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 3ccl_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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 Q N 1.124 120.889 119.800 -0.059 0.000 2.266 2 Q HA 0.871 5.211 4.340 -0.000 0.000 0.261 2 Q C -1.282 174.665 176.000 -0.088 0.000 0.985 2 Q CA -0.688 55.074 55.803 -0.069 0.000 0.873 2 Q CB 1.886 30.593 28.738 -0.052 0.000 1.306 2 Q HN 0.680 nan 8.270 nan 0.000 0.447 3 A N 1.381 124.140 122.820 -0.101 0.000 2.353 3 A HA 0.630 4.950 4.320 -0.000 0.000 0.299 3 A C -0.705 176.835 177.584 -0.073 0.000 1.089 3 A CA -0.826 51.147 52.037 -0.107 0.000 0.736 3 A CB 1.046 19.935 19.000 -0.184 0.000 1.195 3 A HN 0.687 nan 8.150 nan 0.000 0.447 4 T N 3.618 118.150 114.554 -0.036 0.000 2.779 4 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 4 T C 0.396 175.052 174.700 -0.073 0.000 0.938 4 T CA 0.529 62.577 62.100 -0.087 0.000 1.119 4 T CB -0.290 68.515 68.868 -0.105 0.000 0.891 4 T HN 0.428 nan 8.240 nan 0.000 0.526 5 I N 3.198 123.680 120.570 -0.147 0.000 2.472 5 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 5 I C -0.527 175.467 176.117 -0.205 0.000 1.016 5 I CA -0.650 60.611 61.300 -0.065 0.000 1.348 5 I CB 0.643 38.614 38.000 -0.049 0.000 1.417 5 I HN 0.551 nan 8.210 nan 0.000 0.521 6 Y N 2.513 122.805 120.300 -0.014 0.000 2.409 6 Y HA 0.267 4.817 4.550 -0.000 0.000 0.343 6 Y C -0.113 175.797 175.900 0.017 0.000 0.973 6 Y CA -1.222 56.877 58.100 -0.001 0.000 1.064 6 Y CB 1.344 39.801 38.460 -0.005 0.000 1.207 6 Y HN 0.609 nan 8.280 nan 0.000 0.452 7 D N 0.686 121.174 120.400 0.148 0.000 2.354 7 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 7 D C 0.700 177.085 176.300 0.142 0.000 1.138 7 D CA -0.504 53.565 54.000 0.116 0.000 0.958 7 D CB 0.919 41.760 40.800 0.068 0.000 1.144 7 D HN 0.541 nan 8.370 nan 0.000 0.458 8 L N -0.161 121.138 121.223 0.127 0.000 2.556 8 L HA -0.118 4.222 4.340 -0.000 0.000 0.230 8 L C 0.776 177.710 176.870 0.106 0.000 1.163 8 L CA 1.010 55.930 54.840 0.132 0.000 0.819 8 L CB -0.514 41.615 42.059 0.117 0.000 0.939 8 L HN 0.494 nan 8.230 nan 0.000 0.452 9 D N -0.369 120.089 120.400 0.095 0.000 2.367 9 D HA 0.084 4.724 4.640 -0.000 0.000 0.207 9 D C 1.583 177.938 176.300 0.092 0.000 1.034 9 D CA 1.031 55.078 54.000 0.078 0.000 0.861 9 D CB 0.946 41.782 40.800 0.060 0.000 0.943 9 D HN 0.369 nan 8.370 nan 0.000 0.515 10 G N 1.353 110.233 108.800 0.134 0.000 2.144 10 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 10 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 10 G C 0.079 175.137 174.900 0.263 0.000 0.988 10 G CA -0.484 44.719 45.100 0.171 0.000 0.659 10 G HN 0.130 nan 8.290 nan 0.000 0.522 11 N N 1.002 119.820 118.700 0.196 0.000 2.466 11 N HA 0.572 5.312 4.740 -0.000 0.000 0.294 11 N C 0.689 176.201 175.510 0.002 0.000 1.129 11 N CA 0.387 53.507 53.050 0.116 0.000 0.931 11 N CB 1.242 39.760 38.487 0.051 0.000 1.193 11 N HN 0.470 nan 8.380 nan 0.000 0.500 12 T N -2.116 112.343 114.554 -0.158 0.000 2.926 12 T HA 0.092 4.442 4.350 -0.000 0.000 0.307 12 T C 0.043 174.613 174.700 -0.216 0.000 1.059 12 T CA -0.210 61.653 62.100 -0.395 0.000 1.122 12 T CB 0.817 69.486 68.868 -0.332 0.000 0.972 12 T HN 0.414 nan 8.240 nan 0.000 0.545 13 D N 1.227 121.490 120.400 -0.229 0.000 3.060 13 D HA 0.370 5.010 4.640 -0.000 0.000 0.326 13 D C 0.772 177.007 176.300 -0.108 0.000 1.253 13 D CA 0.483 54.413 54.000 -0.118 0.000 0.737 13 D CB -0.036 40.725 40.800 -0.065 0.000 1.260 13 D HN 1.185 nan 8.370 nan 0.000 0.542 14 G N 1.851 110.579 108.800 -0.119 0.000 2.527 14 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.227 14 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.227 14 G C -0.687 174.146 174.900 -0.113 0.000 1.291 14 G CA 0.068 45.112 45.100 -0.094 0.000 0.904 14 G HN 0.532 nan 8.290 nan 0.000 0.577 15 E N -2.542 117.608 120.200 -0.083 0.000 2.393 15 E HA 0.539 4.888 4.350 -0.000 0.000 0.282 15 E C -0.598 175.964 176.600 -0.063 0.000 1.096 15 E CA -0.735 55.616 56.400 -0.082 0.000 0.866 15 E CB 1.260 30.908 29.700 -0.086 0.000 1.232 15 E HN 1.905 nan 8.360 nan 0.000 0.431 16 V N -1.774 118.100 119.914 -0.067 0.000 3.155 16 V HA 0.632 4.752 4.120 -0.000 0.000 0.313 16 V C -0.807 175.243 176.094 -0.074 0.000 1.162 16 V CA -1.110 61.153 62.300 -0.062 0.000 1.048 16 V CB 1.683 33.472 31.823 -0.057 0.000 1.092 16 V HN 0.686 nan 8.190 nan 0.000 0.447 17 D N 1.917 122.279 120.400 -0.064 0.000 2.343 17 D HA 0.426 5.066 4.640 -0.000 0.000 0.255 17 D C -0.304 175.938 176.300 -0.097 0.000 1.187 17 D CA 0.162 54.123 54.000 -0.066 0.000 0.875 17 D CB 1.183 41.959 40.800 -0.040 0.000 1.136 17 D HN 0.647 nan 8.370 nan 0.000 0.469 18 L N 5.908 127.053 121.223 -0.131 0.000 2.433 18 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 18 L C -2.107 174.714 176.870 -0.082 0.000 1.128 18 L CA -1.311 53.397 54.840 -0.220 0.000 0.875 18 L CB 0.071 41.969 42.059 -0.268 0.000 1.171 18 L HN 0.243 nan 8.230 nan 0.000 0.463 19 P HA -0.016 nan 4.420 nan 0.000 0.267 19 P C -0.166 177.235 177.300 0.170 0.000 1.201 19 P CA -0.076 63.090 63.100 0.110 0.000 0.775 19 P CB 0.650 32.448 31.700 0.163 0.000 0.854 20 D N 0.719 121.173 120.400 0.090 0.000 2.190 20 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 20 D C 1.807 178.142 176.300 0.058 0.000 0.992 20 D CA 1.444 55.482 54.000 0.064 0.000 0.854 20 D CB -0.694 40.124 40.800 0.029 0.000 0.936 20 D HN 0.264 nan 8.370 nan 0.000 0.462 21 V N -1.008 118.921 119.914 0.024 0.000 2.380 21 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 21 V C 2.020 178.020 176.094 -0.155 0.000 1.063 21 V CA 1.387 63.624 62.300 -0.105 0.000 1.055 21 V CB -1.379 30.304 31.823 -0.234 0.000 0.657 21 V HN -0.005 nan 8.190 nan 0.000 0.455 22 F N 1.156 121.072 119.950 -0.055 0.000 2.722 22 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 22 F C 2.155 177.933 175.800 -0.037 0.000 1.175 22 F CA 1.194 59.160 58.000 -0.057 0.000 1.462 22 F CB -0.504 38.440 39.000 -0.094 0.000 1.111 22 F HN 0.284 nan 8.300 nan 0.000 0.592 23 E N -1.172 119.087 120.200 0.097 0.000 2.501 23 E HA 0.070 4.420 4.350 -0.000 0.000 0.201 23 E C 0.358 176.969 176.600 0.020 0.000 1.016 23 E CA -0.062 56.372 56.400 0.056 0.000 0.920 23 E CB 0.328 30.056 29.700 0.046 0.000 1.023 23 E HN 0.042 nan 8.360 nan 0.000 0.474 24 T N 4.316 118.866 114.554 -0.007 0.000 2.888 24 T HA 0.065 4.415 4.350 -0.000 0.000 0.301 24 T C -2.221 172.472 174.700 -0.011 0.000 1.001 24 T CA -0.997 61.090 62.100 -0.022 0.000 1.147 24 T CB 0.532 69.368 68.868 -0.054 0.000 0.931 24 T HN 0.044 nan 8.240 nan 0.000 0.541 25 P HA 0.082 nan 4.420 nan 0.000 0.267 25 P C -0.268 177.030 177.300 -0.003 0.000 1.209 25 P CA -0.265 62.835 63.100 -0.000 0.000 0.763 25 P CB 0.328 32.029 31.700 0.000 0.000 0.816 26 V N 5.446 125.362 119.914 0.003 0.000 2.540 26 V HA -0.020 4.100 4.120 -0.000 0.000 0.297 26 V C 1.298 177.393 176.094 0.002 0.000 1.024 26 V CA 0.725 63.027 62.300 0.003 0.000 1.105 26 V CB -0.484 31.346 31.823 0.013 0.000 0.938 26 V HN 0.523 nan 8.190 nan 0.000 0.482 27 R N 3.267 123.766 120.500 -0.002 0.000 2.564 27 R HA 0.248 4.588 4.340 -0.000 0.000 0.282 27 R C 1.367 177.667 176.300 -0.000 0.000 1.573 27 R CA 0.433 56.532 56.100 -0.001 0.000 1.588 27 R CB 0.557 30.854 30.300 -0.005 0.000 1.154 27 R HN 0.858 nan 8.270 nan 0.000 0.606 28 S N 0.550 116.252 115.700 0.004 0.000 2.402 28 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 28 S C 1.481 176.083 174.600 0.003 0.000 1.030 28 S CA 1.532 59.735 58.200 0.005 0.000 1.003 28 S CB -0.202 63.003 63.200 0.009 0.000 0.813 28 S HN 0.693 nan 8.310 nan 0.000 0.477 29 D N 1.912 122.314 120.400 0.002 0.000 2.144 29 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 29 D C 2.030 178.330 176.300 0.000 0.000 0.978 29 D CA 0.855 54.856 54.000 0.002 0.000 0.833 29 D CB -0.504 40.297 40.800 0.001 0.000 0.961 29 D HN 0.488 nan 8.370 nan 0.000 0.470 30 L N 0.073 121.295 121.223 -0.001 0.000 2.131 30 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 30 L C 2.831 179.699 176.870 -0.003 0.000 1.087 30 L CA 0.431 55.269 54.840 -0.003 0.000 0.767 30 L CB -0.214 41.842 42.059 -0.006 0.000 0.917 30 L HN -0.047 nan 8.230 nan 0.000 0.441 31 I N 0.003 120.571 120.570 -0.003 0.000 2.226 31 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 31 I C 2.615 178.733 176.117 0.001 0.000 1.100 31 I CA 1.482 62.781 61.300 -0.002 0.000 1.374 31 I CB -0.801 37.198 38.000 -0.000 0.000 1.057 31 I HN 0.261 nan 8.210 nan 0.000 0.413 32 G N 0.723 109.524 108.800 0.002 0.000 2.422 32 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 32 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 32 G C 1.712 176.613 174.900 0.002 0.000 