -0.068 0.000 0.858 159 N CB -0.734 37.712 38.487 -0.068 0.000 1.032 159 N HN 0.838 nan 8.380 nan 0.000 0.617 160 E N 0.419 120.549 120.200 -0.116 0.000 2.072 160 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 160 E C 1.981 178.664 176.600 0.137 0.000 0.985 160 E CA 1.699 58.003 56.400 -0.160 0.000 0.801 160 E CB -0.160 29.319 29.700 -0.370 0.000 0.750 160 E HN 0.619 nan 8.360 nan 0.000 0.452 161 S N 0.188 115.946 115.700 0.097 0.000 2.382 161 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 161 S C 2.187 176.872 174.600 0.141 0.000 1.027 161 S CA 1.079 59.364 58.200 0.141 0.000 0.991 161 S CB -0.601 62.657 63.200 0.097 0.000 0.823 161 S HN 0.294 nan 8.310 nan 0.000 0.469 162 G N 1.360 110.194 108.800 0.057 0.000 2.422 162 G HA2 0.102 4.062 3.960 -0.000 0.000 0.218 162 G HA3 0.102 4.062 3.960 -0.000 0.000 0.218 162 G C 1.656 176.543 174.900 -0.023 0.000 1.146 162 G CA 0.738 45.801 45.100 -0.061 0.000 0.769 162 G HN 0.797 nan 8.290 nan 0.000 0.547 163 A N 0.572 123.452 122.820 0.099 0.000 1.968 163 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 163 A C 2.358 180.104 177.584 0.269 0.000 1.169 163 A CA 0.988 53.151 52.037 0.210 0.000 0.638 163 A CB -0.259 18.976 19.000 0.393 0.000 0.812 163 A HN 0.380 nan 8.150 nan 0.000 0.446 164 I N -0.007 120.762 120.570 0.332 0.000 2.179 164 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 164 I C 2.514 178.759 176.117 0.213 0.000 1.088 164 I CA 1.413 62.863 61.300 0.249 0.000 1.357 164 I CB -0.505 37.652 38.000 0.261 0.000 1.051 164 I HN 0.376 nan 8.210 nan 0.000 0.409 165 N N 1.105 119.940 118.700 0.225 0.000 2.036 165 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 165 N C 1.781 177.447 175.510 0.260 0.000 1.037 165 N CA 1.728 54.938 53.050 0.267 0.000 0.855 165 N CB -0.132 38.583 38.487 0.379 0.000 1.033 165 N HN 0.257 nan 8.380 nan 0.000 0.423 166 E N 0.667 121.030 120.200 0.272 0.000 2.058 166 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 166 E C 1.909 178.582 176.600 0.121 0.000 0.997 166 E CA 1.205 57.740 56.400 0.225 0.000 0.801 166 E CB -0.577 29.203 29.700 0.135 0.000 0.746 166 E HN 0.485 nan 8.360 nan 0.000 0.450 167 A N 1.589 124.484 122.820 0.125 0.000 1.908 167 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 167 A C 2.254 179.869 177.584 0.053 0.000 1.181 167 A CA 1.216 53.305 52.037 0.087 0.000 0.627 167 A CB -0.545 18.500 19.000 0.076 0.000 0.818 167 A HN 0.161 nan 8.150 nan 0.000 0.445 168 I N 0.083 120.720 120.570 0.112 0.000 2.194 168 I HA -0.211 3.958 4.170 -0.000 0.000 0.246 168 I C 2.624 178.813 176.117 0.120 0.000 1.093 168 I CA 1.868 63.279 61.300 0.185 0.000 1.355 168 I CB -1.364 36.800 38.000 0.274 0.000 1.046 168 I HN 0.250 nan 8.210 nan 0.000 0.413 169 S N 0.444 116.070 115.700 -0.123 0.000 2.368 169 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 169 S C 1.572 176.033 174.600 -0.233 0.000 1.030 169 S CA 1.271 59.217 58.200 -0.422 0.000 0.999 169 S CB -0.178 62.240 63.200 -1.304 0.000 0.844 169 S HN 0.422 nan 8.310 nan 0.000 0.459 170 D N 1.219 121.587 120.400 -0.054 0.000 2.144 170 D HA -0.021 4.618 4.640 -0.000 0.000 0.199 170 D C 1.801 178.108 176.300 0.010 0.000 0.984 170 D CA 0.784 54.860 54.000 0.127 0.000 0.834 170 D CB -0.288 40.607 40.800 0.158 0.000 0.955 170 D HN 0.361 nan 8.370 nan 0.000 0.465 171 I N -0.191 120.327 120.570 -0.086 0.000 2.163 171 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 171 I C 1.978 177.890 176.117 -0.342 0.000 1.081 171 I CA 0.890 62.030 61.300 -0.265 0.000 1.353 171 I CB -0.163 37.531 38.000 -0.509 0.000 1.054 171 I HN -0.108 nan 8.210 nan 0.000 0.407 172 F N 0.669 120.592 119.950 -0.045 0.000 2.325 172 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 172 F C 2.465 178.165 175.800 -0.168 0.000 1.090 172 F CA 1.093 59.044 58.000 -0.081 0.000 1.392 172 F CB -1.218 37.824 39.000 0.069 0.000 1.053 172 F HN -0.002 nan 8.300 nan 0.000 0.521 173 G N -0.719 108.111 108.800 0.051 0.000 2.418 173 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 173 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 173 G C 1.763 176.609 174.900 -0.090 0.000 1.158 173 G CA 1.533 46.638 45.100 0.008 0.000 0.771 173 G HN 0.279 nan 8.290 nan 0.000 0.545 174 T N 1.361 115.848 114.554 -0.112 0.000 2.746 174 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 174 T C 2.431 177.041 174.700 -0.151 0.000 1.039 174 T CA 0.897 62.887 62.100 -0.183 0.000 1.142 174 T CB -0.206 68.521 68.868 -0.235 0.000 0.866 174 T HN 0.155 nan 8.240 nan 0.000 0.444 175 L N 0.747 121.850 121.223 -0.200 0.000 2.131 175 L HA -0.063 4.276 4.340 -0.000 0.000 0.210 175 L C 2.607 179.294 176.870 -0.305 0.000 1.092 175 L CA 0.697 55.426 54.840 -0.184 0.000 0.759 175 L CB -0.678 41.273 42.059 -0.180 0.000 0.903 175 L HN 0.149 nan 8.230 nan 0.000 0.435 176 V N -0.120 119.504 119.914 -0.483 0.000 2.358 176 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 176 V C 2.474 178.490 176.094 -0.131 0.000 1.047 176 V CA 1.895 63.937 62.300 -0.429 0.000 1.035 176 V CB -0.419 31.187 31.823 -0.362 0.000 0.658 176 V HN 0.482 nan 8.190 nan 0.000 0.452 177 E N -0.328 119.767 120.200 -0.176 0.000 2.097 177 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 177 E C 2.062 178.520 176.600 -0.237 0.000 1.000 177 E CA 1.788 58.049 56.400 -0.232 0.000 0.804 177 E CB -0.175 29.321 29.700 -0.339 0.000 0.740 177 E HN 0.594 nan 8.360 nan 0.000 0.454 178 F N -0.660 119.189 119.950 -0.168 0.000 2.186 178 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 178 F C 2.222 178.011 175.800 -0.019 0.000 1.090 178 F CA 1.331 59.261 58.000 -0.118 0.000 1.307 178 F CB -0.576 38.328 39.000 -0.160 0.000 1.019 