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 1s72_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 0.975 120.738 119.800 -0.063 0.000 2.226 2 Q HA 0.835 5.175 4.340 -0.000 0.000 0.256 2 Q C -1.042 174.900 176.000 -0.096 0.000 0.962 2 Q CA -0.678 55.082 55.803 -0.072 0.000 0.887 2 Q CB 1.739 30.444 28.738 -0.055 0.000 1.282 2 Q HN 0.613 nan 8.270 nan 0.000 0.449 3 A N 1.234 123.990 122.820 -0.107 0.000 2.340 3 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 3 A C -0.687 176.847 177.584 -0.084 0.000 1.195 3 A CA -0.822 51.143 52.037 -0.120 0.000 0.769 3 A CB 0.705 19.594 19.000 -0.185 0.000 1.163 3 A HN 0.640 nan 8.150 nan 0.000 0.472 4 T N 4.223 118.746 114.554 -0.052 0.000 2.775 4 T HA 0.275 4.625 4.350 -0.000 0.000 0.287 4 T C 0.497 175.138 174.700 -0.097 0.000 0.909 4 T CA 0.496 62.537 62.100 -0.099 0.000 1.081 4 T CB -0.784 68.024 68.868 -0.099 0.000 0.891 4 T HN 0.453 nan 8.240 nan 0.000 0.544 5 I N 3.545 124.035 120.570 -0.132 0.000 2.634 5 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 5 I C -0.230 175.781 176.117 -0.177 0.000 1.124 5 I CA -0.286 60.979 61.300 -0.058 0.000 1.417 5 I CB 0.359 38.331 38.000 -0.047 0.000 1.396 5 I HN 0.507 nan 8.210 nan 0.000 0.571 6 Y N 3.569 123.861 120.300 -0.014 0.000 2.468 6 Y HA 0.271 4.821 4.550 -0.000 0.000 0.342 6 Y C 0.232 176.142 175.900 0.017 0.000 1.021 6 Y CA -1.034 57.066 58.100 -0.001 0.000 1.079 6 Y CB 1.273 39.729 38.460 -0.007 0.000 1.226 6 Y HN 0.563 nan 8.280 nan 0.000 0.460 7 D N 1.215 121.713 120.400 0.162 0.000 2.432 7 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 7 D C 0.589 176.976 176.300 0.145 0.000 1.146 7 D CA -0.470 53.602 54.000 0.120 0.000 1.015 7 D CB 1.093 41.937 40.800 0.072 0.000 1.107 7 D HN 0.599 nan 8.370 nan 0.000 0.529 8 L N -0.273 121.025 121.223 0.124 0.000 2.642 8 L HA -0.075 4.265 4.340 -0.000 0.000 0.236 8 L C 0.728 177.660 176.870 0.104 0.000 1.169 8 L CA 0.765 55.682 54.840 0.129 0.000 0.851 8 L CB -0.446 41.681 42.059 0.114 0.000 0.968 8 L HN 0.306 nan 8.230 nan 0.000 0.453 9 D N -0.259 120.200 120.400 0.099 0.000 2.417 9 D HA 0.115 4.755 4.640 -0.000 0.000 0.207 9 D C 1.583 177.943 176.300 0.101 0.000 1.075 9 D CA 0.950 54.999 54.000 0.082 0.000 0.851 9 D CB 1.090 41.929 40.800 0.064 0.000 0.976 9 D HN 0.312 nan 8.370 nan 0.000 0.505 10 G N 1.452 110.342 108.800 0.149 0.000 2.141 10 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 10 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 10 G C 0.060 175.165 174.900 0.341 0.000 0.984 10 G CA -0.431 44.793 45.100 0.206 0.000 0.660 10 G HN 0.154 nan 8.290 nan 0.000 0.525 11 N N 1.542 120.374 118.700 0.220 0.000 2.456 11 N HA 0.485 5.224 4.740 -0.000 0.000 0.288 11 N C 0.785 176.273 175.510 -0.036 0.000 1.059 11 N CA 0.455 53.574 53.050 0.115 0.000 0.946 11 N CB 1.298 39.817 38.487 0.052 0.000 1.150 11 N HN 0.532 nan 8.380 nan 0.000 0.479 12 T N -1.513 112.913 114.554 -0.212 0.000 2.939 12 T HA -0.047 4.303 4.350 -0.000 0.000 0.319 12 T C 0.178 174.739 174.700 -0.232 0.000 1.082 12 T CA -0.065 61.769 62.100 -0.443 0.000 1.133 12 T CB 0.716 69.387 68.868 -0.328 0.000 1.019 12 T HN 0.508 nan 8.240 nan 0.000 0.548 13 D N 1.457 121.718 120.400 -0.233 0.000 3.118 13 D HA 0.365 5.005 4.640 -0.000 0.000 0.286 13 D C 0.678 176.914 176.300 -0.106 0.000 1.255 13 D CA 0.433 54.361 54.000 -0.119 0.000 0.748 13 D CB -0.074 40.685 40.800 -0.068 0.000 1.332 13 D HN 1.247 nan 8.370 nan 0.000 0.575 14 G N 1.781 110.512 108.800 -0.114 0.000 2.615 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 14 G C -0.763 174.074 174.900 -0.105 0.000 1.339 14 G CA -0.023 45.024 45.100 -0.089 0.000 0.884 14 G HN 0.554 nan 8.290 nan 0.000 0.559 15 E N -2.507 117.646 120.200 -0.078 0.000 2.388 15 E HA 0.614 4.964 4.350 -0.000 0.000 0.281 15 E C -1.060 175.503 176.600 -0.062 0.000 1.046 15 E CA -1.146 55.206 56.400 -0.079 0.000 0.825 15 E CB 1.701 31.352 29.700 -0.082 0.000 1.243 15 E HN 0.967 nan 8.360 nan 0.000 0.438 16 V N 0.572 120.446 119.914 -0.068 0.000 3.103 16 V HA 0.349 4.469 4.120 -0.000 0.000 0.318 16 V C -0.578 175.471 176.094 -0.076 0.000 1.114 16 V CA -0.993 61.270 62.300 -0.062 0.000 1.020 16 V CB 1.870 33.658 31.823 -0.059 0.000 1.085 16 V HN 0.709 nan 8.190 nan 0.000 0.446 17 D N 1.955 122.317 120.400 -0.064 0.000 2.312 17 D HA 0.273 4.913 4.640 -0.000 0.000 0.252 17 D C -0.259 175.983 176.300 -0.097 0.000 1.150 17 D CA -0.210 53.750 54.000 -0.066 0.000 0.870 17 D CB 1.700 42.476 40.800 -0.040 0.000 1.153 17 D HN 0.296 nan 8.370 nan 0.000 0.457 18 L N 5.788 126.932 121.223 -0.132 0.000 2.433 18 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 18 L C -2.000 174.824 176.870 -0.077 0.000 1.128 18 L CA -1.019 53.690 54.840 -0.218 0.000 0.875 18 L CB 0.085 41.981 42.059 -0.271 0.000 1.171 18 L HN 0.171 nan 8.230 nan 0.000 0.463 19 P HA -0.018 nan 4.420 nan 0.000 0.269 19 P C -0.133 177.269 177.300 0.170 0.000 1.211 19 P CA -0.118 63.049 63.100 0.110 0.000 0.781 19 P CB 0.674 32.469 31.700 0.159 0.000 0.877 20 D N 0.724 121.179 120.400 0.091 0.000 2.133 20 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 20 D C 1.843 178.178 176.300 0.059 0.000 0.997 20 D CA 1.724 55.763 54.000 0.065 0.000 0.840 20 D CB -0.955 39.863 40.800 0.029 0.000 0.947 20 D HN 0.291 nan 8.370 nan 0.000 0.452 21 V N -0.887 119.035 119.914 0.014 0.000 2.439 21 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 21 V C 2.007 178.006 176.094 -0.159 0.000 1.074 21 V CA 1.445 63.682 62.300 -0.105 0.000 1.076 21 V CB -1.413 30.279 31.823 -0.217 0.000 0.664 21 V HN 0.009 nan 8.190 nan 0.000 0.461 22 F N 1.032 120.950 119.950 -0.053 0.000 2.722 22 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 22 F C 2.202 177.980 175.800 -0.036 0.000 1.175 22 F CA 1.238 59.204 58.000 -0.057 0.000 1.462 22 F CB -0.447 38.495 39.000 -0.098 0.000 1.111 22 F HN 0.286 nan 8.300 nan 0.000 0.592 23 E N -1.278 118.976 120.200 0.089 0.000 2.526 23 E HA 0.060 4.410 4.350 -0.000 0.000 0.208 23 E C 0.430 177.041 176.600 0.018 0.000 0.997 23 E CA -0.039 56.393 56.400 0.054 0.000 0.961 23 E CB 0.347 30.073 29.700 0.044 0.000 1.030 23 E HN 0.035 nan 8.360 nan 0.000 0.483 24 T N 4.796 119.344 114.554 -0.010 0.000 2.831 24 T HA 0.015 4.365 4.350 -0.000 0.000 0.291 24 T C -2.278 172.416 174.700 -0.011 0.000 0.981 24 T CA -0.759 61.327 62.100 -0.023 0.000 1.174 24 T CB 0.325 69.161 68.868 -0.054 0.000 0.929 24 T HN 0.054 nan 8.240 nan 0.000 0.532 25 P HA 0.036 nan 4.420 nan 0.000 0.263 25 P C -0.190 177.109 177.300 -0.001 0.000 1.195 25 P CA -0.221 62.880 63.100 0.001 0.000 0.762 25 P CB 0.300 32.001 31.700 0.002 0.000 0.799 26 V N 5.484 125.401 119.914 0.005 0.000 2.458 26 V HA -0.041 4.079 4.120 -0.000 0.000 0.287 26 V C 1.298 177.395 176.094 0.005 0.000 1.009 26 V CA 0.675 62.979 62.300 0.006 0.000 1.091 26 V CB -0.752 31.081 31.823 0.016 0.000 0.960 26 V HN 0.486 nan 8.190 nan 0.000 0.476 27 R N 3.864 124.365 120.500 0.000 0.000 2.396 27 R HA 0.268 4.608 4.340 -0.000 0.000 0.292 27 R C 1.322 177.623 176.300 0.002 0.000 1.240 27 R CA 0.361 56.462 56.100 0.001 0.000 1.270 27 R CB 0.693 30.991 30.300 -0.003 0.000 1.108 27 R HN 0.805 nan 8.270 nan 0.000 0.573 28 S N 1.365 117.069 115.700 0.006 0.000 2.447 28 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 28 S C 1.210 175.813 174.600 0.005 0.000 1.006 28 S CA 1.134 59.339 58.200 0.007 0.000 0.957 28 S CB -0.148 63.058 63.200 0.010 0.000 0.773 28 S HN 0.712 nan 8.310 nan 0.000 0.507 29 D N 2.125 122.527 120.400 0.004 0.000 2.162 29 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 29 D C 2.028 178.329 176.300 0.001 0.000 0.967 29 D CA 0.649 54.650 54.000 0.003 0.000 0.840 29 D CB -0.576 40.226 40.800 0.002 0.000 0.972 29 D HN 0.466 nan 8.370 nan 0.000 0.482 30 L N 0.196 121.419 121.223 -0.000 0.000 2.109 30 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 30 L C 2.792 179.661 176.870 -0.002 0.000 1.086 30 L CA 0.494 55.333 54.840 -0.002 0.000 0.760 30 L CB -0.248 41.808 42.059 -0.004 0.000 0.910 30 L HN -0.057 nan 8.230 nan 0.000 0.437 31 I N 0.017 120.587 120.570 -0.001 0.000 2.252 31 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 31 I C 2.624 178.743 176.117 0.003 0.000 1.102 31 I CA 1.435 62.735 61.300 0.000 0.000 1.385 31 I CB -0.809 37.193 38.000 0.003 0.000 1.064 31 I HN 0.259 nan 8.210 nan 0.000 0.414 32 G N 0.692 109.494 108.800 0.004 0.000 2.432 32 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 32 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 32 G C 1.727 176.629 174.900 0.004 0.000 1.135 32 G CA 0.682 45.784 45.100 0.005 0.000 0.767 32 G HN 0.313 nan 8.290 nan 0.000 0.550 33 K N 0.432 120.833 120.400 