1.146 32 G CA 0.848 45.950 45.100 0.003 0.000 0.769 32 G HN 0.325 nan 8.290 nan 0.000 0.547 33 K N 0.492 120.892 120.400 0.001 0.000 2.057 33 K HA 0.109 4.429 4.320 -0.000 0.000 0.206 33 K C 2.788 179.389 176.600 0.001 0.000 1.050 33 K CA 1.169 57.457 56.287 0.001 0.000 0.935 33 K CB -0.296 32.204 32.500 -0.000 0.000 0.715 33 K HN 0.190 nan 8.250 nan 0.000 0.439 34 A N 0.574 123.394 122.820 0.000 0.000 1.902 34 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 34 A C 2.191 179.776 177.584 0.002 0.000 1.181 34 A CA 1.572 53.609 52.037 -0.000 0.000 0.623 34 A CB -0.532 18.467 19.000 -0.002 0.000 0.818 34 A HN 0.181 nan 8.150 nan 0.000 0.443 35 V N -0.301 119.614 119.914 0.003 0.000 2.453 35 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 35 V C 2.588 178.685 176.094 0.005 0.000 1.048 35 V CA 2.029 64.332 62.300 0.004 0.000 1.049 35 V CB -0.749 31.077 31.823 0.005 0.000 0.672 35 V HN 0.631 nan 8.190 nan 0.000 0.457 36 R N 0.248 120.751 120.500 0.005 0.000 2.081 36 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 36 R C 2.279 178.583 176.300 0.007 0.000 1.131 36 R CA 1.611 57.715 56.100 0.006 0.000 0.960 36 R CB -0.369 29.933 30.300 0.005 0.000 0.856 36 R HN 0.492 nan 8.270 nan 0.000 0.436 37 A N 0.459 123.282 122.820 0.006 0.000 1.930 37 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 37 A C 2.281 179.869 177.584 0.007 0.000 1.175 37 A CA 1.478 53.519 52.037 0.006 0.000 0.627 37 A CB -0.589 18.413 19.000 0.004 0.000 0.815 37 A HN 0.509 nan 8.150 nan 0.000 0.443 38 A N -0.565 122.259 122.820 0.006 0.000 1.898 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 38 A C 2.117 179.706 177.584 0.009 0.000 1.181 38 A CA 1.569 53.611 52.037 0.007 0.000 0.620 38 A CB -0.527 18.476 19.000 0.006 0.000 0.819 38 A HN 0.642 nan 8.150 nan 0.000 0.442 39 Q N -0.693 119.112 119.800 0.009 0.000 2.119 39 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 39 Q C 2.352 178.360 176.000 0.012 0.000 0.972 39 Q CA 1.274 57.082 55.803 0.009 0.000 0.847 39 Q CB -0.332 28.411 28.738 0.008 0.000 0.903 39 Q HN 0.675 nan 8.270 nan 0.000 0.433 40 A N 1.349 124.178 122.820 0.014 0.000 1.968 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 40 A C 1.627 179.223 177.584 0.020 0.000 1.169 40 A CA 1.054 53.102 52.037 0.018 0.000 0.638 40 A CB -0.244 18.767 19.000 0.017 0.000 0.812 40 A HN 0.255 nan 8.150 nan 0.000 0.446 41 N N 0.222 118.931 118.700 0.015 0.000 2.520 41 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 41 N C 1.396 176.916 175.510 0.017 0.000 1.068 41 N CA 1.320 54.379 53.050 0.015 0.000 0.911 41 N CB -0.258 38.236 38.487 0.011 0.000 0.961 41 N HN 0.807 nan 8.380 nan 0.000 0.446 42 R N -0.750 119.760 120.500 0.016 0.000 2.468 42 R HA 0.291 4.631 4.340 -0.000 0.000 0.280 42 R C -0.181 176.130 176.300 0.019 0.000 0.963 42 R CA -0.382 55.727 56.100 0.016 0.000 1.083 42 R CB 0.239 30.547 30.300 0.012 0.000 1.200 42 R HN -0.255 nan 8.270 nan 0.000 0.541 43 K N 2.198 122.613 120.400 0.026 0.000 2.249 43 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 43 K C -0.418 176.213 176.600 0.051 0.000 1.033 43 K CA -0.082 56.226 56.287 0.034 0.000 0.946 43 K CB 1.194 33.721 32.500 0.045 0.000 1.005 43 K HN 0.190 nan 8.250 nan 0.000 0.469 44 Q N 1.392 121.226 119.800 0.057 0.000 2.230 44 Q HA 0.201 4.541 4.340 -0.000 0.000 0.248 44 Q C -0.576 175.518 176.000 0.157 0.000 0.915 44 Q CA -0.830 55.019 55.803 0.078 0.000 0.900 44 Q CB 1.091 29.862 28.738 0.055 0.000 1.229 44 Q HN 0.477 nan 8.270 nan 0.000 0.439 45 D N 1.061 121.541 120.400 0.132 0.000 2.382 45 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 45 D C -0.678 175.764 176.300 0.237 0.000 1.146 45 D CA 0.612 54.697 54.000 0.141 0.000 0.897 45 D CB 0.509 41.340 40.800 0.051 0.000 1.197 45 D HN 0.420 nan 8.370 nan 0.000 0.432 46 Y N -2.033 118.268 120.300 0.002 0.000 2.764 46 Y HA 0.654 5.204 4.550 -0.000 0.000 0.331 46 Y C -0.449 175.452 175.900 0.002 0.000 1.280 46 Y CA -1.092 57.010 58.100 0.003 0.000 1.065 46 Y CB 1.234 39.696 38.460 0.003 0.000 1.319 46 Y HN 0.573 nan 8.280 nan 0.000 0.453 47 G N 0.429 109.248 108.800 0.032 0.000 2.358 47 G HA2 0.461 4.421 3.960 -0.000 0.000 0.303 47 G HA3 0.461 4.421 3.960 -0.000 0.000 0.303 47 G C -1.371 173.547 174.900 0.029 0.000 1.537 47 G CA -0.567 44.486 45.100 -0.079 0.000 0.928 47 G HN 1.259 nan 8.290 nan 0.000 0.656 48 S N 0.295 116.005 115.700 0.017 0.000 2.608 48 S HA 0.485 4.955 4.470 -0.000 0.000 0.261 48 S C 0.165 174.770 174.600 0.009 0.000 1.314 48 S CA -0.342 57.875 58.200 0.028 0.000 0.992 48 S CB 1.461 64.675 63.200 0.023 0.000 0.935 48 S HN 0.755 nan 8.310 nan 0.000 0.564 49 D N 0.886 121.300 120.400 0.023 0.000 2.472 49 D HA -0.007 4.633 4.640 -0.000 0.000 0.248 49 D C 1.188 177.488 176.300 -0.001 0.000 1.174 49 D CA 0.135 54.153 54.000 0.031 0.000 0.883 49 D CB 0.488 41.322 40.800 0.057 0.000 1.149 49 D HN 0.555 nan 8.370 nan 0.000 0.488 50 E N 3.101 123.276 120.200 -0.042 0.000 2.187 50 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 50 E C 0.878 177.306 176.600 -0.288 0.000 1.004 50 E CA 1.257 57.547 56.400 -0.183 0.000 0.813 50 E CB -0.084 29.454 29.700 -0.270 0.000 0.736 50 E HN 0.699 nan 8.360 nan 0.000 0.468 51 Y N -0.274 120.021 120.300 -0.008 0.000 2.467 51 Y HA 0.317 4.867 4.550 -0.000 0.000 0.250 51 Y C 0.803 176.697 175.900 -0.009 0.000 1.155 51 Y CA -0.374 57.720 58.100 -0.009 0.000 1.249 51 Y CB 0.622 39.078 38.460 -0.008 0.000 1.146 51 Y HN -0.146 nan 8.280 nan 0.000 0.524 52 A N 0.558 123.441 122.820 0.105 0.000 2.545 52 A HA 0.367 4.687 4.320 -0.000 0.000 0.253 52 A C 1.586 179.200 177.584 0.050 0.000 1.074 52 A CA 1.085 53.163 52.037 0.068 0.000 0.760 52 A CB -0.853 18.171 19.000 0.040 0.000 1.005 52 A HN 0.906 nan 8.150 nan 0.000 0.506 53 G N 1.305 110.133 108.800 0.048 0.000 2.199 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 53 G C 0.616 175.541 174.900 0.041 0.000 0.982 53 G CA 0.534 45.654 45.100 0.032 0.000 0.632 53 G HN 0.836 nan 8.290 nan 0.000 0.529 54 L N -0.594 120.678 121.223 0.081 0.000 2.585 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.226 54 L C 1.815 178.729 176.870 0.073 0.000 1.113 54 L CA -0.168 54.734 54.840 0.103 0.000 0.876 54 L CB 0.183 42.370 42.059 0.213 0.000 1.072 54 L HN 0.011 nan 8.230 nan 0.000 0.468 55 R N 0.632 121.159 120.500 0.046 0.000 4.886 55 R HA 0.098 4.438 4.340 -0.000 0.000 0.181 55 R C -0.159 176.135 176.300 -0.011 0.000 1.989 55 R CA 0.259 56.356 56.100 -0.005 0.000 1.623 55 R CB -0.574 29.720 30.300 -0.011 0.000 1.383 55 R HN -0.060 nan 8.270 nan 0.000 0.847 56 T N -0.743 113.806 114.554 -0.008 0.000 2.942 56 T HA 0.351 4.701 4.350 -0.000 0.000 0.327 56 T C -2.514 172.173 174.700 -0.022 0.000 1.360 56 T CA -1.380 60.711 62.100 -0.016 0.000 1.055 56 T CB 1.578 70.439 68.868 -0.013 0.000 1.261 56 T HN 0.095 nan 8.240 nan 0.000 0.485 57 P HA 0.408 nan 4.420 nan 0.000 0.259 57 P C 0.154 177.420 177.300 -0.057 0.000 1.530 57 P CA -0.213 62.864 63.100 -0.039 0.000 1.022 57 P CB -0.246 31.431 31.700 -0.038 0.000 1.514 58 A N 0.720 123.506 122.820 -0.057 0.000 2.587 58 A HA 0.051 4.371 4.320 -0.000 0.000 0.235 58 A C 0.274 177.791 177.584 -0.112 0.000 1.044 58 A CA 0.590 52.576 52.037 -0.085 0.000 0.754 58 A CB -0.201 18.762 19.000 -0.063 0.000 0.968 58 A HN 0.371 nan 8.150 nan 0.000 0.509 59 E N 1.394 121.483 120.200 -0.185 0.000 2.340 59 E HA 0.486 4.836 4.350 -0.000 0.000 0.273 59 E C -0.556 175.851 176.600 -0.322 0.000 0.891 59 E CA -0.539 55.735 56.400 -0.211 0.000 0.757 59 E CB 1.747 31.325 29.700 -0.204 0.000 1.231 59 E HN 0.700 nan 8.360 nan 0.000 0.439 60 S N 2.630 118.193 115.700 -0.229 0.000 2.565 60 S HA 0.199 4.669 4.470 -0.000 0.000 0.274 60 S C 0.379 174.827 174.600 -0.253 0.000 1.309 60 S CA -0.314 57.763 58.200 -0.204 0.000 1.043 60 S CB 0.282 63.432 63.200 -0.082 0.000 0.939 60 S HN 0.553 nan 8.310 nan 0.000 0.504 61 F N 3.474 123.380 119.950 -0.072 0.000 2.512 61 F HA 0.258 4.785 4.527 -0.000 0.000 0.296 61 F C 1.873 177.578 175.800 -0.158 0.000 1.110 61 F CA 0.790 58.739 58.000 -0.085 0.000 1.446 61 F CB -0.324 38.644 39.000 -0.053 0.000 1.092 61 F HN 0.993 nan 8.300 nan 0.000 0.554 62 G N 0.026 108.737 108.800 -0.148 0.000 2.632 62 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.224 62 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.224 62 G C -0.293 174.363 174.900 -0.406 0.000 1.341 62 G CA -0.589 44.222 45.100 -0.481 0.000 0.880 62 G HN 0.154 nan 8.290 nan 0.000 0.566 63 S N 0.152 115.704 115.700 -0.247 0.000 2.585 63 S HA 0.578 5.048 4.470 -0.000 0.000 0.273 63 S C 1.381 175.995 174.600 0.024 0.000 1.339 63 S CA 1.377 59.608 58.200 0.052 0.000 1.028 63 S CB 1.167 64.442 63.200 