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 3i55_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 1.114 120.875 119.800 -0.066 0.000 2.297 2 Q HA 0.898 5.238 4.340 -0.000 0.000 0.268 2 Q C -1.349 174.595 176.000 -0.093 0.000 1.045 2 Q CA -0.737 55.022 55.803 -0.074 0.000 0.861 2 Q CB 1.976 30.682 28.738 -0.054 0.000 1.344 2 Q HN 0.713 nan 8.270 nan 0.000 0.452 3 A N 0.962 123.722 122.820 -0.099 0.000 2.375 3 A HA 0.601 4.920 4.320 -0.000 0.000 0.295 3 A C -0.767 176.790 177.584 -0.044 0.000 1.066 3 A CA -0.833 51.144 52.037 -0.099 0.000 0.722 3 A CB 1.048 19.936 19.000 -0.186 0.000 1.206 3 A HN 0.660 nan 8.150 nan 0.000 0.435 4 T N 3.976 118.537 114.554 0.012 0.000 2.751 4 T HA 0.278 4.628 4.350 -0.000 0.000 0.290 4 T C 0.640 175.402 174.700 0.103 0.000 0.919 4 T CA 0.588 62.696 62.100 0.014 0.000 1.136 4 T CB -0.522 68.358 68.868 0.020 0.000 0.875 4 T HN 0.446 nan 8.240 nan 0.000 0.532 5 I N 2.882 123.447 120.570 -0.008 0.000 2.882 5 I HA 0.251 4.420 4.170 -0.000 0.000 0.286 5 I C -0.421 175.694 176.117 -0.005 0.000 1.139 5 I CA -0.391 60.954 61.300 0.074 0.000 1.379 5 I CB 0.540 38.546 38.000 0.010 0.000 1.410 5 I HN 0.528 nan 8.210 nan 0.000 0.594 6 Y N 1.687 121.978 120.300 -0.015 0.000 2.442 6 Y HA 0.224 4.774 4.550 -0.000 0.000 0.344 6 Y C -0.187 175.723 175.900 0.017 0.000 0.976 6 Y CA -1.478 56.620 58.100 -0.003 0.000 1.040 6 Y CB 1.211 39.666 38.460 -0.009 0.000 1.228 6 Y HN 0.510 nan 8.280 nan 0.000 0.451 7 D N 1.846 122.319 120.400 0.121 0.000 2.313 7 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 7 D C 0.653 177.032 176.300 0.133 0.000 1.094 7 D CA -0.406 53.653 54.000 0.098 0.000 0.925 7 D CB 1.158 41.986 40.800 0.046 0.000 1.188 7 D HN 0.653 nan 8.370 nan 0.000 0.430 8 L N 0.315 121.612 121.223 0.124 0.000 2.814 8 L HA -0.110 4.230 4.340 -0.000 0.000 0.248 8 L C 0.666 177.602 176.870 0.110 0.000 1.169 8 L CA 0.783 55.704 54.840 0.136 0.000 0.872 8 L CB -0.446 41.689 42.059 0.126 0.000 1.029 8 L HN 0.370 nan 8.230 nan 0.000 0.452 9 D N -0.723 119.737 120.400 0.099 0.000 2.449 9 D HA 0.129 4.769 4.640 -0.000 0.000 0.210 9 D C 1.617 177.975 176.300 0.096 0.000 1.094 9 D CA 0.996 55.044 54.000 0.080 0.000 0.846 9 D CB 1.244 42.078 40.800 0.057 0.000 1.003 9 D HN 0.303 nan 8.370 nan 0.000 0.504 10 G N 1.313 110.196 108.800 0.140 0.000 2.176 10 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 10 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 10 G C 0.245 175.285 174.900 0.233 0.000 0.986 10 G CA -0.415 44.801 45.100 0.193 0.000 0.643 10 G HN 0.159 nan 8.290 nan 0.000 0.522 11 N N 1.308 120.081 118.700 0.122 0.000 2.493 11 N HA 0.497 5.236 4.740 -0.000 0.000 0.275 11 N C 0.917 176.353 175.510 -0.122 0.000 1.186 11 N CA 0.509 53.572 53.050 0.023 0.000 0.978 11 N CB 0.977 39.465 38.487 0.002 0.000 1.184 11 N HN 0.550 nan 8.380 nan 0.000 0.487 12 T N -2.211 112.182 114.554 -0.269 0.000 2.748 12 T HA 0.090 4.440 4.350 -0.000 0.000 0.304 12 T C 0.092 174.630 174.700 -0.271 0.000 1.041 12 T CA -0.109 61.693 62.100 -0.497 0.000 1.033 12 T CB 0.779 69.416 68.868 -0.385 0.000 0.995 12 T HN 0.486 nan 8.240 nan 0.000 0.536 13 D N -0.215 120.032 120.400 -0.255 0.000 3.888 13 D HA 0.319 4.959 4.640 -0.000 0.000 0.271 13 D C 0.514 176.752 176.300 -0.103 0.000 1.399 13 D CA 0.676 54.598 54.000 -0.129 0.000 0.775 13 D CB -0.028 40.726 40.800 -0.076 0.000 1.356 13 D HN 1.239 nan 8.370 nan 0.000 0.753 14 G N 1.630 110.362 108.800 -0.115 0.000 2.445 14 G HA2 0.045 4.005 3.960 -0.000 0.000 0.212 14 G HA3 0.045 4.005 3.960 -0.000 0.000 0.212 14 G C -0.967 173.879 174.900 -0.091 0.000 1.217 14 G CA 0.197 45.248 45.100 -0.082 0.000 1.002 14 G HN 0.595 nan 8.290 nan 0.000 0.574 15 E N -2.746 117.416 120.200 -0.063 0.000 2.565 15 E HA 0.459 4.809 4.350 -0.000 0.000 0.289 15 E C -1.219 175.352 176.600 -0.049 0.000 1.182 15 E CA -0.758 55.607 56.400 -0.058 0.000 0.932 15 E CB 0.485 30.146 29.700 -0.065 0.000 1.145 15 E HN 1.492 nan 8.360 nan 0.000 0.440 16 V N 0.357 120.239 119.914 -0.054 0.000 3.102 16 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 16 V C -0.533 175.517 176.094 -0.074 0.000 1.135 16 V CA -1.160 61.108 62.300 -0.054 0.000 1.022 16 V CB 1.888 33.684 31.823 -0.045 0.000 1.056 16 V HN 0.770 nan 8.190 nan 0.000 0.436 17 D N 2.176 122.538 120.400 -0.063 0.000 2.450 17 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 17 D C -0.216 176.019 176.300 -0.109 0.000 1.162 17 D CA 0.013 53.971 54.000 -0.070 0.000 0.879 17 D CB 1.363 42.137 40.800 -0.044 0.000 1.163 17 D HN 0.352 nan 8.370 nan 0.000 0.472 18 L N 6.114 127.248 121.223 -0.148 0.000 2.385 18 L HA 0.204 4.544 4.340 -0.000 0.000 0.281 18 L C -2.054 174.737 176.870 -0.131 0.000 1.106 18 L CA -1.356 53.330 54.840 -0.258 0.000 0.856 18 L CB 0.187 42.061 42.059 -0.309 0.000 1.186 18 L HN 0.158 nan 8.230 nan 0.000 0.453 19 P HA -0.053 nan 4.420 nan 0.000 0.267 19 P C -0.140 177.251 177.300 0.151 0.000 1.195 19 P CA 0.060 63.207 63.100 0.078 0.000 0.773 19 P CB 0.695 32.486 31.700 0.151 0.000 0.837 20 D N 0.911 121.368 120.400 0.095 0.000 2.158 20 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 20 D C 1.812 178.161 176.300 0.081 0.000 0.995 20 D CA 1.680 55.724 54.000 0.074 0.000 0.846 20 D CB -0.778 40.046 40.800 0.041 0.000 0.941 20 D HN 0.306 nan 8.370 nan 0.000 0.456 21 V N -1.174 118.785 119.914 0.075 0.000 2.380 21 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 21 V C 1.975 178.031 176.094 -0.062 0.000 1.063 21 V CA 1.412 63.699 62.300 -0.021 0.000 1.055 21 V CB -1.332 30.433 31.823 -0.096 0.000 0.657 21 V HN 0.015 nan 8.190 nan 0.000 0.455 22 F N 1.332 121.255 119.950 -0.045 0.000 2.664 22 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 22 F C 2.216 177.994 175.800 -0.037 0.000 1.164 22 F CA 1.495 59.463 58.000 -0.055 0.000 1.472 22 F CB -0.522 38.419 39.000 -0.099 0.000 1.108 22 F HN 0.317 nan 8.300 nan 0.000 0.596 23 E N -1.164 119.099 120.200 0.104 0.000 2.501 23 E HA 0.071 4.421 4.350 -0.000 0.000 0.201 23 E C 0.354 176.967 176.600 0.022 0.000 1.016 23 E CA -0.065 56.371 56.400 0.059 0.000 0.920 23 E CB 0.292 30.021 29.700 0.049 0.000 1.023 23 E HN 0.087 nan 8.360 nan 0.000 0.474 24 T N 3.932 118.483 114.554 -0.004 0.000 2.930 24 T HA 0.095 4.445 4.350 -0.000 0.000 0.306 24 T C -2.168 172.524 174.700 -0.014 0.000 1.045 24 T CA -1.041 61.047 62.100 -0.019 0.000 1.134 24 T CB 0.653 69.492 68.868 -0.048 0.000 0.961 24 T HN 0.036 nan 8.240 nan 0.000 0.545 25 P HA 0.155 nan 4.420 nan 0.000 0.271 25 P C -0.159 177.136 177.300 -0.009 0.000 1.226 25 P CA -0.359 62.739 63.100 -0.004 0.000 0.765 25 P CB 0.425 32.124 31.700 -0.002 0.000 0.835 26 V N 5.143 125.054 119.914 -0.005 0.000 2.644 26 V HA -0.083 4.037 4.120 -0.000 0.000 0.305 26 V C 1.352 177.442 176.094 -0.006 0.000 1.053 26 V CA 0.978 63.274 62.300 -0.007 0.000 1.186 26 V CB -0.516 31.308 31.823 0.001 0.000 0.895 26 V HN 0.581 nan 8.190 nan 0.000 0.490 27 R N 3.211 123.706 120.500 -0.009 0.000 2.653 27 R HA 0.239 4.579 4.340 -0.000 0.000 0.269 27 R C 1.374 177.670 176.300 -0.007 0.000 1.603 27 R CA 0.490 56.586 56.100 -0.007 0.000 1.671 27 R CB 0.368 30.662 30.300 -0.010 0.000 1.300 27 R HN 0.871 nan 8.270 nan 0.000 0.668 28 S N 0.363 116.060 115.700 -0.004 0.000 2.381 28 S HA -0.328 4.142 4.470 -0.000 0.000 0.230 28 S C 1.599 176.197 174.600 -0.003 0.000 1.052 28 S CA 1.824 60.023 58.200 -0.003 0.000 1.068 28 S CB -0.396 62.804 63.200 0.000 0.000 0.918 28 S HN 0.695 nan 8.310 nan 0.000 0.448 29 D N 2.217 122.615 120.400 -0.003 0.000 2.106 29 D HA -0.199 4.440 4.640 -0.000 0.000 0.191 29 D C 2.174 178.472 176.300 -0.004 0.000 0.997 29 D CA 1.575 55.574 54.000 -0.003 0.000 0.834 29 D CB -0.706 40.093 40.800 -0.003 0.000 0.956 29 D HN 0.521 nan 8.370 nan 0.000 0.448 30 L N 0.215 121.435 121.223 -0.006 0.000 2.046 30 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 30 L C 2.947 179.812 176.870 -0.008 0.000 1.077 30 L CA 0.758 55.594 54.840 -0.007 0.000 0.747 30 L CB -0.329 41.724 42.059 -0.009 0.000 0.896 30 L HN 0.049 nan 8.230 nan 0.000 0.432 31 I N -0.222 120.342 120.570 -0.009 0.000 2.127 31 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 31 I C 2.629 178.742 176.117 -0.007 0.000 1.075 31 I CA 1.565 62.859 61.300 -0.010 0.000 1.334 31 I CB -0.930 37.064 38.000 -0.010 0.000 1.040 31 I HN 0.273 nan 8.210 nan 0.000 0.405 32 G N 0.653 109.450 108.800 -0.005 0.000 2.450 32 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 32 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 32 G C 1.707 176.604 174.900 -0.004 0.000 1.130 32 G CA 0.883 45.981 45.100 -0.004 0.000 0.760 32 G HN 0.338 nan 8.290 nan 0.000 0.557 33 K N 0.491 