178 F HN 0.170 nan 8.300 nan 0.000 0.489 179 Y N 0.597 120.937 120.300 0.065 0.000 2.181 179 Y HA -0.203 4.346 4.550 -0.000 0.000 0.288 179 Y C 2.289 178.217 175.900 0.047 0.000 1.146 179 Y CA 1.355 59.499 58.100 0.073 0.000 1.164 179 Y CB -0.621 37.905 38.460 0.110 0.000 0.982 179 Y HN -0.025 nan 8.280 nan 0.000 0.515 180 A N -0.041 122.790 122.820 0.018 0.000 2.014 180 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 180 A C 1.352 178.895 177.584 -0.068 0.000 1.163 180 A CA 1.113 53.122 52.037 -0.047 0.000 0.652 180 A CB -0.561 18.468 19.000 0.048 0.000 0.808 180 A HN 0.676 nan 8.150 nan 0.000 0.449 181 N N -1.711 116.947 118.700 -0.071 0.000 2.829 181 N HA -0.137 4.602 4.740 -0.000 0.000 0.250 181 N C -0.752 174.711 175.510 -0.077 0.000 1.090 181 N CA 1.164 54.174 53.050 -0.068 0.000 0.781 181 N CB -1.558 36.903 38.487 -0.043 0.000 1.124 181 N HN 0.602 nan 8.380 nan 0.000 0.559 182 K N 1.047 121.392 120.400 -0.093 0.000 2.281 182 K HA 0.244 4.563 4.320 -0.000 0.000 0.272 182 K C 0.005 176.528 176.600 -0.128 0.000 1.048 182 K CA -0.687 55.552 56.287 -0.079 0.000 0.898 182 K CB 0.529 33.007 32.500 -0.037 0.000 1.128 182 K HN 0.197 nan 8.250 nan 0.000 0.460 183 N N 2.289 120.921 118.700 -0.114 0.000 2.686 183 N HA -0.136 4.604 4.740 -0.000 0.000 0.261 183 N C -2.465 172.899 175.510 -0.243 0.000 1.001 183 N CA 0.504 53.474 53.050 -0.132 0.000 0.764 183 N CB -1.108 37.326 38.487 -0.088 0.000 0.898 183 N HN 0.477 nan 8.380 nan 0.000 0.544 184 P HA 0.296 nan 4.420 nan 0.000 0.274 184 P C -0.059 176.822 177.300 -0.699 0.000 1.237 184 P CA 0.241 62.857 63.100 -0.806 0.000 0.793 184 P CB 0.895 31.723 31.700 -1.453 0.000 0.977 185 D N -0.989 118.974 120.400 -0.728 0.000 2.779 185 D HA 0.232 4.872 4.640 -0.000 0.000 0.331 185 D C -1.108 175.042 176.300 -0.250 0.000 1.331 185 D CA -0.592 53.257 54.000 -0.253 0.000 0.866 185 D CB -0.199 40.559 40.800 -0.070 0.000 1.409 185 D HN 0.248 nan 8.370 nan 0.000 0.486 186 W N 0.209 121.588 121.300 0.132 0.000 3.102 186 W HA 0.328 4.987 4.660 -0.000 0.000 0.401 186 W C -0.016 176.531 176.519 0.047 0.000 1.070 186 W CA -0.395 57.035 57.345 0.142 0.000 1.921 186 W CB 0.571 30.138 29.460 0.179 0.000 1.118 186 W HN 0.075 nan 8.180 nan 0.000 0.647 187 E N 0.809 121.094 120.200 0.142 0.000 2.232 187 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 187 E C -0.257 176.348 176.600 0.008 0.000 1.001 187 E CA -0.813 55.638 56.400 0.085 0.000 0.870 187 E CB 2.289 32.035 29.700 0.077 0.000 1.175 187 E HN -0.234 nan 8.360 nan 0.000 0.407 188 I N 0.778 121.332 120.570 -0.026 0.000 2.355 188 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 188 I C 1.010 177.067 176.117 -0.100 0.000 0.999 188 I CA -0.199 61.072 61.300 -0.049 0.000 1.163 188 I CB 0.253 38.240 38.000 -0.022 0.000 1.316 188 I HN 0.866 nan 8.210 nan 0.000 0.454 189 G N 5.338 114.108 108.800 -0.051 0.000 2.141 189 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 189 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 189 G C 0.926 175.841 174.900 0.025 0.000 0.982 189 G CA 0.401 45.507 45.100 0.010 0.000 0.662 189 G HN 0.705 nan 8.290 nan 0.000 0.527 190 E N 0.900 121.092 120.200 -0.013 0.000 2.153 190 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 190 E C 1.310 177.939 176.600 0.047 0.000 0.988 190 E CA 1.567 57.980 56.400 0.022 0.000 0.811 190 E CB -0.379 29.326 29.700 0.008 0.000 0.746 190 E HN 0.406 nan 8.360 nan 0.000 0.466 191 D N 0.926 121.343 120.400 0.028 0.000 2.269 191 D HA -0.072 4.567 4.640 -0.000 0.000 0.208 191 D C 1.912 178.253 176.300 0.068 0.000 0.963 191 D CA 1.643 55.661 54.000 0.029 0.000 0.864 191 D CB 0.392 41.192 40.800 -0.000 0.000 0.936 191 D HN 0.352 nan 8.370 nan 0.000 0.505 192 V N -2.787 117.201 119.914 0.124 0.000 3.556 192 V HA 0.224 4.344 4.120 -0.000 0.000 0.287 192 V C 0.216 176.414 176.094 0.173 0.000 1.422 192 V CA -0.619 61.795 62.300 0.190 0.000 1.038 192 V CB -0.739 31.256 31.823 0.287 0.000 0.850 192 V HN -0.107 nan 8.190 nan 0.000 0.437 193 Y N 3.697 123.922 120.300 -0.124 0.000 2.313 193 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 193 Y C 1.153 176.884 175.900 -0.282 0.000 1.071 193 Y CA 0.207 58.045 58.100 -0.437 0.000 1.169 193 Y CB 0.628 38.839 38.460 -0.416 0.000 1.192 193 Y HN 0.598 nan 8.280 nan 0.000 0.487 194 T N 5.078 119.163 114.554 -0.781 0.000 3.177 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.439 194 T C -1.837 172.713 174.700 -0.250 0.000 0.771 194 T CA 0.075 61.835 62.100 -0.566 0.000 2.254 194 T CB -1.219 67.235 68.868 -0.690 0.000 1.667 194 T HN 0.671 nan 8.240 nan 0.000 0.619 195 P HA -0.066 nan 4.420 nan 0.000 0.222 195 P C 1.700 178.962 177.300 -0.065 0.000 1.142 195 P CA 1.531 64.587 63.100 -0.074 0.000 0.788 195 P CB -0.526 31.151 31.700 -0.038 0.000 0.767 196 G N -0.965 107.782 108.800 -0.087 0.000 2.777 196 G HA2 0.113 4.072 3.960 -0.000 0.000 0.211 196 G HA3 0.113 4.072 3.960 -0.000 0.000 0.211 196 G C 0.630 175.498 174.900 -0.054 0.000 1.149 196 G CA 0.008 45.070 45.100 -0.062 0.000 0.785 196 G HN 0.257 nan 8.290 nan 0.000 0.536 197 I N 0.895 121.424 120.570 -0.067 0.000 2.418 197 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 197 I C -0.243 175.867 176.117 -0.012 0.000 1.008 197 I CA -0.525 60.751 61.300 -0.039 0.000 1.104 197 I CB 2.265 40.236 38.000 -0.047 0.000 1.264 197 I HN -0.199 nan 8.210 nan 0.000 0.438 198 S N 3.583 119.285 115.700 0.004 0.000 2.564 198 S HA 0.395 4.865 4.470 -0.000 0.000 0.278 198 S C 1.095 175.718 174.600 0.039 0.000 1.333 198 S CA 0.754 58.964 58.200 0.017 0.000 1.048 198 S CB 1.028 64.236 63.200 0.012 0.000 0.900 198 S HN 1.094 nan 8.310 nan 0.000 0.505 199 G N 