0.125 0.000 0.906 63 S HN 2.524 nan 8.310 nan 0.000 0.528 64 G N 1.661 110.486 108.800 0.041 0.000 2.905 64 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.196 64 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.196 64 G C 0.391 175.282 174.900 -0.015 0.000 1.044 64 G CA -0.169 44.935 45.100 0.007 0.000 0.778 64 G HN 0.691 nan 8.290 nan 0.000 0.474 65 R N 0.965 121.451 120.500 -0.024 0.000 2.633 65 R HA 0.528 4.868 4.340 -0.000 0.000 0.348 65 R C 1.323 177.610 176.300 -0.021 0.000 1.100 65 R CA 0.471 56.538 56.100 -0.057 0.000 1.068 65 R CB 0.258 30.468 30.300 -0.151 0.000 1.351 65 R HN 1.430 nan 8.270 nan 0.000 0.575 66 G N 1.186 109.994 108.800 0.013 0.000 2.283 66 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 66 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 66 G C -0.392 174.531 174.900 0.038 0.000 1.029 66 G CA 0.459 45.573 45.100 0.024 0.000 0.840 66 G HN 0.544 nan 8.290 nan 0.000 0.505 67 Q N -1.114 118.728 119.800 0.070 0.000 2.423 67 Q HA 0.709 5.049 4.340 -0.000 0.000 0.278 67 Q C 0.258 176.351 176.000 0.154 0.000 1.097 67 Q CA -0.507 55.351 55.803 0.092 0.000 0.809 67 Q CB 2.038 30.830 28.738 0.089 0.000 1.391 67 Q HN 0.790 nan 8.270 nan 0.000 0.428 68 A N 0.789 123.682 122.820 0.122 0.000 2.498 68 A HA 0.046 4.366 4.320 -0.000 0.000 0.239 68 A C -0.506 177.221 177.584 0.239 0.000 1.068 68 A CA 0.109 52.221 52.037 0.125 0.000 0.766 68 A CB -0.156 18.880 19.000 0.061 0.000 1.003 68 A HN 0.770 nan 8.150 nan 0.000 0.497 69 H N 1.306 120.402 119.070 0.042 0.000 3.563 69 H HA 0.255 4.811 4.556 -0.000 0.000 0.219 69 H C -0.652 174.692 175.328 0.025 0.000 1.771 69 H CA -0.469 55.604 56.048 0.042 0.000 1.458 69 H CB -0.443 29.337 29.762 0.029 0.000 1.796 69 H HN 0.287 nan 8.280 nan 0.000 0.652 70 V N 3.387 123.383 119.914 0.138 0.000 2.459 70 V HA 0.180 4.300 4.120 -0.000 0.000 0.295 70 V C -2.003 174.105 176.094 0.024 0.000 1.029 70 V CA -2.327 60.015 62.300 0.070 0.000 0.874 70 V CB 1.765 33.625 31.823 0.062 0.000 0.985 70 V HN 0.407 nan 8.190 nan 0.000 0.438 71 P HA 0.226 nan 4.420 nan 0.000 0.264 71 P C -0.666 176.592 177.300 -0.070 0.000 1.193 71 P CA 0.177 63.235 63.100 -0.070 0.000 0.763 71 P CB 0.435 32.104 31.700 -0.051 0.000 0.810 72 K N 2.207 122.522 120.400 -0.141 0.000 2.482 72 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 72 K C -0.958 175.570 176.600 -0.119 0.000 0.969 72 K CA -0.847 55.385 56.287 -0.091 0.000 0.842 72 K CB 2.069 34.561 32.500 -0.012 0.000 1.359 72 K HN 0.187 nan 8.250 nan 0.000 0.441 73 Q N 1.432 121.206 119.800 -0.045 0.000 2.263 73 Q HA 0.204 4.544 4.340 -0.000 0.000 0.262 73 Q C -1.652 174.353 176.000 0.008 0.000 0.984 73 Q CA -0.096 55.686 55.803 -0.034 0.000 0.813 73 Q CB 1.064 29.782 28.738 -0.033 0.000 1.299 73 Q HN 0.595 nan 8.270 nan 0.000 0.428 74 D N 3.548 123.964 120.400 0.028 0.000 2.837 74 D HA -0.205 4.435 4.640 -0.000 0.000 0.230 74 D C 0.642 176.977 176.300 0.059 0.000 1.152 74 D CA 2.044 56.070 54.000 0.043 0.000 0.736 74 D CB -1.261 39.553 40.800 0.024 0.000 1.084 74 D HN 1.140 nan 8.370 nan 0.000 0.429 75 G N -0.792 108.063 108.800 0.092 0.000 2.176 75 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.253 75 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.253 75 G C 0.274 175.220 174.900 0.076 0.000 0.979 75 G CA 0.348 45.510 45.100 0.102 0.000 0.641 75 G HN 0.522 nan 8.290 nan 0.000 0.530 76 R N 0.367 120.899 120.500 0.053 0.000 2.562 76 R HA 0.704 5.044 4.340 -0.000 0.000 0.298 76 R C 0.526 176.843 176.300 0.028 0.000 0.961 76 R CA -0.106 56.016 56.100 0.037 0.000 0.881 76 R CB 1.688 32.003 30.300 0.024 0.000 1.159 76 R HN 0.479 nan 8.270 nan 0.000 0.450 77 A N 2.961 125.798 122.820 0.029 0.000 2.425 77 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 77 A C 0.070 177.658 177.584 0.007 0.000 1.077 77 A CA 0.342 52.391 52.037 0.019 0.000 0.781 77 A CB 0.421 19.436 19.000 0.026 0.000 1.020 77 A HN 0.793 nan 8.150 nan 0.000 0.494 78 R N -0.995 119.504 120.500 -0.003 0.000 2.762 78 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 78 R C 0.872 177.168 176.300 -0.007 0.000 1.038 78 R CA -0.197 55.900 56.100 -0.005 0.000 0.906 78 R CB 0.991 31.286 30.300 -0.009 0.000 1.259 78 R HN 0.981 nan 8.270 nan 0.000 0.457 79 R N -0.559 119.939 120.500 -0.004 0.000 1.227 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.022 79 R C -0.090 176.205 176.300 -0.009 0.000 0.961 79 R CA 2.065 58.163 56.100 -0.004 0.000 1.953 79 R CB -1.946 28.351 30.300 -0.006 0.000 0.169 79 R HN 0.452 nan 8.270 nan 0.000 0.722 80 V N 0.107 120.015 119.914 -0.011 0.000 2.752 80 V HA 0.009 4.129 4.120 -0.000 0.000 0.306 80 V C -1.474 174.610 176.094 -0.017 0.000 1.099 80 V CA 0.111 62.403 62.300 -0.015 0.000 1.240 80 V CB 0.559 32.377 31.823 -0.007 0.000 0.887 80 V HN 0.373 nan 8.190 nan 0.000 0.499 81 P HA -0.218 nan 4.420 nan 0.000 0.217 81 P C 1.647 178.938 177.300 -0.015 0.000 1.151 81 P CA 1.994 65.076 63.100 -0.030 0.000 0.849 81 P CB -0.048 31.622 31.700 -0.051 0.000 0.787 82 Q N -0.931 118.864 119.800 -0.009 0.000 2.451 82 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 82 Q C 0.443 176.445 176.000 0.003 0.000 0.947 82 Q CA 0.423 56.225 55.803 -0.001 0.000 0.937 82 Q CB -0.272 28.466 28.738 0.002 0.000 1.025 82 Q HN 0.053 nan 8.270 nan 0.000 0.511 83 A N 1.101 123.922 122.820 0.002 0.000 2.306 83 A HA 0.523 4.843 4.320 -0.000 0.000 0.314 83 A C -0.147 177.440 177.584 0.006 0.000 1.164 83 A CA -0.649 51.392 52.037 0.006 0.000 0.822 83 A CB 1.210 20.214 19.000 0.007 0.000 1.130 83 A HN 0.110 nan 8.150 nan 0.000 0.496 84 V N 3.806 123.725 119.914 0.008 0.000 2.673 84 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 84 V C 0.559 176.658 176.094 0.008 0.000 1.046 84 V CA 0.404 62.709 62.300 0.008 0.000 1.126 84 V CB 0.325 32.154 31.823 0.010 0.000 0.934 84 V HN 1.020 nan 8.190 nan 0.000 0.487 85 K N 1.044 121.448 120.400 0.008 0.000 3.467 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.309 85 K C 0.482 177.087 176.600 0.007 0.000 1.350 85 K CA 1.055 57.347 56.287 0.008 0.000 0.934 85 K CB -1.907 30.598 32.500 0.008 0.000 1.312 85 K HN 1.045 nan 8.250 nan 0.000 0.461 86 G N 1.129 109.931 108.800 0.004 0.000 2.504 86 G HA2 0.439 4.399 3.960 -0.000 0.000 0.288 86 G HA3 0.439 4.399 3.960 -0.000 0.000 0.288 86 G C 0.255 175.153 174.900 -0.004 0.000 1.182 86 G CA -0.429 44.670 45.100 -0.001 0.000 0.894 86 G HN 0.331 nan 8.290 nan 0.000 0.521 87 R N -0.787 119.707 120.500 -0.009 0.000 2.784 87 R HA 0.310 4.650 4.340 -0.000 0.000 0.266 87 R C 0.077 176.359 176.300 -0.030 0.000 1.044 87 R CA -0.181 55.909 56.100 -0.018 0.000 1.151 87 R CB 0.356 30.638 30.300 -0.030 0.000 1.037 87 R HN 0.271 nan 8.270 nan 0.000 0.478 88 S N 0.896 116.577 115.700 -0.032 0.000 2.465 88 S HA 0.291 4.761 4.470 -0.000 0.000 0.279 88 S C 1.270 175.825 174.600 -0.076 0.000 1.201 88 S CA -0.008 58.172 58.200 -0.034 0.000 1.053 88 S CB 0.984 64.177 63.200 -0.013 0.000 0.953 88 S HN 0.711 nan 8.310 nan 0.000 0.488 89 A N 4.859 127.614 122.820 -0.108 0.000 1.869 89 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 89 A C 0.894 178.225 177.584 -0.422 0.000 1.203 89 A CA 1.477 53.360 52.037 -0.256 0.000 0.638 89 A CB -0.454 18.401 19.000 -0.242 0.000 0.831 89 A HN 0.915 nan 8.150 nan 0.000 0.450 90 H N -0.745 118.314 119.070 -0.019 0.000 2.429 90 H HA 0.313 4.869 4.556 -0.000 0.000 0.231 90 H C -2.524 172.788 175.328 -0.026 0.000 1.416 90 H CA -1.631 54.402 56.048 -0.025 0.000 1.443 90 H CB 0.105 29.855 29.762 -0.021 0.000 1.591 90 H HN 0.494 nan 8.280 nan 0.000 0.507 91 P HA 0.280 nan 4.420 nan 0.000 0.277 91 P C -2.733 174.555 177.300 -0.021 0.000 1.271 91 P CA -1.623 61.486 63.100 0.014 0.000 0.795 91 P CB 0.593 32.288 31.700 -0.008 0.000 1.101 92 P HA 0.234 nan 4.420 nan 0.000 0.271 92 P C -0.546 176.624 177.300 -0.217 0.000 1.216 92 P CA 0.287 63.271 63.100 -0.195 0.000 0.771 92 P CB 0.326 31.862 31.700 -0.274 0.000 0.864 93 K N 1.433 121.692 120.400 -0.236 0.000 2.259 93 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 93 K C 1.047 177.525 176.600 -0.203 0.000 0.936 93 K CA -0.592 55.591 56.287 -0.173 0.000 0.810 93 K CB 1.292 33.728 32.500 -0.107 0.000 1.143 93 K HN 0.211 nan 8.250 nan 0.000 0.427 94 T N 1.818 116.288 114.554 -0.140 0.000 2.821 94 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 94 T C 0.949 175.603 174.700 -0.076 0.000 1.046 94 T CA 1.577 63.617 62.100 -0.101 0.000 1.139 94 T CB -0.045 68.793 68.868 -0.050 0.000 0.871 94 T HN 0.565 nan 8.240 nan 0.000 0.454 95 E N 1.288 121.448 120.200 -0.067 0.000 2.267 95 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 95 E C 0.984 177.555 176.600 -0.049 0.000 0.998 95 E CA 