120.888 120.400 -0.004 0.000 2.057 33 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 33 K C 2.776 179.374 176.600 -0.004 0.000 1.050 33 K CA 1.151 57.436 56.287 -0.004 0.000 0.935 33 K CB -0.300 32.197 32.500 -0.004 0.000 0.715 33 K HN 0.188 nan 8.250 nan 0.000 0.439 34 A N 0.465 123.282 122.820 -0.005 0.000 2.019 34 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 34 A C 2.087 179.668 177.584 -0.005 0.000 1.164 34 A CA 1.432 53.466 52.037 -0.005 0.000 0.644 34 A CB -0.296 18.700 19.000 -0.008 0.000 0.805 34 A HN 0.191 nan 8.150 nan 0.000 0.449 35 V N -0.834 119.077 119.914 -0.005 0.000 2.535 35 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 35 V C 2.460 178.552 176.094 -0.004 0.000 1.045 35 V CA 1.613 63.910 62.300 -0.004 0.000 1.058 35 V CB -0.658 31.163 31.823 -0.004 0.000 0.689 35 V HN 0.505 nan 8.190 nan 0.000 0.461 36 R N 0.007 120.505 120.500 -0.003 0.000 2.152 36 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 36 R C 2.295 178.594 176.300 -0.002 0.000 1.117 36 R CA 1.318 57.416 56.100 -0.003 0.000 0.981 36 R CB -0.300 29.999 30.300 -0.002 0.000 0.870 36 R HN 0.548 nan 8.270 nan 0.000 0.451 37 A N 0.503 123.322 122.820 -0.002 0.000 1.872 37 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 37 A C 2.264 179.847 177.584 -0.001 0.000 1.187 37 A CA 1.397 53.433 52.037 -0.001 0.000 0.614 37 A CB -0.538 18.461 19.000 -0.001 0.000 0.826 37 A HN 0.389 nan 8.150 nan 0.000 0.442 38 A N -0.740 122.079 122.820 -0.002 0.000 1.898 38 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 38 A C 2.092 179.675 177.584 -0.003 0.000 1.181 38 A CA 1.578 53.614 52.037 -0.002 0.000 0.620 38 A CB -0.570 18.429 19.000 -0.003 0.000 0.819 38 A HN 0.623 nan 8.150 nan 0.000 0.442 39 Q N -1.020 118.778 119.800 -0.004 0.000 2.291 39 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 39 Q C 2.180 178.177 176.000 -0.006 0.000 0.970 39 Q CA 1.089 56.889 55.803 -0.006 0.000 0.876 39 Q CB -0.213 28.521 28.738 -0.006 0.000 0.935 39 Q HN 0.717 nan 8.270 nan 0.000 0.455 40 A N 0.771 123.589 122.820 -0.003 0.000 1.956 40 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 40 A C 1.548 179.134 177.584 0.002 0.000 1.188 40 A CA 0.345 52.382 52.037 -0.001 0.000 0.675 40 A CB -0.007 18.995 19.000 0.003 0.000 0.845 40 A HN 0.233 nan 8.150 nan 0.000 0.455 41 N N 0.596 119.298 118.700 0.002 0.000 2.585 41 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 41 N C 1.260 176.771 175.510 0.003 0.000 1.102 41 N CA 1.274 54.327 53.050 0.004 0.000 0.920 41 N CB -0.212 38.277 38.487 0.003 0.000 0.963 41 N HN 0.780 nan 8.380 nan 0.000 0.447 42 R N -0.687 119.813 120.500 -0.001 0.000 2.432 42 R HA 0.291 4.630 4.340 -0.000 0.000 0.260 42 R C -0.110 176.185 176.300 -0.007 0.000 0.935 42 R CA -0.389 55.709 56.100 -0.003 0.000 1.080 42 R CB 0.248 30.546 30.300 -0.005 0.000 1.155 42 R HN -0.257 nan 8.270 nan 0.000 0.531 43 K N 2.043 122.438 120.400 -0.007 0.000 2.249 43 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 43 K C -0.436 176.161 176.600 -0.005 0.000 1.033 43 K CA -0.123 56.154 56.287 -0.018 0.000 0.946 43 K CB 1.206 33.694 32.500 -0.020 0.000 1.005 43 K HN 0.170 nan 8.250 nan 0.000 0.469 44 Q N 1.312 121.102 119.800 -0.017 0.000 2.259 44 Q HA 0.166 4.506 4.340 -0.000 0.000 0.246 44 Q C -0.532 175.502 176.000 0.057 0.000 0.920 44 Q CA -0.704 55.106 55.803 0.011 0.000 0.895 44 Q CB 1.040 29.777 28.738 0.000 0.000 1.220 44 Q HN 0.489 nan 8.270 nan 0.000 0.439 45 D N 0.848 121.307 120.400 0.099 0.000 2.382 45 D HA 0.175 4.815 4.640 -0.000 0.000 0.240 45 D C -0.569 175.896 176.300 0.276 0.000 1.146 45 D CA 0.571 54.678 54.000 0.178 0.000 0.897 45 D CB 0.514 41.374 40.800 0.100 0.000 1.197 45 D HN 0.453 nan 8.370 nan 0.000 0.432 46 Y N -2.072 118.229 120.300 0.001 0.000 2.967 46 Y HA 0.659 5.208 4.550 -0.000 0.000 0.311 46 Y C -0.258 175.643 175.900 0.001 0.000 1.555 46 Y CA -1.163 56.938 58.100 0.002 0.000 1.084 46 Y CB 1.143 39.604 38.460 0.002 0.000 1.508 46 Y HN 0.574 nan 8.280 nan 0.000 0.457 47 G N 0.780 109.509 108.800 -0.118 0.000 2.435 47 G HA2 0.365 4.325 3.960 -0.000 0.000 0.603 47 G HA3 0.365 4.325 3.960 -0.000 0.000 0.603 47 G C -1.068 173.794 174.900 -0.065 0.000 1.496 47 G CA -0.612 44.354 45.100 -0.224 0.000 0.896 47 G HN 1.229 nan 8.290 nan 0.000 0.657 48 S N 0.970 116.631 115.700 -0.065 0.000 2.596 48 S HA 0.487 4.957 4.470 -0.000 0.000 0.260 48 S C 0.331 174.919 174.600 -0.020 0.000 1.336 48 S CA -0.188 57.999 58.200 -0.021 0.000 0.993 48 S CB 1.337 64.524 63.200 -0.022 0.000 0.923 48 S HN 0.851 nan 8.310 nan 0.000 0.567 49 D N 0.296 120.698 120.400 0.004 0.000 2.458 49 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 49 D C 0.798 177.091 176.300 -0.012 0.000 1.146 49 D CA 0.281 54.293 54.000 0.020 0.000 0.877 49 D CB 0.513 41.345 40.800 0.052 0.000 1.176 49 D HN 0.684 nan 8.370 nan 0.000 0.461 50 E N 2.384 122.554 120.200 -0.049 0.000 2.409 50 E HA -0.183 4.166 4.350 -0.000 0.000 0.198 50 E C 0.460 176.872 176.600 -0.313 0.000 1.024 50 E CA 0.686 56.975 56.400 -0.186 0.000 0.861 50 E CB 0.145 29.693 29.700 -0.253 0.000 0.788 50 E HN 0.607 nan 8.360 nan 0.000 0.521 51 Y N -0.718 119.575 120.300 -0.012 0.000 2.481 51 Y HA 0.316 4.866 4.550 -0.000 0.000 0.247 51 Y C 0.670 176.562 175.900 -0.013 0.000 1.151 51 Y CA -0.574 57.518 58.100 -0.012 0.000 1.238 51 Y CB 0.751 39.206 38.460 -0.009 0.000 1.179 51 Y HN -0.119 nan 8.280 nan 0.000 0.524 52 A N 0.599 123.478 122.820 0.100 0.000 2.584 52 A HA 0.296 4.616 4.320 -0.000 0.000 0.239 52 A C 1.718 179.329 177.584 0.045 0.000 1.043 52 A CA 1.189 53.262 52.037 0.060 0.000 0.756 52 A CB -0.825 18.191 19.000 0.026 0.000 0.963 52 A HN 0.994 nan 8.150 nan 0.000 0.511 53 G N 1.157 109.981 108.800 0.039 0.000 2.196 53 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 53 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 53 G C 0.582 175.503 174.900 0.034 0.000 0.975 53 G CA 0.814 45.928 45.100 0.024 0.000 0.648 53 G HN 0.913 nan 8.290 nan 0.000 0.538 54 L N -0.343 120.925 121.223 0.075 0.000 2.616 54 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 54 L C 1.658 178.583 176.870 0.091 0.000 1.110 54 L CA -0.232 54.667 54.840 0.100 0.000 0.884 54 L CB 0.195 42.364 42.059 0.183 0.000 1.115 54 L HN 0.124 nan 8.230 nan 0.000 0.481 55 R N 0.596 121.133 120.500 0.061 0.000 3.710 55 R HA 0.205 4.545 4.340 -0.000 0.000 0.201 55 R C -0.245 176.056 176.300 0.000 0.000 1.641 55 R CA 0.109 56.215 56.100 0.011 0.000 1.390 55 R CB -0.136 30.161 30.300 -0.006 0.000 1.341 55 R HN -0.060 nan 8.270 nan 0.000 0.728 56 T N 0.425 114.981 114.554 0.002 0.000 2.827 56 T HA 0.278 4.628 4.350 -0.000 0.000 0.328 56 T C -2.473 172.225 174.700 -0.003 0.000 1.598 56 T CA -0.934 61.164 62.100 -0.004 0.000 1.043 56 T CB 1.848 70.712 68.868 -0.006 0.000 1.447 56 T HN 0.228 nan 8.240 nan 0.000 0.491 57 P HA 0.429 nan 4.420 nan 0.000 0.269 57 P C 0.138 177.434 177.300 -0.008 0.000 1.478 57 P CA -0.157 62.942 63.100 -0.002 0.000 1.045 57 P CB -0.169 31.532 31.700 0.002 0.000 1.512 58 A N 0.761 123.569 122.820 -0.021 0.000 2.608 58 A HA -0.027 4.293 4.320 -0.000 0.000 0.239 58 A C 0.271 177.826 177.584 -0.049 0.000 1.018 58 A CA 0.774 52.783 52.037 -0.047 0.000 0.766 58 A CB -0.272 18.694 19.000 -0.057 0.000 0.928 58 A HN 0.368 nan 8.150 nan 0.000 0.512 59 E N 1.231 121.385 120.200 -0.076 0.000 2.317 59 E HA 0.500 4.850 4.350 -0.000 0.000 0.270 59 E C -0.735 175.772 176.600 -0.155 0.000 0.885 59 E CA -0.523 55.843 56.400 -0.057 0.000 0.760 59 E CB 1.817 31.527 29.700 0.018 0.000 1.227 59 E HN 0.681 nan 8.360 nan 0.000 0.434 60 S N 2.772 118.411 115.700 -0.101 0.000 2.554 60 S HA 0.280 4.750 4.470 -0.000 0.000 0.278 60 S C 0.324 174.917 174.600 -0.010 0.000 1.242 60 S CA -0.505 57.608 58.200 -0.146 0.000 1.051 60 S CB 0.310 63.477 63.200 -0.054 0.000 0.986 60 S HN 0.572 nan 8.310 nan 0.000 0.502 61 F N 3.466 123.379 119.950 -0.061 0.000 2.802 61 F HA 0.201 4.728 4.527 -0.000 0.000 0.300 61 F C 1.943 177.642 175.800 -0.169 0.000 1.168 61 F CA -0.031 57.919 58.000 -0.084 0.000 1.433 61 F CB -0.357 38.611 39.000 -0.053 0.000 1.115 61 F HN 0.986 nan 8.300 nan 0.000 0.582 62 G N 0.640 109.353 108.800 -0.145 0.000 2.575 62 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 62 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 62 G C -0.236 174.320 174.900 -0.574 0.000 1.264 62 G CA -0.381 44.384 45.100 -0.559 0.000 0.935 62 G HN 0.227 nan 8.290 nan 0.000 0.568 63 S N 0.364 115.828 115.700 -0.394 0.000 2.584 63 S HA 0.639 5.109 4.470 -0.000 0.000 0.273 63 S C 1.202 175.797 174.600 -0.007 0.000 1.311 63 S CA 0.946 59.128 58.200 -0.030 0.000 1.034 63 S CB 1.337 64.593 