2.655 111.484 108.800 0.048 0.000 2.168 199 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.263 199 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.263 199 G C -0.188 174.782 174.900 0.117 0.000 0.977 199 G CA 0.438 45.578 45.100 0.067 0.000 0.659 199 G HN 0.806 nan 8.290 nan 0.000 0.533 200 D N 0.097 120.588 120.400 0.151 0.000 2.437 200 D HA 0.788 5.428 4.640 -0.000 0.000 0.259 200 D C 0.508 176.913 176.300 0.174 0.000 1.118 200 D CA 0.124 54.276 54.000 0.253 0.000 1.017 200 D CB 1.477 42.460 40.800 0.305 0.000 1.120 200 D HN 0.976 nan 8.370 nan 0.000 0.541 201 S N -1.085 114.573 115.700 -0.071 0.000 2.757 201 S HA 0.271 4.741 4.470 -0.000 0.000 0.285 201 S C 0.256 174.101 174.600 -1.259 0.000 1.196 201 S CA -0.774 57.124 58.200 -0.503 0.000 0.856 201 S CB 0.609 63.655 63.200 -0.257 0.000 1.212 201 S HN 0.237 nan 8.310 nan 0.000 0.516 202 L N 0.645 121.213 121.223 -1.093 0.000 2.095 202 L HA 0.460 4.800 4.340 -0.000 0.000 0.204 202 L C 0.991 177.394 176.870 -0.779 0.000 1.080 202 L CA 1.619 55.888 54.840 -0.952 0.000 0.759 202 L CB -0.756 41.002 42.059 -0.502 0.000 0.914 202 L HN 0.683 nan 8.230 nan 0.000 0.439 203 R N -2.103 118.069 120.500 -0.546 0.000 2.680 203 R HA 0.418 4.758 4.340 -0.000 0.000 0.269 203 R C -1.179 175.162 176.300 0.069 0.000 1.026 203 R CA -0.421 55.584 56.100 -0.159 0.000 0.889 203 R CB 2.062 32.349 30.300 -0.021 0.000 1.241 203 R HN -0.065 nan 8.270 nan 0.000 0.463 204 S N 1.603 117.464 115.700 0.269 0.000 2.502 204 S HA 0.350 4.819 4.470 -0.000 0.000 0.304 204 S C 0.633 175.296 174.600 0.104 0.000 1.097 204 S CA -0.618 57.702 58.200 0.200 0.000 1.045 204 S CB 1.397 64.709 63.200 0.187 0.000 1.019 204 S HN 0.664 nan 8.310 nan 0.000 0.481 205 M N 2.938 122.603 119.600 0.108 0.000 2.357 205 M HA 0.008 4.488 4.480 -0.000 0.000 0.266 205 M C 2.265 178.453 176.300 -0.187 0.000 1.095 205 M CA 1.036 56.379 55.300 0.070 0.000 1.156 205 M CB -0.326 32.446 32.600 0.286 0.000 1.365 205 M HN 0.821 nan 8.290 nan 0.000 0.447 206 S N -0.668 114.796 115.700 -0.395 0.000 2.406 206 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 206 S C 0.708 174.925 174.600 -0.638 0.000 1.020 206 S CA 1.087 58.615 58.200 -1.119 0.000 0.965 206 S CB -0.101 62.416 63.200 -1.139 0.000 0.798 206 S HN 0.405 nan 8.310 nan 0.000 0.488 207 D N 0.981 121.194 120.400 -0.312 0.000 2.621 207 D HA 0.411 5.051 4.640 -0.000 0.000 0.274 207 D C -2.479 173.762 176.300 -0.097 0.000 1.215 207 D CA -2.159 51.722 54.000 -0.199 0.000 0.810 207 D CB 1.262 41.951 40.800 -0.185 0.000 1.248 207 D HN -0.067 nan 8.370 nan 0.000 0.517 208 P HA -0.116 nan 4.420 nan 0.000 0.217 208 P C 1.214 178.541 177.300 0.044 0.000 1.148 208 P CA 1.252 64.376 63.100 0.038 0.000 0.828 208 P CB 0.299 32.034 31.700 0.059 0.000 0.783 209 A N -0.316 122.512 122.820 0.014 0.000 2.070 209 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 209 A C 2.209 179.752 177.584 -0.068 0.000 1.159 209 A CA 1.346 53.389 52.037 0.010 0.000 0.656 209 A CB -1.139 17.878 19.000 0.028 0.000 0.800 209 A HN 0.116 nan 8.150 nan 0.000 0.453 210 K N -1.392 118.904 120.400 -0.175 0.000 2.127 210 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 210 K C 0.266 176.551 176.600 -0.525 0.000 1.047 210 K CA 1.870 57.910 56.287 -0.412 0.000 0.927 210 K CB -0.236 31.887 32.500 -0.629 0.000 0.716 210 K HN 0.619 nan 8.250 nan 0.000 0.450 211 Y N -0.984 119.313 120.300 -0.005 0.000 2.696 211 Y HA 0.280 4.830 4.550 -0.000 0.000 0.260 211 Y C 0.954 176.855 175.900 0.003 0.000 1.165 211 Y CA 0.007 58.104 58.100 -0.005 0.000 1.189 211 Y CB 1.121 39.566 38.460 -0.024 0.000 1.180 211 Y HN 0.263 nan 8.280 nan 0.000 0.538 212 G N -0.325 108.525 108.800 0.083 0.000 2.157 212 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 212 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 212 G C -0.304 174.643 174.900 0.077 0.000 0.979 212 G CA -0.072 45.070 45.100 0.069 0.000 0.650 212 G HN 0.269 nan 8.290 nan 0.000 0.529 213 D N 1.580 122.039 120.400 0.098 0.000 2.225 213 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 213 D C -2.002 174.369 176.300 0.120 0.000 1.052 213 D CA -1.203 52.861 54.000 0.107 0.000 0.909 213 D CB 1.686 42.560 40.800 0.123 0.000 1.186 213 D HN 0.153 nan 8.370 nan 0.000 0.431 214 P HA 0.094 nan 4.420 nan 0.000 0.271 214 P C -0.174 177.244 177.300 0.197 0.000 1.218 214 P CA -0.199 63.003 63.100 0.171 0.000 0.780 214 P CB 0.802 32.605 31.700 0.172 0.000 0.901 215 D N -0.615 119.947 120.400 0.269 0.000 2.535 215 D HA 0.110 4.750 4.640 -0.000 0.000 0.229 215 D C 0.012 176.629 176.300 0.529 0.000 1.238 215 D CA 0.021 54.217 54.000 0.328 0.000 0.824 215 D CB -0.272 40.725 40.800 0.328 0.000 1.045 215 D HN 0.422 nan 8.370 nan 0.000 0.500 216 H N -0.891 118.352 119.070 0.288 0.000 3.112 216 H HA 0.041 4.597 4.556 -0.000 0.000 0.347 216 H C -0.798 174.657 175.328 0.210 0.000 1.188 216 H CA -0.560 55.623 56.048 0.225 0.000 1.240 216 H CB 1.166 30.917 29.762 -0.018 0.000 1.920 216 H HN -0.168 nan 8.280 nan 0.000 0.535 217 Y N 3.124 123.325 120.300 -0.165 0.000 2.207 217 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 217 Y C 2.562 178.530 175.900 0.114 0.000 1.156 217 Y CA 2.707 60.822 58.100 0.025 0.000 1.182 217 Y CB 0.057 38.500 38.460 -0.027 0.000 0.979 217 Y HN 0.614 nan 8.280 nan 0.000 0.521 218 S N -0.518 115.382 115.700 0.333 0.000 2.465 218 S HA -0.194 4.275 4.470 -0.000 0.000 0.241 218 S C 1.419 176.058 174.600 0.065 0.000 1.000 218 S CA 1.404 59.717 58.200 0.188 0.000 0.964 218 S CB -0.460 62.855 63.200 0.193 0.000 0.763 218 S HN 0.551 nan 8.310 nan 0.000 0.512 219 K N 1.513 121.971 120.400 0.096 0.000 2.397 219 