0.002 0.000 2.103 33 K HA 0.146 4.465 4.320 -0.000 0.000 0.204 33 K C 2.760 179.361 176.600 0.002 0.000 1.052 33 K CA 1.016 57.305 56.287 0.002 0.000 0.945 33 K CB -0.222 32.279 32.500 0.001 0.000 0.722 33 K HN 0.204 nan 8.250 nan 0.000 0.443 34 A N 0.530 123.350 122.820 0.001 0.000 1.930 34 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 34 A C 2.146 179.732 177.584 0.003 0.000 1.175 34 A CA 1.342 53.380 52.037 0.001 0.000 0.627 34 A CB -0.419 18.581 19.000 -0.001 0.000 0.815 34 A HN 0.156 nan 8.150 nan 0.000 0.443 35 V N -0.355 119.561 119.914 0.004 0.000 2.379 35 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 35 V C 2.564 178.662 176.094 0.007 0.000 1.044 35 V CA 2.017 64.320 62.300 0.006 0.000 1.036 35 V CB -0.776 31.051 31.823 0.007 0.000 0.664 35 V HN 0.525 nan 8.190 nan 0.000 0.453 36 R N -0.051 120.453 120.500 0.006 0.000 2.091 36 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 36 R C 2.381 178.686 176.300 0.008 0.000 1.136 36 R CA 1.684 57.789 56.100 0.007 0.000 0.959 36 R CB -0.473 29.831 30.300 0.006 0.000 0.856 36 R HN 0.542 nan 8.270 nan 0.000 0.437 37 A N 0.472 123.296 122.820 0.007 0.000 1.898 37 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 37 A C 2.290 179.879 177.584 0.008 0.000 1.181 37 A CA 1.556 53.597 52.037 0.007 0.000 0.620 37 A CB -0.653 18.350 19.000 0.005 0.000 0.819 37 A HN 0.450 nan 8.150 nan 0.000 0.442 38 A N -0.710 122.114 122.820 0.008 0.000 1.933 38 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 38 A C 2.122 179.712 177.584 0.010 0.000 1.175 38 A CA 1.707 53.749 52.037 0.008 0.000 0.628 38 A CB -0.521 18.483 19.000 0.007 0.000 0.814 38 A HN 0.667 nan 8.150 nan 0.000 0.444 39 Q N -0.934 118.873 119.800 0.011 0.000 2.123 39 Q HA -0.002 4.338 4.340 -0.000 0.000 0.199 39 Q C 2.445 178.454 176.000 0.015 0.000 0.966 39 Q CA 1.082 56.892 55.803 0.012 0.000 0.845 39 Q CB -0.296 28.448 28.738 0.011 0.000 0.907 39 Q HN 0.687 nan 8.270 nan 0.000 0.439 40 A N 1.735 124.565 122.820 0.016 0.000 1.873 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 40 A C 1.697 179.294 177.584 0.022 0.000 1.186 40 A CA 1.289 53.338 52.037 0.020 0.000 0.616 40 A CB -0.486 18.525 19.000 0.018 0.000 0.823 40 A HN 0.292 nan 8.150 nan 0.000 0.442 41 N N 0.232 118.942 118.700 0.017 0.000 2.513 41 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 41 N C 1.417 176.938 175.510 0.018 0.000 1.056 41 N CA 1.493 54.553 53.050 0.016 0.000 0.907 41 N CB -0.327 38.167 38.487 0.012 0.000 0.954 41 N HN 0.814 nan 8.380 nan 0.000 0.445 42 R N -0.596 119.916 120.500 0.019 0.000 2.397 42 R HA 0.268 4.608 4.340 -0.000 0.000 0.241 42 R C 0.000 176.314 176.300 0.024 0.000 0.914 42 R CA -0.355 55.756 56.100 0.019 0.000 1.071 42 R CB 0.245 30.554 30.300 0.015 0.000 1.116 42 R HN -0.249 nan 8.270 nan 0.000 0.524 43 K N 2.189 122.608 120.400 0.031 0.000 2.326 43 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 43 K C -0.402 176.233 176.600 0.058 0.000 1.018 43 K CA 0.098 56.410 56.287 0.042 0.000 0.962 43 K CB 0.960 33.492 32.500 0.054 0.000 0.953 43 K HN 0.186 nan 8.250 nan 0.000 0.475 44 Q N 1.466 121.307 119.800 0.068 0.000 2.235 44 Q HA 0.177 4.517 4.340 -0.000 0.000 0.250 44 Q C -0.673 175.422 176.000 0.159 0.000 0.909 44 Q CA -0.806 55.048 55.803 0.085 0.000 0.910 44 Q CB 1.167 29.943 28.738 0.062 0.000 1.223 44 Q HN 0.478 nan 8.270 nan 0.000 0.432 45 D N 1.528 122.002 120.400 0.122 0.000 2.399 45 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 45 D C -0.681 175.740 176.300 0.202 0.000 1.133 45 D CA 0.696 54.766 54.000 0.117 0.000 0.890 45 D CB 0.440 41.261 40.800 0.036 0.000 1.201 45 D HN 0.385 nan 8.370 nan 0.000 0.432 46 Y N -1.588 118.714 120.300 0.004 0.000 2.744 46 Y HA 0.711 5.261 4.550 -0.000 0.000 0.330 46 Y C -0.332 175.570 175.900 0.004 0.000 1.263 46 Y CA -1.154 56.949 58.100 0.004 0.000 1.065 46 Y CB 1.354 39.816 38.460 0.005 0.000 1.306 46 Y HN 0.542 nan 8.280 nan 0.000 0.459 47 G N 0.444 109.282 108.800 0.064 0.000 2.368 47 G HA2 0.446 4.406 3.960 -0.000 0.000 0.301 47 G HA3 0.446 4.406 3.960 -0.000 0.000 0.301 47 G C -1.279 173.649 174.900 0.048 0.000 1.640 47 G CA -0.571 44.501 45.100 -0.046 0.000 0.941 47 G HN 1.267 nan 8.290 nan 0.000 0.695 48 S N 0.625 116.347 115.700 0.037 0.000 2.589 48 S HA 0.436 4.906 4.470 -0.000 0.000 0.265 48 S C 0.258 174.869 174.600 0.018 0.000 1.342 48 S CA -0.168 58.055 58.200 0.039 0.000 1.005 48 S CB 1.444 64.662 63.200 0.031 0.000 0.909 48 S HN 0.786 nan 8.310 nan 0.000 0.555 49 D N 0.916 121.334 120.400 0.029 0.000 2.450 49 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 49 D C 1.240 177.543 176.300 0.004 0.000 1.162 49 D CA 0.056 54.077 54.000 0.035 0.000 0.879 49 D CB 0.601 41.437 40.800 0.061 0.000 1.163 49 D HN 0.602 nan 8.370 nan 0.000 0.472 50 E N 3.299 123.478 120.200 -0.034 0.000 2.130 50 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 50 E C 1.038 177.483 176.600 -0.258 0.000 0.998 50 E CA 1.297 57.594 56.400 -0.173 0.000 0.806 50 E CB -0.180 29.361 29.700 -0.264 0.000 0.738 50 E HN 0.695 nan 8.360 nan 0.000 0.459 51 Y N 0.188 120.486 120.300 -0.004 0.000 2.485 51 Y HA 0.323 4.873 4.550 -0.000 0.000 0.260 51 Y C 0.863 176.761 175.900 -0.005 0.000 1.173 51 Y CA -0.349 57.748 58.100 -0.005 0.000 1.252 51 Y CB 0.494 38.951 38.460 -0.005 0.000 1.123 51 Y HN -0.129 nan 8.280 nan 0.000 0.524 52 A N 0.532 123.416 122.820 0.106 0.000 2.545 52 A HA 0.360 4.679 4.320 -0.000 0.000 0.253 52 A C 1.610 179.226 177.584 0.054 0.000 1.074 52 A CA 1.095 53.174 52.037 0.070 0.000 0.760 52 A CB -0.845 18.180 19.000 0.042 0.000 1.005 52 A HN 0.901 nan 8.150 nan 0.000 0.506 53 G N 1.318 110.150 108.800 0.052 0.000 2.225 53 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 53 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 53 G C 0.635 175.564 174.900 0.048 0.000 0.988 53 G CA 0.560 45.682 45.100 0.038 0.000 0.625 53 G HN 0.881 nan 8.290 nan 0.000 0.527 54 L N -0.164 121.112 121.223 0.089 0.000 2.607 54 L HA 0.320 4.660 4.340 -0.000 0.000 0.228 54 L C 1.656 178.579 176.870 0.088 0.000 1.123 54 L CA -0.158 54.748 54.840 0.111 0.000 0.890 54 L CB 0.237 42.420 42.059 0.206 0.000 1.103 54 L HN 0.056 nan 8.230 nan 0.000 0.468 55 R N 0.641 121.175 120.500 0.057 0.000 4.164 55 R HA 0.170 4.510 4.340 -0.000 0.000 0.195 55 R C -0.135 176.163 176.300 -0.003 0.000 1.712 55 R CA 0.134 56.236 56.100 0.004 0.000 1.457 55 R CB -0.083 30.211 30.300 -0.009 0.000 1.387 55 R HN -0.052 nan 8.270 nan 0.000 0.785 56 T N -0.483 114.070 114.554 -0.001 0.000 2.957 56 T HA 0.292 4.642 4.350 -0.000 0.000 0.336 56 T C -2.464 172.227 174.700 -0.015 0.000 1.462 56 T CA -1.247 60.848 62.100 -0.008 0.000 1.073 56 T CB 1.666 70.532 68.868 -0.002 0.000 1.319 56 T HN 0.175 nan 8.240 nan 0.000 0.485 57 P HA 0.409 nan 4.420 nan 0.000 0.266 57 P C 0.352 177.622 177.300 -0.050 0.000 1.381 57 P CA -0.170 62.910 63.100 -0.034 0.000 0.940 57 P CB -0.208 31.470 31.700 -0.037 0.000 1.435 58 A N 0.960 123.754 122.820 -0.043 0.000 2.616 58 A HA -0.013 4.307 4.320 -0.000 0.000 0.234 58 A C 0.328 177.858 177.584 -0.089 0.000 1.024 58 A CA 0.782 52.783 52.037 -0.061 0.000 0.758 58 A CB -0.144 18.836 19.000 -0.033 0.000 0.939 58 A HN 0.299 nan 8.150 nan 0.000 0.510 59 E N 0.513 120.620 120.200 -0.155 0.000 2.393 59 E HA 0.456 4.806 4.350 -0.000 0.000 0.273 59 E C -0.873 175.571 176.600 -0.260 0.000 0.918 59 E CA -0.721 55.565 56.400 -0.191 0.000 0.773 59 E CB 2.060 31.623 29.700 -0.228 0.000 1.275 59 E HN 0.624 nan 8.360 nan 0.000 0.451 60 S N 0.666 116.253 115.700 -0.190 0.000 2.554 60 S HA 0.242 4.712 4.470 -0.000 0.000 0.278 60 S C 0.222 174.698 174.600 -0.207 0.000 1.242 60 S CA -0.421 57.700 58.200 -0.132 0.000 1.051 60 S CB 0.221 63.393 63.200 -0.047 0.000 0.986 60 S HN 0.477 nan 8.310 nan 0.000 0.502 61 F N 3.679 123.598 119.950 -0.051 0.000 2.558 61 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 61 F C 1.924 177.649 175.800 -0.125 0.000 1.119 61 F CA 0.868 58.831 58.000 -0.061 0.000 1.451 61 F CB -0.534 38.449 39.000 -0.028 0.000 1.091 61 F HN 0.999 nan 8.300 nan 0.000 0.563 62 G N -0.031 108.718 108.800 -0.086 0.000 2.593 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 62 G C -0.074 174.684 174.900 -0.238 0.000 1.312 62 G CA -0.502 44.330 45.100 -0.447 0.000 0.896 62 G HN 0.215 nan 8.290 nan 0.000 0.574 63 S N 0.060 115.686 115.700 -0.124 0.000 2.600 63 S HA 0.559 5.029 4.470 -0.000 0.000 0.265 63 S C 1.478 176.123 174.600 0.075 0.000 1.325 63 S CA 1.413 59.700 58.200 0.144 0.000 1.002 63 S CB 1.099 64.398 63.200 0.166 0.000 0.921 63 S HN 2.603 nan 8.310 nan 0.000 0.554 64 G N 1.111 109.954 108.800 0.072 0.000 2.481 64 