63.200 0.094 0.000 0.939 63 S HN 2.343 nan 8.310 nan 0.000 0.513 64 G N 2.098 110.920 108.800 0.037 0.000 4.077 64 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.199 64 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.199 64 G C 0.435 175.351 174.900 0.026 0.000 1.302 64 G CA -0.325 44.785 45.100 0.017 0.000 0.918 64 G HN 0.654 nan 8.290 nan 0.000 0.369 65 R N 1.344 121.873 120.500 0.049 0.000 2.515 65 R HA 0.504 4.844 4.340 -0.000 0.000 0.294 65 R C 1.262 177.602 176.300 0.066 0.000 1.021 65 R CA 0.613 56.744 56.100 0.053 0.000 1.081 65 R CB 0.161 30.502 30.300 0.069 0.000 1.263 65 R HN 1.481 nan 8.270 nan 0.000 0.557 66 G N 1.184 110.026 108.800 0.069 0.000 2.273 66 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.280 66 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.280 66 G C -0.493 174.451 174.900 0.074 0.000 1.047 66 G CA 0.281 45.420 45.100 0.066 0.000 0.869 66 G HN 0.544 nan 8.290 nan 0.000 0.502 67 Q N -1.155 118.708 119.800 0.105 0.000 2.421 67 Q HA 0.711 5.051 4.340 -0.000 0.000 0.280 67 Q C 0.213 176.299 176.000 0.144 0.000 1.085 67 Q CA -0.540 55.324 55.803 0.100 0.000 0.807 67 Q CB 2.068 30.864 28.738 0.097 0.000 1.405 67 Q HN 0.871 nan 8.270 nan 0.000 0.419 68 A N 0.761 123.638 122.820 0.094 0.000 2.498 68 A HA 0.072 4.392 4.320 -0.000 0.000 0.239 68 A C -0.565 177.129 177.584 0.184 0.000 1.068 68 A CA 0.073 52.163 52.037 0.089 0.000 0.766 68 A CB -0.205 18.806 19.000 0.018 0.000 1.003 68 A HN 0.731 nan 8.150 nan 0.000 0.497 69 H N 1.321 120.390 119.070 -0.002 0.000 3.392 69 H HA 0.290 4.846 4.556 -0.000 0.000 0.253 69 H C -0.679 174.629 175.328 -0.033 0.000 1.682 69 H CA -0.486 55.558 56.048 -0.008 0.000 1.535 69 H CB -0.375 29.390 29.762 0.004 0.000 1.823 69 H HN 0.293 nan 8.280 nan 0.000 0.576 70 V N 4.275 124.217 119.914 0.048 0.000 2.495 70 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 70 V C -2.111 173.932 176.094 -0.085 0.000 1.031 70 V CA -2.379 59.911 62.300 -0.017 0.000 0.871 70 V CB 1.945 33.751 31.823 -0.030 0.000 0.988 70 V HN 0.470 nan 8.190 nan 0.000 0.432 71 P HA 0.252 nan 4.420 nan 0.000 0.266 71 P C -0.580 176.623 177.300 -0.162 0.000 1.215 71 P CA 0.157 63.183 63.100 -0.123 0.000 0.763 71 P CB 0.424 32.082 31.700 -0.070 0.000 0.806 72 K N 2.522 122.759 120.400 -0.272 0.000 2.295 72 K HA 0.624 4.944 4.320 -0.000 0.000 0.239 72 K C -0.645 175.838 176.600 -0.195 0.000 0.991 72 K CA -0.852 55.286 56.287 -0.249 0.000 0.845 72 K CB 1.598 33.890 32.500 -0.347 0.000 1.197 72 K HN 0.177 nan 8.250 nan 0.000 0.441 73 Q N 1.434 121.166 119.800 -0.114 0.000 2.334 73 Q HA 0.168 4.508 4.340 -0.000 0.000 0.249 73 Q C -1.722 174.264 176.000 -0.024 0.000 0.909 73 Q CA -0.058 55.713 55.803 -0.054 0.000 0.823 73 Q CB 0.809 29.525 28.738 -0.037 0.000 1.353 73 Q HN 0.602 nan 8.270 nan 0.000 0.433 74 D N 3.540 123.945 120.400 0.008 0.000 2.911 74 D HA -0.223 4.417 4.640 -0.000 0.000 0.227 74 D C 0.758 177.068 176.300 0.017 0.000 1.164 74 D CA 2.132 56.147 54.000 0.024 0.000 0.782 74 D CB -1.255 39.553 40.800 0.014 0.000 1.094 74 D HN 1.103 nan 8.370 nan 0.000 0.425 75 G N -1.380 107.423 108.800 0.005 0.000 2.258 75 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.233 75 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.233 75 G C 0.221 175.108 174.900 -0.022 0.000 1.006 75 G CA 0.117 45.218 45.100 0.002 0.000 0.620 75 G HN 0.343 nan 8.290 nan 0.000 0.511 76 R N 1.223 121.707 120.500 -0.027 0.000 2.357 76 R HA 0.788 5.128 4.340 -0.000 0.000 0.296 76 R C 0.649 176.917 176.300 -0.053 0.000 1.052 76 R CA 0.023 56.105 56.100 -0.030 0.000 0.988 76 R CB 0.619 30.906 30.300 -0.021 0.000 1.025 76 R HN 0.747 nan 8.270 nan 0.000 0.469 77 A N 2.892 125.681 122.820 -0.051 0.000 2.313 77 A HA 0.679 4.999 4.320 -0.000 0.000 0.261 77 A C 0.060 177.614 177.584 -0.050 0.000 1.090 77 A CA -0.146 51.853 52.037 -0.064 0.000 0.807 77 A CB 0.597 19.566 19.000 -0.052 0.000 1.055 77 A HN 0.688 nan 8.150 nan 0.000 0.492 78 R N -1.345 119.124 120.500 -0.052 0.000 2.728 78 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 78 R C 0.590 176.870 176.300 -0.032 0.000 1.030 78 R CA -0.178 55.900 56.100 -0.037 0.000 0.876 78 R CB 1.146 31.426 30.300 -0.033 0.000 1.259 78 R HN 1.010 nan 8.270 nan 0.000 0.468 79 R N -0.464 120.023 120.500 -0.021 0.000 1.195 79 R HA -0.214 4.126 4.340 -0.000 0.000 0.014 79 R C -0.245 176.040 176.300 -0.025 0.000 0.961 79 R CA 1.907 57.997 56.100 -0.017 0.000 1.984 79 R CB -1.871 28.421 30.300 -0.013 0.000 0.125 79 R HN 0.445 nan 8.270 nan 0.000 0.732 80 V N 0.292 120.188 119.914 -0.030 0.000 2.681 80 V HA 0.008 4.128 4.120 -0.000 0.000 0.306 80 V C -1.427 174.643 176.094 -0.040 0.000 1.077 80 V CA 0.101 62.380 62.300 -0.035 0.000 1.224 80 V CB 0.453 32.257 31.823 -0.032 0.000 0.879 80 V HN 0.388 nan 8.190 nan 0.000 0.494 81 P HA -0.250 nan 4.420 nan 0.000 0.218 81 P C 1.640 178.914 177.300 -0.042 0.000 1.152 81 P CA 2.076 65.142 63.100 -0.057 0.000 0.857 81 P CB -0.050 31.600 31.700 -0.083 0.000 0.787 82 Q N -0.951 118.827 119.800 -0.037 0.000 2.444 82 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 82 Q C 0.331 176.316 176.000 -0.025 0.000 0.948 82 Q CA 0.456 56.242 55.803 -0.028 0.000 0.946 82 Q CB -0.240 28.483 28.738 -0.026 0.000 1.027 82 Q HN 0.075 nan 8.270 nan 0.000 0.513 83 A N 1.046 123.850 122.820 -0.026 0.000 2.317 83 A HA 0.535 4.855 4.320 -0.000 0.000 0.327 83 A C -0.133 177.438 177.584 -0.021 0.000 1.178 83 A CA -0.681 51.341 52.037 -0.024 0.000 0.817 83 A CB 1.298 20.281 19.000 -0.028 0.000 1.189 83 A HN 0.107 nan 8.150 nan 0.000 0.489 84 V N 3.881 123.785 119.914 -0.017 0.000 2.720 84 V HA 0.038 4.158 4.120 -0.000 0.000 0.307 84 V C 0.662 176.748 176.094 -0.013 0.000 1.071 84 V CA 0.516 62.807 62.300 -0.013 0.000 1.199 84 V CB 0.025 31.841 31.823 -0.011 0.000 0.900 84 V HN 1.024 nan 8.190 nan 0.000 0.494 85 K N 0.828 121.221 120.400 -0.010 0.000 3.391 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.307 85 K C 0.434 177.028 176.600 -0.010 0.000 1.304 85 K CA 1.060 57.342 56.287 -0.008 0.000 0.904 85 K CB -1.837 30.658 32.500 -0.007 0.000 1.293 85 K HN 1.087 nan 8.250 nan 0.000 0.470 86 G N 1.030 109.821 108.800 -0.015 0.000 2.437 86 G HA2 0.496 4.456 3.960 -0.000 0.000 0.319 86 G HA3 0.496 4.456 3.960 -0.000 0.000 0.319 86 G C 0.289 175.176 174.900 -0.021 0.000 1.158 86 G CA -0.573 44.516 45.100 -0.019 0.000 0.899 86 G HN 0.317 nan 8.290 nan 0.000 0.502 87 R N -0.558 119.928 120.500 -0.023 0.000 2.873 87 R HA 0.256 4.596 4.340 -0.000 0.000 0.267 87 R C 0.140 176.411 176.300 -0.047 0.000 1.009 87 R CA -0.062 56.019 56.100 -0.031 0.000 1.152 87 R CB 0.183 30.459 30.300 -0.039 0.000 1.047 87 R HN 0.301 nan 8.270 nan 0.000 0.470 88 S N 0.379 116.048 115.700 -0.053 0.000 2.452 88 S HA 0.361 4.831 4.470 -0.000 0.000 0.284 88 S C 1.160 175.698 174.600 -0.103 0.000 1.171 88 S CA -0.052 58.111 58.200 -0.061 0.000 1.064 88 S CB 1.161 64.336 63.200 -0.042 0.000 0.967 88 S HN 0.708 nan 8.310 nan 0.000 0.484 89 A N 4.787 127.514 122.820 -0.155 0.000 1.852 89 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 89 A C 0.685 178.033 177.584 -0.392 0.000 1.215 89 A CA 1.456 53.299 52.037 -0.324 0.000 0.641 89 A CB -0.666 18.090 19.000 -0.408 0.000 0.838 89 A HN 0.915 nan 8.150 nan 0.000 0.450 90 H N -0.403 118.645 119.070 -0.037 0.000 2.736 90 H HA 0.444 5.000 4.556 -0.000 0.000 0.271 90 H C -2.528 172.769 175.328 -0.053 0.000 1.184 90 H CA -1.849 54.172 56.048 -0.045 0.000 1.378 90 H CB 0.378 30.118 29.762 -0.036 0.000 1.428 90 H HN 0.488 nan 8.280 nan 0.000 0.500 91 P HA 0.389 nan 4.420 nan 0.000 0.286 91 P C -2.842 174.403 177.300 -0.092 0.000 1.292 91 P CA -2.126 60.954 63.100 -0.034 0.000 0.842 91 P CB 1.073 32.742 31.700 -0.051 0.000 1.207 92 P HA 0.196 nan 4.420 nan 0.000 0.267 92 P C -0.477 176.626 177.300 -0.329 0.000 1.205 92 P CA 0.414 63.289 63.100 -0.375 0.000 0.765 92 P CB 0.250 31.526 31.700 -0.706 0.000 0.828 93 K N 1.684 121.921 120.400 -0.272 0.000 2.203 93 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 93 K C 1.025 177.524 176.600 -0.167 0.000 0.944 93 K CA -0.651 55.529 56.287 -0.179 0.000 0.829 93 K CB 1.269 33.704 32.500 -0.108 0.000 1.125 93 K HN 0.204 nan 8.250 nan 0.000 0.430 94 T N 1.662 116.153 114.554 -0.105 0.000 2.770 94 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 94 T C 0.983 175.664 174.700 -0.031 0.000 1.039 94 T CA 1.433 63.502 62.100 -0.051 0.000 1.142 94 T CB -0.073 68.781 68.868 -0.023 0.000 0.868 94 T HN 0.584 nan 8.240 nan 0.000 0.435 95 E N 1.439 121.617 120.200 -0.036 0.000 2.301 95 E HA -0.112 4.238 4.350 -0.000 0.000 0.202 95 E C 0.983 177.570 176.600 -0.021 0.000 1.017 95 E