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 219 K C 0.478 177.103 176.600 0.042 0.000 1.022 219 K CA -0.380 55.949 56.287 0.071 0.000 1.141 219 K CB 0.197 32.771 32.500 0.123 0.000 0.857 219 K HN 0.571 nan 8.250 nan 0.000 0.514 220 R N 0.788 121.248 120.500 -0.066 0.000 2.698 220 R HA -0.064 4.276 4.340 -0.000 0.000 0.266 220 R C -0.655 175.641 176.300 -0.008 0.000 1.026 220 R CA -0.160 55.886 56.100 -0.090 0.000 1.102 220 R CB 0.076 30.150 30.300 -0.377 0.000 0.978 220 R HN -0.016 nan 8.270 nan 0.000 0.436 221 Y N 2.735 122.999 120.300 -0.059 0.000 2.359 221 Y HA 0.094 4.644 4.550 -0.000 0.000 0.334 221 Y C 0.536 176.393 175.900 -0.071 0.000 1.058 221 Y CA 0.320 58.395 58.100 -0.042 0.000 1.244 221 Y CB 1.223 39.681 38.460 -0.003 0.000 1.187 221 Y HN 0.828 nan 8.280 nan 0.000 0.510 222 T N 1.542 115.685 114.554 -0.685 0.000 3.084 222 T HA 0.394 4.744 4.350 -0.000 0.000 0.270 222 T C 0.822 175.121 174.700 -0.667 0.000 1.008 222 T CA 0.086 61.860 62.100 -0.544 0.000 0.900 222 T CB -0.249 68.437 68.868 -0.303 0.000 1.084 222 T HN 0.736 nan 8.240 nan 0.000 0.538 223 G N 1.537 109.562 108.800 -1.291 0.000 2.508 223 G HA2 0.400 4.360 3.960 -0.000 0.000 0.278 223 G HA3 0.400 4.360 3.960 -0.000 0.000 0.278 223 G C 0.997 175.709 174.900 -0.313 0.000 1.389 223 G CA 0.279 44.952 45.100 -0.713 0.000 1.050 223 G HN 0.354 nan 8.290 nan 0.000 0.522 224 T N -3.028 111.538 114.554 0.019 0.000 2.990 224 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 224 T C 0.980 175.784 174.700 0.174 0.000 1.041 224 T CA 0.078 62.226 62.100 0.080 0.000 1.010 224 T CB -0.043 68.849 68.868 0.041 0.000 1.003 224 T HN 0.454 nan 8.240 nan 0.000 0.499 225 Q N 1.597 121.564 119.800 0.279 0.000 2.479 225 Q HA 0.175 4.514 4.340 -0.000 0.000 0.267 225 Q C 0.046 176.142 176.000 0.159 0.000 1.071 225 Q CA 0.569 56.479 55.803 0.178 0.000 0.935 225 Q CB 0.118 28.920 28.738 0.106 0.000 1.295 225 Q HN 0.394 nan 8.270 nan 0.000 0.476 226 D N 1.289 121.747 120.400 0.097 0.000 2.708 226 D HA -0.250 4.390 4.640 -0.000 0.000 0.236 226 D C -1.115 175.242 176.300 0.095 0.000 1.146 226 D CA 1.195 55.263 54.000 0.112 0.000 0.662 226 D CB -1.692 39.164 40.800 0.093 0.000 1.059 226 D HN 0.886 nan 8.370 nan 0.000 0.428 227 N N -1.173 117.575 118.700 0.080 0.000 2.725 227 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 227 N C 0.815 176.339 175.510 0.023 0.000 1.031 227 N CA 1.355 54.425 53.050 0.033 0.000 0.720 227 N CB -1.201 37.271 38.487 -0.026 0.000 0.930 227 N HN 0.887 nan 8.380 nan 0.000 0.543 228 G N -1.470 107.390 108.800 0.100 0.000 2.176 228 G HA2 0.067 4.027 3.960 -0.000 0.000 0.252 228 G HA3 0.067 4.027 3.960 -0.000 0.000 0.252 228 G C 0.841 175.861 174.900 0.200 0.000 1.024 228 G CA 0.610 45.775 45.100 0.109 0.000 0.755 228 G HN 1.623 nan 8.290 nan 0.000 0.507 229 G N -2.350 106.606 108.800 0.259 0.000 2.171 229 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.238 229 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.238 229 G C 1.696 176.657 174.900 0.102 0.000 1.039 229 G CA 1.414 46.654 45.100 0.234 0.000 0.759 229 G HN 2.157 nan 8.290 nan 0.000 0.501 230 V N -3.213 116.687 119.914 -0.025 0.000 2.469 230 V HA -0.136 3.984 4.120 -0.000 0.000 0.251 230 V C 2.010 178.018 176.094 -0.143 0.000 1.064 230 V CA 2.646 64.838 62.300 -0.181 0.000 1.066 230 V CB -0.683 30.796 31.823 -0.572 0.000 0.667 230 V HN 0.532 nan 8.190 nan 0.000 0.461 231 H N -0.864 118.236 119.070 0.049 0.000 2.553 231 H HA 0.413 4.968 4.556 -0.000 0.000 0.265 231 H C 1.839 177.211 175.328 0.075 0.000 0.964 231 H CA 1.079 57.180 56.048 0.089 0.000 1.156 231 H CB 0.225 30.032 29.762 0.075 0.000 1.411 231 H HN 0.436 nan 8.280 nan 0.000 0.558 232 I N -0.233 120.430 120.570 0.154 0.000 2.685 232 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 232 I C 1.484 177.696 176.117 0.159 0.000 1.102 232 I CA 0.335 61.702 61.300 0.112 0.000 1.442 232 I CB 0.125 38.129 38.000 0.006 0.000 1.194 232 I HN 0.132 nan 8.210 nan 0.000 0.448 233 N N 0.873 119.690 118.700 0.195 0.000 2.459 233 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 233 N C 1.924 177.632 175.510 0.330 0.000 1.046 233 N CA 1.373 54.589 53.050 0.277 0.000 0.904 233 N CB -0.304 38.348 38.487 0.275 0.000 0.964 233 N HN 0.356 nan 8.380 nan 0.000 0.444 234 S N -0.327 115.514 115.700 0.236 0.000 2.440 234 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 234 S C 2.139 176.814 174.600 0.125 0.000 1.014 234 S CA 1.175 59.480 58.200 0.176 0.000 0.980 234 S CB -0.972 62.320 63.200 0.153 0.000 0.775 234 S HN 0.341 nan 8.310 nan 0.000 0.499 235 G N 1.989 110.874 108.800 0.141 0.000 2.442 235 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 235 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 235 G C 1.320 176.269 174.900 0.082 0.000 1.141 235 G CA 1.046 46.212 45.100 0.109 0.000 0.763 235 G HN 0.599 nan 8.290 nan 0.000 0.554 236 I N 0.738 121.380 120.570 0.121 0.000 2.179 236 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 236 I C 2.452 178.531 176.117 -0.062 0.000 1.088 236 I CA 0.712 62.070 61.300 0.096 0.000 1.357 236 I CB -0.092 38.060 38.000 0.254 0.000 1.051 236 I HN 0.079 nan 8.210 nan 0.000 0.409 237 I N 0.432 120.915 120.570 -0.145 0.000 2.406 237 I HA -0.173 3.997 4.170 -0.000 0.000 0.249 237 I C 2.139 178.186 176.117 -0.117 0.000 1.122 237 I CA 1.242 62.432 61.300 -0.183 0.000 1.431 237 I CB -1.687 36.202 38.000 -0.185 0.000 1.087 237 I HN 0.276 nan 8.210 nan 0.000 0.424 238 N N 1.584 120.252 118.700 -0.053 0.000 2.069 238 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 238 N C 1.839 177.311 175.510 -0.064 0.000 1.031 238 N CA 1.333 54.364 53.050 -0.032 0.000 0.852 