0.595 56.966 56.400 -0.049 0.000 0.830 95 E CB -0.178 29.495 29.700 -0.045 0.000 0.751 95 E HN 0.435 nan 8.360 nan 0.000 0.491 96 K N 1.843 122.201 120.400 -0.070 0.000 2.448 96 K HA -0.064 4.256 4.320 -0.000 0.000 0.278 96 K C -0.458 176.118 176.600 -0.041 0.000 1.009 96 K CA -0.103 56.147 56.287 -0.063 0.000 0.995 96 K CB 0.457 32.901 32.500 -0.094 0.000 0.917 96 K HN -0.164 nan 8.250 nan 0.000 0.481 97 D N 4.077 124.461 120.400 -0.026 0.000 2.365 97 D HA 0.085 4.725 4.640 -0.000 0.000 0.237 97 D C 0.027 176.324 176.300 -0.005 0.000 1.190 97 D CA 0.015 54.007 54.000 -0.012 0.000 0.867 97 D CB 0.602 41.396 40.800 -0.010 0.000 1.050 97 D HN 0.504 nan 8.370 nan 0.000 0.491 98 R N 1.622 122.126 120.500 0.007 0.000 2.388 98 R HA 0.110 4.450 4.340 -0.000 0.000 0.247 98 R C 0.521 176.834 176.300 0.022 0.000 0.931 98 R CA -0.218 55.895 56.100 0.022 0.000 1.082 98 R CB 0.295 30.624 30.300 0.047 0.000 1.135 98 R HN 0.399 nan 8.270 nan 0.000 0.525 99 S N -0.447 115.261 115.700 0.014 0.000 2.690 99 S HA 0.550 5.020 4.470 -0.000 0.000 0.291 99 S C -0.191 174.414 174.600 0.008 0.000 1.138 99 S CA -0.815 57.393 58.200 0.012 0.000 1.013 99 S CB 1.565 64.771 63.200 0.010 0.000 1.053 99 S HN 0.045 nan 8.310 nan 0.000 0.539 100 L N 1.418 122.646 121.223 0.008 0.000 2.386 100 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 100 L C -0.986 175.886 176.870 0.004 0.000 0.993 100 L CA -0.904 53.939 54.840 0.005 0.000 0.819 100 L CB 1.933 43.996 42.059 0.006 0.000 1.294 100 L HN 0.615 nan 8.230 nan 0.000 0.414 101 D N 2.172 122.573 120.400 0.002 0.000 2.294 101 D HA 0.677 5.317 4.640 -0.000 0.000 0.250 101 D C -0.995 175.305 176.300 0.001 0.000 1.058 101 D CA -0.044 53.956 54.000 0.002 0.000 0.950 101 D CB 1.881 42.682 40.800 0.000 0.000 1.158 101 D HN 0.048 nan 8.370 nan 0.000 0.453 102 L N 2.104 123.328 121.223 0.001 0.000 2.562 102 L HA 0.311 4.650 4.340 -0.000 0.000 0.266 102 L C -1.369 175.501 176.870 -0.001 0.000 0.949 102 L CA -0.643 54.197 54.840 -0.000 0.000 0.879 102 L CB 1.514 43.573 42.059 0.000 0.000 1.278 102 L HN 0.179 nan 8.230 nan 0.000 0.404 103 N N 2.846 121.545 118.700 -0.001 0.000 2.412 103 N HA 0.024 4.764 4.740 -0.000 0.000 0.254 103 N C 0.615 176.123 175.510 -0.002 0.000 1.232 103 N CA 0.027 53.076 53.050 -0.002 0.000 0.880 103 N CB 0.709 39.194 38.487 -0.002 0.000 1.076 103 N HN 0.537 nan 8.380 nan 0.000 0.458 104 D N 2.165 122.564 120.400 -0.002 0.000 2.123 104 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 104 D C 1.271 177.568 176.300 -0.004 0.000 0.992 104 D CA 1.437 55.435 54.000 -0.003 0.000 0.833 104 D CB 0.203 41.002 40.800 -0.002 0.000 0.954 104 D HN 0.530 nan 8.370 nan 0.000 0.455 105 K N 0.504 120.901 120.400 -0.005 0.000 2.057 105 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 105 K C 2.139 178.735 176.600 -0.007 0.000 1.049 105 K CA 0.871 57.155 56.287 -0.006 0.000 0.931 105 K CB -0.071 32.425 32.500 -0.005 0.000 0.714 105 K HN 0.157 nan 8.250 nan 0.000 0.440 106 E N 0.879 121.076 120.200 -0.006 0.000 2.077 106 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 106 E C 2.215 178.811 176.600 -0.007 0.000 0.989 106 E CA 0.902 57.298 56.400 -0.006 0.000 0.800 106 E CB 0.158 29.855 29.700 -0.005 0.000 0.746 106 E HN 0.135 nan 8.360 nan 0.000 0.452 107 R N 0.238 120.734 120.500 -0.006 0.000 2.073 107 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 107 R C 2.230 178.524 176.300 -0.010 0.000 1.120 107 R CA 1.512 57.608 56.100 -0.007 0.000 0.967 107 R CB -0.005 30.293 30.300 -0.004 0.000 0.862 107 R HN 0.235 nan 8.270 nan 0.000 0.436 108 Q N 0.255 120.049 119.800 -0.011 0.000 2.124 108 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 108 Q C 2.050 178.037 176.000 -0.022 0.000 0.977 108 Q CA 1.214 57.008 55.803 -0.015 0.000 0.850 108 Q CB -0.078 28.653 28.738 -0.013 0.000 0.901 108 Q HN 0.199 nan 8.270 nan 0.000 0.429 109 L N 0.447 121.658 121.223 -0.019 0.000 2.083 109 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 109 L C 2.074 178.928 176.870 -0.026 0.000 1.083 109 L CA 2.009 56.835 54.840 -0.023 0.000 0.752 109 L CB -0.753 41.296 42.059 -0.017 0.000 0.899 109 L HN 0.123 nan 8.230 nan 0.000 0.433 110 A N -1.340 121.468 122.820 -0.020 0.000 1.969 110 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 110 A C 2.234 179.802 177.584 -0.027 0.000 1.169 110 A CA 1.707 53.733 52.037 -0.019 0.000 0.635 110 A CB -0.943 18.049 19.000 -0.012 0.000 0.810 110 A HN 0.301 nan 8.150 nan 0.000 0.445 111 V N 0.103 120.000 119.914 -0.029 0.000 2.237 111 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 111 V C 2.624 178.680 176.094 -0.064 0.000 1.046 111 V CA 2.372 64.650 62.300 -0.035 0.000 1.007 111 V CB -0.867 30.939 31.823 -0.029 0.000 0.638 111 V HN 0.552 nan 8.190 nan 0.000 0.445 112 R N 0.008 120.464 120.500 -0.075 0.000 2.091 112 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 112 R C 2.669 178.896 176.300 -0.121 0.000 1.136 112 R CA 1.688 57.718 56.100 -0.117 0.000 0.959 112 R CB -0.645 29.600 30.300 -0.091 0.000 0.856 112 R HN 0.481 nan 8.270 nan 0.000 0.437 113 S N 0.288 115.945 115.700 -0.073 0.000 2.368 113 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 113 S C 2.049 176.619 174.600 -0.051 0.000 1.030 113 S CA 1.172 59.339 58.200 -0.055 0.000 0.999 113 S CB -0.142 63.039 63.200 -0.031 0.000 0.844 113 S HN 0.452 nan 8.310 nan 0.000 0.459 114 A N 1.015 123.808 122.820 -0.044 0.000 1.969 114 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 114 A C 2.073 179.637 177.584 -0.034 0.000 1.169 114 A CA 1.313 53.335 52.037 -0.025 0.000 0.635 114 A CB -0.683 18.308 19.000 -0.016 0.000 0.810 114 A HN 0.527 nan 8.150 nan 0.000 0.445 115 L N -0.311 120.855 121.223 -0.096 0.000 2.056 115 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 115 L C 2.718 179.442 176.870 -0.242 0.000 1.078 115 L CA 2.027 56.758 54.840 -0.181 0.000 0.749 115 L CB -0.972 40.876 42.059 -0.352 0.000 0.901 115 L HN 0.345 nan 8.230 nan 0.000 0.433 116 A N -0.832 121.852 122.820 -0.226 0.000 1.969 116 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 116 A C 2.357 179.971 177.584 0.050 0.000 1.169 116 A CA 1.411 53.396 52.037 -0.087 0.000 0.635 116 A CB -0.914 18.043 19.000 -0.072 0.000 0.810 116 A HN 0.488 nan 8.150 nan 0.000 0.445 117 A N -0.908 121.927 122.820 0.025 0.000 2.121 117 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 117 A C 2.111 179.739 177.584 0.074 0.000 1.154 117 A CA 1.919 53.984 52.037 0.046 0.000 0.679 117 A CB -0.959 18.059 19.000 0.029 0.000 0.795 117 A HN 0.419 nan 8.150 nan 0.000 0.458 118 T N 0.089 114.714 114.554 0.118 0.000 2.915 118 T HA 0.085 4.435 4.350 -0.000 0.000 0.269 118 T C 1.721 176.499 174.700 0.130 0.000 1.071 118 T CA 1.130 63.316 62.100 0.143 0.000 1.132 118 T CB -0.181 68.863 68.868 0.294 0.000 0.878 118 T HN 0.537 nan 8.240 nan 0.000 0.479 119 A N 1.188 124.118 122.820 0.183 0.000 2.327 119 A HA 0.164 4.484 4.320 -0.000 0.000 0.228 119 A C 0.548 178.172 177.584 0.066 0.000 1.275 119 A CA -0.111 51.986 52.037 0.100 0.000 0.875 119 A CB -0.067 19.011 19.000 0.130 0.000 0.925 119 A HN 0.244 nan 8.150 nan 0.000 0.493 120 D N -0.033 120.407 120.400 0.068 0.000 2.446 120 D HA 0.522 5.162 4.640 -0.000 0.000 0.251 120 D C 1.047 177.398 176.300 0.084 0.000 1.137 120 D CA 0.294 54.333 54.000 0.066 0.000 0.890 120 D CB 1.284 42.121 40.800 0.062 0.000 1.071 120 D HN 0.060 nan 8.370 nan 0.000 0.528 121 A N 3.780 126.665 122.820 0.108 0.000 2.032 121 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 121 A C 1.607 179.328 177.584 0.228 0.000 1.165 121 A CA 1.386 53.546 52.037 0.205 0.000 0.645 121 A CB -0.007 19.114 19.000 0.203 0.000 0.807 121 A HN 0.550 nan 8.150 nan 0.000 0.453 122 D N -0.217 120.262 120.400 0.133 0.000 2.120 122 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 122 D C 2.028 178.398 176.300 0.117 0.000 0.972 122 D CA 0.781 54.848 54.000 0.111 0.000 0.837 122 D CB -0.328 40.512 40.800 0.066 0.000 0.989 122 D HN 0.429 nan 8.370 nan 0.000 0.469 123 L N 0.945 122.226 121.223 0.096 0.000 2.012 123 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 123 L C 2.608 179.544 176.870 0.111 0.000 1.073 123 L CA 0.835 55.726 54.840 0.085 0.000 0.748 123 L CB -0.314 41.784 42.059 0.066 0.000 0.891 123 L HN -0.068 nan 8.230 nan 0.000 0.431 124 V N -0.120 119.865 119.914 0.118 0.000 2.392 124 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 124 V C 2.609 178.854 176.094 0.251 0.000 1.059 124 V CA 1.926 64.293 62.300 0.111 0.000 1.051 124 V CB -0.925 30.853 31.823 -0.075 0.000 0.658 124 V HN 0.530 nan 8.190 nan 0.000 0.455 125 A N -0.572 122.446 122.820 0.331 0.000 1.970 125 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 