CA 0.797 57.182 56.400 -0.025 0.000 0.831 95 E CB -0.259 29.423 29.700 -0.031 0.000 0.742 95 E HN 0.453 nan 8.360 nan 0.000 0.491 96 K N 1.674 122.056 120.400 -0.029 0.000 2.382 96 K HA -0.039 4.281 4.320 -0.000 0.000 0.275 96 K C -0.483 176.119 176.600 0.004 0.000 1.009 96 K CA -0.223 56.053 56.287 -0.018 0.000 0.970 96 K CB 0.552 33.034 32.500 -0.030 0.000 0.934 96 K HN -0.166 nan 8.250 nan 0.000 0.479 97 D N 3.593 123.996 120.400 0.006 0.000 2.313 97 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 97 D C -0.223 176.090 176.300 0.023 0.000 1.142 97 D CA -0.232 53.776 54.000 0.014 0.000 0.847 97 D CB 0.756 41.560 40.800 0.007 0.000 1.082 97 D HN 0.540 nan 8.370 nan 0.000 0.480 98 R N 2.140 122.661 120.500 0.035 0.000 2.552 98 R HA 0.156 4.496 4.340 -0.000 0.000 0.314 98 R C 0.411 176.727 176.300 0.027 0.000 1.041 98 R CA -0.411 55.714 56.100 0.041 0.000 1.076 98 R CB 0.100 30.442 30.300 0.069 0.000 1.290 98 R HN 0.382 nan 8.270 nan 0.000 0.563 99 S N 0.403 116.115 115.700 0.019 0.000 2.608 99 S HA 0.585 5.055 4.470 -0.000 0.000 0.291 99 S C -0.133 174.473 174.600 0.009 0.000 1.146 99 S CA -0.771 57.437 58.200 0.013 0.000 1.043 99 S CB 1.521 64.728 63.200 0.011 0.000 1.037 99 S HN 0.113 nan 8.310 nan 0.000 0.520 100 L N 1.843 123.070 121.223 0.007 0.000 2.362 100 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 100 L C -0.886 175.986 176.870 0.003 0.000 0.998 100 L CA -0.815 54.027 54.840 0.004 0.000 0.820 100 L CB 1.798 43.859 42.059 0.004 0.000 1.270 100 L HN 0.646 nan 8.230 nan 0.000 0.415 101 D N 2.538 122.939 120.400 0.002 0.000 2.283 101 D HA 0.613 5.253 4.640 -0.000 0.000 0.248 101 D C -0.933 175.367 176.300 0.000 0.000 1.072 101 D CA -0.003 53.998 54.000 0.001 0.000 0.929 101 D CB 1.751 42.551 40.800 0.001 0.000 1.182 101 D HN 0.063 nan 8.370 nan 0.000 0.433 102 L N 2.442 123.665 121.223 -0.000 0.000 2.611 102 L HA 0.298 4.638 4.340 -0.000 0.000 0.263 102 L C -1.388 175.482 176.870 -0.001 0.000 0.969 102 L CA -0.670 54.169 54.840 -0.001 0.000 0.894 102 L CB 1.050 43.108 42.059 -0.002 0.000 1.229 102 L HN 0.207 nan 8.230 nan 0.000 0.416 103 N N 3.134 121.833 118.700 -0.001 0.000 2.219 103 N HA -0.092 4.648 4.740 -0.000 0.000 0.263 103 N C 0.874 176.382 175.510 -0.002 0.000 1.269 103 N CA 0.381 53.430 53.050 -0.001 0.000 0.831 103 N CB 0.589 39.075 38.487 -0.002 0.000 1.059 103 N HN 0.574 nan 8.380 nan 0.000 0.475 104 D N 2.723 123.123 120.400 -0.001 0.000 2.126 104 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 104 D C 1.324 177.623 176.300 -0.003 0.000 1.001 104 D CA 1.519 55.518 54.000 -0.001 0.000 0.841 104 D CB 0.193 40.993 40.800 -0.000 0.000 0.949 104 D HN 0.531 nan 8.370 nan 0.000 0.446 105 K N 0.643 121.042 120.400 -0.003 0.000 2.020 105 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 105 K C 2.180 178.777 176.600 -0.005 0.000 1.050 105 K CA 1.219 57.504 56.287 -0.004 0.000 0.929 105 K CB -0.242 32.257 32.500 -0.003 0.000 0.714 105 K HN 0.181 nan 8.250 nan 0.000 0.443 106 E N 0.654 120.851 120.200 -0.005 0.000 2.097 106 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 106 E C 2.232 178.827 176.600 -0.007 0.000 1.000 106 E CA 1.285 57.682 56.400 -0.006 0.000 0.804 106 E CB 0.068 29.765 29.700 -0.004 0.000 0.740 106 E HN 0.183 nan 8.360 nan 0.000 0.454 107 R N 0.240 120.736 120.500 -0.006 0.000 2.061 107 R HA -0.177 4.163 4.340 -0.000 0.000 0.230 107 R C 2.402 178.696 176.300 -0.010 0.000 1.140 107 R CA 1.897 57.993 56.100 -0.007 0.000 0.940 107 R CB -0.155 30.142 30.300 -0.005 0.000 0.839 107 R HN 0.219 nan 8.270 nan 0.000 0.429 108 Q N 0.426 120.221 119.800 -0.009 0.000 2.133 108 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 108 Q C 2.158 178.147 176.000 -0.018 0.000 0.991 108 Q CA 1.771 57.567 55.803 -0.012 0.000 0.867 108 Q CB -0.328 28.405 28.738 -0.008 0.000 0.911 108 Q HN 0.268 nan 8.270 nan 0.000 0.417 109 L N 0.727 121.940 121.223 -0.016 0.000 2.042 109 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 109 L C 2.156 179.012 176.870 -0.025 0.000 1.076 109 L CA 2.296 57.124 54.840 -0.019 0.000 0.749 109 L CB -0.960 41.090 42.059 -0.014 0.000 0.893 109 L HN 0.154 nan 8.230 nan 0.000 0.432 110 A N -1.324 121.483 122.820 -0.021 0.000 1.969 110 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 110 A C 2.225 179.791 177.584 -0.030 0.000 1.169 110 A CA 1.670 53.694 52.037 -0.023 0.000 0.635 110 A CB -0.979 18.012 19.000 -0.016 0.000 0.810 110 A HN 0.333 nan 8.150 nan 0.000 0.445 111 V N 0.105 120.001 119.914 -0.029 0.000 2.332 111 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 111 V C 2.612 178.670 176.094 -0.059 0.000 1.055 111 V CA 2.345 64.624 62.300 -0.035 0.000 1.038 111 V CB -0.910 30.898 31.823 -0.025 0.000 0.651 111 V HN 0.537 nan 8.190 nan 0.000 0.450 112 R N 0.071 120.532 120.500 -0.065 0.000 2.062 112 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 112 R C 2.723 178.951 176.300 -0.120 0.000 1.136 112 R CA 1.566 57.605 56.100 -0.102 0.000 0.948 112 R CB -0.781 29.473 30.300 -0.075 0.000 0.845 112 R HN 0.452 nan 8.270 nan 0.000 0.430 113 S N 0.492 116.146 115.700 -0.076 0.000 2.387 113 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 113 S C 2.030 176.589 174.600 -0.068 0.000 1.035 113 S CA 1.360 59.521 58.200 -0.065 0.000 1.014 113 S CB -0.203 62.974 63.200 -0.038 0.000 0.836 113 S HN 0.448 nan 8.310 nan 0.000 0.466 114 A N 1.342 124.126 122.820 -0.061 0.000 1.877 114 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 114 A C 2.128 179.669 177.584 -0.071 0.000 1.186 114 A CA 1.630 53.638 52.037 -0.048 0.000 0.620 114 A CB -1.016 17.963 19.000 -0.035 0.000 0.822 114 A HN 0.540 nan 8.150 nan 0.000 0.443 115 L N -0.088 121.060 121.223 -0.124 0.000 2.013 115 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 115 L C 2.749 179.389 176.870 -0.383 0.000 1.073 115 L CA 2.290 56.994 54.840 -0.227 0.000 0.753 115 L CB -0.995 40.869 42.059 -0.325 0.000 0.890 115 L HN 0.393 nan 8.230 nan 0.000 0.432 116 A N -0.742 121.880 122.820 -0.331 0.000 1.877 116 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 116 A C 2.395 179.960 177.584 -0.031 0.000 1.186 116 A CA 1.748 53.656 52.037 -0.215 0.000 0.620 116 A CB -1.221 17.706 19.000 -0.121 0.000 0.822 116 A HN 0.540 nan 8.150 nan 0.000 0.443 117 A N -0.744 122.059 122.820 -0.028 0.000 2.194 117 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 117 A C 2.086 179.696 177.584 0.043 0.000 1.162 117 A CA 2.174 54.218 52.037 0.012 0.000 0.674 117 A CB -1.171 17.829 19.000 0.001 0.000 0.789 117 A HN 0.493 nan 8.150 nan 0.000 0.470 118 T N -0.178 114.421 114.554 0.076 0.000 2.904 118 T HA 0.092 4.442 4.350 -0.000 0.000 0.267 118 T C 2.105 176.901 174.700 0.161 0.000 1.059 118 T CA 1.168 63.350 62.100 0.137 0.000 1.137 118 T CB -0.240 68.800 68.868 0.286 0.000 0.879 118 T HN 0.604 nan 8.240 nan 0.000 0.467 119 A N 1.408 124.357 122.820 0.216 0.000 2.066 119 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 119 A C 1.352 178.988 177.584 0.086 0.000 1.157 119 A CA 0.486 52.613 52.037 0.149 0.000 0.670 119 A CB -0.245 18.878 19.000 0.204 0.000 0.804 119 A HN 0.370 nan 8.150 nan 0.000 0.453 120 D N 0.773 121.222 120.400 0.082 0.000 2.416 120 D HA 0.381 5.021 4.640 -0.000 0.000 0.240 120 D C 1.234 177.582 176.300 0.081 0.000 1.250 120 D CA 0.507 54.545 54.000 0.064 0.000 0.967 120 D CB 0.789 41.620 40.800 0.052 0.000 1.059 120 D HN 0.188 nan 8.370 nan 0.000 0.512 121 A N 4.053 126.928 122.820 0.092 0.000 2.139 121 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 121 A C 1.700 179.398 177.584 0.190 0.000 1.159 121 A CA 1.205 53.337 52.037 0.157 0.000 0.662 121 A CB 0.020 19.077 19.000 0.095 0.000 0.796 121 A HN 0.571 nan 8.150 nan 0.000 0.463 122 D N -0.440 120.029 120.400 0.115 0.000 2.201 122 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 122 D C 2.021 178.380 176.300 0.098 0.000 0.961 122 D CA 0.603 54.668 54.000 0.107 0.000 0.861 122 D CB -0.127 40.712 40.800 0.065 0.000 0.997 122 D HN 0.440 nan 8.370 nan 0.000 0.486 123 L N 1.038 122.304 121.223 0.072 0.000 1.971 123 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 123 L C 2.686 179.587 176.870 0.052 0.000 1.072 123 L CA 0.958 55.830 54.840 0.052 0.000 0.758 123 L CB -0.732 41.350 42.059 0.038 0.000 0.889 123 L HN -0.079 nan 8.230 nan 0.000 0.433 124 V N 0.394 120.329 119.914 0.036 0.000 2.250 124 V HA -0.412 3.708 4.120 -0.000 0.000 0.253 124 V C 2.747 178.820 176.094 -0.036 0.000 1.065 124 V CA 2.219 64.486 62.300 -0.055 0.000 1.039 124 V CB -1.142 30.596 31.823 -0.141 0.000 0.647 124 V HN 0.572 nan 8.190 nan 0.000 0.446 125 A N -0.558 122.324 122.820 0.103 0.000 1.972 125 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 