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.200 64 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.200 64 G C 0.452 175.356 174.900 0.006 0.000 1.012 64 G CA -0.036 45.084 45.100 0.033 0.000 0.676 64 G HN 0.713 nan 8.290 nan 0.000 0.488 65 R N 0.792 121.290 120.500 -0.004 0.000 2.613 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.361 65 R C 1.344 177.627 176.300 -0.028 0.000 1.072 65 R CA 0.564 56.636 56.100 -0.047 0.000 1.089 65 R CB 0.301 30.520 30.300 -0.137 0.000 1.343 65 R HN 1.489 nan 8.270 nan 0.000 0.571 66 G N 1.252 110.056 108.800 0.005 0.000 2.249 66 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.273 66 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.273 66 G C -0.322 174.584 174.900 0.011 0.000 1.036 66 G CA 0.610 45.714 45.100 0.006 0.000 0.824 66 G HN 0.523 nan 8.290 nan 0.000 0.504 67 Q N -0.837 118.985 119.800 0.037 0.000 2.377 67 Q HA 0.750 5.090 4.340 -0.000 0.000 0.271 67 Q C 0.378 176.442 176.000 0.107 0.000 1.077 67 Q CA -0.083 55.752 55.803 0.053 0.000 0.820 67 Q CB 1.702 30.465 28.738 0.042 0.000 1.347 67 Q HN 0.930 nan 8.270 nan 0.000 0.444 68 A N 1.666 124.534 122.820 0.079 0.000 2.445 68 A HA 0.107 4.427 4.320 -0.000 0.000 0.242 68 A C -0.793 176.909 177.584 0.197 0.000 1.075 68 A CA 0.066 52.142 52.037 0.065 0.000 0.777 68 A CB -0.028 18.991 19.000 0.031 0.000 1.013 68 A HN 0.888 nan 8.150 nan 0.000 0.493 69 H N 0.974 120.073 119.070 0.047 0.000 3.392 69 H HA 0.300 4.856 4.556 -0.000 0.000 0.253 69 H C -0.741 174.614 175.328 0.045 0.000 1.682 69 H CA -0.427 55.653 56.048 0.054 0.000 1.535 69 H CB -0.317 29.467 29.762 0.038 0.000 1.823 69 H HN 0.275 nan 8.280 nan 0.000 0.576 70 V N 3.884 123.899 119.914 0.169 0.000 2.540 70 V HA 0.192 4.312 4.120 -0.000 0.000 0.302 70 V C -2.088 174.053 176.094 0.077 0.000 1.035 70 V CA -2.392 59.969 62.300 0.102 0.000 0.873 70 V CB 1.958 33.832 31.823 0.084 0.000 0.992 70 V HN 0.455 nan 8.190 nan 0.000 0.428 71 P HA 0.186 nan 4.420 nan 0.000 0.262 71 P C -0.706 176.599 177.300 0.009 0.000 1.182 71 P CA 0.282 63.377 63.100 -0.009 0.000 0.761 71 P CB 0.377 32.068 31.700 -0.015 0.000 0.795 72 K N 2.308 122.696 120.400 -0.019 0.000 2.435 72 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 72 K C -1.369 175.223 176.600 -0.014 0.000 0.954 72 K CA -0.926 55.383 56.287 0.036 0.000 0.820 72 K CB 1.874 34.483 32.500 0.183 0.000 1.292 72 K HN 0.201 nan 8.250 nan 0.000 0.436 73 L N 2.025 123.263 121.223 0.025 0.000 2.470 73 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 73 L C -1.328 175.568 176.870 0.044 0.000 0.964 73 L CA 0.050 54.897 54.840 0.011 0.000 0.839 73 L CB 1.783 43.839 42.059 -0.005 0.000 1.276 73 L HN 0.670 nan 8.230 nan 0.000 0.403 74 D N 4.215 124.649 120.400 0.056 0.000 2.708 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 74 D C 1.073 177.418 176.300 0.076 0.000 1.146 74 D CA 1.673 55.710 54.000 0.061 0.000 0.662 74 D CB -1.043 39.778 40.800 0.036 0.000 1.059 74 D HN 1.234 nan 8.370 nan 0.000 0.428 75 G N -0.068 108.807 108.800 0.124 0.000 2.258 75 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.274 75 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.274 75 G C 0.298 175.250 174.900 0.086 0.000 1.021 75 G CA 0.814 45.986 45.100 0.121 0.000 0.798 75 G HN 0.645 nan 8.290 nan 0.000 0.507 76 R N -0.217 120.330 120.500 0.079 0.000 2.561 76 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 76 R C 0.482 176.816 176.300 0.056 0.000 0.969 76 R CA 0.010 56.143 56.100 0.055 0.000 0.879 76 R CB 1.106 31.429 30.300 0.038 0.000 1.178 76 R HN 0.655 nan 8.270 nan 0.000 0.445 77 A N 3.699 126.550 122.820 0.052 0.000 2.462 77 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 77 A C -0.267 177.335 177.584 0.030 0.000 1.076 77 A CA 0.169 52.234 52.037 0.046 0.000 0.773 77 A CB 0.421 19.448 19.000 0.045 0.000 1.010 77 A HN 0.837 nan 8.150 nan 0.000 0.493 78 R N -0.456 120.058 120.500 0.023 0.000 2.766 78 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 78 R C 0.752 177.058 176.300 0.010 0.000 1.035 78 R CA -0.249 55.860 56.100 0.015 0.000 0.911 78 R CB 1.235 31.542 30.300 0.011 0.000 1.243 78 R HN 0.999 nan 8.270 nan 0.000 0.460 79 R N -0.610 119.895 120.500 0.009 0.000 1.196 79 R HA -0.216 4.124 4.340 -0.000 0.000 0.018 79 R C -0.088 176.212 176.300 0.000 0.000 0.961 79 R CA 1.831 57.935 56.100 0.007 0.000 1.985 79 R CB -1.880 28.423 30.300 0.005 0.000 0.134 79 R HN 0.426 nan 8.270 nan 0.000 0.731 80 V N 0.080 119.994 119.914 -0.000 0.000 2.928 80 V HA 0.069 4.189 4.120 -0.000 0.000 0.307 80 V C -1.552 174.536 176.094 -0.010 0.000 1.105 80 V CA 0.040 62.336 62.300 -0.006 0.000 1.223 80 V CB 0.575 32.400 31.823 0.003 0.000 0.930 80 V HN 0.356 nan 8.190 nan 0.000 0.499 81 P HA -0.164 nan 4.420 nan 0.000 0.219 81 P C 1.562 178.855 177.300 -0.012 0.000 1.146 81 P CA 1.636 64.720 63.100 -0.027 0.000 0.808 81 P CB -0.039 31.631 31.700 -0.051 0.000 0.779 82 Q N -0.750 119.047 119.800 -0.005 0.000 2.444 82 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 82 Q C 0.429 176.433 176.000 0.007 0.000 0.948 82 Q CA 0.317 56.121 55.803 0.002 0.000 0.946 82 Q CB -0.320 28.421 28.738 0.004 0.000 1.027 82 Q HN 0.039 nan 8.270 nan 0.000 0.513 83 A N 1.209 124.033 122.820 0.007 0.000 2.309 83 A HA 0.492 4.812 4.320 -0.000 0.000 0.298 83 A C -0.125 177.465 177.584 0.010 0.000 1.165 83 A CA -0.614 51.431 52.037 0.012 0.000 0.821 83 A CB 1.064 20.073 19.000 0.015 0.000 1.102 83 A HN 0.124 nan 8.150 nan 0.000 0.500 84 V N 4.306 124.227 119.914 0.012 0.000 2.599 84 V HA 0.120 4.240 4.120 -0.000 0.000 0.300 84 V C 0.577 176.679 176.094 0.013 0.000 1.034 84 V CA 0.574 62.881 62.300 0.012 0.000 1.115 84 V CB 0.311 32.141 31.823 0.012 0.000 0.934 84 V HN 1.054 nan 8.190 nan 0.000 0.485 85 K N 1.228 121.635 120.400 0.012 0.000 3.548 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.296 85 K C 0.621 177.229 176.600 0.013 0.000 1.324 85 K CA 1.155 57.450 56.287 0.013 0.000 0.976 85 K CB -2.001 30.508 32.500 0.014 0.000 1.294 85 K HN 1.002 nan 8.250 nan 0.000 0.464 86 G N 1.396 110.202 108.800 0.009 0.000 2.616 86 G HA2 0.378 4.338 3.960 -0.000 0.000 0.268 86 G HA3 0.378 4.338 3.960 -0.000 0.000 0.268 86 G C 0.312 175.212 174.900 0.002 0.000 1.213 86 G CA -0.187 44.916 45.100 0.006 0.000 0.926 86 G HN 0.338 nan 8.290 nan 0.000 0.523 87 R N -1.204 119.293 120.500 -0.005 0.000 2.827 87 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 87 R C 0.051 176.335 176.300 -0.027 0.000 1.048 87 R CA -0.184 55.908 56.100 -0.015 0.000 1.173 87 R CB 0.284 30.567 30.300 -0.028 0.000 1.070 87 R HN 0.302 nan 8.270 nan 0.000 0.498 88 S N 0.173 115.855 115.700 -0.030 0.000 2.452 88 S HA 0.316 4.786 4.470 -0.000 0.000 0.284 88 S C 1.154 175.707 174.600 -0.079 0.000 1.171 88 S CA -0.068 58.113 58.200 -0.033 0.000 1.064 88 S CB 1.121 64.316 63.200 -0.009 0.000 0.967 88 S HN 0.695 nan 8.310 nan 0.000 0.484 89 A N 4.723 127.470 122.820 -0.120 0.000 1.873 89 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 89 A C 0.837 178.147 177.584 -0.458 0.000 1.193 89 A CA 1.361 53.225 52.037 -0.289 0.000 0.629 89 A CB -0.431 18.391 19.000 -0.297 0.000 0.826 89 A HN 0.913 nan 8.150 nan 0.000 0.447 90 H N -0.653 118.409 119.070 -0.013 0.000 2.448 90 H HA 0.337 4.893 4.556 -0.000 0.000 0.237 90 H C -2.584 172.733 175.328 -0.019 0.000 1.391 90 H CA -1.758 54.279 56.048 -0.019 0.000 1.477 90 H CB 0.227 29.980 29.762 -0.016 0.000 1.520 90 H HN 0.476 nan 8.280 nan 0.000 0.502 91 P HA 0.321 nan 4.420 nan 0.000 0.278 91 P C -2.754 174.541 177.300 -0.007 0.000 1.266 91 P CA -1.698 61.418 63.100 0.027 0.000 0.807 91 P CB 0.844 32.547 31.700 0.005 0.000 1.094 92 P HA 0.226 nan 4.420 nan 0.000 0.269 92 P C -0.673 176.508 177.300 -0.198 0.000 1.209 92 P CA 0.267 63.265 63.100 -0.170 0.000 0.776 92 P CB 0.309 31.891 31.700 -0.197 0.000 0.876 93 K N 0.852 121.097 120.400 -0.258 0.000 2.482 93 K HA 0.282 4.602 4.320 -0.000 0.000 0.251 93 K C 0.899 177.379 176.600 -0.200 0.000 0.936 93 K CA -0.585 55.594 56.287 -0.179 0.000 0.791 93 K CB 1.443 33.878 32.500 -0.109 0.000 1.213 93 K HN 0.169 nan 8.250 nan 0.000 0.428 94 T N 1.756 116.226 114.554 -0.139 0.000 2.699 94 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 94 T C 1.001 175.654 174.700 -0.078 0.000 1.036 94 T CA 1.898 63.939 62.100 -0.097 0.000 1.147 94 T CB -0.062 68.777 68.868 -0.048 0.000 0.862 94 T HN 0.569 nan 8.240 nan 0.000 0.446 95 E N 1.103 121.262 120.200 -0.069 0.000 2.267 95 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 95 E C 1.018 177.585 176.600 -0.054 0.000 0.998 95 E CA 0.523 56.892 56.400 -0.052 0.000 0.830 95 E CB -0.150 29.522 29.700 -0.046 0.000 0.751 95 E HN 0.438 nan 