125 A C 1.936 179.628 177.584 0.179 0.000 1.170 125 A CA 1.412 53.662 52.037 0.355 0.000 0.645 125 A CB -0.413 18.751 19.000 0.273 0.000 0.816 125 A HN 0.513 nan 8.150 nan 0.000 0.447 126 D N -0.396 120.082 120.400 0.130 0.000 2.144 126 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 126 D C 1.998 178.334 176.300 0.060 0.000 0.978 126 D CA 0.924 54.970 54.000 0.077 0.000 0.833 126 D CB -0.317 40.520 40.800 0.062 0.000 0.961 126 D HN 0.456 nan 8.370 nan 0.000 0.470 127 R N -0.358 120.190 120.500 0.080 0.000 2.152 127 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 127 R C 1.214 177.485 176.300 -0.048 0.000 1.117 127 R CA 1.538 57.661 56.100 0.038 0.000 0.981 127 R CB 0.123 30.485 30.300 0.102 0.000 0.870 127 R HN 0.324 nan 8.270 nan 0.000 0.451 128 G N -1.408 107.382 108.800 -0.016 0.000 2.480 128 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.193 128 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.193 128 G C -0.520 174.349 174.900 -0.052 0.000 1.004 128 G CA -0.079 44.979 45.100 -0.070 0.000 0.696 128 G HN 0.480 nan 8.290 nan 0.000 0.478 129 H N 1.844 120.955 119.070 0.068 0.000 2.972 129 H HA 0.408 4.964 4.556 -0.000 0.000 0.343 129 H C -0.016 175.460 175.328 0.247 0.000 1.054 129 H CA 0.709 56.803 56.048 0.077 0.000 1.412 129 H CB 0.644 30.362 29.762 -0.074 0.000 1.385 129 H HN 0.074 nan 8.280 nan 0.000 0.600 130 E N 4.234 124.628 120.200 0.324 0.000 2.109 130 E HA 0.250 4.600 4.350 -0.000 0.000 0.278 130 E C -0.704 176.137 176.600 0.402 0.000 0.954 130 E CA -0.341 56.234 56.400 0.291 0.000 0.779 130 E CB 0.656 30.433 29.700 0.128 0.000 1.093 130 E HN 0.544 nan 8.360 nan 0.000 0.401 131 F N -1.126 118.838 119.950 0.024 0.000 2.741 131 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 131 F C -1.038 174.764 175.800 0.003 0.000 1.153 131 F CA -1.276 56.728 58.000 0.006 0.000 0.931 131 F CB 1.482 40.475 39.000 -0.013 0.000 1.335 131 F HN -0.050 nan 8.300 nan 0.000 0.460 132 D N 1.105 121.466 120.400 -0.065 0.000 2.502 132 D HA 0.427 5.067 4.640 -0.000 0.000 0.301 132 D C -0.813 175.436 176.300 -0.084 0.000 1.202 132 D CA -0.201 53.701 54.000 -0.164 0.000 0.878 132 D CB 0.835 41.596 40.800 -0.065 0.000 1.062 132 D HN 0.427 nan 8.370 nan 0.000 0.499 133 R N 0.119 120.546 120.500 -0.120 0.000 2.817 133 R HA 0.421 4.761 4.340 -0.000 0.000 0.268 133 R C -0.242 176.073 176.300 0.024 0.000 1.027 133 R CA -0.694 55.431 56.100 0.042 0.000 0.928 133 R CB 1.777 32.202 30.300 0.208 0.000 1.228 133 R HN -0.011 nan 8.270 nan 0.000 0.469 134 D N 0.334 120.770 120.400 0.060 0.000 2.597 134 D HA 0.039 4.679 4.640 -0.000 0.000 0.261 134 D C -0.428 175.923 176.300 0.085 0.000 1.023 134 D CA 0.676 54.708 54.000 0.054 0.000 0.927 134 D CB 0.587 41.404 40.800 0.028 0.000 1.168 134 D HN 0.402 nan 8.370 nan 0.000 0.491 135 E N 0.850 121.098 120.200 0.080 0.000 2.331 135 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 135 E C -0.655 175.979 176.600 0.057 0.000 1.036 135 E CA -0.222 56.215 56.400 0.062 0.000 0.864 135 E CB 2.579 32.322 29.700 0.073 0.000 1.035 135 E HN -0.233 nan 8.360 nan 0.000 0.408 136 V N 3.631 123.553 119.914 0.015 0.000 3.036 136 V HA 0.249 4.369 4.120 -0.000 0.000 0.288 136 V C -2.461 173.597 176.094 -0.060 0.000 1.407 136 V CA -1.606 60.678 62.300 -0.027 0.000 0.983 136 V CB 2.404 34.217 31.823 -0.017 0.000 1.128 136 V HN 0.616 nan 8.190 nan 0.000 0.439 137 P HA 0.185 nan 4.420 nan 0.000 0.271 137 P C -0.602 176.660 177.300 -0.063 0.000 1.244 137 P CA 0.048 63.124 63.100 -0.041 0.000 0.793 137 P CB 0.753 32.518 31.700 0.108 0.000 0.984 138 V N 1.452 121.321 119.914 -0.075 0.000 2.368 138 V HA 0.092 4.212 4.120 -0.000 0.000 0.266 138 V C 0.706 176.773 176.094 -0.044 0.000 1.045 138 V CA -0.420 61.814 62.300 -0.111 0.000 0.899 138 V CB 0.862 32.556 31.823 -0.216 0.000 1.006 138 V HN 0.225 nan 8.190 nan 0.000 0.470 139 V N 6.297 126.223 119.914 0.019 0.000 2.509 139 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 139 V C 0.110 176.257 176.094 0.088 0.000 1.047 139 V CA -0.153 62.176 62.300 0.048 0.000 0.952 139 V CB 1.816 33.648 31.823 0.015 0.000 0.988 139 V HN 0.622 nan 8.190 nan 0.000 0.469 140 V N 3.048 122.983 119.914 0.034 0.000 3.007 140 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 140 V C 0.060 176.194 176.094 0.067 0.000 1.120 140 V CA -0.717 61.606 62.300 0.039 0.000 0.980 140 V CB 2.736 34.489 31.823 -0.116 0.000 1.033 140 V HN 0.982 nan 8.190 nan 0.000 0.429 141 S N 0.692 116.452 115.700 0.100 0.000 2.579 141 S HA 0.083 4.553 4.470 -0.000 0.000 0.275 141 S C 0.567 175.253 174.600 0.143 0.000 1.345 141 S CA -0.248 58.014 58.200 0.102 0.000 1.031 141 S CB 0.544 63.800 63.200 0.094 0.000 0.892 141 S HN 0.717 nan 8.310 nan 0.000 0.529 142 D N 0.815 121.287 120.400 0.121 0.000 2.354 142 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 142 D C 0.635 177.023 176.300 0.147 0.000 0.970 142 D CA 0.859 54.940 54.000 0.136 0.000 0.905 142 D CB -0.360 40.496 40.800 0.095 0.000 0.903 142 D HN 0.600 nan 8.370 nan 0.000 0.508 143 D N -0.618 119.865 120.400 0.137 0.000 2.378 143 D HA -0.090 4.550 4.640 -0.000 0.000 0.227 143 D C 1.449 177.837 176.300 0.147 0.000 1.012 143 D CA 0.002 54.069 54.000 0.113 0.000 0.905 143 D CB -0.280 40.573 40.800 0.089 0.000 0.895 143 D HN 0.251 nan 8.370 nan 0.000 0.532 144 F N 1.667 121.647 119.950 0.049 0.000 2.259 144 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 144 F C 1.817 177.639 175.800 0.036 0.000 1.088 144 F CA 0.959 58.991 58.000 0.053 0.000 1.358 144 F CB 0.176 39.226 39.000 0.083 0.000 1.040 144 F HN -0.145 nan 8.300 nan 0.000 0.505 145 E N -0.155 120.096 120.200 0.085 0.000 2.472 145 E HA -0.162 4.187 4.350 -0.000 0.000 0.200 145 E C 0.746 177.293 176.600 -0.088 0.000 1.046 145 E CA 0.767 57.155 56.400 -0.020 0.000 0.871 145 E CB -0.169 29.574 29.700 0.072 0.000 0.806 145 E HN 0.544 nan 8.360 nan 0.000 0.533 146 D N -0.082 120.266 120.400 -0.086 0.000 2.379 146 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 146 D C 0.653 176.884 176.300 -0.116 0.000 1.065 146 D CA 0.030 53.984 54.000 -0.076 0.000 0.848 146 D CB 0.585 41.368 40.800 -0.028 0.000 0.949 146 D HN 0.105 nan 8.370 nan 0.000 0.509 147 L N 0.718 121.823 121.223 -0.197 0.000 2.483 147 L HA 0.022 4.362 4.340 -0.000 0.000 0.275 147 L C 1.477 178.233 176.870 -0.190 0.000 1.220 147 L CA -0.176 54.543 54.840 -0.202 0.000 0.833 147 L CB 1.266 43.139 42.059 -0.311 0.000 1.102 147 L HN -0.201 nan 8.230 nan 0.000 0.490 148 V N -0.427 119.405 119.914 -0.137 0.000 3.058 148 V HA 0.091 4.211 4.120 -0.000 0.000 0.233 148 V C 0.508 176.537 176.094 -0.109 0.000 1.255 148 V CA 0.260 62.491 62.300 -0.116 0.000 1.267 148 V CB 0.282 32.057 31.823 -0.079 0.000 1.049 148 V HN 0.589 nan 8.190 nan 0.000 0.486 149 K N 1.327 121.673 120.400 -0.090 0.000 2.298 149 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 149 K C 1.085 177.633 176.600 -0.087 0.000 1.032 149 K CA 0.130 56.372 56.287 -0.075 0.000 0.958 149 K CB 1.104 33.572 32.500 -0.052 0.000 0.978 149 K HN 0.175 nan 8.250 nan 0.000 0.472 150 T N 2.152 116.659 114.554 -0.079 0.000 2.821 150 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 150 T C 1.601 176.273 174.700 -0.047 0.000 1.046 150 T CA 1.175 63.227 62.100 -0.079 0.000 1.139 150 T CB 0.124 68.953 68.868 -0.065 0.000 0.871 150 T HN 0.426 nan 8.240 nan 0.000 0.454 151 Q N 0.905 120.684 119.800 -0.035 0.000 2.181 151 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 151 Q C 2.151 178.139 176.000 -0.021 0.000 0.980 151 Q CA 1.176 56.965 55.803 -0.023 0.000 0.862 151 Q CB -0.218 28.507 28.738 -0.023 0.000 0.905 151 Q HN 0.658 nan 8.270 nan 0.000 0.429 152 E N -0.072 120.112 120.200 -0.027 0.000 2.150 152 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 152 E C 1.999 178.609 176.600 0.016 0.000 0.985 152 E CA 0.742 57.134 56.400 -0.013 0.000 0.814 152 E CB 0.239 29.922 29.700 -0.027 0.000 0.752 152 E HN 0.094 nan 8.360 nan 0.000 0.466 153 V N 0.515 120.435 119.914 0.009 0.000 2.667 153 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 153 V C 2.149 178.314 176.094 0.118 0.000 1.065 153 V CA 0.850 63.204 62.300 0.091 0.000 1.083 153 V CB -0.070 31.766 31.823 0.022 0.000 0.692 153 V HN 0.124 nan 8.190 nan 0.000 0.468 154 V N -0.224 119.722 119.914 0.054 0.000 2.270 154 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 154 V C 2.570 178.638 176.094 -0.044 0.000 1.043 154 V CA 2.344 64.655 62.300 0.017 0.000 1.014 154 V CB -0.720 31.078 31.823 -0.042 0.000 0.645 154 V HN 0.547 nan 8.190 nan 0.000 0.447 155 S N 0.105 115.785 115.700 -0.033 0.000 2.387 155 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 155 S C 1.859 176.465 