125 A C 1.924 179.565 177.584 0.095 0.000 1.169 125 A CA 1.992 54.134 52.037 0.176 0.000 0.635 125 A CB -0.551 18.655 19.000 0.344 0.000 0.810 125 A HN 0.592 nan 8.150 nan 0.000 0.446 126 D N -0.662 119.784 120.400 0.077 0.000 2.091 126 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 126 D C 2.037 178.358 176.300 0.034 0.000 0.980 126 D CA 1.204 55.234 54.000 0.050 0.000 0.831 126 D CB -0.427 40.400 40.800 0.044 0.000 0.987 126 D HN 0.457 nan 8.370 nan 0.000 0.460 127 R N -0.290 120.238 120.500 0.047 0.000 2.154 127 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 127 R C 1.241 177.531 176.300 -0.017 0.000 1.155 127 R CA 2.011 58.137 56.100 0.043 0.000 0.979 127 R CB -0.012 30.360 30.300 0.119 0.000 0.869 127 R HN 0.376 nan 8.270 nan 0.000 0.452 128 G N -1.891 106.899 108.800 -0.018 0.000 2.901 128 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.194 128 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.194 128 G C -0.660 174.153 174.900 -0.145 0.000 1.020 128 G CA -0.044 44.997 45.100 -0.098 0.000 0.787 128 G HN 0.474 nan 8.290 nan 0.000 0.477 129 H N 2.225 121.180 119.070 -0.192 0.000 3.167 129 H HA 0.346 4.902 4.556 -0.000 0.000 0.306 129 H C 0.086 175.258 175.328 -0.259 0.000 0.965 129 H CA 0.743 56.621 56.048 -0.283 0.000 1.408 129 H CB 0.593 30.067 29.762 -0.480 0.000 1.406 129 H HN 0.079 nan 8.280 nan 0.000 0.576 130 E N 5.231 125.422 120.200 -0.016 0.000 2.044 130 E HA 0.190 4.540 4.350 -0.000 0.000 0.282 130 E C -0.408 176.336 176.600 0.240 0.000 1.031 130 E CA -0.212 56.255 56.400 0.112 0.000 0.824 130 E CB 0.222 29.955 29.700 0.054 0.000 1.076 130 E HN 0.601 nan 8.360 nan 0.000 0.395 131 F N -0.377 119.589 119.950 0.027 0.000 2.692 131 F HA 0.596 5.123 4.527 -0.000 0.000 0.320 131 F C -0.707 175.097 175.800 0.007 0.000 1.123 131 F CA -1.230 56.777 58.000 0.013 0.000 0.961 131 F CB 2.118 41.118 39.000 0.000 0.000 1.383 131 F HN -0.111 nan 8.300 nan 0.000 0.483 132 D N 2.015 122.380 120.400 -0.060 0.000 2.429 132 D HA 0.260 4.900 4.640 -0.000 0.000 0.255 132 D C -1.140 175.006 176.300 -0.256 0.000 1.257 132 D CA -0.150 53.728 54.000 -0.203 0.000 0.890 132 D CB 1.993 42.759 40.800 -0.058 0.000 1.267 132 D HN 0.633 nan 8.370 nan 0.000 0.521 133 R N 0.855 121.066 120.500 -0.482 0.000 2.716 133 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 133 R C -0.897 175.185 176.300 -0.364 0.000 1.028 133 R CA -0.429 55.475 56.100 -0.326 0.000 0.883 133 R CB 1.955 32.112 30.300 -0.237 0.000 1.250 133 R HN -0.109 nan 8.270 nan 0.000 0.465 134 D N 0.461 120.744 120.400 -0.194 0.000 2.615 134 D HA 0.052 4.692 4.640 -0.000 0.000 0.259 134 D C -0.267 175.980 176.300 -0.088 0.000 0.999 134 D CA 0.692 54.606 54.000 -0.143 0.000 0.938 134 D CB 0.490 41.239 40.800 -0.084 0.000 1.121 134 D HN 0.436 nan 8.370 nan 0.000 0.487 135 E N 0.460 120.625 120.200 -0.057 0.000 2.376 135 E HA 0.428 4.777 4.350 -0.000 0.000 0.254 135 E C -0.411 176.177 176.600 -0.021 0.000 1.213 135 E CA -0.345 56.037 56.400 -0.030 0.000 0.945 135 E CB 1.794 31.489 29.700 -0.008 0.000 1.057 135 E HN -0.218 nan 8.360 nan 0.000 0.479 136 V N 1.027 120.930 119.914 -0.018 0.000 2.811 136 V HA 0.140 4.260 4.120 -0.000 0.000 0.253 136 V C -2.626 173.448 176.094 -0.033 0.000 1.801 136 V CA -1.311 60.993 62.300 0.006 0.000 0.886 136 V CB 1.984 33.873 31.823 0.110 0.000 1.362 136 V HN 0.607 nan 8.190 nan 0.000 0.455 137 P HA 0.197 nan 4.420 nan 0.000 0.271 137 P C -0.398 176.866 177.300 -0.059 0.000 1.233 137 P CA 0.121 63.221 63.100 -0.000 0.000 0.789 137 P CB 0.753 32.503 31.700 0.082 0.000 0.951 138 V N 1.942 121.826 119.914 -0.050 0.000 2.427 138 V HA 0.061 4.181 4.120 -0.000 0.000 0.268 138 V C 0.691 176.730 176.094 -0.091 0.000 1.046 138 V CA -0.186 62.026 62.300 -0.146 0.000 0.970 138 V CB 0.804 32.497 31.823 -0.217 0.000 1.001 138 V HN 0.228 nan 8.190 nan 0.000 0.476 139 V N 6.474 126.344 119.914 -0.074 0.000 2.427 139 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 139 V C 0.030 176.154 176.094 0.049 0.000 1.034 139 V CA -0.313 61.986 62.300 -0.002 0.000 0.893 139 V CB 1.772 33.588 31.823 -0.012 0.000 0.982 139 V HN 0.618 nan 8.190 nan 0.000 0.452 140 V N 3.350 123.279 119.914 0.025 0.000 2.823 140 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 140 V C 0.160 176.308 176.094 0.090 0.000 1.072 140 V CA -0.796 61.533 62.300 0.047 0.000 0.937 140 V CB 2.670 34.441 31.823 -0.088 0.000 1.013 140 V HN 0.980 nan 8.190 nan 0.000 0.430 141 S N 1.100 116.872 115.700 0.119 0.000 2.549 141 S HA 0.028 4.498 4.470 -0.000 0.000 0.286 141 S C 0.661 175.353 174.600 0.152 0.000 1.314 141 S CA -0.357 57.912 58.200 0.116 0.000 1.062 141 S CB 0.405 63.666 63.200 0.103 0.000 0.865 141 S HN 0.725 nan 8.310 nan 0.000 0.498 142 D N 1.921 122.398 120.400 0.128 0.000 2.332 142 D HA -0.139 4.500 4.640 -0.000 0.000 0.209 142 D C 0.547 176.938 176.300 0.151 0.000 0.988 142 D CA 1.328 55.413 54.000 0.141 0.000 0.912 142 D CB -0.418 40.441 40.800 0.098 0.000 0.899 142 D HN 0.736 nan 8.370 nan 0.000 0.477 143 D N -1.168 119.316 120.400 0.141 0.000 2.338 143 D HA -0.024 4.616 4.640 -0.000 0.000 0.239 143 D C 1.243 177.635 176.300 0.154 0.000 1.095 143 D CA -0.087 53.983 54.000 0.115 0.000 0.888 143 D CB -0.239 40.614 40.800 0.087 0.000 0.899 143 D HN 0.180 nan 8.370 nan 0.000 0.525 144 F N 1.320 121.307 119.950 0.062 0.000 2.187 144 F HA 0.018 4.545 4.527 -0.000 0.000 0.295 144 F C 1.774 177.607 175.800 0.056 0.000 1.091 144 F CA 1.037 59.080 58.000 0.073 0.000 1.308 144 F CB 0.064 39.127 39.000 0.105 0.000 1.030 144 F HN -0.115 nan 8.300 nan 0.000 0.487 145 E N 0.081 120.288 120.200 0.011 0.000 2.455 145 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 145 E C 1.163 177.676 176.600 -0.144 0.000 1.045 145 E CA 0.938 57.274 56.400 -0.105 0.000 0.872 145 E CB -0.212 29.512 29.700 0.040 0.000 0.792 145 E HN 0.565 nan 8.360 nan 0.000 0.542 146 D N 0.074 120.403 120.400 -0.118 0.000 2.277 146 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 146 D C 0.903 177.125 176.300 -0.129 0.000 0.970 146 D CA 0.121 54.067 54.000 -0.090 0.000 0.874 146 D CB 0.240 41.019 40.800 -0.036 0.000 0.982 146 D HN 0.108 nan 8.370 nan 0.000 0.504 147 L N 0.770 121.879 121.223 -0.189 0.000 2.558 147 L HA -0.116 4.224 4.340 -0.000 0.000 0.301 147 L C 1.445 178.207 176.870 -0.179 0.000 1.267 147 L CA 0.004 54.735 54.840 -0.182 0.000 0.854 147 L CB 0.762 42.669 42.059 -0.255 0.000 1.103 147 L HN -0.152 nan 8.230 nan 0.000 0.522 148 V N -1.091 118.748 119.914 -0.125 0.000 3.165 148 V HA 0.089 4.209 4.120 -0.000 0.000 0.231 148 V C 0.304 176.343 176.094 -0.092 0.000 1.365 148 V CA 0.095 62.331 62.300 -0.108 0.000 1.286 148 V CB 0.352 32.129 31.823 -0.076 0.000 1.081 148 V HN 0.553 nan 8.190 nan 0.000 0.477 149 K N 1.831 122.188 120.400 -0.072 0.000 2.338 149 K HA 0.293 4.612 4.320 -0.000 0.000 0.290 149 K C 1.193 177.756 176.600 -0.061 0.000 1.069 149 K CA 0.122 56.375 56.287 -0.056 0.000 0.941 149 K CB 0.954 33.432 32.500 -0.038 0.000 1.023 149 K HN 0.236 nan 8.250 nan 0.000 0.477 150 T N 2.427 116.943 114.554 -0.065 0.000 2.649 150 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 150 T C 1.665 176.345 174.700 -0.033 0.000 1.036 150 T CA 1.435 63.496 62.100 -0.064 0.000 1.157 150 T CB 0.059 68.893 68.868 -0.056 0.000 0.861 150 T HN 0.488 nan 8.240 nan 0.000 0.445 151 Q N 0.584 120.369 119.800 -0.024 0.000 2.173 151 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 151 Q C 2.265 178.261 176.000 -0.007 0.000 0.989 151 Q CA 1.585 57.380 55.803 -0.014 0.000 0.872 151 Q CB -0.307 28.422 28.738 -0.016 0.000 0.909 151 Q HN 0.682 nan 8.270 nan 0.000 0.420 152 E N -0.593 119.603 120.200 -0.007 0.000 2.106 152 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 152 E C 1.978 178.607 176.600 0.048 0.000 0.984 152 E CA 1.000 57.407 56.400 0.011 0.000 0.806 152 E CB 0.178 29.878 29.700 -0.000 0.000 0.750 152 E HN 0.119 nan 8.360 nan 0.000 0.458 153 V N 0.691 120.638 119.914 0.055 0.000 2.759 153 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 153 V C 2.122 178.304 176.094 0.146 0.000 1.080 153 V CA 0.899 63.288 62.300 0.149 0.000 1.101 153 V CB -0.190 31.702 31.823 0.114 0.000 0.698 153 V HN 0.130 nan 8.190 nan 0.000 0.477 154 V N -0.236 119.719 119.914 0.068 0.000 2.323 154 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 154 V C 2.536 178.615 176.094 -0.025 0.000 1.041 154 V CA 2.137 64.450 62.300 0.021 0.000 1.025 154 V CB -0.552 31.244 31.823 -0.045 0.000 0.656 154 V HN 0.561 nan 8.190 nan 0.000 0.451 155 S N 0.449 116.142 115.700 -0.011 0.000 2.365 155 S HA -0.258 4.212 4.470 -0.000 0.000 0.221 155 S C 1.952 176.572 174.600 