238 N CB -0.339 38.171 38.487 0.038 0.000 1.018 238 N HN 0.267 nan 8.380 nan 0.000 0.423 239 K N 1.104 121.451 120.400 -0.088 0.000 2.057 239 K HA 0.061 4.381 4.320 -0.000 0.000 0.207 239 K C 1.787 178.279 176.600 -0.181 0.000 1.049 239 K CA 1.327 57.526 56.287 -0.147 0.000 0.931 239 K CB -0.570 31.817 32.500 -0.189 0.000 0.714 239 K HN 0.124 nan 8.250 nan 0.000 0.440 240 A N 0.511 123.187 122.820 -0.239 0.000 1.902 240 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 240 A C 2.379 179.773 177.584 -0.315 0.000 1.181 240 A CA 2.039 53.852 52.037 -0.373 0.000 0.623 240 A CB -1.086 17.472 19.000 -0.736 0.000 0.818 240 A HN 0.435 nan 8.150 nan 0.000 0.443 241 A N -1.413 121.241 122.820 -0.276 0.000 1.902 241 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 241 A C 2.133 179.550 177.584 -0.278 0.000 1.181 241 A CA 1.666 53.509 52.037 -0.323 0.000 0.623 241 A CB -0.907 17.801 19.000 -0.487 0.000 0.818 241 A HN 0.756 nan 8.150 nan 0.000 0.443 242 Y N 0.632 120.693 120.300 -0.400 0.000 2.114 242 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 242 Y C 1.945 177.507 175.900 -0.563 0.000 1.165 242 Y CA 2.113 59.787 58.100 -0.710 0.000 1.148 242 Y CB -0.334 37.739 38.460 -0.645 0.000 0.972 242 Y HN 0.229 nan 8.280 nan 0.000 0.504 243 L N -0.544 120.455 121.223 -0.373 0.000 2.056 243 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 243 L C 2.447 179.118 176.870 -0.332 0.000 1.078 243 L CA 1.419 56.051 54.840 -0.347 0.000 0.749 243 L CB -0.559 41.392 42.059 -0.179 0.000 0.901 243 L HN 0.258 nan 8.230 nan 0.000 0.433 244 I N -0.951 119.465 120.570 -0.257 0.000 2.208 244 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 244 I C 2.839 178.832 176.117 -0.207 0.000 1.097 244 I CA 1.513 62.718 61.300 -0.159 0.000 1.363 244 I CB -0.295 37.686 38.000 -0.032 0.000 1.051 244 I HN 0.216 nan 8.210 nan 0.000 0.413 245 S N -0.149 115.371 115.700 -0.300 0.000 2.345 245 S HA -0.157 4.313 4.470 -0.000 0.000 0.219 245 S C 1.985 176.360 174.600 -0.375 0.000 1.031 245 S CA 1.214 59.246 58.200 -0.280 0.000 0.984 245 S CB 0.022 63.093 63.200 -0.216 0.000 0.874 245 S HN 0.358 nan 8.310 nan 0.000 0.451 246 Q N 0.138 119.539 119.800 -0.665 0.000 2.391 246 Q HA 0.329 4.668 4.340 -0.000 0.000 0.211 246 Q C 1.255 176.988 176.000 -0.444 0.000 0.908 246 Q CA 0.697 56.108 55.803 -0.652 0.000 0.920 246 Q CB -0.071 27.963 28.738 -1.174 0.000 1.056 246 Q HN 0.633 nan 8.270 nan 0.000 0.523 247 G N -0.246 108.308 108.800 -0.410 0.000 2.756 247 G HA2 0.204 4.164 3.960 -0.000 0.000 0.678 247 G HA3 0.204 4.164 3.960 -0.000 0.000 0.678 247 G C -0.007 174.778 174.900 -0.191 0.000 1.349 247 G CA -0.084 44.873 45.100 -0.238 0.000 0.847 247 G HN 0.735 nan 8.290 nan 0.000 0.548 248 G N -2.170 106.574 108.800 -0.094 0.000 2.359 248 G HA2 0.635 4.594 3.960 -0.000 0.000 0.314 248 G HA3 0.635 4.594 3.960 -0.000 0.000 0.314 248 G C -0.708 174.195 174.900 0.005 0.000 1.364 248 G CA 0.515 45.595 45.100 -0.034 0.000 0.978 248 G HN 1.800 nan 8.290 nan 0.000 0.615 249 T N 0.290 114.861 114.554 0.029 0.000 2.792 249 T HA 0.625 4.975 4.350 -0.000 0.000 0.280 249 T C -0.899 173.860 174.700 0.098 0.000 0.990 249 T CA -0.231 61.900 62.100 0.052 0.000 0.960 249 T CB 1.340 70.221 68.868 0.022 0.000 0.939 249 T HN 0.854 nan 8.240 nan 0.000 0.439 250 H N 1.816 120.891 119.070 0.008 0.000 2.744 250 H HA 0.330 4.886 4.556 -0.000 0.000 0.339 250 H C -0.802 174.597 175.328 0.119 0.000 1.004 250 H CA -1.028 55.019 56.048 -0.001 0.000 1.257 250 H CB 0.182 29.977 29.762 0.054 0.000 1.552 250 H HN 0.676 nan 8.280 nan 0.000 0.522 251 Y N 3.372 123.487 120.300 -0.308 0.000 3.054 251 Y HA -0.263 4.287 4.550 -0.000 0.000 0.210 251 Y C 1.679 177.523 175.900 -0.094 0.000 1.212 251 Y CA 1.726 59.686 58.100 -0.233 0.000 1.118 251 Y CB -1.508 36.753 38.460 -0.331 0.000 1.292 251 Y HN 1.119 nan 8.280 nan 0.000 0.533 252 G N -2.224 106.602 108.800 0.042 0.000 2.179 252 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 252 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 252 G C -0.108 174.826 174.900 0.056 0.000 0.977 252 G CA -0.032 45.094 45.100 0.043 0.000 0.641 252 G HN 0.629 nan 8.290 nan 0.000 0.533 253 V N 1.475 121.440 119.914 0.085 0.000 2.398 253 V HA 0.649 4.769 4.120 -0.000 0.000 0.286 253 V C 0.524 176.663 176.094 0.075 0.000 1.026 253 V CA -0.268 62.083 62.300 0.085 0.000 0.868 253 V CB 1.707 33.599 31.823 0.116 0.000 0.982 253 V HN 0.293 nan 8.190 nan 0.000 0.443 254 S N 3.672 119.400 115.700 0.046 0.000 2.525 254 S HA 0.667 5.137 4.470 -0.000 0.000 0.278 254 S C -0.332 174.277 174.600 0.016 0.000 1.234 254 S CA -0.478 57.738 58.200 0.027 0.000 1.058 254 S CB 1.556 64.763 63.200 0.012 0.000 0.983 254 S HN 0.493 nan 8.310 nan 0.000 0.495 255 V N 3.512 123.423 119.914 -0.005 0.000 2.531 255 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 255 V C -0.316 175.745 176.094 -0.054 0.000 1.034 255 V CA -0.864 61.419 62.300 -0.028 0.000 0.865 255 V CB 1.835 33.630 31.823 -0.047 0.000 0.995 255 V HN 0.653 nan 8.190 nan 0.000 0.424 256 V N 4.028 123.911 119.914 -0.052 0.000 2.455 256 V HA 0.421 4.541 4.120 -0.000 0.000 0.273 256 V C 1.160 177.197 176.094 -0.095 0.000 1.045 256 V CA 0.086 62.346 62.300 -0.066 0.000 0.976 256 V CB 1.073 32.866 31.823 -0.050 0.000 0.993 256 V HN 1.007 nan 8.190 nan 0.000 0.475 257 G N 4.157 112.883 108.800 -0.124 0.000 2.442 257 G HA2 0.436 4.395 3.960 -0.000 0.000 0.249 257 G HA3 0.436 4.395 3.960 -0.000 0.000 0.249 257 G C 0.607 175.429 174.900 -0.130 0.000 1.263 257 G CA -0.338 44.666 45.100 -0.160 0.000 0.846 257 G HN 0.983 nan 8.290 nan 0.000 0.555 258 I N -0.233 120.258 120.570 -0.131 0.000 4.154 258 