8.360 nan 0.000 0.491 96 K N 1.975 122.329 120.400 -0.078 0.000 2.484 96 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 96 K C -0.447 176.123 176.600 -0.049 0.000 1.013 96 K CA -0.060 56.185 56.287 -0.071 0.000 1.029 96 K CB 0.388 32.827 32.500 -0.103 0.000 0.902 96 K HN -0.138 nan 8.250 nan 0.000 0.481 97 D N 4.222 124.603 120.400 -0.032 0.000 2.352 97 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 97 D C -0.023 176.271 176.300 -0.011 0.000 1.224 97 D CA 0.007 53.996 54.000 -0.018 0.000 0.879 97 D CB 0.567 41.358 40.800 -0.014 0.000 1.057 97 D HN 0.492 nan 8.370 nan 0.000 0.491 98 R N 1.640 122.140 120.500 -0.001 0.000 2.388 98 R HA 0.121 4.461 4.340 -0.000 0.000 0.247 98 R C 0.690 177.001 176.300 0.018 0.000 0.931 98 R CA -0.306 55.802 56.100 0.014 0.000 1.082 98 R CB 0.303 30.625 30.300 0.036 0.000 1.135 98 R HN 0.350 nan 8.270 nan 0.000 0.525 99 S N 0.050 115.756 115.700 0.011 0.000 2.654 99 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 99 S C -0.123 174.481 174.600 0.007 0.000 1.180 99 S CA -0.774 57.432 58.200 0.011 0.000 1.021 99 S CB 1.306 64.511 63.200 0.008 0.000 1.018 99 S HN 0.081 nan 8.310 nan 0.000 0.532 100 L N 1.794 123.022 121.223 0.007 0.000 2.356 100 L HA 0.525 4.865 4.340 -0.000 0.000 0.277 100 L C -0.703 176.169 176.870 0.004 0.000 0.996 100 L CA -0.877 53.966 54.840 0.005 0.000 0.822 100 L CB 1.840 43.903 42.059 0.006 0.000 1.256 100 L HN 0.654 nan 8.230 nan 0.000 0.413 101 D N 2.136 122.537 120.400 0.002 0.000 2.354 101 D HA 0.673 5.313 4.640 -0.000 0.000 0.247 101 D C -0.972 175.329 176.300 0.001 0.000 1.138 101 D CA 0.109 54.110 54.000 0.001 0.000 0.958 101 D CB 1.540 42.340 40.800 0.000 0.000 1.144 101 D HN 0.118 nan 8.370 nan 0.000 0.458 102 L N 1.700 122.923 121.223 0.001 0.000 2.676 102 L HA 0.295 4.635 4.340 -0.000 0.000 0.262 102 L C -1.594 175.275 176.870 -0.001 0.000 0.932 102 L CA -0.645 54.195 54.840 0.000 0.000 0.932 102 L CB 1.498 43.557 42.059 0.000 0.000 1.355 102 L HN 0.204 nan 8.230 nan 0.000 0.421 103 N N 3.015 121.714 118.700 -0.001 0.000 2.454 103 N HA 0.056 4.796 4.740 -0.000 0.000 0.254 103 N C 0.578 176.087 175.510 -0.002 0.000 1.228 103 N CA -0.022 53.027 53.050 -0.002 0.000 0.900 103 N CB 0.693 39.178 38.487 -0.002 0.000 1.089 103 N HN 0.582 nan 8.380 nan 0.000 0.449 104 D N 1.992 122.391 120.400 -0.002 0.000 2.133 104 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 104 D C 1.265 177.563 176.300 -0.004 0.000 0.997 104 D CA 1.442 55.441 54.000 -0.002 0.000 0.840 104 D CB 0.224 41.023 40.800 -0.002 0.000 0.947 104 D HN 0.513 nan 8.370 nan 0.000 0.452 105 K N 0.569 120.967 120.400 -0.004 0.000 2.026 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 105 K C 2.154 178.750 176.600 -0.007 0.000 1.048 105 K CA 0.910 57.194 56.287 -0.006 0.000 0.929 105 K CB -0.099 32.398 32.500 -0.005 0.000 0.713 105 K HN 0.124 nan 8.250 nan 0.000 0.439 106 E N 0.621 120.818 120.200 -0.005 0.000 2.118 106 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 106 E C 2.172 178.768 176.600 -0.007 0.000 0.992 106 E CA 1.031 57.428 56.400 -0.006 0.000 0.804 106 E CB 0.142 29.840 29.700 -0.004 0.000 0.741 106 E HN 0.149 nan 8.360 nan 0.000 0.458 107 R N 0.164 120.661 120.500 -0.006 0.000 2.062 107 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 107 R C 2.328 178.622 176.300 -0.010 0.000 1.128 107 R CA 1.603 57.699 56.100 -0.006 0.000 0.960 107 R CB -0.002 30.296 30.300 -0.004 0.000 0.855 107 R HN 0.217 nan 8.270 nan 0.000 0.432 108 Q N 0.289 120.083 119.800 -0.010 0.000 2.124 108 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 108 Q C 2.107 178.094 176.000 -0.021 0.000 0.977 108 Q CA 1.322 57.116 55.803 -0.015 0.000 0.850 108 Q CB -0.154 28.577 28.738 -0.012 0.000 0.901 108 Q HN 0.226 nan 8.270 nan 0.000 0.429 109 L N 0.743 121.955 121.223 -0.018 0.000 2.046 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 109 L C 2.156 179.011 176.870 -0.025 0.000 1.077 109 L CA 2.155 56.982 54.840 -0.022 0.000 0.747 109 L CB -0.912 41.137 42.059 -0.016 0.000 0.896 109 L HN 0.117 nan 8.230 nan 0.000 0.432 110 A N -1.116 121.692 122.820 -0.019 0.000 1.933 110 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 110 A C 2.283 179.852 177.584 -0.025 0.000 1.175 110 A CA 1.946 53.972 52.037 -0.018 0.000 0.628 110 A CB -1.100 17.893 19.000 -0.011 0.000 0.814 110 A HN 0.330 nan 8.150 nan 0.000 0.444 111 V N -0.059 119.839 119.914 -0.027 0.000 2.295 111 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 111 V C 2.653 178.710 176.094 -0.063 0.000 1.049 111 V CA 2.383 64.662 62.300 -0.035 0.000 1.024 111 V CB -0.801 31.005 31.823 -0.028 0.000 0.648 111 V HN 0.559 nan 8.190 nan 0.000 0.447 112 R N -0.221 120.236 120.500 -0.071 0.000 2.081 112 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 112 R C 2.657 178.888 176.300 -0.115 0.000 1.131 112 R CA 1.646 57.679 56.100 -0.112 0.000 0.960 112 R CB -0.610 29.638 30.300 -0.086 0.000 0.856 112 R HN 0.452 nan 8.270 nan 0.000 0.436 113 S N 0.210 115.869 115.700 -0.069 0.000 2.368 113 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 113 S C 1.992 176.565 174.600 -0.045 0.000 1.029 113 S CA 1.159 59.330 58.200 -0.050 0.000 0.988 113 S CB -0.101 63.083 63.200 -0.027 0.000 0.838 113 S HN 0.459 nan 8.310 nan 0.000 0.462 114 A N 0.908 123.704 122.820 -0.041 0.000 2.014 114 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 114 A C 2.011 179.578 177.584 -0.029 0.000 1.163 114 A CA 0.956 52.980 52.037 -0.021 0.000 0.652 114 A CB -0.582 18.410 19.000 -0.012 0.000 0.808 114 A HN 0.497 nan 8.150 nan 0.000 0.449 115 L N -0.210 120.954 121.223 -0.098 0.000 1.994 115 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 115 L C 2.886 179.635 176.870 -0.201 0.000 1.071 115 L CA 2.032 56.754 54.840 -0.197 0.000 0.745 115 L CB -1.200 40.598 42.059 -0.435 0.000 0.892 115 L HN 0.383 nan 8.230 nan 0.000 0.431 116 A N -0.813 121.892 122.820 -0.193 0.000 1.908 116 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 116 A C 2.415 180.043 177.584 0.074 0.000 1.181 116 A CA 1.905 53.923 52.037 -0.030 0.000 0.627 116 A CB -1.060 17.919 19.000 -0.035 0.000 0.818 116 A HN 0.476 nan 8.150 nan 0.000 0.445 117 A N -1.303 121.542 122.820 0.041 0.000 2.076 117 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 117 A C 2.163 179.797 177.584 0.085 0.000 1.160 117 A CA 2.185 54.257 52.037 0.058 0.000 0.653 117 A CB -1.162 17.862 19.000 0.041 0.000 0.801 117 A HN 0.424 nan 8.150 nan 0.000 0.455 118 T N -0.390 114.238 114.554 0.123 0.000 3.007 118 T HA 0.141 4.491 4.350 -0.000 0.000 0.270 118 T C 1.561 176.347 174.700 0.144 0.000 1.107 118 T CA 1.103 63.294 62.100 0.151 0.000 1.118 118 T CB -0.180 68.859 68.868 0.284 0.000 0.889 118 T HN 0.547 nan 8.240 nan 0.000 0.506 119 A N 0.788 123.719 122.820 0.184 0.000 2.415 119 A HA 0.210 4.530 4.320 -0.000 0.000 0.248 119 A C 0.483 178.102 177.584 0.057 0.000 1.299 119 A CA -0.228 51.865 52.037 0.095 0.000 0.899 119 A CB 0.152 19.231 19.000 0.132 0.000 0.997 119 A HN 0.233 nan 8.150 nan 0.000 0.506 120 D N 0.242 120.681 120.400 0.065 0.000 2.464 120 D HA 0.529 5.169 4.640 -0.000 0.000 0.243 120 D C 1.162 177.513 176.300 0.086 0.000 1.104 120 D CA 0.357 54.397 54.000 0.066 0.000 0.883 120 D CB 1.287 42.126 40.800 0.066 0.000 1.050 120 D HN 0.079 nan 8.370 nan 0.000 0.524 121 A N 3.998 126.880 122.820 0.102 0.000 1.927 121 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 121 A C 1.687 179.401 177.584 0.218 0.000 1.185 121 A CA 1.589 53.745 52.037 0.199 0.000 0.639 121 A CB -0.127 18.994 19.000 0.200 0.000 0.820 121 A HN 0.575 nan 8.150 nan 0.000 0.451 122 D N -0.234 120.242 120.400 0.126 0.000 2.097 122 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 122 D C 2.035 178.399 176.300 0.107 0.000 0.989 122 D CA 1.106 55.164 54.000 0.097 0.000 0.827 122 D CB -0.357 40.478 40.800 0.060 0.000 0.966 122 D HN 0.460 nan 8.370 nan 0.000 0.456 123 L N 0.770 122.052 121.223 0.099 0.000 2.012 123 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 123 L C 2.617 179.568 176.870 0.134 0.000 1.073 123 L CA 0.785 55.682 54.840 0.094 0.000 0.748 123 L CB -0.327 41.778 42.059 0.077 0.000 0.891 123 L HN -0.064 nan 8.230 nan 0.000 0.431 124 V N -0.112 119.901 119.914 0.165 0.000 2.469 124 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 124 V C 2.599 178.916 176.094 0.372 0.000 1.064 124 V CA 1.774 64.209 62.300 0.224 0.000 1.066 124 V CB -0.885 30.990 31.823 0.086 0.000 0.667 124 V HN 0.512 nan 8.190 nan 0.000 0.461 125 A N -0.476 122.545 122.820 0.336 0.000 1.970 125 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 125 A C 1.985 179.644 177.584 0.125 0.000 1.170 125 A CA 1.435 53.614 