0.032 0.000 1.037 155 S CA 2.087 60.282 58.200 -0.007 0.000 1.060 155 S CB -0.648 62.559 63.200 0.011 0.000 0.974 155 S HN 0.422 nan 8.310 nan 0.000 0.427 156 L N 1.949 123.220 121.223 0.080 0.000 2.021 156 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 156 L C 2.000 178.928 176.870 0.097 0.000 1.074 156 L CA 1.711 56.618 54.840 0.110 0.000 0.760 156 L CB -0.884 41.284 42.059 0.181 0.000 0.889 156 L HN 0.336 nan 8.230 nan 0.000 0.433 157 L N -1.046 120.252 121.223 0.126 0.000 2.093 157 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 157 L C 2.479 179.415 176.870 0.108 0.000 1.085 157 L CA 1.386 56.307 54.840 0.134 0.000 0.755 157 L CB -0.604 41.596 42.059 0.235 0.000 0.904 157 L HN 0.357 nan 8.230 nan 0.000 0.435 158 E N 0.284 120.519 120.200 0.058 0.000 2.150 158 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 158 E C 2.250 178.875 176.600 0.042 0.000 0.985 158 E CA 0.994 57.416 56.400 0.036 0.000 0.814 158 E CB -0.103 29.551 29.700 -0.077 0.000 0.752 158 E HN 0.481 nan 8.360 nan 0.000 0.466 159 A N 0.664 123.508 122.820 0.039 0.000 2.067 159 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 159 A C 1.872 179.481 177.584 0.041 0.000 1.158 159 A CA 0.796 52.860 52.037 0.046 0.000 0.661 159 A CB -0.162 18.874 19.000 0.059 0.000 0.801 159 A HN 0.141 nan 8.150 nan 0.000 0.452 160 L N -0.925 120.310 121.223 0.020 0.000 2.667 160 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 160 L C -0.220 176.642 176.870 -0.013 0.000 1.138 160 L CA -0.010 54.806 54.840 -0.039 0.000 0.921 160 L CB -0.133 41.857 42.059 -0.115 0.000 1.180 160 L HN 0.275 nan 8.230 nan 0.000 0.487 161 D N -0.590 119.832 120.400 0.036 0.000 2.983 161 D HA -0.194 4.446 4.640 -0.000 0.000 0.225 161 D C 1.040 177.395 176.300 0.093 0.000 1.174 161 D CA 0.910 54.944 54.000 0.056 0.000 0.831 161 D CB -1.088 39.721 40.800 0.015 0.000 1.104 161 D HN 0.240 nan 8.370 nan 0.000 0.421 162 V N -0.171 119.807 119.914 0.107 0.000 3.621 162 V HA -0.024 4.096 4.120 -0.000 0.000 0.285 162 V C 1.826 178.015 176.094 0.158 0.000 1.346 162 V CA 0.818 63.199 62.300 0.135 0.000 1.104 162 V CB 0.128 31.989 31.823 0.062 0.000 0.913 162 V HN 0.267 nan 8.190 nan 0.000 0.432 163 H N 0.857 119.974 119.070 0.078 0.000 2.462 163 H HA 0.084 4.640 4.556 -0.000 0.000 0.292 163 H C 2.068 177.443 175.328 0.077 0.000 1.049 163 H CA 1.623 57.720 56.048 0.081 0.000 1.334 163 H CB 0.114 29.917 29.762 0.069 0.000 1.404 163 H HN 0.424 nan 8.280 nan 0.000 0.544 164 A N 0.277 123.089 122.820 -0.014 0.000 1.978 164 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 164 A C 2.155 179.684 177.584 -0.092 0.000 1.170 164 A CA 1.982 53.977 52.037 -0.070 0.000 0.636 164 A CB -0.742 18.284 19.000 0.044 0.000 0.810 164 A HN 0.634 nan 8.150 nan 0.000 0.448 165 D N -0.306 120.075 120.400 -0.032 0.000 2.149 165 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 165 D C 1.694 177.953 176.300 -0.068 0.000 0.990 165 D CA 1.337 55.321 54.000 -0.027 0.000 0.839 165 D CB -0.177 40.639 40.800 0.027 0.000 0.948 165 D HN 0.514 nan 8.370 nan 0.000 0.460 166 I N 0.429 120.929 120.570 -0.116 0.000 2.315 166 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 166 I C 1.563 177.585 176.117 -0.158 0.000 1.117 166 I CA 0.891 62.123 61.300 -0.113 0.000 1.404 166 I CB -0.240 37.706 38.000 -0.090 0.000 1.071 166 I HN 0.043 nan 8.210 nan 0.000 0.419 167 D N 0.541 120.781 120.400 -0.267 0.000 2.221 167 D HA -0.207 4.433 4.640 -0.000 0.000 0.204 167 D C 2.144 178.394 176.300 -0.083 0.000 0.982 167 D CA 0.967 54.870 54.000 -0.161 0.000 0.857 167 D CB -0.191 40.518 40.800 -0.153 0.000 0.934 167 D HN 0.353 nan 8.370 nan 0.000 0.475 168 R N 0.749 121.200 120.500 -0.082 0.000 2.062 168 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 168 R C 1.922 178.190 176.300 -0.053 0.000 1.128 168 R CA 1.157 57.221 56.100 -0.059 0.000 0.960 168 R CB -0.054 30.205 30.300 -0.068 0.000 0.855 168 R HN 0.012 nan 8.270 nan 0.000 0.432 169 A N 0.411 123.199 122.820 -0.054 0.000 2.235 169 A HA -0.064 4.256 4.320 -0.000 0.000 0.208 169 A C 0.726 178.296 177.584 -0.025 0.000 1.172 169 A CA 0.602 52.616 52.037 -0.038 0.000 0.786 169 A CB -0.156 18.828 19.000 -0.027 0.000 0.804 169 A HN 0.388 nan 8.150 nan 0.000 0.479 170 D N 1.112 121.496 120.400 -0.027 0.000 2.896 170 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 170 D C -0.822 175.472 176.300 -0.009 0.000 1.193 170 D CA 0.250 54.240 54.000 -0.016 0.000 0.983 170 D CB -0.243 40.549 40.800 -0.014 0.000 1.074 170 D HN 0.495 nan 8.370 nan 0.000 0.496 171 E N 0.617 120.814 120.200 -0.005 0.000 2.349 171 E HA 0.089 4.439 4.350 -0.000 0.000 0.290 171 E C -0.569 176.045 176.600 0.024 0.000 0.901 171 E CA -0.605 55.799 56.400 0.008 0.000 0.800 171 E CB 1.507 31.209 29.700 0.004 0.000 1.303 171 E HN 0.179 nan 8.360 nan 0.000 0.397 172 T N 0.206 114.789 114.554 0.048 0.000 2.909 172 T HA 0.375 4.725 4.350 -0.000 0.000 0.289 172 T C -0.000 174.779 174.700 0.132 0.000 1.005 172 T CA -0.757 61.409 62.100 0.109 0.000 1.084 172 T CB 1.780 70.744 68.868 0.160 0.000 0.975 172 T HN 0.292 nan 8.240 nan 0.000 0.509 173 K N 2.642 123.121 120.400 0.132 0.000 2.323 173 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 173 K C -0.871 175.746 176.600 0.028 0.000 0.947 173 K CA -0.857 55.468 56.287 0.064 0.000 0.819 173 K CB 1.035 33.551 32.500 0.027 0.000 1.109 173 K HN 0.697 nan 8.250 nan 0.000 0.429 174 I N 5.573 126.111 120.570 -0.053 0.000 2.281 174 I HA 0.095 4.265 4.170 -0.000 0.000 0.293 174 I C 0.125 176.160 176.117 -0.138 0.000 1.085 174 I CA -0.480 60.691 61.300 -0.215 0.000 1.257 174 I CB 0.676 38.526 38.000 -0.251 0.000 1.430 174 I HN 0.483 nan 8.210 nan 0.000 0.489 175 K N 4.658 124.982 120.400 -0.126 0.000 2.527 175 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 175 K C 0.299 176.852 176.600 -0.078 0.000 0.981 175 K CA -0.224 56.015 56.287 -0.080 0.000 1.009 175 K CB 0.519 32.980 32.500 -0.065 0.000 0.895 175 K HN 0.669 nan 8.250 nan 0.000 0.493 176 A N 2.090 124.878 122.820 -0.054 0.000 2.331 176 A HA 0.648 4.968 4.320 -0.000 0.000 0.283 176 A C 0.495 178.055 177.584 -0.042 0.000 1.142 176 A CA 0.462 52.471 52.037 -0.046 0.000 0.812 176 A CB 0.331 19.310 19.000 -0.034 0.000 1.074 176 A HN 0.825 nan 8.150 nan 0.000 0.497 177 G N 0.705 109.481 108.800 -0.040 0.000 2.423 177 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.684 177 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.684 177 G C 0.012 174.890 174.900 -0.037 0.000 1.309 177 G CA -0.096 44.983 45.100 -0.034 0.000 0.950 177 G HN 0.686 nan 8.290 nan 0.000 0.587 178 Q N -0.245 119.537 119.800 -0.030 0.000 2.472 178 Q HA 0.097 4.437 4.340 -0.000 0.000 0.208 178 Q C 2.553 178.534 176.000 -0.031 0.000 0.958 178 Q CA 0.955 56.741 55.803 -0.028 0.000 0.932 178 Q CB -0.042 28.685 28.738 -0.020 0.000 1.007 178 Q HN 0.944 nan 8.270 nan 0.000 0.508 179 G N 0.605 109.384 108.800 -0.034 0.000 2.485 179 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 179 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 179 G C 1.364 176.242 174.900 -0.036 0.000 1.115 179 G CA 1.133 46.212 45.100 -0.035 0.000 0.751 179 G HN 0.391 nan 8.290 nan 0.000 0.567 180 S N 1.221 116.892 115.700 -0.049 0.000 2.368 180 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 180 S C 2.561 177.138 174.600 -0.038 0.000 1.044 180 S CA 1.901 60.064 58.200 -0.061 0.000 1.062 180 S CB -0.581 62.572 63.200 -0.078 0.000 0.931 180 S HN 0.716 nan 8.310 nan 0.000 0.440 181 A N 0.607 123.409 122.820 -0.030 0.000 2.248 181 A HA 0.129 4.449 4.320 -0.000 0.000 0.210 181 A C 1.757 179.333 177.584 -0.013 0.000 1.174 181 A CA 0.525 52.551 52.037 -0.019 0.000 0.750 181 A CB -0.358 18.633 19.000 -0.016 0.000 0.780 181 A HN 0.660 nan 8.150 nan 0.000 0.478 182 R N -1.704 118.787 120.500 -0.015 0.000 2.629 182 R HA 0.310 4.650 4.340 -0.000 0.000 0.386 182 R C 1.047 177.343 176.300 -0.006 0.000 1.071 182 R CA 0.386 56.478 56.100 -0.013 0.000 1.104 182 R CB 0.269 30.557 30.300 -0.021 0.000 1.370 182 R HN 0.544 nan 8.270 nan 0.000 0.574 183 G N 2.053 110.854 108.800 0.002 0.000 2.179 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 183 G C 0.516 175.432 174.900 0.026 0.000 0.977 183 G CA -0.118 44.993 45.100 0.018 0.000 0.641 183 G HN 0.347 nan 8.290 nan 0.000 0.533 184 R N 0.329 120.834 120.500 0.007 0.000 3.534 184 R HA 0.346 4.686 4.340 -0.000 0.000 0.312 184 R C 1.577 177.872 176.300 -0.009 0.000 1.419 184 R CA 0.174 56.280 56.100 0.010 0.000 1.262 184 R CB 0.378 30.673 30.300 -0.008 0.000 1.437 184 R HN 0.400 nan 8.270 nan 0.000 0.627 185 K N 0.683 121.077 120.400 -0.011 0.000 2.002 185 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 