174.600 0.012 0.000 1.035 155 S CA 1.881 60.063 58.200 -0.030 0.000 1.014 155 S CB -0.432 62.761 63.200 -0.012 0.000 0.836 155 S HN 0.442 nan 8.310 nan 0.000 0.466 156 L N 1.679 122.938 121.223 0.060 0.000 2.056 156 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 156 L C 1.854 178.772 176.870 0.079 0.000 1.078 156 L CA 1.600 56.496 54.840 0.092 0.000 0.749 156 L CB -0.634 41.525 42.059 0.167 0.000 0.901 156 L HN 0.280 nan 8.230 nan 0.000 0.433 157 L N -0.737 120.553 121.223 0.112 0.000 2.141 157 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 157 L C 2.430 179.357 176.870 0.094 0.000 1.094 157 L CA 1.162 56.077 54.840 0.126 0.000 0.763 157 L CB -0.600 41.603 42.059 0.240 0.000 0.908 157 L HN 0.382 nan 8.230 nan 0.000 0.437 158 E N 0.419 120.638 120.200 0.032 0.000 2.107 158 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 158 E C 2.290 178.901 176.600 0.018 0.000 0.982 158 E CA 0.979 57.383 56.400 0.007 0.000 0.809 158 E CB -0.092 29.549 29.700 -0.098 0.000 0.756 158 E HN 0.467 nan 8.360 nan 0.000 0.459 159 A N 1.074 123.902 122.820 0.014 0.000 2.067 159 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 159 A C 1.918 179.502 177.584 0.001 0.000 1.158 159 A CA 0.760 52.808 52.037 0.018 0.000 0.661 159 A CB -0.228 18.791 19.000 0.033 0.000 0.801 159 A HN 0.131 nan 8.150 nan 0.000 0.452 160 L N -0.478 120.732 121.223 -0.022 0.000 2.700 160 L HA 0.102 4.442 4.340 -0.000 0.000 0.234 160 L C -0.398 176.447 176.870 -0.041 0.000 1.156 160 L CA -0.102 54.680 54.840 -0.096 0.000 0.946 160 L CB -0.267 41.692 42.059 -0.167 0.000 1.216 160 L HN 0.317 nan 8.230 nan 0.000 0.493 161 D N 0.102 120.512 120.400 0.016 0.000 2.751 161 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 161 D C 0.799 177.155 176.300 0.093 0.000 1.149 161 D CA 0.655 54.685 54.000 0.051 0.000 0.682 161 D CB -0.988 39.830 40.800 0.030 0.000 1.068 161 D HN 0.206 nan 8.370 nan 0.000 0.429 162 V N -0.537 119.438 119.914 0.102 0.000 3.398 162 V HA -0.020 4.100 4.120 -0.000 0.000 0.298 162 V C 1.551 177.726 176.094 0.134 0.000 1.496 162 V CA 0.315 62.683 62.300 0.113 0.000 1.044 162 V CB 0.484 32.316 31.823 0.015 0.000 0.880 162 V HN 0.308 nan 8.190 nan 0.000 0.443 163 H N 1.048 120.156 119.070 0.063 0.000 2.495 163 H HA 0.082 4.638 4.556 -0.000 0.000 0.287 163 H C 2.033 177.405 175.328 0.074 0.000 1.033 163 H CA 1.649 57.740 56.048 0.071 0.000 1.307 163 H CB 0.258 30.057 29.762 0.061 0.000 1.401 163 H HN 0.425 nan 8.280 nan 0.000 0.555 164 A N 0.179 123.028 122.820 0.048 0.000 2.024 164 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 164 A C 2.073 179.642 177.584 -0.025 0.000 1.164 164 A CA 1.897 53.935 52.037 0.000 0.000 0.643 164 A CB -0.541 18.500 19.000 0.067 0.000 0.806 164 A HN 0.606 nan 8.150 nan 0.000 0.451 165 D N -0.485 119.922 120.400 0.012 0.000 2.269 165 D HA -0.034 4.605 4.640 -0.000 0.000 0.208 165 D C 1.604 177.894 176.300 -0.017 0.000 0.963 165 D CA 0.839 54.865 54.000 0.043 0.000 0.864 165 D CB -0.160 40.693 40.800 0.090 0.000 0.936 165 D HN 0.527 nan 8.370 nan 0.000 0.505 166 I N 0.183 120.682 120.570 -0.119 0.000 2.500 166 I HA -0.122 4.048 4.170 -0.000 0.000 0.252 166 I C 1.372 177.396 176.117 -0.155 0.000 1.142 166 I CA 0.604 61.820 61.300 -0.140 0.000 1.451 166 I CB -0.069 37.799 38.000 -0.219 0.000 1.093 166 I HN -0.080 nan 8.210 nan 0.000 0.430 167 D N 0.734 121.006 120.400 -0.213 0.000 2.264 167 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 167 D C 2.130 178.400 176.300 -0.049 0.000 0.966 167 D CA 0.760 54.693 54.000 -0.112 0.000 0.864 167 D CB -0.179 40.571 40.800 -0.084 0.000 0.933 167 D HN 0.292 nan 8.370 nan 0.000 0.499 168 R N 0.760 121.236 120.500 -0.040 0.000 2.062 168 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 168 R C 1.641 177.931 176.300 -0.015 0.000 1.128 168 R CA 1.169 57.259 56.100 -0.017 0.000 0.960 168 R CB -0.005 30.292 30.300 -0.004 0.000 0.855 168 R HN 0.022 nan 8.270 nan 0.000 0.432 169 A N 0.147 122.958 122.820 -0.015 0.000 2.302 169 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 169 A C 0.298 177.878 177.584 -0.007 0.000 1.243 169 A CA 0.308 52.341 52.037 -0.006 0.000 0.856 169 A CB -0.062 18.943 19.000 0.009 0.000 0.893 169 A HN 0.342 nan 8.150 nan 0.000 0.491 170 D N 0.572 120.964 120.400 -0.014 0.000 2.889 170 D HA 0.207 4.847 4.640 -0.000 0.000 0.243 170 D C -0.433 175.865 176.300 -0.004 0.000 1.270 170 D CA 0.179 54.172 54.000 -0.011 0.000 0.838 170 D CB -0.124 40.668 40.800 -0.013 0.000 1.040 170 D HN 0.458 nan 8.370 nan 0.000 0.480 171 E N 0.222 120.423 120.200 0.001 0.000 2.502 171 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 171 E C -0.627 175.987 176.600 0.024 0.000 0.974 171 E CA -0.578 55.828 56.400 0.011 0.000 0.795 171 E CB 1.136 30.843 29.700 0.011 0.000 1.385 171 E HN 0.188 nan 8.360 nan 0.000 0.400 172 T N 0.177 114.750 114.554 0.031 0.000 2.919 172 T HA 0.180 4.530 4.350 -0.000 0.000 0.302 172 T C 0.144 174.917 174.700 0.122 0.000 1.031 172 T CA -0.558 61.586 62.100 0.074 0.000 1.127 172 T CB 1.510 70.411 68.868 0.056 0.000 0.952 172 T HN 0.222 nan 8.240 nan 0.000 0.540 173 K N 2.724 123.202 120.400 0.130 0.000 2.182 173 K HA 0.430 4.750 4.320 -0.000 0.000 0.262 173 K C -0.794 175.860 176.600 0.090 0.000 0.957 173 K CA -0.884 55.458 56.287 0.091 0.000 0.842 173 K CB 0.905 33.433 32.500 0.047 0.000 1.099 173 K HN 0.701 nan 8.250 nan 0.000 0.438 174 I N 5.513 126.093 120.570 0.016 0.000 2.282 174 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 174 I C 0.079 176.139 176.117 -0.095 0.000 1.090 174 I CA -0.523 60.703 61.300 -0.123 0.000 1.231 174 I CB 0.801 38.714 38.000 -0.144 0.000 1.434 174 I HN 0.500 nan 8.210 nan 0.000 0.487 175 K N 4.221 124.564 120.400 -0.096 0.000 2.494 175 K HA 0.245 4.565 4.320 -0.000 0.000 0.273 175 K C 0.307 176.867 176.600 -0.067 0.000 0.970 175 K CA -0.205 56.044 56.287 -0.064 0.000 0.963 175 K CB 0.476 32.943 32.500 -0.056 0.000 0.913 175 K HN 0.649 nan 8.250 nan 0.000 0.502 176 A N 1.508 124.301 122.820 -0.045 0.000 2.327 176 A HA 0.664 4.984 4.320 -0.000 0.000 0.283 176 A C 0.404 177.964 177.584 -0.039 0.000 1.127 176 A CA 0.356 52.369 52.037 -0.040 0.000 0.810 176 A CB 0.449 19.433 19.000 -0.027 0.000 1.066 176 A HN 0.818 nan 8.150 nan 0.000 0.492 177 G N 0.398 109.175 108.800 -0.038 0.000 2.555 177 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 177 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 177 G C 0.095 174.970 174.900 -0.041 0.000 1.275 177 G CA -0.038 45.041 45.100 -0.035 0.000 0.871 177 G HN 0.756 nan 8.290 nan 0.000 0.603 178 Q N -0.092 119.687 119.800 -0.035 0.000 2.515 178 Q HA 0.036 4.376 4.340 -0.000 0.000 0.212 178 Q C 2.521 178.497 176.000 -0.040 0.000 0.970 178 Q CA 1.009 56.790 55.803 -0.036 0.000 0.941 178 Q CB -0.126 28.595 28.738 -0.029 0.000 0.998 178 Q HN 0.951 nan 8.270 nan 0.000 0.518 179 G N 0.331 109.105 108.800 -0.043 0.000 2.479 179 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 179 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 179 G C 1.377 176.249 174.900 -0.047 0.000 1.115 179 G CA 0.956 46.030 45.100 -0.043 0.000 0.757 179 G HN 0.347 nan 8.290 nan 0.000 0.560 180 S N 1.085 116.749 115.700 -0.060 0.000 2.353 180 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 180 S C 2.696 177.264 174.600 -0.052 0.000 1.035 180 S CA 1.769 59.923 58.200 -0.077 0.000 1.025 180 S CB -0.547 62.596 63.200 -0.094 0.000 0.902 180 S HN 0.605 nan 8.310 nan 0.000 0.440 181 A N 0.981 123.776 122.820 -0.042 0.000 2.186 181 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 181 A C 1.932 179.502 177.584 -0.024 0.000 1.159 181 A CA 1.016 53.035 52.037 -0.030 0.000 0.680 181 A CB -0.389 18.595 19.000 -0.026 0.000 0.787 181 A HN 0.674 nan 8.150 nan 0.000 0.467 182 R N -1.767 118.717 120.500 -0.027 0.000 2.546 182 R HA 0.315 4.655 4.340 -0.000 0.000 0.320 182 R C 1.052 177.344 176.300 -0.014 0.000 1.021 182 R CA 0.441 56.527 56.100 -0.023 0.000 1.088 182 R CB 0.212 30.492 30.300 -0.034 0.000 1.278 182 R HN 0.580 nan 8.270 nan 0.000 0.557 183 G N 1.948 110.743 108.800 -0.007 0.000 2.175 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 183 G C 0.474 175.386 174.900 0.020 0.000 0.982 183 G CA -0.336 44.771 45.100 0.011 0.000 0.641 183 G HN 0.321 nan 8.290 nan 0.000 0.527 184 R N 0.306 120.806 120.500 -0.001 0.000 3.311 184 R HA 0.332 4.672 4.340 -0.000 0.000 0.332 184 R C 1.619 177.903 176.300 -0.026 0.000 1.317 184 R CA 0.161 56.263 56.100 0.002 0.000 1.192 184 R CB 0.352 30.646 30.300 -0.011 0.000 1.454 184 R HN 0.375 nan 8.270 nan 0.000 0.605 185 K N 0.365 120.735 120.400 -0.050 0.000 2.057 185 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 