52.037 0.236 0.000 0.645 125 A CB -0.379 18.663 19.000 0.070 0.000 0.816 125 A HN 0.519 nan 8.150 nan 0.000 0.447 126 D N -0.485 119.976 120.400 0.103 0.000 2.183 126 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 126 D C 1.989 178.318 176.300 0.048 0.000 0.969 126 D CA 0.888 54.923 54.000 0.057 0.000 0.842 126 D CB -0.305 40.524 40.800 0.049 0.000 0.957 126 D HN 0.467 nan 8.370 nan 0.000 0.484 127 R N -0.086 120.461 120.500 0.077 0.000 2.152 127 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 127 R C 1.264 177.529 176.300 -0.058 0.000 1.117 127 R CA 1.529 57.649 56.100 0.034 0.000 0.981 127 R CB 0.115 30.477 30.300 0.103 0.000 0.870 127 R HN 0.308 nan 8.270 nan 0.000 0.451 128 G N -1.449 107.336 108.800 -0.024 0.000 2.336 128 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 128 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 128 G C -0.486 174.384 174.900 -0.051 0.000 0.999 128 G CA -0.041 45.015 45.100 -0.074 0.000 0.669 128 G HN 0.490 nan 8.290 nan 0.000 0.482 129 H N 1.724 120.863 119.070 0.117 0.000 2.972 129 H HA 0.421 4.977 4.556 -0.000 0.000 0.343 129 H C 0.049 175.528 175.328 0.251 0.000 1.054 129 H CA 0.670 56.820 56.048 0.170 0.000 1.412 129 H CB 0.637 30.500 29.762 0.167 0.000 1.385 129 H HN 0.093 nan 8.280 nan 0.000 0.600 130 E N 3.451 123.848 120.200 0.329 0.000 2.156 130 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 130 E C -0.774 176.028 176.600 0.338 0.000 0.965 130 E CA -0.448 56.069 56.400 0.196 0.000 0.789 130 E CB 1.093 30.845 29.700 0.088 0.000 1.098 130 E HN 0.526 nan 8.360 nan 0.000 0.397 131 F N -0.886 119.075 119.950 0.018 0.000 2.769 131 F HA 0.371 4.898 4.527 -0.000 0.000 0.313 131 F C -1.167 174.633 175.800 0.000 0.000 1.146 131 F CA -0.987 57.014 58.000 0.001 0.000 0.934 131 F CB 1.321 40.310 39.000 -0.019 0.000 1.283 131 F HN 0.027 nan 8.300 nan 0.000 0.443 132 D N 2.558 123.009 120.400 0.086 0.000 2.634 132 D HA 0.240 4.880 4.640 -0.000 0.000 0.318 132 D C -0.865 175.494 176.300 0.099 0.000 1.226 132 D CA -0.084 53.912 54.000 -0.006 0.000 0.899 132 D CB 1.281 42.081 40.800 -0.000 0.000 1.025 132 D HN 0.633 nan 8.370 nan 0.000 0.501 133 R N 0.580 121.215 120.500 0.226 0.000 2.808 133 R HA 0.241 4.581 4.340 -0.000 0.000 0.272 133 R C -0.505 175.927 176.300 0.220 0.000 0.995 133 R CA -0.474 55.755 56.100 0.215 0.000 0.917 133 R CB 2.019 32.448 30.300 0.215 0.000 1.217 133 R HN -0.159 nan 8.270 nan 0.000 0.471 134 D N 0.852 121.333 120.400 0.135 0.000 2.379 134 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 134 D C -0.441 175.919 176.300 0.099 0.000 1.006 134 D CA 0.674 54.741 54.000 0.112 0.000 0.893 134 D CB 0.688 41.529 40.800 0.068 0.000 1.019 134 D HN 0.472 nan 8.370 nan 0.000 0.503 135 E N 0.598 120.843 120.200 0.076 0.000 2.277 135 E HA 0.512 4.862 4.350 -0.000 0.000 0.274 135 E C -0.731 175.863 176.600 -0.009 0.000 1.022 135 E CA -0.404 56.017 56.400 0.036 0.000 0.853 135 E CB 2.777 32.508 29.700 0.051 0.000 1.086 135 E HN -0.265 nan 8.360 nan 0.000 0.397 136 V N 3.046 122.931 119.914 -0.048 0.000 3.036 136 V HA 0.246 4.366 4.120 -0.000 0.000 0.288 136 V C -2.441 173.587 176.094 -0.109 0.000 1.407 136 V CA -1.500 60.737 62.300 -0.105 0.000 0.983 136 V CB 2.437 34.180 31.823 -0.134 0.000 1.128 136 V HN 0.627 nan 8.190 nan 0.000 0.439 137 P HA 0.225 nan 4.420 nan 0.000 0.273 137 P C -0.655 176.584 177.300 -0.102 0.000 1.250 137 P CA -0.012 63.041 63.100 -0.078 0.000 0.793 137 P CB 0.886 32.650 31.700 0.105 0.000 1.011 138 V N 1.334 121.186 119.914 -0.103 0.000 2.408 138 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 138 V C 0.635 176.707 176.094 -0.038 0.000 1.047 138 V CA -0.332 61.895 62.300 -0.122 0.000 0.937 138 V CB 1.021 32.705 31.823 -0.232 0.000 0.999 138 V HN 0.225 nan 8.190 nan 0.000 0.472 139 V N 6.136 126.060 119.914 0.017 0.000 2.532 139 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 139 V C 0.015 176.166 176.094 0.095 0.000 1.041 139 V CA -0.344 61.984 62.300 0.046 0.000 0.926 139 V CB 1.884 33.704 31.823 -0.004 0.000 0.992 139 V HN 0.619 nan 8.190 nan 0.000 0.457 140 V N 2.160 122.111 119.914 0.061 0.000 3.130 140 V HA 0.514 4.634 4.120 -0.000 0.000 0.310 140 V C 0.028 176.180 176.094 0.096 0.000 1.158 140 V CA -0.768 61.580 62.300 0.079 0.000 1.029 140 V CB 2.711 34.519 31.823 -0.025 0.000 1.057 140 V HN 0.983 nan 8.190 nan 0.000 0.436 141 S N 0.115 115.885 115.700 0.117 0.000 2.572 141 S HA 0.089 4.559 4.470 -0.000 0.000 0.279 141 S C 0.515 175.204 174.600 0.148 0.000 1.341 141 S CA -0.294 57.972 58.200 0.110 0.000 1.043 141 S CB 0.554 63.812 63.200 0.096 0.000 0.887 141 S HN 0.712 nan 8.310 nan 0.000 0.516 142 D N 1.139 121.612 120.400 0.121 0.000 2.354 142 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 142 D C 0.842 177.224 176.300 0.136 0.000 0.970 142 D CA 0.840 54.920 54.000 0.133 0.000 0.905 142 D CB -0.303 40.552 40.800 0.091 0.000 0.903 142 D HN 0.600 nan 8.370 nan 0.000 0.508 143 D N -0.414 120.062 120.400 0.127 0.000 2.310 143 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 143 D C 1.659 178.027 176.300 0.114 0.000 0.965 143 D CA 0.115 54.174 54.000 0.097 0.000 0.879 143 D CB -0.313 40.537 40.800 0.082 0.000 0.921 143 D HN 0.246 nan 8.370 nan 0.000 0.510 144 F N 2.087 122.061 119.950 0.040 0.000 2.161 144 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 144 F C 1.891 177.703 175.800 0.019 0.000 1.089 144 F CA 1.290 59.313 58.000 0.038 0.000 1.282 144 F CB 0.008 39.048 39.000 0.067 0.000 1.010 144 F HN -0.101 nan 8.300 nan 0.000 0.485 145 E N -0.319 119.886 120.200 0.008 0.000 2.472 145 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 145 E C 0.969 177.485 176.600 -0.139 0.000 1.046 145 E CA 0.838 57.187 56.400 -0.085 0.000 0.871 145 E CB -0.182 29.538 29.700 0.033 0.000 0.806 145 E HN 0.561 nan 8.360 nan 0.000 0.533 146 D N -0.102 120.222 120.400 -0.128 0.000 2.389 146 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 146 D C 0.734 176.946 176.300 -0.147 0.000 1.055 146 D CA 0.043 53.980 54.000 -0.105 0.000 0.856 146 D CB 0.538 41.308 40.800 -0.050 0.000 0.957 146 D HN 0.118 nan 8.370 nan 0.000 0.509 147 L N 0.807 121.885 121.223 -0.241 0.000 2.499 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.281 147 L C 1.456 178.196 176.870 -0.216 0.000 1.234 147 L CA -0.070 54.627 54.840 -0.238 0.000 0.839 147 L CB 1.164 43.004 42.059 -0.365 0.000 1.104 147 L HN -0.179 nan 8.230 nan 0.000 0.500 148 V N -0.350 119.473 119.914 -0.152 0.000 3.251 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 148 V C 0.381 176.409 176.094 -0.110 0.000 1.332 148 V CA 0.301 62.526 62.300 -0.124 0.000 1.224 148 V CB 0.512 32.284 31.823 -0.085 0.000 1.004 148 V HN 0.586 nan 8.190 nan 0.000 0.464 149 K N 1.080 121.424 120.400 -0.094 0.000 2.172 149 K HA 0.386 4.705 4.320 -0.000 0.000 0.276 149 K C 1.031 177.584 176.600 -0.078 0.000 1.013 149 K CA -0.078 56.165 56.287 -0.073 0.000 0.913 149 K CB 1.482 33.952 32.500 -0.050 0.000 1.055 149 K HN 0.107 nan 8.250 nan 0.000 0.461 150 T N 2.008 116.522 114.554 -0.068 0.000 2.684 150 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 150 T C 1.671 176.354 174.700 -0.028 0.000 1.036 150 T CA 1.310 63.374 62.100 -0.060 0.000 1.148 150 T CB 0.075 68.918 68.868 -0.042 0.000 0.863 150 T HN 0.456 nan 8.240 nan 0.000 0.436 151 Q N 0.919 120.706 119.800 -0.021 0.000 2.133 151 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 151 Q C 2.276 178.271 176.000 -0.009 0.000 0.991 151 Q CA 1.516 57.312 55.803 -0.012 0.000 0.867 151 Q CB -0.326 28.402 28.738 -0.016 0.000 0.911 151 Q HN 0.677 nan 8.270 nan 0.000 0.417 152 E N -0.168 120.023 120.200 -0.015 0.000 2.106 152 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 152 E C 2.094 178.714 176.600 0.032 0.000 0.984 152 E CA 0.997 57.396 56.400 -0.002 0.000 0.806 152 E CB 0.119 29.808 29.700 -0.019 0.000 0.750 152 E HN 0.108 nan 8.360 nan 0.000 0.458 153 V N 0.767 120.699 119.914 0.030 0.000 2.626 153 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 153 V C 2.233 178.407 176.094 0.133 0.000 1.067 153 V CA 0.986 63.356 62.300 0.117 0.000 1.081 153 V CB -0.261 31.594 31.823 0.053 0.000 0.686 153 V HN 0.124 nan 8.190 nan 0.000 0.468 154 V N -0.107 119.855 119.914 0.079 0.000 2.237 154 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 154 V C 2.584 178.680 176.094 0.003 0.000 1.046 154 V CA 2.448 64.788 62.300 0.066 0.000 1.007 154 V CB -0.850 30.972 31.823 -0.002 0.000 0.638 154 V HN 0.557 nan 8.190 nan 0.000 0.445 155 S N 0.159 115.851 115.700 -0.013 0.000 2.368 155 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 155 S C 1.917 176.530 174.600 0.022 0.000 1.044 155 S CA 2.142 60.332 