185 K C -0.053 176.402 176.600 -0.241 0.000 1.048 185 K CA 1.389 57.584 56.287 -0.153 0.000 0.930 185 K CB 0.097 32.463 32.500 -0.224 0.000 0.714 185 K HN 0.082 nan 8.250 nan 0.000 0.438 186 Y N -0.356 119.937 120.300 -0.012 0.000 2.480 186 Y HA 0.354 4.904 4.550 -0.000 0.000 0.323 186 Y C -0.046 175.846 175.900 -0.014 0.000 1.267 186 Y CA -0.721 57.371 58.100 -0.012 0.000 1.336 186 Y CB 1.047 39.500 38.460 -0.011 0.000 1.361 186 Y HN 0.107 nan 8.280 nan 0.000 0.518 187 R N 0.569 121.174 120.500 0.175 0.000 2.644 187 R HA 0.565 4.905 4.340 -0.000 0.000 0.257 187 R C -2.035 174.304 176.300 0.065 0.000 1.082 187 R CA -0.976 55.173 56.100 0.082 0.000 0.927 187 R CB 1.317 31.639 30.300 0.037 0.000 1.258 187 R HN 0.835 nan 8.270 nan 0.000 0.459 188 R N 1.820 122.340 120.500 0.033 0.000 2.740 188 R HA 0.673 5.013 4.340 -0.000 0.000 0.273 188 R C -2.668 173.626 176.300 -0.009 0.000 0.998 188 R CA -2.111 53.997 56.100 0.014 0.000 0.900 188 R CB 1.603 31.909 30.300 0.011 0.000 1.223 188 R HN 0.513 nan 8.270 nan 0.000 0.466 189 P HA 0.074 nan 4.420 nan 0.000 0.265 189 P C -0.792 176.474 177.300 -0.056 0.000 1.193 189 P CA -0.019 63.047 63.100 -0.056 0.000 0.765 189 P CB 0.765 32.420 31.700 -0.074 0.000 0.823 190 A N 2.541 125.319 122.820 -0.070 0.000 2.340 190 A HA 0.531 4.851 4.320 -0.000 0.000 0.268 190 A C 0.876 178.416 177.584 -0.073 0.000 1.100 190 A CA 0.343 52.355 52.037 -0.041 0.000 0.803 190 A CB 0.080 19.067 19.000 -0.023 0.000 1.043 190 A HN 0.624 nan 8.150 nan 0.000 0.488 191 S N 1.982 117.692 115.700 0.016 0.000 4.333 191 S HA 0.549 5.019 4.470 -0.000 0.000 0.203 191 S C 0.101 174.813 174.600 0.188 0.000 1.107 191 S CA -0.446 57.797 58.200 0.071 0.000 1.753 191 S CB -0.471 62.759 63.200 0.051 0.000 1.009 191 S HN 0.572 nan 8.310 nan 0.000 0.779 192 I N 2.550 123.208 120.570 0.147 0.000 2.556 192 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 192 I C -0.729 175.443 176.117 0.091 0.000 1.114 192 I CA -0.360 60.965 61.300 0.043 0.000 1.418 192 I CB 0.904 38.887 38.000 -0.028 0.000 1.394 192 I HN 0.416 nan 8.210 nan 0.000 0.552 193 L N 8.051 129.230 121.223 -0.073 0.000 2.287 193 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 193 L C -1.175 175.608 176.870 -0.146 0.000 1.022 193 L CA 0.170 55.006 54.840 -0.007 0.000 0.814 193 L CB 0.619 42.632 42.059 -0.077 0.000 1.217 193 L HN 0.203 nan 8.230 nan 0.000 0.420 194 F N 5.168 125.075 119.950 -0.072 0.000 2.385 194 F HA 0.471 4.998 4.527 -0.000 0.000 0.360 194 F C 0.011 175.755 175.800 -0.094 0.000 1.122 194 F CA -0.687 57.270 58.000 -0.072 0.000 1.090 194 F CB 1.519 40.570 39.000 0.085 0.000 1.150 194 F HN 0.118 nan 8.300 nan 0.000 0.472 195 V N 3.511 123.364 119.914 -0.102 0.000 2.294 195 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 195 V C 0.335 176.442 176.094 0.021 0.000 1.027 195 V CA -0.688 61.533 62.300 -0.131 0.000 0.823 195 V CB 0.566 32.105 31.823 -0.472 0.000 1.030 195 V HN 0.896 nan 8.190 nan 0.000 0.457 196 T N 1.077 115.705 114.554 0.124 0.000 2.891 196 T HA 0.376 4.726 4.350 -0.000 0.000 0.294 196 T C 1.057 175.829 174.700 0.120 0.000 1.065 196 T CA 0.321 62.527 62.100 0.177 0.000 0.936 196 T CB 1.731 70.728 68.868 0.213 0.000 1.415 196 T HN 0.427 nan 8.240 nan 0.000 0.572 197 S N -1.301 114.469 115.700 0.117 0.000 2.731 197 S HA 0.147 4.617 4.470 -0.000 0.000 0.244 197 S C 1.116 175.756 174.600 0.067 0.000 1.084 197 S CA 0.343 58.597 58.200 0.091 0.000 0.877 197 S CB -0.435 62.822 63.200 0.095 0.000 0.798 197 S HN 0.695 nan 8.310 nan 0.000 0.496 198 D N 1.237 121.674 120.400 0.062 0.000 2.202 198 D HA 0.259 4.899 4.640 -0.000 0.000 0.214 198 D C 0.194 176.513 176.300 0.033 0.000 0.967 198 D CA 0.878 54.903 54.000 0.042 0.000 0.871 198 D CB 0.327 41.147 40.800 0.034 0.000 1.020 198 D HN 0.471 nan 8.370 nan 0.000 0.474 199 E N -0.864 119.356 120.200 0.033 0.000 2.372 199 E HA 0.328 4.678 4.350 -0.000 0.000 0.279 199 E C -2.723 173.893 176.600 0.026 0.000 0.946 199 E CA -1.943 54.469 56.400 0.021 0.000 0.769 199 E CB 2.446 32.148 29.700 0.003 0.000 1.230 199 E HN -0.195 nan 8.360 nan 0.000 0.442 200 P HA -0.100 nan 4.420 nan 0.000 0.264 200 P C -0.412 176.888 177.300 0.001 0.000 1.179 200 P CA 0.272 63.390 63.100 0.029 0.000 0.763 200 P CB 0.465 32.172 31.700 0.013 0.000 0.806 201 S N 2.186 117.894 115.700 0.014 0.000 2.465 201 S HA 0.020 4.490 4.470 -0.000 0.000 0.307 201 S C 1.230 175.751 174.600 -0.132 0.000 1.187 201 S CA -0.046 58.098 58.200 -0.093 0.000 1.141 201 S CB -0.822 62.321 63.200 -0.096 0.000 1.108 201 S HN 0.390 nan 8.310 nan 0.000 0.525 202 T N 4.906 119.385 114.554 -0.124 0.000 2.759 202 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 202 T C 2.087 176.705 174.700 -0.136 0.000 1.042 202 T CA 1.433 63.468 62.100 -0.108 0.000 1.140 202 T CB -0.353 68.461 68.868 -0.090 0.000 0.864 202 T HN 0.750 nan 8.240 nan 0.000 0.455 203 A N 1.139 123.847 122.820 -0.186 0.000 1.969 203 A HA 0.318 4.638 4.320 -0.000 0.000 0.218 203 A C 2.567 180.023 177.584 -0.213 0.000 1.169 203 A CA 1.561 53.484 52.037 -0.191 0.000 0.635 203 A CB -0.859 18.002 19.000 -0.232 0.000 0.810 203 A HN 0.518 nan 8.150 nan 0.000 0.445 204 A N 0.783 123.422 122.820 -0.301 0.000 1.861 204 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 204 A C 2.153 179.541 177.584 -0.327 0.000 1.199 204 A CA 1.365 53.124 52.037 -0.462 0.000 0.613 204 A CB -0.623 17.780 19.000 -0.995 0.000 0.846 204 A HN 0.656 nan 8.150 nan 0.000 0.446 205 R N 0.234 120.594 120.500 -0.233 0.000 2.224 205 R HA -0.321 4.019 4.340 -0.000 0.000 0.251 205 R C 1.539 177.788 176.300 -0.085 0.000 1.123 205 R CA 2.428 58.455 56.100 -0.122 0.000 0.944 205 R CB -1.211 29.042 30.300 -0.078 0.000 0.910 205 R HN 0.434 nan 8.270 nan 0.000 0.440 206 N N 0.509 119.160 118.700 -0.082 0.000 2.635 206 N HA 0.016 4.756 4.740 -0.000 0.000 0.191 206 N C -0.105 175.381 175.510 -0.039 0.000 1.155 206 N CA 0.331 53.348 53.050 -0.054 0.000 0.927 206 N CB -0.061 38.396 38.487 -0.050 0.000 0.976 206 N HN 0.260 nan 8.380 nan 0.000 0.448 207 L N 0.506 121.702 121.223 -0.045 0.000 2.452 207 L HA 0.211 4.551 4.340 -0.000 0.000 0.267 207 L C 0.673 177.553 176.870 0.017 0.000 1.188 207 L CA -0.875 53.964 54.840 -0.002 0.000 0.821 207 L CB 0.382 42.450 42.059 0.016 0.000 1.102 207 L HN 0.057 nan 8.230 nan 0.000 0.470 208 A N 2.338 125.173 122.820 0.025 0.000 2.553 208 A HA 0.330 4.650 4.320 -0.000 0.000 0.258 208 A C 1.305 178.904 177.584 0.024 0.000 1.069 208 A CA 0.521 52.566 52.037 0.014 0.000 0.767 208 A CB -0.778 18.225 19.000 0.005 0.000 0.997 208 A HN 1.146 nan 8.150 nan 0.000 0.512 209 G N 1.254 110.063 108.800 0.016 0.000 2.187 209 G HA2 0.087 4.047 3.960 -0.000 0.000 0.261 209 G HA3 0.087 4.047 3.960 -0.000 0.000 0.261 209 G C 0.515 175.450 174.900 0.058 0.000 1.000 209 G CA 0.681 45.795 45.100 0.022 0.000 0.718 209 G HN 2.206 nan 8.290 nan 0.000 0.519 210 A N -0.294 122.571 122.820 0.075 0.000 2.328 210 A HA 0.643 4.963 4.320 -0.000 0.000 0.284 210 A C -0.145 177.502 177.584 0.104 0.000 1.160 210 A CA -0.178 51.942 52.037 0.139 0.000 0.818 210 A CB 0.709 19.793 19.000 0.139 0.000 1.087 210 A HN 0.198 nan 8.150 nan 0.000 0.504 211 D N 0.420 120.906 120.400 0.144 0.000 2.342 211 D HA 0.545 5.185 4.640 -0.000 0.000 0.243 211 D C -0.294 176.091 176.300 0.141 0.000 1.019 211 D CA -0.001 54.057 54.000 0.096 0.000 0.864 211 D CB 1.989 42.828 40.800 0.064 0.000 1.315 211 D HN 0.523 nan 8.370 nan 0.000 0.468 212 V N -1.476 118.489 119.914 0.086 0.000 2.864 212 V HA 1.038 5.158 4.120 -0.000 0.000 0.314 212 V C -0.603 175.526 176.094 0.058 0.000 1.073 212 V CA -0.789 61.573 62.300 0.102 0.000 0.956 212 V CB 1.392 33.248 31.823 0.054 0.000 1.023 212 V HN 0.714 nan 8.190 nan 0.000 0.435 213 A N 1.833 124.687 122.820 0.057 0.000 2.601 213 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 213 A C -0.496 177.102 177.584 0.023 0.000 1.075 213 A CA -0.506 51.544 52.037 0.022 0.000 0.671 213 A CB 1.607 20.601 19.000 -0.010 0.000 1.277 213 A HN 0.955 nan 8.150 nan 0.000 0.417 214 T N 1.298 115.864 114.554 0.019 0.000 2.797 214 T HA 0.519 4.868 4.350 -0.000 0.000 0.279 214 T C 1.465 176.180 174.700 0.026 0.000 0.991 214 T CA 0.413 62.531 62.100 0.031 0.000 0.979 214 T CB 1.431 70.320 68.868 0.034 0.000 0.943 214 T HN 1.485 nan 8.240 nan 0.000 0.444 215 A N 2.866 125.712 122.820 0.043 0.000 1.997 215 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 215 A C 2.335 179.953 177.584 0.058 0.000 1.172 215 A CA 2.412 54.488 52.037 0.066 0.000 0.645 215 A CB -0.855 18.215 19.000 0.117 0.000 0.813 215 A HN 0.876 nan 8.150 nan 0.000 0.454 216 S N -0.264 115.465 115.700 0.048 0.000 2.481 216 