I HA 0.551 4.721 4.170 -0.000 0.000 0.334 258 I C 0.773 176.825 176.117 -0.107 0.000 1.371 258 I CA 0.090 61.316 61.300 -0.122 0.000 1.110 258 I CB 0.033 37.947 38.000 -0.142 0.000 1.085 258 I HN 0.926 nan 8.210 nan 0.000 0.398 259 G N 1.947 110.682 108.800 -0.108 0.000 2.662 259 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 259 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 259 G C 0.073 174.939 174.900 -0.055 0.000 1.271 259 G CA -0.247 44.802 45.100 -0.085 0.000 0.816 259 G HN 0.291 nan 8.290 nan 0.000 0.608 260 R N -0.078 120.386 120.500 -0.060 0.000 2.081 260 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 260 R C 2.025 178.336 176.300 0.018 0.000 1.131 260 R CA 1.921 57.992 56.100 -0.049 0.000 0.960 260 R CB -0.214 29.973 30.300 -0.188 0.000 0.856 260 R HN 0.608 nan 8.270 nan 0.000 0.436 261 D N 0.503 120.922 120.400 0.032 0.000 2.117 261 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 261 D C 1.688 178.070 176.300 0.137 0.000 0.987 261 D CA 1.321 55.370 54.000 0.083 0.000 0.829 261 D CB -0.025 40.811 40.800 0.060 0.000 0.961 261 D HN 0.198 nan 8.370 nan 0.000 0.460 262 K N 0.029 120.493 120.400 0.107 0.000 2.103 262 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 262 K C 2.061 178.788 176.600 0.212 0.000 1.052 262 K CA 0.194 56.580 56.287 0.164 0.000 0.945 262 K CB -0.138 32.351 32.500 -0.018 0.000 0.722 262 K HN 0.033 nan 8.250 nan 0.000 0.443 263 L N 1.220 122.527 121.223 0.139 0.000 1.989 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 263 L C 2.152 179.173 176.870 0.250 0.000 1.071 263 L CA 2.240 57.179 54.840 0.165 0.000 0.749 263 L CB -1.093 40.982 42.059 0.026 0.000 0.890 263 L HN 0.190 nan 8.230 nan 0.000 0.431 264 G N -0.891 108.041 108.800 0.220 0.000 2.440 264 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 264 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 264 G C 1.691 176.938 174.900 0.579 0.000 1.154 264 G CA 1.011 46.345 45.100 0.389 0.000 0.767 264 G HN 0.450 nan 8.290 nan 0.000 0.552 265 K N -0.140 120.538 120.400 0.463 0.000 2.026 265 K HA 0.044 4.363 4.320 -0.000 0.000 0.208 265 K C 2.469 179.307 176.600 0.398 0.000 1.048 265 K CA 1.020 57.562 56.287 0.425 0.000 0.929 265 K CB -0.242 32.457 32.500 0.332 0.000 0.713 265 K HN 0.332 nan 8.250 nan 0.000 0.439 266 I N -0.044 120.766 120.570 0.400 0.000 2.179 266 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 266 I C 1.991 178.279 176.117 0.286 0.000 1.088 266 I CA 1.380 62.874 61.300 0.325 0.000 1.357 266 I CB -0.247 37.956 38.000 0.337 0.000 1.051 266 I HN 0.037 nan 8.210 nan 0.000 0.409 267 F N -0.327 119.778 119.950 0.258 0.000 2.259 267 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 267 F C 2.438 178.474 175.800 0.393 0.000 1.088 267 F CA 1.268 59.436 58.000 0.280 0.000 1.358 267 F CB -0.731 38.374 39.000 0.176 0.000 1.040 267 F HN 0.011 nan 8.300 nan 0.000 0.505 268 Y N 0.811 121.412 120.300 0.502 0.000 2.181 268 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 268 Y C 2.733 178.683 175.900 0.083 0.000 1.146 268 Y CA 1.818 60.012 58.100 0.158 0.000 1.164 268 Y CB -0.407 37.908 38.460 -0.242 0.000 0.982 268 Y HN -0.085 nan 8.280 nan 0.000 0.515 269 R N 0.063 120.653 120.500 0.150 0.000 2.073 269 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 269 R C 2.421 178.749 176.300 0.047 0.000 1.134 269 R CA 1.362 57.496 56.100 0.057 0.000 0.952 269 R CB -0.621 29.770 30.300 0.151 0.000 0.850 269 R HN 0.417 nan 8.270 nan 0.000 0.433 270 A N 1.279 124.157 122.820 0.096 0.000 1.892 270 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 270 A C 2.053 179.654 177.584 0.027 0.000 1.188 270 A CA 1.578 53.668 52.037 0.088 0.000 0.631 270 A CB -0.801 18.130 19.000 -0.116 0.000 0.822 270 A HN 0.400 nan 8.150 nan 0.000 0.447 271 L N 0.316 121.527 121.223 -0.019 0.000 2.012 271 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 271 L C 2.635 179.401 176.870 -0.173 0.000 1.073 271 L CA 3.108 57.909 54.840 -0.066 0.000 0.748 271 L CB -0.848 41.170 42.059 -0.069 0.000 0.891 271 L HN 0.593 nan 8.230 nan 0.000 0.431 272 T N -4.825 109.536 114.554 -0.322 0.000 3.044 272 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 272 T C 1.433 175.973 174.700 -0.267 0.000 1.081 272 T CA 0.371 62.263 62.100 -0.346 0.000 1.040 272 T CB 0.078 68.601 68.868 -0.574 0.000 0.962 272 T HN 0.483 nan 8.240 nan 0.000 0.506 273 Q N -1.232 118.394 119.800 -0.290 0.000 2.288 273 Q HA 0.247 4.587 4.340 -0.000 0.000 0.256 273 Q C 0.504 176.115 176.000 -0.650 0.000 0.835 273 Q CA 0.300 55.808 55.803 -0.492 0.000 0.958 273 Q CB 0.611 28.942 28.738 -0.678 0.000 1.125 273 Q HN 0.599 nan 8.270 nan 0.000 0.513 274 Y N -0.097 120.154 120.300 -0.082 0.000 2.652 274 Y HA 0.277 4.827 4.550 -0.000 0.000 0.274 274 Y C 0.864 176.728 175.900 -0.060 0.000 1.148 274 Y CA -0.302 57.756 58.100 -0.071 0.000 1.219 274 Y CB 0.796 39.206 38.460 -0.083 0.000 1.337 274 Y HN -0.130 nan 8.280 nan 0.000 0.490 275 L N 1.401 122.673 121.223 0.083 0.000 2.436 275 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 275 L C 0.578 177.464 176.870 0.026 0.000 1.168 275 L CA -0.125 54.745 54.840 0.050 0.000 0.815 275 L CB 0.860 42.947 42.059 0.047 0.000 1.109 275 L HN 0.157 nan 8.230 nan 0.000 0.462 276 T N -1.972 112.602 114.554 0.032 0.000 2.888 276 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 276 T C -2.250 172.471 174.700 0.035 0.000 1.063 276 T CA -1.892 60.221 62.100 0.023 0.000 1.010 276 T CB 1.859 70.738 68.868 0.019 0.000 1.214 276 T HN 0.213 nan 8.240 nan 0.000 0.533 277 P HA -0.087 nan 4.420 nan 0.000 0.217 277 P C 1.283 178.612 177.300 0.048 0.000 1.148 277 P CA 1.621 64.744 63.100 0.040 