58.200 -0.017 0.000 1.062 155 S CB -0.607 62.592 63.200 -0.003 0.000 0.931 155 S HN 0.446 nan 8.310 nan 0.000 0.440 156 L N 1.797 123.059 121.223 0.065 0.000 2.043 156 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 156 L C 1.956 178.868 176.870 0.071 0.000 1.075 156 L CA 1.668 56.560 54.840 0.087 0.000 0.752 156 L CB -0.730 41.420 42.059 0.152 0.000 0.891 156 L HN 0.314 nan 8.230 nan 0.000 0.432 157 L N -0.860 120.429 121.223 0.110 0.000 2.093 157 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 157 L C 2.498 179.427 176.870 0.099 0.000 1.085 157 L CA 1.423 56.338 54.840 0.125 0.000 0.755 157 L CB -0.574 41.632 42.059 0.245 0.000 0.904 157 L HN 0.358 nan 8.230 nan 0.000 0.435 158 E N 0.162 120.396 120.200 0.058 0.000 2.150 158 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 158 E C 2.266 178.880 176.600 0.023 0.000 0.985 158 E CA 1.003 57.419 56.400 0.027 0.000 0.814 158 E CB -0.117 29.532 29.700 -0.084 0.000 0.752 158 E HN 0.486 nan 8.360 nan 0.000 0.466 159 A N 0.869 123.699 122.820 0.016 0.000 2.014 159 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 159 A C 1.963 179.544 177.584 -0.004 0.000 1.163 159 A CA 0.761 52.808 52.037 0.017 0.000 0.652 159 A CB -0.230 18.787 19.000 0.029 0.000 0.808 159 A HN 0.133 nan 8.150 nan 0.000 0.449 160 L N -0.485 120.716 121.223 -0.036 0.000 2.592 160 L HA 0.068 4.408 4.340 -0.000 0.000 0.227 160 L C -0.326 176.506 176.870 -0.063 0.000 1.127 160 L CA -0.003 54.761 54.840 -0.127 0.000 0.884 160 L CB -0.254 41.680 42.059 -0.208 0.000 1.065 160 L HN 0.304 nan 8.230 nan 0.000 0.457 161 D N -0.383 120.022 120.400 0.009 0.000 2.772 161 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 161 D C 0.754 177.107 176.300 0.089 0.000 1.143 161 D CA 0.579 54.611 54.000 0.052 0.000 0.700 161 D CB -1.222 39.606 40.800 0.046 0.000 1.076 161 D HN 0.166 nan 8.370 nan 0.000 0.430 162 V N -0.785 119.179 119.914 0.082 0.000 3.451 162 V HA -0.026 4.094 4.120 -0.000 0.000 0.288 162 V C 1.716 177.874 176.094 0.107 0.000 1.502 162 V CA 0.284 62.633 62.300 0.080 0.000 1.026 162 V CB 0.450 32.250 31.823 -0.039 0.000 0.840 162 V HN 0.292 nan 8.190 nan 0.000 0.437 163 H N 1.889 120.990 119.070 0.052 0.000 2.456 163 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 163 H C 2.116 177.485 175.328 0.069 0.000 1.079 163 H CA 1.663 57.748 56.048 0.063 0.000 1.322 163 H CB 0.167 29.961 29.762 0.054 0.000 1.388 163 H HN 0.397 nan 8.280 nan 0.000 0.538 164 A N 0.034 122.890 122.820 0.060 0.000 2.024 164 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 164 A C 2.136 179.711 177.584 -0.015 0.000 1.164 164 A CA 1.948 53.998 52.037 0.021 0.000 0.643 164 A CB -0.539 18.501 19.000 0.068 0.000 0.806 164 A HN 0.595 nan 8.150 nan 0.000 0.451 165 D N -0.289 120.121 120.400 0.016 0.000 2.144 165 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 165 D C 1.688 177.977 176.300 -0.019 0.000 0.978 165 D CA 1.047 55.078 54.000 0.052 0.000 0.833 165 D CB -0.182 40.681 40.800 0.105 0.000 0.961 165 D HN 0.490 nan 8.370 nan 0.000 0.470 166 I N 0.366 120.860 120.570 -0.126 0.000 2.394 166 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 166 I C 1.533 177.550 176.117 -0.166 0.000 1.136 166 I CA 0.761 61.969 61.300 -0.154 0.000 1.425 166 I CB -0.133 37.717 38.000 -0.250 0.000 1.079 166 I HN -0.017 nan 8.210 nan 0.000 0.425 167 D N 0.590 120.861 120.400 -0.215 0.000 2.144 167 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 167 D C 2.178 178.454 176.300 -0.039 0.000 0.984 167 D CA 0.957 54.897 54.000 -0.101 0.000 0.834 167 D CB -0.183 40.585 40.800 -0.054 0.000 0.955 167 D HN 0.232 nan 8.370 nan 0.000 0.465 168 R N 0.632 121.115 120.500 -0.028 0.000 2.070 168 R HA -0.066 4.274 4.340 -0.000 0.000 0.233 168 R C 1.910 178.206 176.300 -0.006 0.000 1.137 168 R CA 1.577 57.672 56.100 -0.007 0.000 0.945 168 R CB -0.223 30.081 30.300 0.006 0.000 0.845 168 R HN 0.073 nan 8.270 nan 0.000 0.430 169 A N 0.375 123.192 122.820 -0.004 0.000 2.239 169 A HA -0.090 4.230 4.320 -0.000 0.000 0.209 169 A C 0.773 178.357 177.584 -0.000 0.000 1.171 169 A CA 0.916 52.955 52.037 0.003 0.000 0.768 169 A CB -0.194 18.817 19.000 0.018 0.000 0.790 169 A HN 0.379 nan 8.150 nan 0.000 0.478 170 D N 1.064 121.460 120.400 -0.008 0.000 3.085 170 D HA 0.207 4.847 4.640 -0.000 0.000 0.243 170 D C -0.569 175.732 176.300 0.002 0.000 1.232 170 D CA 0.207 54.205 54.000 -0.004 0.000 0.913 170 D CB -0.556 40.242 40.800 -0.004 0.000 1.108 170 D HN 0.519 nan 8.370 nan 0.000 0.468 171 E N -0.084 120.119 120.200 0.006 0.000 2.367 171 E HA 0.143 4.493 4.350 -0.000 0.000 0.292 171 E C -0.613 176.005 176.600 0.029 0.000 0.900 171 E CA -0.622 55.788 56.400 0.016 0.000 0.807 171 E CB 1.236 30.946 29.700 0.016 0.000 1.337 171 E HN 0.181 nan 8.360 nan 0.000 0.394 172 T N 0.144 114.724 114.554 0.043 0.000 2.913 172 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 172 T C -0.054 174.726 174.700 0.134 0.000 1.008 172 T CA -0.807 61.348 62.100 0.092 0.000 1.067 172 T CB 1.750 70.674 68.868 0.092 0.000 0.996 172 T HN 0.296 nan 8.240 nan 0.000 0.513 173 K N 2.325 122.813 120.400 0.147 0.000 2.292 173 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 173 K C -0.968 175.679 176.600 0.078 0.000 0.940 173 K CA -0.885 55.457 56.287 0.092 0.000 0.811 173 K CB 1.135 33.664 32.500 0.048 0.000 1.120 173 K HN 0.709 nan 8.250 nan 0.000 0.428 174 I N 5.530 126.100 120.570 0.001 0.000 2.269 174 I HA 0.103 4.273 4.170 -0.000 0.000 0.293 174 I C 0.075 176.127 176.117 -0.107 0.000 1.106 174 I CA -0.497 60.710 61.300 -0.156 0.000 1.248 174 I CB 0.716 38.603 38.000 -0.188 0.000 1.444 174 I HN 0.510 nan 8.210 nan 0.000 0.497 175 K N 4.405 124.744 120.400 -0.102 0.000 2.518 175 K HA 0.191 4.511 4.320 -0.000 0.000 0.276 175 K C 0.346 176.906 176.600 -0.066 0.000 0.974 175 K CA -0.214 56.033 56.287 -0.066 0.000 0.986 175 K CB 0.445 32.911 32.500 -0.056 0.000 0.901 175 K HN 0.650 nan 8.250 nan 0.000 0.497 176 A N 1.759 124.553 122.820 -0.044 0.000 2.354 176 A HA 0.629 4.949 4.320 -0.000 0.000 0.269 176 A C 0.526 178.087 177.584 -0.039 0.000 1.109 176 A CA 0.451 52.464 52.037 -0.039 0.000 0.800 176 A CB 0.262 19.246 19.000 -0.027 0.000 1.045 176 A HN 0.835 nan 8.150 nan 0.000 0.489 177 G N 0.409 109.186 108.800 -0.038 0.000 2.541 177 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 177 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 177 G C -0.002 174.874 174.900 -0.041 0.000 1.286 177 G CA -0.058 45.021 45.100 -0.035 0.000 0.894 177 G HN 0.761 nan 8.290 nan 0.000 0.575 178 Q N -0.037 119.742 119.800 -0.036 0.000 2.466 178 Q HA 0.118 4.458 4.340 -0.000 0.000 0.210 178 Q C 2.439 178.415 176.000 -0.041 0.000 0.961 178 Q CA 0.784 56.565 55.803 -0.037 0.000 0.953 178 Q CB 0.035 28.754 28.738 -0.031 0.000 1.011 178 Q HN 0.924 nan 8.270 nan 0.000 0.516 179 G N 0.637 109.411 108.800 -0.043 0.000 2.448 179 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 179 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 179 G C 1.394 176.267 174.900 -0.045 0.000 1.127 179 G CA 1.005 46.079 45.100 -0.042 0.000 0.766 179 G HN 0.394 nan 8.290 nan 0.000 0.552 180 S N 0.925 116.590 115.700 -0.058 0.000 2.402 180 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 180 S C 2.533 177.104 174.600 -0.048 0.000 1.030 180 S CA 1.708 59.866 58.200 -0.071 0.000 1.003 180 S CB -0.360 62.786 63.200 -0.089 0.000 0.813 180 S HN 0.563 nan 8.310 nan 0.000 0.477 181 A N 0.650 123.446 122.820 -0.039 0.000 2.167 181 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 181 A C 1.971 179.541 177.584 -0.023 0.000 1.151 181 A CA 0.362 52.382 52.037 -0.028 0.000 0.735 181 A CB -0.196 18.789 19.000 -0.026 0.000 0.802 181 A HN 0.620 nan 8.150 nan 0.000 0.467 182 R N -1.378 119.107 120.500 -0.026 0.000 2.546 182 R HA 0.308 4.648 4.340 -0.000 0.000 0.320 182 R C 0.916 177.208 176.300 -0.013 0.000 1.021 182 R CA 0.434 56.520 56.100 -0.023 0.000 1.088 182 R CB 0.289 30.568 30.300 -0.034 0.000 1.278 182 R HN 0.536 nan 8.270 nan 0.000 0.557 183 G N 1.860 110.655 108.800 -0.008 0.000 2.141 183 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 183 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 183 G C 0.323 175.233 174.900 0.017 0.000 0.982 183 G CA -0.299 44.807 45.100 0.009 0.000 0.662 183 G HN 0.332 nan 8.290 nan 0.000 0.527 184 R N 0.016 120.514 120.500 -0.004 0.000 3.130 184 R HA 0.339 4.679 4.340 -0.000 0.000 0.348 184 R C 1.607 177.887 176.300 -0.034 0.000 1.241 184 R CA 0.033 56.133 56.100 -0.001 0.000 1.141 184 R CB 0.424 30.717 30.300 -0.011 0.000 1.453 184 R HN 0.335 nan 8.270 nan 0.000 0.590 185 K N 0.329 120.691 120.400 -0.063 0.000 2.057 185 