185 K C -0.183 176.231 176.600 -0.309 0.000 1.050 185 K CA 1.302 57.452 56.287 -0.228 0.000 0.935 185 K CB 0.236 32.511 32.500 -0.374 0.000 0.715 185 K HN 0.098 nan 8.250 nan 0.000 0.439 186 Y N -0.360 119.936 120.300 -0.007 0.000 2.631 186 Y HA 0.417 4.967 4.550 -0.000 0.000 0.328 186 Y C -0.206 175.690 175.900 -0.006 0.000 1.118 186 Y CA -1.100 56.996 58.100 -0.006 0.000 1.206 186 Y CB 1.463 39.920 38.460 -0.005 0.000 1.337 186 Y HN -0.001 nan 8.280 nan 0.000 0.515 187 R N 0.106 120.718 120.500 0.187 0.000 2.728 187 R HA 0.761 5.101 4.340 -0.000 0.000 0.274 187 R C -1.877 174.468 176.300 0.075 0.000 1.032 187 R CA -1.216 54.941 56.100 0.094 0.000 0.866 187 R CB 1.926 32.258 30.300 0.053 0.000 1.263 187 R HN 0.829 nan 8.270 nan 0.000 0.475 188 R N 0.201 120.727 120.500 0.042 0.000 2.734 188 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 188 R C -2.922 173.386 176.300 0.012 0.000 1.021 188 R CA -2.019 54.096 56.100 0.027 0.000 0.893 188 R CB 1.363 31.675 30.300 0.019 0.000 1.244 188 R HN 0.476 nan 8.270 nan 0.000 0.464 189 P HA 0.123 nan 4.420 nan 0.000 0.269 189 P C -0.939 176.359 177.300 -0.004 0.000 1.215 189 P CA -0.203 62.888 63.100 -0.015 0.000 0.780 189 P CB 0.712 32.395 31.700 -0.029 0.000 0.898 190 A N 1.788 124.602 122.820 -0.010 0.000 2.328 190 A HA 0.493 4.813 4.320 -0.000 0.000 0.284 190 A C 0.926 178.548 177.584 0.063 0.000 1.160 190 A CA 0.162 52.216 52.037 0.028 0.000 0.818 190 A CB -0.057 18.963 19.000 0.033 0.000 1.087 190 A HN 0.598 nan 8.150 nan 0.000 0.504 191 S N 3.249 119.012 115.700 0.104 0.000 4.089 191 S HA 0.552 5.022 4.470 -0.000 0.000 0.191 191 S C 0.326 174.999 174.600 0.122 0.000 0.964 191 S CA -0.376 57.919 58.200 0.159 0.000 1.612 191 S CB -0.532 62.729 63.200 0.102 0.000 0.736 191 S HN 0.560 nan 8.310 nan 0.000 0.773 192 I N 2.309 122.904 120.570 0.040 0.000 2.474 192 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 192 I C -0.768 175.285 176.117 -0.107 0.000 1.048 192 I CA -0.578 60.629 61.300 -0.156 0.000 1.383 192 I CB 1.208 39.021 38.000 -0.312 0.000 1.412 192 I HN 0.391 nan 8.210 nan 0.000 0.531 193 L N 7.480 128.541 121.223 -0.270 0.000 2.272 193 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 193 L C -1.245 175.420 176.870 -0.341 0.000 1.032 193 L CA 0.184 54.929 54.840 -0.159 0.000 0.810 193 L CB 0.614 42.569 42.059 -0.173 0.000 1.205 193 L HN 0.218 nan 8.230 nan 0.000 0.422 194 F N 5.336 125.213 119.950 -0.120 0.000 2.361 194 F HA 0.472 4.999 4.527 -0.000 0.000 0.364 194 F C -0.020 175.699 175.800 -0.134 0.000 1.120 194 F CA -0.663 57.269 58.000 -0.114 0.000 1.102 194 F CB 1.425 40.462 39.000 0.062 0.000 1.183 194 F HN 0.119 nan 8.300 nan 0.000 0.476 195 V N 3.452 123.258 119.914 -0.180 0.000 2.370 195 V HA 0.500 4.620 4.120 -0.000 0.000 0.279 195 V C 0.264 176.355 176.094 -0.005 0.000 1.029 195 V CA -0.531 61.661 62.300 -0.179 0.000 0.870 195 V CB 1.105 32.612 31.823 -0.526 0.000 0.984 195 V HN 0.895 nan 8.190 nan 0.000 0.451 196 T N 1.128 115.735 114.554 0.089 0.000 2.735 196 T HA 0.494 4.844 4.350 -0.000 0.000 0.262 196 T C 0.769 175.539 174.700 0.117 0.000 0.955 196 T CA 0.163 62.351 62.100 0.147 0.000 1.022 196 T CB 1.859 70.838 68.868 0.184 0.000 1.455 196 T HN 0.420 nan 8.240 nan 0.000 0.583 197 S N -1.257 114.510 115.700 0.112 0.000 2.931 197 S HA 0.134 4.604 4.470 -0.000 0.000 0.251 197 S C 1.099 175.739 174.600 0.067 0.000 1.078 197 S CA 0.176 58.430 58.200 0.090 0.000 0.835 197 S CB -0.307 62.948 63.200 0.092 0.000 0.798 197 S HN 0.653 nan 8.310 nan 0.000 0.495 198 D N 1.365 121.803 120.400 0.063 0.000 2.106 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.203 198 D C 0.300 176.621 176.300 0.036 0.000 0.977 198 D CA 1.032 55.059 54.000 0.044 0.000 0.844 198 D CB 0.120 40.942 40.800 0.038 0.000 1.002 198 D HN 0.522 nan 8.370 nan 0.000 0.461 199 E N -0.472 119.750 120.200 0.036 0.000 2.390 199 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 199 E C -2.718 173.900 176.600 0.030 0.000 0.939 199 E CA -1.919 54.496 56.400 0.024 0.000 0.769 199 E CB 2.845 32.549 29.700 0.007 0.000 1.251 199 E HN -0.193 nan 8.360 nan 0.000 0.450 200 P HA -0.039 nan 4.420 nan 0.000 0.267 200 P C -0.447 176.852 177.300 -0.001 0.000 1.209 200 P CA 0.094 63.211 63.100 0.028 0.000 0.763 200 P CB 0.549 32.258 31.700 0.016 0.000 0.816 201 S N 2.747 118.452 115.700 0.008 0.000 2.752 201 S HA -0.031 4.439 4.470 -0.000 0.000 0.329 201 S C 1.223 175.745 174.600 -0.130 0.000 1.204 201 S CA 0.162 58.309 58.200 -0.089 0.000 1.252 201 S CB -0.806 62.333 63.200 -0.102 0.000 1.053 201 S HN 0.431 nan 8.310 nan 0.000 0.533 202 T N 4.902 119.382 114.554 -0.123 0.000 2.833 202 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 202 T C 2.119 176.732 174.700 -0.145 0.000 1.054 202 T CA 1.224 63.258 62.100 -0.110 0.000 1.135 202 T CB -0.438 68.376 68.868 -0.090 0.000 0.869 202 T HN 0.749 nan 8.240 nan 0.000 0.466 203 A N 1.468 124.167 122.820 -0.202 0.000 1.902 203 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 203 A C 2.599 180.032 177.584 -0.252 0.000 1.181 203 A CA 1.657 53.558 52.037 -0.225 0.000 0.623 203 A CB -0.944 17.881 19.000 -0.291 0.000 0.818 203 A HN 0.550 nan 8.150 nan 0.000 0.443 204 A N 0.302 122.910 122.820 -0.353 0.000 2.030 204 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 204 A C 2.089 179.465 177.584 -0.346 0.000 1.164 204 A CA 0.960 52.694 52.037 -0.505 0.000 0.697 204 A CB -0.441 17.874 19.000 -1.143 0.000 0.827 204 A HN 0.667 nan 8.150 nan 0.000 0.457 205 R N 0.125 120.492 120.500 -0.221 0.000 2.154 205 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 205 R C 1.383 177.640 176.300 -0.073 0.000 1.155 205 R CA 2.116 58.150 56.100 -0.110 0.000 0.979 205 R CB -0.707 29.550 30.300 -0.072 0.000 0.869 205 R HN 0.405 nan 8.270 nan 0.000 0.452 206 N N 0.056 118.708 118.700 -0.080 0.000 2.467 206 N HA 0.110 4.850 4.740 -0.000 0.000 0.184 206 N C -0.186 175.305 175.510 -0.032 0.000 1.106 206 N CA -0.028 52.992 53.050 -0.049 0.000 0.892 206 N CB 0.132 38.590 38.487 -0.048 0.000 0.969 206 N HN 0.154 nan 8.380 nan 0.000 0.454 207 L N 1.002 122.204 121.223 -0.036 0.000 2.485 207 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 207 L C 0.604 177.490 176.870 0.026 0.000 1.207 207 L CA -0.687 54.158 54.840 0.008 0.000 0.855 207 L CB 0.296 42.374 42.059 0.031 0.000 1.114 207 L HN 0.088 nan 8.230 nan 0.000 0.485 208 A N 3.067 125.902 122.820 0.025 0.000 2.540 208 A HA 0.347 4.667 4.320 -0.000 0.000 0.264 208 A C 1.331 178.934 177.584 0.033 0.000 1.080 208 A CA 0.650 52.697 52.037 0.016 0.000 0.776 208 A CB -0.797 18.205 19.000 0.003 0.000 1.011 208 A HN 1.155 nan 8.150 nan 0.000 0.514 209 G N 1.437 110.257 108.800 0.032 0.000 2.234 209 G HA2 0.076 4.036 3.960 -0.000 0.000 0.260 209 G HA3 0.076 4.036 3.960 -0.000 0.000 0.260 209 G C 0.744 175.691 174.900 0.077 0.000 0.987 209 G CA 0.566 45.694 45.100 0.046 0.000 0.625 209 G HN 2.242 nan 8.290 nan 0.000 0.532 210 A N 0.010 122.893 122.820 0.105 0.000 2.466 210 A HA 0.511 4.831 4.320 -0.000 0.000 0.238 210 A C 0.117 177.778 177.584 0.129 0.000 1.074 210 A CA 0.867 53.011 52.037 0.179 0.000 0.774 210 A CB 0.299 19.430 19.000 0.217 0.000 1.015 210 A HN 0.366 nan 8.150 nan 0.000 0.498 211 D N 0.122 120.625 120.400 0.171 0.000 2.896 211 D HA 0.440 5.080 4.640 -0.000 0.000 0.241 211 D C -0.967 175.424 176.300 0.152 0.000 1.188 211 D CA -0.108 53.958 54.000 0.109 0.000 0.879 211 D CB 2.138 42.977 40.800 0.065 0.000 1.553 211 D HN 0.506 nan 8.370 nan 0.000 0.515 212 V N -0.776 119.197 119.914 0.098 0.000 2.547 212 V HA 1.007 5.127 4.120 -0.000 0.000 0.299 212 V C -0.372 175.757 176.094 0.058 0.000 1.040 212 V CA -0.393 61.971 62.300 0.107 0.000 0.913 212 V CB 1.315 33.175 31.823 0.061 0.000 0.992 212 V HN 0.696 nan 8.190 nan 0.000 0.449 213 A N 2.704 125.554 122.820 0.051 0.000 2.588 213 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 213 A C -0.375 177.225 177.584 0.026 0.000 1.136 213 A CA -0.610 51.439 52.037 0.021 0.000 0.681 213 A CB 1.770 20.765 19.000 -0.008 0.000 1.282 213 A HN 0.929 nan 8.150 nan 0.000 0.421 214 T N 0.329 114.898 114.554 0.025 0.000 2.887 214 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 214 T C 1.359 176.087 174.700 0.046 0.000 1.021 214 T CA 0.352 62.476 62.100 0.041 0.000 1.000 214 T CB 1.606 70.499 68.868 0.041 0.000 1.034 214 T HN 1.402 nan 8.240 nan 0.000 0.467 215 A N 2.007 124.871 122.820 0.073 0.000 1.948 215 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 215 A C 2.365 179.993 177.584 0.075 0.000 1.177 215 A CA 2.469 54.568 52.037 0.102 0.000 0.636 215 A CB -0.915 18.167 19.000 0.136 0.000 0.815 215 A HN 0.873 nan 8.150 nan 0.000 0.449 216 S N 0.117 