0.000 0.834 277 P CB -0.116 31.600 31.700 0.027 0.000 0.783 278 T N -6.178 108.400 114.554 0.039 0.000 3.134 278 T HA 0.232 4.581 4.350 -0.000 0.000 0.260 278 T C 0.596 175.323 174.700 0.045 0.000 1.027 278 T CA -0.361 61.761 62.100 0.038 0.000 0.913 278 T CB -0.656 68.226 68.868 0.024 0.000 1.046 278 T HN -0.189 nan 8.240 nan 0.000 0.553 279 S N 4.014 119.749 115.700 0.058 0.000 2.546 279 S HA 0.236 4.706 4.470 -0.000 0.000 0.290 279 S C 0.656 175.315 174.600 0.098 0.000 1.290 279 S CA -0.494 57.745 58.200 0.066 0.000 1.069 279 S CB 0.024 63.267 63.200 0.071 0.000 0.846 279 S HN 0.873 nan 8.310 nan 0.000 0.495 280 N N 1.582 120.336 118.700 0.091 0.000 2.604 280 N HA 0.355 5.095 4.740 -0.000 0.000 0.297 280 N C 0.483 176.156 175.510 0.273 0.000 1.266 280 N CA -0.787 52.342 53.050 0.132 0.000 0.961 280 N CB -0.217 38.295 38.487 0.043 0.000 1.166 280 N HN 0.276 nan 8.380 nan 0.000 0.601 281 F N -0.510 119.469 119.950 0.048 0.000 2.134 281 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 281 F C 2.740 178.492 175.800 -0.080 0.000 1.097 281 F CA 1.232 59.258 58.000 0.044 0.000 1.264 281 F CB -1.259 37.804 39.000 0.106 0.000 1.001 281 F HN 0.620 nan 8.300 nan 0.000 0.479 282 S N -0.480 115.267 115.700 0.079 0.000 2.382 282 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 282 S C 1.901 176.433 174.600 -0.114 0.000 1.027 282 S CA 1.314 59.470 58.200 -0.074 0.000 0.991 282 S CB -0.250 62.899 63.200 -0.085 0.000 0.823 282 S HN 0.508 nan 8.310 nan 0.000 0.469 283 Q N -0.042 119.727 119.800 -0.053 0.000 2.167 283 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 283 Q C 2.128 178.056 176.000 -0.120 0.000 0.970 283 Q CA 1.255 57.015 55.803 -0.072 0.000 0.855 283 Q CB -0.268 28.459 28.738 -0.017 0.000 0.911 283 Q HN 0.516 nan 8.270 nan 0.000 0.438 284 L N 0.969 122.130 121.223 -0.103 0.000 2.027 284 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 284 L C 2.349 178.935 176.870 -0.473 0.000 1.074 284 L CA 1.766 56.499 54.840 -0.178 0.000 0.745 284 L CB -0.442 41.594 42.059 -0.040 0.000 0.898 284 L HN 0.049 nan 8.230 nan 0.000 0.433 285 R N -0.296 119.769 120.500 -0.724 0.000 2.094 285 R HA -0.227 4.112 4.340 -0.000 0.000 0.239 285 R C 2.139 178.072 176.300 -0.611 0.000 1.137 285 R CA 1.838 57.242 56.100 -1.161 0.000 0.943 285 R CB -0.569 29.173 30.300 -0.931 0.000 0.850 285 R HN 0.520 nan 8.270 nan 0.000 0.433 286 A N 0.632 123.217 122.820 -0.390 0.000 1.908 286 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 286 A C 2.399 179.779 177.584 -0.339 0.000 1.181 286 A CA 1.825 53.685 52.037 -0.294 0.000 0.627 286 A CB -0.841 18.033 19.000 -0.210 0.000 0.818 286 A HN 0.598 nan 8.150 nan 0.000 0.445 287 A N -0.244 122.378 122.820 -0.329 0.000 1.902 287 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 287 A C 2.498 179.854 177.584 -0.379 0.000 1.181 287 A CA 2.137 53.956 52.037 -0.364 0.000 0.623 287 A CB -0.974 17.929 19.000 -0.161 0.000 0.818 287 A HN 1.067 nan 8.150 nan 0.000 0.443 288 A N -0.743 121.855 122.820 -0.370 0.000 1.930 288 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 288 A C 2.221 179.687 177.584 -0.196 0.000 1.175 288 A CA 1.594 53.441 52.037 -0.318 0.000 0.627 288 A CB -0.803 17.978 19.000 -0.365 0.000 0.815 288 A HN 0.344 nan 8.150 nan 0.000 0.443 289 V N -0.177 119.601 119.914 -0.226 0.000 2.295 289 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 289 V C 2.761 178.754 176.094 -0.168 0.000 1.049 289 V CA 2.367 64.578 62.300 -0.149 0.000 1.024 289 V CB -0.683 31.046 31.823 -0.156 0.000 0.648 289 V HN 0.673 nan 8.190 nan 0.000 0.447 290 Q N 0.307 119.928 119.800 -0.298 0.000 2.124 290 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 290 Q C 2.342 178.171 176.000 -0.286 0.000 0.977 290 Q CA 2.283 57.860 55.803 -0.377 0.000 0.850 290 Q CB -0.526 27.784 28.738 -0.713 0.000 0.901 290 Q HN 0.619 nan 8.270 nan 0.000 0.429 291 S N -0.054 115.490 115.700 -0.259 0.000 2.356 291 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 291 S C 1.899 176.513 174.600 0.022 0.000 1.032 291 S CA 1.085 59.273 58.200 -0.021 0.000 1.005 291 S CB -0.614 62.604 63.200 0.029 0.000 0.867 291 S HN 0.607 nan 8.310 nan 0.000 0.449 292 A N 1.090 123.938 122.820 0.046 0.000 1.972 292 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 292 A C 2.291 179.955 177.584 0.133 0.000 1.169 292 A CA 1.930 54.076 52.037 0.181 0.000 0.635 292 A CB -1.181 17.930 19.000 0.186 0.000 0.810 292 A HN 0.477 nan 8.150 nan 0.000 0.446 293 T N 0.356 114.932 114.554 0.037 0.000 2.737 293 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 293 T C 1.488 176.186 174.700 -0.003 0.000 1.038 293 T CA 1.550 63.660 62.100 0.017 0.000 1.144 293 T CB -0.410 68.444 68.868 -0.023 0.000 0.866 293 T HN 0.483 nan 8.240 nan 0.000 0.434 294 D N 1.147 121.538 120.400 -0.015 0.000 2.117 294 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 294 D C 2.061 178.301 176.300 -0.099 0.000 0.987 294 D CA 0.875 54.864 54.000 -0.018 0.000 0.829 294 D CB -0.366 40.457 40.800 0.039 0.000 0.961 294 D HN 0.311 nan 8.370 nan 0.000 0.460 295 L N -1.279 119.818 121.223 -0.210 0.000 2.179 295 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 295 L C 1.399 177.841 176.870 -0.714 0.000 1.096 295 L CA 0.873 55.381 54.840 -0.553 0.000 0.779 295 L CB -0.013 41.513 42.059 -0.889 0.000 0.922 295 L HN 0.056 nan 8.230 nan 0.000 0.443 296 Y N -1.182 119.138 120.300 0.033 0.000 2.448 296 Y HA 0.510 5.060 4.550 -0.000 0.000 0.257 296 Y C 0.971 176.882 175.900 0.017 0.000 1.089 296 Y CA -0.137 57.979 58.100 0.026 0.000 1.245 296 Y CB 0.567 39.043 38.460 0.027 0.000 1.282 296 Y HN 0.010 nan 8.280 nan 0.000 0.529 297 G N 0.394 109.259 