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 185 K C -0.175 176.231 176.600 -0.323 0.000 1.050 185 K CA 1.313 57.455 56.287 -0.243 0.000 0.935 185 K CB 0.223 32.494 32.500 -0.383 0.000 0.715 185 K HN 0.116 nan 8.250 nan 0.000 0.439 186 Y N -0.173 120.125 120.300 -0.004 0.000 2.488 186 Y HA 0.360 4.910 4.550 -0.000 0.000 0.325 186 Y C -0.121 175.778 175.900 -0.003 0.000 1.204 186 Y CA -0.948 57.150 58.100 -0.003 0.000 1.229 186 Y CB 1.485 39.945 38.460 -0.001 0.000 1.274 186 Y HN 0.032 nan 8.280 nan 0.000 0.493 187 R N 0.907 121.522 120.500 0.192 0.000 2.664 187 R HA 0.691 5.031 4.340 -0.000 0.000 0.266 187 R C -1.965 174.386 176.300 0.086 0.000 1.046 187 R CA -1.011 55.149 56.100 0.100 0.000 0.885 187 R CB 1.643 31.976 30.300 0.055 0.000 1.254 187 R HN 0.837 nan 8.270 nan 0.000 0.465 188 R N 1.340 121.871 120.500 0.053 0.000 2.710 188 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 188 R C -2.730 173.583 176.300 0.021 0.000 1.021 188 R CA -2.011 54.111 56.100 0.037 0.000 0.889 188 R CB 1.410 31.728 30.300 0.030 0.000 1.243 188 R HN 0.510 nan 8.270 nan 0.000 0.464 189 P HA 0.066 nan 4.420 nan 0.000 0.269 189 P C -1.025 176.281 177.300 0.009 0.000 1.217 189 P CA -0.058 63.040 63.100 -0.004 0.000 0.783 189 P CB 0.592 32.283 31.700 -0.015 0.000 0.898 190 A N 1.542 124.365 122.820 0.006 0.000 2.274 190 A HA 0.531 4.851 4.320 -0.000 0.000 0.309 190 A C 0.827 178.472 177.584 0.101 0.000 1.226 190 A CA 0.002 52.067 52.037 0.048 0.000 0.853 190 A CB 0.222 19.253 19.000 0.052 0.000 1.146 190 A HN 0.570 nan 8.150 nan 0.000 0.518 191 S N 3.307 119.079 115.700 0.120 0.000 4.041 191 S HA 0.556 5.026 4.470 -0.000 0.000 0.194 191 S C 0.385 175.032 174.600 0.078 0.000 0.942 191 S CA -0.375 57.922 58.200 0.162 0.000 1.642 191 S CB -0.608 62.648 63.200 0.094 0.000 0.665 191 S HN 0.568 nan 8.310 nan 0.000 0.698 192 I N 2.296 122.843 120.570 -0.040 0.000 2.529 192 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 192 I C -0.592 175.359 176.117 -0.276 0.000 1.082 192 I CA -0.502 60.621 61.300 -0.294 0.000 1.406 192 I CB 0.937 38.630 38.000 -0.511 0.000 1.405 192 I HN 0.392 nan 8.210 nan 0.000 0.548 193 L N 7.552 128.540 121.223 -0.392 0.000 2.282 193 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 193 L C -1.262 175.346 176.870 -0.437 0.000 1.033 193 L CA 0.240 54.931 54.840 -0.249 0.000 0.807 193 L CB 0.641 42.570 42.059 -0.216 0.000 1.209 193 L HN 0.229 nan 8.230 nan 0.000 0.423 194 F N 5.143 125.016 119.950 -0.127 0.000 2.361 194 F HA 0.486 5.013 4.527 -0.000 0.000 0.364 194 F C -0.098 175.619 175.800 -0.137 0.000 1.117 194 F CA -0.715 57.208 58.000 -0.130 0.000 1.071 194 F CB 1.602 40.614 39.000 0.020 0.000 1.188 194 F HN 0.117 nan 8.300 nan 0.000 0.464 195 V N 3.480 123.308 119.914 -0.143 0.000 2.333 195 V HA 0.397 4.517 4.120 -0.000 0.000 0.274 195 V C 0.288 176.389 176.094 0.012 0.000 1.028 195 V CA -0.592 61.613 62.300 -0.158 0.000 0.851 195 V CB 0.803 32.321 31.823 -0.510 0.000 1.000 195 V HN 0.900 nan 8.190 nan 0.000 0.456 196 T N 1.221 115.834 114.554 0.099 0.000 2.893 196 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 196 T C 0.935 175.704 174.700 0.114 0.000 1.027 196 T CA 0.198 62.389 62.100 0.153 0.000 0.953 196 T CB 1.790 70.767 68.868 0.182 0.000 1.434 196 T HN 0.432 nan 8.240 nan 0.000 0.597 197 S N -1.429 114.336 115.700 0.108 0.000 2.830 197 S HA 0.130 4.600 4.470 -0.000 0.000 0.249 197 S C 1.095 175.733 174.600 0.063 0.000 1.084 197 S CA 0.119 58.370 58.200 0.087 0.000 0.852 197 S CB -0.235 63.019 63.200 0.090 0.000 0.802 197 S HN 0.641 nan 8.310 nan 0.000 0.481 198 D N 1.223 121.656 120.400 0.056 0.000 2.197 198 D HA 0.235 4.875 4.640 -0.000 0.000 0.212 198 D C 0.158 176.475 176.300 0.029 0.000 0.963 198 D CA 0.886 54.909 54.000 0.037 0.000 0.864 198 D CB 0.317 41.135 40.800 0.029 0.000 1.009 198 D HN 0.563 nan 8.370 nan 0.000 0.479 199 E N -0.302 119.915 120.200 0.029 0.000 2.392 199 E HA 0.351 4.701 4.350 -0.000 0.000 0.279 199 E C -2.750 173.865 176.600 0.025 0.000 0.964 199 E CA -1.875 54.535 56.400 0.018 0.000 0.777 199 E CB 2.610 32.310 29.700 0.001 0.000 1.249 199 E HN -0.200 nan 8.360 nan 0.000 0.449 200 P HA -0.059 nan 4.420 nan 0.000 0.267 200 P C -0.435 176.868 177.300 0.005 0.000 1.200 200 P CA -0.061 63.057 63.100 0.030 0.000 0.772 200 P CB 0.527 32.239 31.700 0.020 0.000 0.855 201 S N 1.664 117.374 115.700 0.017 0.000 2.457 201 S HA 0.028 4.498 4.470 -0.000 0.000 0.294 201 S C 1.113 175.639 174.600 -0.123 0.000 1.201 201 S CA -0.048 58.104 58.200 -0.081 0.000 1.112 201 S CB -0.870 62.287 63.200 -0.072 0.000 1.018 201 S HN 0.369 nan 8.310 nan 0.000 0.511 202 T N 5.075 119.554 114.554 -0.124 0.000 2.915 202 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 202 T C 2.044 176.660 174.700 -0.140 0.000 1.071 202 T CA 1.306 63.341 62.100 -0.108 0.000 1.132 202 T CB -0.286 68.528 68.868 -0.089 0.000 0.878 202 T HN 0.774 nan 8.240 nan 0.000 0.479 203 A N 0.854 123.552 122.820 -0.203 0.000 2.014 203 A HA 0.427 4.747 4.320 -0.000 0.000 0.218 203 A C 2.384 179.832 177.584 -0.227 0.000 1.163 203 A CA 1.321 53.230 52.037 -0.214 0.000 0.652 203 A CB -0.495 18.337 19.000 -0.280 0.000 0.808 203 A HN 0.494 nan 8.150 nan 0.000 0.449 204 A N 0.200 122.839 122.820 -0.302 0.000 2.197 204 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 204 A C 2.032 179.448 177.584 -0.280 0.000 1.180 204 A CA 0.678 52.459 52.037 -0.426 0.000 0.846 204 A CB -0.314 18.093 19.000 -0.987 0.000 0.884 204 A HN 0.620 nan 8.150 nan 0.000 0.487 205 R N 0.335 120.736 120.500 -0.166 0.000 2.103 205 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 205 R C 1.363 177.641 176.300 -0.036 0.000 1.142 205 R CA 2.098 58.157 56.100 -0.068 0.000 0.960 205 R CB -0.711 29.562 30.300 -0.045 0.000 0.858 205 R HN 0.365 nan 8.270 nan 0.000 0.439 206 N N 0.237 118.909 118.700 -0.047 0.000 2.521 206 N HA 0.082 4.822 4.740 -0.000 0.000 0.188 206 N C -0.244 175.261 175.510 -0.009 0.000 1.146 206 N CA -0.008 53.027 53.050 -0.025 0.000 0.893 206 N CB 0.085 38.553 38.487 -0.030 0.000 0.975 206 N HN 0.183 nan 8.380 nan 0.000 0.451 207 L N 1.087 122.308 121.223 -0.004 0.000 2.453 207 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 207 L C 0.590 177.489 176.870 0.049 0.000 1.182 207 L CA -0.794 54.068 54.840 0.035 0.000 0.858 207 L CB 0.400 42.502 42.059 0.071 0.000 1.120 207 L HN 0.114 nan 8.230 nan 0.000 0.474 208 A N 3.096 125.938 122.820 0.036 0.000 2.573 208 A HA 0.292 4.612 4.320 -0.000 0.000 0.250 208 A C 1.378 178.987 177.584 0.042 0.000 1.049 208 A CA 0.661 52.713 52.037 0.025 0.000 0.767 208 A CB -0.559 18.446 19.000 0.008 0.000 0.965 208 A HN 1.192 nan 8.150 nan 0.000 0.514 209 G N 1.160 109.984 108.800 0.040 0.000 2.196 209 G HA2 0.073 4.033 3.960 -0.000 0.000 0.268 209 G HA3 0.073 4.033 3.960 -0.000 0.000 0.268 209 G C 0.631 175.580 174.900 0.082 0.000 0.975 209 G CA 0.812 45.944 45.100 0.053 0.000 0.648 209 G HN 2.258 nan 8.290 nan 0.000 0.538 210 A N -0.343 122.543 122.820 0.111 0.000 2.340 210 A HA 0.617 4.937 4.320 -0.000 0.000 0.268 210 A C -0.027 177.643 177.584 0.143 0.000 1.100 210 A CA 0.052 52.199 52.037 0.184 0.000 0.803 210 A CB 0.613 19.794 19.000 0.303 0.000 1.043 210 A HN 0.239 nan 8.150 nan 0.000 0.488 211 D N 0.256 120.755 120.400 0.166 0.000 2.738 211 D HA 0.480 5.119 4.640 -0.000 0.000 0.237 211 D C -0.757 175.641 176.300 0.164 0.000 1.123 211 D CA -0.023 54.044 54.000 0.113 0.000 0.856 211 D CB 2.134 42.970 40.800 0.060 0.000 1.552 211 D HN 0.487 nan 8.370 nan 0.000 0.480 212 V N -1.174 118.808 119.914 0.113 0.000 2.667 212 V HA 1.016 5.136 4.120 -0.000 0.000 0.308 212 V C -0.379 175.754 176.094 0.064 0.000 1.048 212 V CA -0.522 61.852 62.300 0.122 0.000 0.928 212 V CB 1.323 33.192 31.823 0.076 0.000 1.004 212 V HN 0.718 nan 8.190 nan 0.000 0.444 213 A N 2.404 125.256 122.820 0.053 0.000 2.588 213 A HA 0.903 5.223 4.320 -0.000 0.000 0.290 213 A C -0.425 177.172 177.584 0.022 0.000 1.136 213 A CA -0.568 51.480 52.037 0.019 0.000 0.681 213 A CB 1.742 20.732 19.000 -0.016 0.000 1.282 213 A HN 0.962 nan 8.150 nan 0.000 0.421 214 T N 0.007 114.572 114.554 0.019 0.000 2.887 214 T HA 0.556 4.905 4.350 -0.000 0.000 0.288 214 T C 1.299 176.019 174.700 0.034 0.000 1.021 214 T CA 0.373 62.493 62.100 0.033 0.000 1.000 214 T CB 1.584 70.473 68.868 0.035 0.000 1.034 214 T HN 1.420 nan 8.240 nan 0.000 0.467 215 A N 1.971 124.828 122.820 0.061 0.000 1.940 215 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 215 A C 2.386 180.010 177.584 0.067 0.000 1.176 215 A CA 2.414 54.504 52.037 0.088 0.000 0.631 215 A CB -0.958 18.122 19.000 0.133 0.000 0.814 215 A HN 0.903 nan 8.150 nan 0.000 0.446 216 S N 0.278 