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 216 S C 1.055 175.672 174.600 0.028 0.000 0.996 216 S CA 1.131 59.355 58.200 0.039 0.000 0.942 216 S CB -0.238 62.983 63.200 0.035 0.000 0.768 216 S HN 0.900 nan 8.310 nan 0.000 0.520 217 E N -0.468 119.746 120.200 0.022 0.000 2.794 217 E HA 0.347 4.697 4.350 -0.000 0.000 0.203 217 E C -0.234 176.370 176.600 0.007 0.000 0.953 217 E CA -0.418 55.991 56.400 0.014 0.000 1.284 217 E CB 0.071 29.778 29.700 0.012 0.000 1.077 217 E HN 0.175 nan 8.360 nan 0.000 0.508 218 V N 2.798 122.714 119.914 0.004 0.000 2.673 218 V HA 0.063 4.183 4.120 -0.000 0.000 0.303 218 V C -0.321 175.767 176.094 -0.009 0.000 1.046 218 V CA 0.449 62.742 62.300 -0.012 0.000 1.126 218 V CB 0.194 31.995 31.823 -0.036 0.000 0.934 218 V HN 0.580 nan 8.190 nan 0.000 0.487 219 N N 3.114 121.807 118.700 -0.012 0.000 2.815 219 N HA 0.421 5.161 4.740 -0.000 0.000 0.315 219 N C 0.639 176.140 175.510 -0.014 0.000 1.320 219 N CA -0.098 52.945 53.050 -0.010 0.000 0.846 219 N CB 0.663 39.146 38.487 -0.006 0.000 1.344 219 N HN 0.386 nan 8.380 nan 0.000 0.593 220 T N -0.319 114.228 114.554 -0.012 0.000 2.684 220 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 220 T C 1.104 175.799 174.700 -0.009 0.000 1.036 220 T CA 1.577 63.669 62.100 -0.013 0.000 1.148 220 T CB -0.433 68.428 68.868 -0.011 0.000 0.863 220 T HN 0.529 nan 8.240 nan 0.000 0.436 221 E N 0.837 121.033 120.200 -0.006 0.000 2.160 221 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 221 E C 1.943 178.542 176.600 -0.002 0.000 0.991 221 E CA 1.007 57.405 56.400 -0.003 0.000 0.810 221 E CB -0.133 29.566 29.700 -0.002 0.000 0.742 221 E HN 0.531 nan 8.360 nan 0.000 0.466 222 D N 0.550 120.946 120.400 -0.008 0.000 2.084 222 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 222 D C 1.972 178.262 176.300 -0.017 0.000 0.985 222 D CA 0.825 54.817 54.000 -0.013 0.000 0.826 222 D CB -0.048 40.736 40.800 -0.026 0.000 0.978 222 D HN 0.094 nan 8.370 nan 0.000 0.456 223 L N 0.528 121.738 121.223 -0.022 0.000 2.072 223 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 223 L C 1.355 178.223 176.870 -0.003 0.000 1.079 223 L CA 0.816 55.645 54.840 -0.018 0.000 0.752 223 L CB -1.155 40.894 42.059 -0.016 0.000 0.906 223 L HN -0.113 nan 8.230 nan 0.000 0.436 224 A N 1.171 123.990 122.820 -0.001 0.000 3.047 224 A HA 0.457 4.777 4.320 -0.000 0.000 0.337 224 A C -2.293 175.296 177.584 0.009 0.000 1.143 224 A CA -1.233 50.808 52.037 0.007 0.000 0.905 224 A CB -0.476 18.524 19.000 -0.000 0.000 1.088 224 A HN 0.013 nan 8.150 nan 0.000 0.488 225 P HA 0.141 nan 4.420 nan 0.000 0.267 225 P C 0.922 178.225 177.300 0.004 0.000 1.205 225 P CA 1.647 64.754 63.100 0.012 0.000 0.765 225 P CB 0.839 32.551 31.700 0.021 0.000 0.828 226 G N 3.044 111.844 108.800 -0.001 0.000 2.160 226 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.251 226 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.251 226 G C 0.874 175.772 174.900 -0.003 0.000 1.008 226 G CA 0.476 45.573 45.100 -0.005 0.000 0.724 226 G HN 1.003 nan 8.290 nan 0.000 0.514 227 G N -1.707 107.093 108.800 -0.001 0.000 2.168 227 G HA2 0.136 4.096 3.960 -0.000 0.000 0.263 227 G HA3 0.136 4.096 3.960 -0.000 0.000 0.263 227 G C 0.709 175.610 174.900 0.001 0.000 0.977 227 G CA 1.365 46.464 45.100 -0.001 0.000 0.659 227 G HN 2.362 nan 8.290 nan 0.000 0.533 228 A N 0.664 123.487 122.820 0.005 0.000 2.276 228 A HA 0.768 5.088 4.320 -0.000 0.000 0.300 228 A C -1.783 175.812 177.584 0.019 0.000 1.235 228 A CA -1.302 50.741 52.037 0.010 0.000 0.867 228 A CB 1.105 20.109 19.000 0.007 0.000 1.137 228 A HN 0.164 nan 8.150 nan 0.000 0.527 229 P HA 0.424 nan 4.420 nan 0.000 0.274 229 P C 0.624 177.939 177.300 0.024 0.000 1.237 229 P CA 1.015 64.123 63.100 0.015 0.000 0.793 229 P CB 0.781 32.485 31.700 0.008 0.000 0.977 230 G N 0.388 109.194 108.800 0.010 0.000 2.452 230 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.275 230 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.275 230 G C -0.157 174.697 174.900 -0.075 0.000 1.131 230 G CA -0.528 44.564 45.100 -0.013 0.000 1.031 230 G HN 0.686 nan 8.290 nan 0.000 0.511 231 R N 0.301 120.740 120.500 -0.103 0.000 2.308 231 R HA 0.498 4.838 4.340 -0.000 0.000 0.305 231 R C 0.680 176.632 176.300 -0.579 0.000 1.053 231 R CA -1.069 54.869 56.100 -0.269 0.000 0.957 231 R CB 0.375 30.653 30.300 -0.036 0.000 1.022 231 R HN 0.403 nan 8.270 nan 0.000 0.461 232 L N 5.450 125.876 121.223 -1.329 0.000 2.742 232 L HA 0.067 4.407 4.340 -0.000 0.000 0.275 232 L C -0.823 175.814 176.870 -0.388 0.000 1.141 232 L CA 1.155 55.544 54.840 -0.752 0.000 0.987 232 L CB -0.120 41.468 42.059 -0.784 0.000 1.319 232 L HN 0.699 nan 8.230 nan 0.000 0.478 233 T N 3.199 117.621 114.554 -0.220 0.000 2.923 233 T HA 0.661 5.011 4.350 -0.000 0.000 0.281 233 T C -0.527 174.063 174.700 -0.183 0.000 0.995 233 T CA -0.492 61.491 62.100 -0.195 0.000 0.985 233 T CB 2.075 70.911 68.868 -0.053 0.000 1.114 233 T HN 0.466 nan 8.240 nan 0.000 0.548 234 V N 1.672 121.404 119.914 -0.303 0.000 2.610 234 V HA 0.556 4.676 4.120 -0.000 0.000 0.288 234 V C -1.884 174.101 176.094 -0.182 0.000 1.055 234 V CA -0.853 61.295 62.300 -0.253 0.000 0.902 234 V CB 0.010 31.470 31.823 -0.606 0.000 1.030 234 V HN 0.691 nan 8.190 nan 0.000 0.448 235 F N 3.025 122.882 119.950 -0.155 0.000 2.380 235 F HA 0.704 5.231 4.527 -0.000 0.000 0.321 235 F C 1.052 176.810 175.800 -0.070 0.000 1.103 235 F CA -0.387 57.574 58.000 -0.065 0.000 1.067 235 F CB 1.542 40.538 39.000 -0.006 0.000 1.265 235 F HN 0.455 nan 8.300 nan 0.000 0.517 236 T N 0.128 114.799 114.554 0.196 0.000 2.907 236 T HA 0.138 4.488 4.350 -0.000 0.000 0.284 236 T C 1.116 175.906 174.700 0.150 0.000 1.004 236 T CA -0.392 61.798 62.100 0.150 0.000 1.063 236 T CB 0.993 69.974 68.868 0.189 0.000 0.992 236 T HN 0.780 nan 8.240 nan 0.000 0.483 237 E N 2.083 122.349 120.200 0.110 0.000 2.086 237 E HA -0.179 4.171 4.350 -0.000 0.000 0.205 237 E C 1.937 178.588 176.600 0.085 0.000 1.027 237 E CA 2.082 58.529 56.400 0.078 0.000 0.830 237 E CB -0.114 29.623 29.700 0.062 0.000 0.751 237 E HN 0.645 nan 8.360 nan 0.000 0.456 238 S N 0.200 115.957 115.700 0.095 0.000 2.400 238 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 238 S C 1.861 176.530 174.600 0.115 0.000 1.025 238 S CA 0.896 59.150 58.200 0.090 0.000 0.993 238 S CB -0.264 62.988 63.200 0.085 0.000 0.808 238 S HN 0.501 nan 8.310 nan 0.000 0.478 239 A N 1.864 124.776 122.820 0.153 0.000 1.835 239 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 239 A C 2.035 179.772 177.584 0.255 0.000 1.199 239 A CA 1.219 53.380 52.037 0.207 0.000 0.615 239 A CB -1.111 18.035 19.000 0.243 0.000 0.838 239 A HN 0.426 nan 8.150 nan 0.000 0.444 240 L N -1.028 120.351 121.223 0.261 0.000 2.171 240 L HA -0.342 3.998 4.340 -0.000 0.000 0.216 240 L C 2.753 179.677 176.870 0.090 0.000 1.084 240 L CA 1.652 56.561 54.840 0.115 0.000 0.771 240 L CB -0.309 41.708 42.059 -0.069 0.000 0.890 240 L HN 0.524 nan 8.230 nan 0.000 0.437 241 A N -0.981 121.892 122.820 0.088 0.000 1.871 241 A HA -0.203 4.117 4.320 -0.000 0.000 0.211 241 A C 2.124 179.763 177.584 0.092 0.000 1.207 241 A CA 1.059 53.137 52.037 0.069 0.000 0.620 241 A CB -0.453 18.577 19.000 0.050 0.000 0.860 241 A HN 0.464 nan 8.150 nan 0.000 0.450 242 E N -0.213 120.048 120.200 0.102 0.000 2.118 242 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 242 E C 1.536 178.204 176.600 0.113 0.000 0.992 242 E CA 1.321 57.778 56.400 0.096 0.000 0.804 242 E CB -0.125 29.631 29.700 0.093 0.000 0.741 242 E HN 0.269 nan 8.360 nan 0.000 0.458 243 V N 0.173 120.188 119.914 0.169 0.000 3.444 243 V HA -0.008 4.112 4.120 -0.000 0.000 0.271 243 V C 1.612 177.798 176.094 0.153 0.000 1.188 243 V CA 1.221 63.637 62.300 0.194 0.000 1.168 243 V CB -0.201 31.842 31.823 0.367 0.000 0.810 243 V HN 0.435 nan 8.190 nan 0.000 0.500 244 A N -0.634 122.264 122.820 0.130 0.000 2.081 244 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 244 A C 1.744 179.365 177.584 0.061 0.000 1.158 244 A CA 0.698 52.797 52.037 0.104 0.000 0.724 244 A CB -0.100 18.959 19.000 0.097 0.000 0.826 244 A HN 0.631 nan 8.150 nan 0.000 0.463 245 E N 0.155 120.387 120.200 0.053 0.000 2.437 245 E HA 0.097 4.446 4.350 -0.000 0.000 0.195 245 E C 0.047 176.664 176.600 0.028 0.000 1.029 245 E CA -0.421 56.001 56.400 0.036 0.000 0.948 245 E CB 0.363 30.083 29.700 0.033 0.000 1.082 245 E HN 0.306 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.516 120.500 0.027 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.110 56.100 0.017 0.000 0.921 246 R CB 0.000 30.311 30.300 0.018 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535