115.851 115.700 0.056 0.000 2.428 216 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 216 S C 1.214 175.833 174.600 0.032 0.000 1.014 216 S CA 1.133 59.358 58.200 0.042 0.000 0.957 216 S CB -0.268 62.953 63.200 0.035 0.000 0.784 216 S HN 0.850 nan 8.310 nan 0.000 0.499 217 E N 0.344 120.562 120.200 0.030 0.000 2.810 217 E HA 0.403 4.753 4.350 -0.000 0.000 0.214 217 E C -0.175 176.435 176.600 0.017 0.000 0.980 217 E CA -0.478 55.934 56.400 0.021 0.000 1.159 217 E CB 0.398 30.109 29.700 0.018 0.000 1.047 217 E HN 0.230 nan 8.360 nan 0.000 0.484 218 V N 2.629 122.556 119.914 0.020 0.000 2.655 218 V HA 0.126 4.246 4.120 -0.000 0.000 0.300 218 V C -0.506 175.593 176.094 0.007 0.000 1.044 218 V CA 0.098 62.404 62.300 0.009 0.000 1.095 218 V CB 0.356 32.181 31.823 0.003 0.000 0.952 218 V HN 0.594 nan 8.190 nan 0.000 0.485 219 N N 2.973 121.674 118.700 0.001 0.000 2.890 219 N HA 0.429 5.169 4.740 -0.000 0.000 0.317 219 N C 0.557 176.065 175.510 -0.003 0.000 1.355 219 N CA -0.096 52.954 53.050 0.000 0.000 0.803 219 N CB 0.775 39.264 38.487 0.002 0.000 1.465 219 N HN 0.400 nan 8.380 nan 0.000 0.591 220 T N -0.739 113.813 114.554 -0.003 0.000 2.803 220 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 220 T C 1.128 175.828 174.700 0.000 0.000 1.052 220 T CA 1.451 63.548 62.100 -0.003 0.000 1.136 220 T CB -0.315 68.551 68.868 -0.003 0.000 0.864 220 T HN 0.531 nan 8.240 nan 0.000 0.467 221 E N 1.005 121.206 120.200 0.002 0.000 2.072 221 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 221 E C 1.937 178.540 176.600 0.006 0.000 0.985 221 E CA 1.396 57.800 56.400 0.005 0.000 0.801 221 E CB -0.062 29.642 29.700 0.006 0.000 0.750 221 E HN 0.710 nan 8.360 nan 0.000 0.452 222 D N 0.046 120.446 120.400 0.001 0.000 2.234 222 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 222 D C 1.680 177.971 176.300 -0.014 0.000 0.962 222 D CA 0.297 54.295 54.000 -0.004 0.000 0.855 222 D CB -0.127 40.667 40.800 -0.010 0.000 0.951 222 D HN 0.061 nan 8.370 nan 0.000 0.500 223 L N 0.265 121.482 121.223 -0.011 0.000 2.131 223 L HA 0.301 4.640 4.340 -0.000 0.000 0.206 223 L C 0.990 177.864 176.870 0.006 0.000 1.087 223 L CA 0.745 55.580 54.840 -0.008 0.000 0.767 223 L CB -0.591 41.468 42.059 -0.001 0.000 0.917 223 L HN 0.169 nan 8.230 nan 0.000 0.441 224 A N 0.177 123.004 122.820 0.011 0.000 3.216 224 A HA 0.496 4.816 4.320 -0.000 0.000 0.321 224 A C -2.479 175.117 177.584 0.021 0.000 1.042 224 A CA -1.020 51.030 52.037 0.022 0.000 0.838 224 A CB -0.234 18.776 19.000 0.016 0.000 1.136 224 A HN -0.043 nan 8.150 nan 0.000 0.483 225 P HA 0.123 nan 4.420 nan 0.000 0.261 225 P C 1.071 178.379 177.300 0.014 0.000 1.183 225 P CA 2.119 65.231 63.100 0.021 0.000 0.761 225 P CB 0.625 32.342 31.700 0.029 0.000 0.785 226 G N 3.105 111.910 108.800 0.010 0.000 2.148 226 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 226 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 226 G C 0.863 175.767 174.900 0.006 0.000 0.981 226 G CA 0.360 45.464 45.100 0.006 0.000 0.670 226 G HN 1.019 nan 8.290 nan 0.000 0.528 227 G N -1.544 107.261 108.800 0.008 0.000 2.179 227 G HA2 0.170 4.130 3.960 -0.000 0.000 0.260 227 G HA3 0.170 4.130 3.960 -0.000 0.000 0.260 227 G C 0.730 175.637 174.900 0.010 0.000 0.977 227 G CA 1.245 46.349 45.100 0.008 0.000 0.641 227 G HN 2.332 nan 8.290 nan 0.000 0.533 228 A N 1.170 123.998 122.820 0.013 0.000 2.302 228 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 228 A C -1.601 176.000 177.584 0.029 0.000 1.235 228 A CA -1.074 50.974 52.037 0.017 0.000 0.876 228 A CB 0.674 19.681 19.000 0.012 0.000 1.133 228 A HN 0.187 nan 8.150 nan 0.000 0.533 229 P HA 0.361 nan 4.420 nan 0.000 0.272 229 P C 0.711 178.042 177.300 0.051 0.000 1.230 229 P CA 1.187 64.306 63.100 0.033 0.000 0.788 229 P CB 0.623 32.338 31.700 0.025 0.000 0.949 230 G N 0.305 109.133 108.800 0.046 0.000 2.401 230 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.283 230 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.283 230 G C -0.139 174.789 174.900 0.047 0.000 1.117 230 G CA -0.522 44.607 45.100 0.047 0.000 1.051 230 G HN 0.685 nan 8.290 nan 0.000 0.510 231 R N 0.108 120.608 120.500 -0.000 0.000 2.357 231 R HA 0.512 4.852 4.340 -0.000 0.000 0.296 231 R C 0.596 176.632 176.300 -0.441 0.000 1.052 231 R CA -1.049 54.991 56.100 -0.101 0.000 0.988 231 R CB 0.421 30.704 30.300 -0.030 0.000 1.025 231 R HN 0.400 nan 8.270 nan 0.000 0.469 232 L N 4.856 125.428 121.223 -1.083 0.000 2.600 232 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 232 L C -0.852 175.679 176.870 -0.566 0.000 1.139 232 L CA 1.099 55.421 54.840 -0.863 0.000 0.933 232 L CB 0.210 41.628 42.059 -1.069 0.000 1.266 232 L HN 0.657 nan 8.230 nan 0.000 0.471 233 T N 3.431 117.752 114.554 -0.387 0.000 2.948 233 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 233 T C -0.733 173.748 174.700 -0.366 0.000 1.019 233 T CA -0.545 61.331 62.100 -0.373 0.000 1.013 233 T CB 2.100 70.827 68.868 -0.235 0.000 1.117 233 T HN 0.422 nan 8.240 nan 0.000 0.533 234 V N 2.038 121.655 119.914 -0.494 0.000 2.532 234 V HA 0.618 4.738 4.120 -0.000 0.000 0.294 234 V C -1.872 174.022 176.094 -0.333 0.000 1.036 234 V CA -0.796 61.270 62.300 -0.389 0.000 0.876 234 V CB 0.244 31.700 31.823 -0.613 0.000 1.012 234 V HN 0.732 nan 8.190 nan 0.000 0.432 235 F N 3.209 123.044 119.950 -0.190 0.000 2.403 235 F HA 0.665 5.192 4.527 0.000 0.000 0.326 235 F C 0.977 176.716 175.800 -0.101 0.000 1.081 235 F CA -0.314 57.626 58.000 -0.100 0.000 1.041 235 F CB 1.931 40.904 39.000 -0.045 0.000 1.234 235 F HN 0.427 nan 8.300 nan 0.000 0.503 236 T N 0.706 115.367 114.554 0.179 0.000 2.875 236 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 236 T C 1.055 175.837 174.700 0.136 0.000 0.995 236 T CA -0.355 61.821 62.100 0.127 0.000 1.060 236 T CB 1.119 70.088 68.868 0.169 0.000 0.967 236 T HN 0.765 nan 8.240 nan 0.000 0.476 237 E N 2.906 123.162 120.200 0.093 0.000 2.113 237 E HA -0.209 4.141 4.350 -0.000 0.000 0.210 237 E C 1.912 178.553 176.600 0.067 0.000 1.040 237 E CA 2.662 59.099 56.400 0.062 0.000 0.847 237 E CB -0.412 29.319 29.700 0.051 0.000 0.755 237 E HN 0.550 nan 8.360 nan 0.000 0.459 238 S N -0.346 115.404 115.700 0.084 0.000 2.402 238 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 238 S C 1.912 176.577 174.600 0.108 0.000 1.021 238 S CA 0.755 59.004 58.200 0.082 0.000 0.974 238 S CB -0.347 62.900 63.200 0.078 0.000 0.800 238 S HN 0.555 nan 8.310 nan 0.000 0.484 239 A N 2.034 124.946 122.820 0.153 0.000 1.858 239 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 239 A C 2.049 179.789 177.584 0.260 0.000 1.190 239 A CA 1.047 53.216 52.037 0.221 0.000 0.617 239 A CB -0.867 18.298 19.000 0.275 0.000 0.827 239 A HN 0.426 nan 8.150 nan 0.000 0.443 240 L N -0.481 120.868 121.223 0.210 0.000 2.081 240 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 240 L C 2.642 179.529 176.870 0.028 0.000 1.080 240 L CA 2.464 57.306 54.840 0.004 0.000 0.754 240 L CB -1.136 40.849 42.059 -0.124 0.000 0.893 240 L HN 0.451 nan 8.230 nan 0.000 0.433 241 A N -0.690 122.160 122.820 0.050 0.000 1.874 241 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 241 A C 2.214 179.836 177.584 0.064 0.000 1.189 241 A CA 1.191 53.254 52.037 0.044 0.000 0.615 241 A CB -0.517 18.503 19.000 0.034 0.000 0.830 241 A HN 0.519 nan 8.150 nan 0.000 0.443 242 E N -0.269 119.980 120.200 0.081 0.000 2.153 242 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 242 E C 1.679 178.330 176.600 0.085 0.000 0.988 242 E CA 1.157 57.604 56.400 0.077 0.000 0.811 242 E CB -0.110 29.639 29.700 0.082 0.000 0.746 242 E HN 0.252 nan 8.360 nan 0.000 0.466 243 V N 0.638 120.626 119.914 0.124 0.000 2.759 243 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 243 V C 2.183 178.311 176.094 0.058 0.000 1.080 243 V CA 1.490 63.865 62.300 0.124 0.000 1.101 243 V CB -0.382 31.588 31.823 0.245 0.000 0.698 243 V HN 0.469 nan 8.190 nan 0.000 0.477 244 A N -0.594 122.267 122.820 0.067 0.000 1.940 244 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 244 A C 1.913 179.505 177.584 0.013 0.000 1.176 244 A CA 1.727 53.790 52.037 0.043 0.000 0.631 244 A CB -0.334 18.701 19.000 0.058 0.000 0.814 244 A HN 0.654 nan 8.150 nan 0.000 0.446 245 E N -0.386 119.825 120.200 0.018 0.000 2.368 245 E HA 0.060 4.410 4.350 -0.000 0.000 0.188 245 E C 0.231 176.833 176.600 0.004 0.000 1.061 245 E CA -0.431 55.975 56.400 0.010 0.000 0.933 245 E CB 0.250 29.958 29.700 0.015 0.000 1.091 245 E HN 0.343 nan 8.360 nan 0.000 0.458 246 R N 0.000 120.498 120.500 -0.003 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 246 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535