116.009 115.700 0.052 0.000 2.423 216 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 216 S C 1.264 175.881 174.600 0.028 0.000 1.014 216 S CA 1.302 59.525 58.200 0.039 0.000 0.965 216 S CB -0.304 62.916 63.200 0.033 0.000 0.785 216 S HN 0.854 nan 8.310 nan 0.000 0.495 217 E N 0.273 120.488 120.200 0.025 0.000 2.714 217 E HA 0.374 4.724 4.350 -0.000 0.000 0.219 217 E C -0.001 176.606 176.600 0.012 0.000 0.979 217 E CA -0.446 55.964 56.400 0.017 0.000 1.092 217 E CB 0.336 30.045 29.700 0.015 0.000 1.049 217 E HN 0.248 nan 8.360 nan 0.000 0.487 218 V N 2.741 122.662 119.914 0.011 0.000 2.673 218 V HA 0.088 4.208 4.120 -0.000 0.000 0.303 218 V C -0.523 175.571 176.094 -0.001 0.000 1.046 218 V CA 0.180 62.479 62.300 -0.002 0.000 1.126 218 V CB 0.178 31.990 31.823 -0.017 0.000 0.934 218 V HN 0.564 nan 8.190 nan 0.000 0.487 219 N N 3.265 121.962 118.700 -0.006 0.000 2.815 219 N HA 0.446 5.186 4.740 -0.000 0.000 0.315 219 N C 0.592 176.098 175.510 -0.007 0.000 1.320 219 N CA -0.098 52.949 53.050 -0.004 0.000 0.846 219 N CB 0.740 39.227 38.487 -0.001 0.000 1.344 219 N HN 0.411 nan 8.380 nan 0.000 0.593 220 T N -0.449 114.102 114.554 -0.005 0.000 2.720 220 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 220 T C 1.144 175.844 174.700 -0.000 0.000 1.037 220 T CA 1.454 63.552 62.100 -0.004 0.000 1.144 220 T CB -0.350 68.516 68.868 -0.003 0.000 0.864 220 T HN 0.496 nan 8.240 nan 0.000 0.444 221 E N 1.233 121.434 120.200 0.002 0.000 2.031 221 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 221 E C 2.121 178.724 176.600 0.005 0.000 0.994 221 E CA 1.615 58.018 56.400 0.005 0.000 0.800 221 E CB -0.223 29.481 29.700 0.007 0.000 0.752 221 E HN 0.715 nan 8.360 nan 0.000 0.447 222 D N 0.368 120.767 120.400 -0.002 0.000 2.219 222 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 222 D C 1.713 178.001 176.300 -0.020 0.000 0.970 222 D CA 0.528 54.523 54.000 -0.009 0.000 0.851 222 D CB -0.203 40.588 40.800 -0.016 0.000 0.943 222 D HN 0.075 nan 8.370 nan 0.000 0.488 223 L N -0.062 121.151 121.223 -0.017 0.000 2.209 223 L HA 0.332 4.672 4.340 -0.000 0.000 0.207 223 L C 1.004 177.878 176.870 0.007 0.000 1.094 223 L CA 0.592 55.424 54.840 -0.014 0.000 0.790 223 L CB -0.499 41.556 42.059 -0.007 0.000 0.932 223 L HN 0.196 nan 8.230 nan 0.000 0.447 224 A N 0.070 122.898 122.820 0.013 0.000 3.370 224 A HA 0.492 4.812 4.320 -0.000 0.000 0.295 224 A C -2.504 175.094 177.584 0.024 0.000 1.030 224 A CA -0.943 51.109 52.037 0.026 0.000 0.883 224 A CB -0.234 18.778 19.000 0.020 0.000 1.191 224 A HN -0.066 nan 8.150 nan 0.000 0.507 225 P HA 0.089 nan 4.420 nan 0.000 0.261 225 P C 1.107 178.418 177.300 0.018 0.000 1.173 225 P CA 2.176 65.290 63.100 0.024 0.000 0.760 225 P CB 0.582 32.301 31.700 0.032 0.000 0.783 226 G N 2.888 111.696 108.800 0.013 0.000 2.168 226 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.257 226 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.257 226 G C 0.905 175.811 174.900 0.009 0.000 0.997 226 G CA 0.517 45.623 45.100 0.009 0.000 0.708 226 G HN 1.051 nan 8.290 nan 0.000 0.520 227 G N -1.725 107.081 108.800 0.011 0.000 2.179 227 G HA2 0.157 4.117 3.960 -0.000 0.000 0.260 227 G HA3 0.157 4.117 3.960 -0.000 0.000 0.260 227 G C 0.707 175.615 174.900 0.013 0.000 0.977 227 G CA 1.266 46.372 45.100 0.010 0.000 0.641 227 G HN 2.331 nan 8.290 nan 0.000 0.533 228 A N 1.061 123.891 122.820 0.017 0.000 2.302 228 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 228 A C -1.707 175.898 177.584 0.034 0.000 1.235 228 A CA -1.121 50.928 52.037 0.021 0.000 0.876 228 A CB 0.777 19.787 19.000 0.016 0.000 1.133 228 A HN 0.179 nan 8.150 nan 0.000 0.533 229 P HA 0.427 nan 4.420 nan 0.000 0.274 229 P C 0.639 177.977 177.300 0.063 0.000 1.237 229 P CA 0.987 64.112 63.100 0.041 0.000 0.793 229 P CB 0.813 32.532 31.700 0.031 0.000 0.977 230 G N 0.301 109.140 108.800 0.066 0.000 2.467 230 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 230 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 230 G C -0.142 174.817 174.900 0.098 0.000 1.127 230 G CA -0.627 44.521 45.100 0.080 0.000 0.924 230 G HN 0.680 nan 8.290 nan 0.000 0.499 231 R N -0.062 120.465 120.500 0.045 0.000 2.390 231 R HA 0.522 4.862 4.340 -0.000 0.000 0.291 231 R C 0.616 176.699 176.300 -0.363 0.000 1.070 231 R CA -0.958 55.118 56.100 -0.040 0.000 1.014 231 R CB 0.410 30.705 30.300 -0.009 0.000 1.007 231 R HN 0.413 nan 8.270 nan 0.000 0.466 232 L N 4.623 125.285 121.223 -0.934 0.000 2.565 232 L HA 0.122 4.462 4.340 -0.000 0.000 0.275 232 L C -0.905 175.628 176.870 -0.562 0.000 1.137 232 L CA 1.157 55.526 54.840 -0.786 0.000 0.915 232 L CB 0.452 41.932 42.059 -0.963 0.000 1.232 232 L HN 0.645 nan 8.230 nan 0.000 0.473 233 T N 3.861 118.179 114.554 -0.393 0.000 2.950 233 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 233 T C -0.827 173.667 174.700 -0.343 0.000 1.035 233 T CA -0.452 61.427 62.100 -0.368 0.000 1.028 233 T CB 2.043 70.781 68.868 -0.216 0.000 1.109 233 T HN 0.481 nan 8.240 nan 0.000 0.514 234 V N 2.500 122.150 119.914 -0.439 0.000 2.509 234 V HA 0.636 4.756 4.120 -0.000 0.000 0.289 234 V C -1.622 174.330 176.094 -0.237 0.000 1.026 234 V CA -0.740 61.368 62.300 -0.320 0.000 0.872 234 V CB -0.078 31.438 31.823 -0.512 0.000 1.017 234 V HN 0.715 nan 8.190 nan 0.000 0.436 235 F N 3.131 122.990 119.950 -0.151 0.000 2.364 235 F HA 0.712 5.239 4.527 0.000 0.000 0.316 235 F C 1.071 176.835 175.800 -0.060 0.000 1.133 235 F CA -0.262 57.700 58.000 -0.063 0.000 1.051 235 F CB 1.488 40.476 39.000 -0.020 0.000 1.342 235 F HN 0.449 nan 8.300 nan 0.000 0.507 236 T N -0.113 114.580 114.554 0.233 0.000 2.888 236 T HA 0.203 4.553 4.350 -0.000 0.000 0.284 236 T C 0.798 175.588 174.700 0.149 0.000 1.017 236 T CA -0.426 61.769 62.100 0.158 0.000 1.022 236 T CB 1.459 70.434 68.868 0.179 0.000 1.013 236 T HN 0.655 nan 8.240 nan 0.000 0.465 237 E N 2.592 122.854 120.200 0.104 0.000 2.132 237 E HA -0.196 4.154 4.350 -0.000 0.000 0.218 237 E C 1.945 178.590 176.600 0.074 0.000 1.058 237 E CA 2.740 59.181 56.400 0.068 0.000 0.882 237 E CB -0.578 29.157 29.700 0.058 0.000 0.774 237 E HN 0.523 nan 8.360 nan 0.000 0.467 238 S N -0.194 115.558 115.700 0.088 0.000 2.368 238 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 238 S C 1.968 176.637 174.600 0.115 0.000 1.029 238 S CA 0.971 59.222 58.200 0.085 0.000 0.988 238 S CB -0.612 62.636 63.200 0.079 0.000 0.838 238 S HN 0.568 nan 8.310 nan 0.000 0.462 239 A N 1.866 124.781 122.820 0.157 0.000 1.873 239 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 239 A C 2.098 179.851 177.584 0.280 0.000 1.193 239 A CA 1.403 53.573 52.037 0.221 0.000 0.629 239 A CB -1.008 18.147 19.000 0.259 0.000 0.826 239 A HN 0.458 nan 8.150 nan 0.000 0.447 240 L N -0.924 120.447 121.223 0.247 0.000 2.051 240 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 240 L C 2.915 179.827 176.870 0.071 0.000 1.076 240 L CA 1.739 56.619 54.840 0.066 0.000 0.758 240 L CB -0.477 41.522 42.059 -0.100 0.000 0.890 240 L HN 0.486 nan 8.230 nan 0.000 0.433 241 A N -0.956 121.906 122.820 0.070 0.000 1.930 241 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 241 A C 2.072 179.701 177.584 0.075 0.000 1.175 241 A CA 1.419 53.490 52.037 0.057 0.000 0.627 241 A CB -0.371 18.655 19.000 0.043 0.000 0.815 241 A HN 0.500 nan 8.150 nan 0.000 0.443 242 E N -0.433 119.825 120.200 0.096 0.000 2.028 242 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 242 E C 1.974 178.631 176.600 0.095 0.000 0.988 242 E CA 1.177 57.630 56.400 0.088 0.000 0.799 242 E CB -0.265 29.491 29.700 0.095 0.000 0.755 242 E HN 0.301 nan 8.360 nan 0.000 0.447 243 V N 1.580 121.580 119.914 0.144 0.000 2.363 243 V HA -0.368 3.752 4.120 -0.000 0.000 0.254 243 V C 2.337 178.471 176.094 0.065 0.000 1.074 243 V CA 1.931 64.314 62.300 0.139 0.000 1.069 243 V CB -0.777 31.210 31.823 0.274 0.000 0.659 243 V HN 0.373 nan 8.190 nan 0.000 0.455 244 A N -0.417 122.452 122.820 0.083 0.000 1.958 244 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 244 A C 2.003 179.600 177.584 0.021 0.000 1.178 244 A CA 2.271 54.341 52.037 0.055 0.000 0.642 244 A CB -0.445 18.593 19.000 0.063 0.000 0.816 244 A HN 0.730 nan 8.150 nan 0.000 0.453 245 E N -0.826 119.388 120.200 0.025 0.000 2.479 245 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 245 E C 0.558 177.161 176.600 0.005 0.000 1.049 245 E CA -0.453 55.956 56.400 0.014 0.000 0.870 245 E CB 0.207 29.918 29.700 0.019 0.000 0.944 245 E HN 0.382 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.501 120.500 0.002 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 246 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535