108.800 0.108 0.000 2.650 297 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 297 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 297 G C 0.602 175.541 174.900 0.066 0.000 1.205 297 G CA -0.230 44.911 45.100 0.069 0.000 0.781 297 G HN 0.379 nan 8.290 nan 0.000 0.648 298 S N -1.174 114.547 115.700 0.036 0.000 2.481 298 S HA -0.026 4.443 4.470 -0.000 0.000 0.231 298 S C 2.083 176.698 174.600 0.024 0.000 0.996 298 S CA 2.204 60.418 58.200 0.023 0.000 0.942 298 S CB -0.190 63.014 63.200 0.007 0.000 0.768 298 S HN 2.139 nan 8.310 nan 0.000 0.520 299 T N 0.146 114.718 114.554 0.029 0.000 3.086 299 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 299 T C 0.816 175.532 174.700 0.027 0.000 1.074 299 T CA 0.098 62.211 62.100 0.023 0.000 0.988 299 T CB -0.397 68.481 68.868 0.018 0.000 0.988 299 T HN 0.514 nan 8.240 nan 0.000 0.530 300 S N 0.912 116.638 115.700 0.044 0.000 2.589 300 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 300 S C 1.310 175.919 174.600 0.014 0.000 1.342 300 S CA -0.415 57.811 58.200 0.044 0.000 1.005 300 S CB 1.193 64.453 63.200 0.099 0.000 0.909 300 S HN 0.221 nan 8.310 nan 0.000 0.555 301 Q N 0.874 120.666 119.800 -0.014 0.000 2.124 301 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 301 Q C 1.694 177.667 176.000 -0.045 0.000 0.977 301 Q CA 2.176 57.959 55.803 -0.034 0.000 0.850 301 Q CB -0.639 28.066 28.738 -0.055 0.000 0.901 301 Q HN 0.883 nan 8.270 nan 0.000 0.429 302 E N -0.761 119.390 120.200 -0.082 0.000 2.038 302 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 302 E C 1.997 178.607 176.600 0.017 0.000 1.000 302 E CA 1.618 57.960 56.400 -0.098 0.000 0.803 302 E CB -0.442 29.096 29.700 -0.269 0.000 0.750 302 E HN 0.192 nan 8.360 nan 0.000 0.448 303 V N 0.819 120.767 119.914 0.056 0.000 2.343 303 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 303 V C 2.173 178.291 176.094 0.039 0.000 1.051 303 V CA 1.871 64.206 62.300 0.057 0.000 1.036 303 V CB -0.811 31.043 31.823 0.050 0.000 0.654 303 V HN 0.382 nan 8.190 nan 0.000 0.451 304 A N -0.678 122.157 122.820 0.024 0.000 1.930 304 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 304 A C 2.469 180.068 177.584 0.025 0.000 1.175 304 A CA 2.138 54.187 52.037 0.020 0.000 0.627 304 A CB -0.596 18.409 19.000 0.008 0.000 0.815 304 A HN 0.513 nan 8.150 nan 0.000 0.443 305 S N -0.448 115.260 115.700 0.013 0.000 2.383 305 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 305 S C 1.884 176.512 174.600 0.047 0.000 1.026 305 S CA 1.280 59.485 58.200 0.008 0.000 0.981 305 S CB -0.385 62.799 63.200 -0.026 0.000 0.818 305 S HN 0.348 nan 8.310 nan 0.000 0.472 306 V N 2.280 122.247 119.914 0.088 0.000 2.261 306 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 306 V C 2.285 178.527 176.094 0.247 0.000 1.047 306 V CA 1.668 64.080 62.300 0.186 0.000 1.015 306 V CB -0.574 31.359 31.823 0.183 0.000 0.642 306 V HN 0.448 nan 8.190 nan 0.000 0.446 307 K N -0.547 119.940 120.400 0.145 0.000 2.063 307 K HA -0.226 4.093 4.320 -0.000 0.000 0.208 307 K C 2.321 178.998 176.600 0.129 0.000 1.048 307 K CA 1.420 57.783 56.287 0.126 0.000 0.928 307 K CB -0.270 32.264 32.500 0.057 0.000 0.713 307 K HN 0.409 nan 8.250 nan 0.000 0.442 308 Q N 0.207 120.059 119.800 0.086 0.000 2.084 308 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 308 Q C 2.257 178.296 176.000 0.065 0.000 0.978 308 Q CA 1.627 57.470 55.803 0.066 0.000 0.844 308 Q CB -0.305 28.454 28.738 0.035 0.000 0.898 308 Q HN 0.348 nan 8.270 nan 0.000 0.426 309 A N -0.023 122.817 122.820 0.033 0.000 1.902 309 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 309 A C 1.914 179.427 177.584 -0.118 0.000 1.181 309 A CA 1.195 53.190 52.037 -0.070 0.000 0.623 309 A CB -0.806 18.097 19.000 -0.162 0.000 0.818 309 A HN 0.282 nan 8.150 nan 0.000 0.443 310 F N 0.518 120.483 119.950 0.025 0.000 2.186 310 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 310 F C 2.070 177.873 175.800 0.004 0.000 1.090 310 F CA 1.468 59.470 58.000 0.004 0.000 1.307 310 F CB -0.270 38.716 39.000 -0.024 0.000 1.019 310 F HN 0.187 nan 8.300 nan 0.000 0.489 311 D N 0.221 120.721 120.400 0.167 0.000 2.123 311 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 311 D C 2.358 178.736 176.300 0.130 0.000 0.992 311 D CA 1.474 55.543 54.000 0.116 0.000 0.833 311 D CB -0.619 40.238 40.800 0.096 0.000 0.954 311 D HN 0.236 nan 8.370 nan 0.000 0.455 312 A N 0.566 123.475 122.820 0.149 0.000 1.972 312 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 312 A C 2.195 179.998 177.584 0.364 0.000 1.169 312 A CA 1.734 53.924 52.037 0.255 0.000 0.635 312 A CB -0.477 18.680 19.000 0.262 0.000 0.810 312 A HN 0.258 nan 8.150 nan 0.000 0.446 313 V N -3.946 116.075 119.914 0.178 0.000 3.633 313 V HA 0.544 4.664 4.120 -0.000 0.000 0.283 313 V C 1.192 177.060 176.094 -0.376 0.000 1.305 313 V CA 0.583 62.923 62.300 0.066 0.000 1.153 313 V CB -0.857 30.993 31.823 0.045 0.000 0.950 313 V HN 1.487 nan 8.190 nan 0.000 0.432 314 G N -0.025 108.584 108.800 -0.319 0.000 2.136 314 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G C -0.042 174.764 174.900 -0.157 0.000 0.989 314 G CA 0.057 44.949 45.100 -0.347 0.000 0.682 314 G HN 0.893 nan 8.290 nan 0.000 0.522 315 V N 0.662 120.542 119.914 -0.058 0.000 2.347 315 V HA 0.630 4.750 4.120 -0.000 0.000 0.280 315 V C 0.368 176.443 176.094 -0.031 0.000 1.021 315 V CA -0.647 61.610 62.300 -0.073 0.000 0.847 315 V CB 1.562 33.473 31.823 0.147 0.000 0.990 315 V HN 0.236 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.332 120.400 -0.114 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 316 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543