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 1m90_1_E 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 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 Q N 0.980 120.739 119.800 -0.068 0.000 2.274 2 Q HA 0.816 5.156 4.340 -0.000 0.000 0.260 2 Q C -1.063 174.878 176.000 -0.098 0.000 0.974 2 Q CA -0.635 55.123 55.803 -0.075 0.000 0.876 2 Q CB 1.817 30.522 28.738 -0.055 0.000 1.297 2 Q HN 0.608 nan 8.270 nan 0.000 0.446 3 A N 1.562 124.317 122.820 -0.110 0.000 2.310 3 A HA 0.540 4.860 4.320 -0.000 0.000 0.304 3 A C -0.604 176.934 177.584 -0.077 0.000 1.231 3 A CA -0.815 51.149 52.037 -0.122 0.000 0.799 3 A CB 0.572 19.456 19.000 -0.192 0.000 1.162 3 A HN 0.650 nan 8.150 nan 0.000 0.486 4 T N 4.284 118.815 114.554 -0.038 0.000 2.775 4 T HA 0.242 4.592 4.350 -0.000 0.000 0.281 4 T C 0.533 175.208 174.700 -0.042 0.000 0.908 4 T CA 0.554 62.612 62.100 -0.068 0.000 1.123 4 T CB -0.809 68.027 68.868 -0.054 0.000 0.879 4 T HN 0.458 nan 8.240 nan 0.000 0.547 5 I N 3.523 124.035 120.570 -0.097 0.000 2.634 5 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 5 I C -0.226 175.817 176.117 -0.124 0.000 1.124 5 I CA -0.247 61.039 61.300 -0.023 0.000 1.417 5 I CB 0.383 38.364 38.000 -0.032 0.000 1.396 5 I HN 0.506 nan 8.210 nan 0.000 0.571 6 Y N 3.318 123.609 120.300 -0.015 0.000 2.485 6 Y HA 0.282 4.832 4.550 -0.000 0.000 0.345 6 Y C 0.149 176.059 175.900 0.017 0.000 0.998 6 Y CA -1.108 56.990 58.100 -0.002 0.000 1.059 6 Y CB 1.284 39.739 38.460 -0.008 0.000 1.234 6 Y HN 0.551 nan 8.280 nan 0.000 0.461 7 D N 1.096 121.597 120.400 0.168 0.000 2.387 7 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 7 D C 0.516 176.902 176.300 0.145 0.000 1.081 7 D CA -0.497 53.576 54.000 0.123 0.000 0.994 7 D CB 1.195 42.039 40.800 0.074 0.000 1.127 7 D HN 0.613 nan 8.370 nan 0.000 0.513 8 L N -0.170 121.129 121.223 0.127 0.000 2.721 8 L HA -0.077 4.263 4.340 -0.000 0.000 0.241 8 L C 0.645 177.578 176.870 0.107 0.000 1.168 8 L CA 0.725 55.644 54.840 0.132 0.000 0.866 8 L CB -0.497 41.634 42.059 0.120 0.000 0.996 8 L HN 0.303 nan 8.230 nan 0.000 0.451 9 D N -0.249 120.211 120.400 0.101 0.000 2.449 9 D HA 0.123 4.763 4.640 -0.000 0.000 0.210 9 D C 1.590 177.951 176.300 0.101 0.000 1.094 9 D CA 0.950 55.000 54.000 0.084 0.000 0.846 9 D CB 1.117 41.956 40.800 0.065 0.000 1.003 9 D HN 0.303 nan 8.370 nan 0.000 0.504 10 G N 1.442 110.331 108.800 0.148 0.000 2.141 10 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.231 10 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.231 10 G C 0.037 175.129 174.900 0.321 0.000 0.984 10 G CA -0.427 44.793 45.100 0.200 0.000 0.660 10 G HN 0.155 nan 8.290 nan 0.000 0.525 11 N N 1.460 120.288 118.700 0.213 0.000 2.430 11 N HA 0.505 5.245 4.740 -0.000 0.000 0.292 11 N C 0.756 176.233 175.510 -0.054 0.000 1.051 11 N CA 0.413 53.525 53.050 0.104 0.000 0.917 11 N CB 1.360 39.874 38.487 0.046 0.000 1.164 11 N HN 0.524 nan 8.380 nan 0.000 0.484 12 T N -1.615 112.794 114.554 -0.242 0.000 2.908 12 T HA -0.026 4.324 4.350 -0.000 0.000 0.325 12 T C 0.177 174.730 174.700 -0.244 0.000 1.092 12 T CA -0.071 61.743 62.100 -0.476 0.000 1.125 12 T CB 0.741 69.389 68.868 -0.366 0.000 1.016 12 T HN 0.535 nan 8.240 nan 0.000 0.550 13 D N 1.061 121.318 120.400 -0.238 0.000 3.407 13 D HA 0.353 4.993 4.640 -0.000 0.000 0.291 13 D C 0.590 176.827 176.300 -0.105 0.000 1.309 13 D CA 0.438 54.365 54.000 -0.121 0.000 0.747 13 D CB -0.079 40.680 40.800 -0.068 0.000 1.343 13 D HN 1.260 nan 8.370 nan 0.000 0.631 14 G N 1.709 110.441 108.800 -0.114 0.000 2.587 14 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 14 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 14 G C -0.887 173.952 174.900 -0.102 0.000 1.327 14 G CA -0.034 45.014 45.100 -0.087 0.000 0.898 14 G HN 0.573 nan 8.290 nan 0.000 0.551 15 E N -2.523 117.632 120.200 -0.075 0.000 2.401 15 E HA 0.553 4.903 4.350 -0.000 0.000 0.283 15 E C -1.102 175.461 176.600 -0.061 0.000 1.053 15 E CA -1.101 55.254 56.400 -0.076 0.000 0.842 15 E CB 1.401 31.052 29.700 -0.080 0.000 1.222 15 E HN 1.068 nan 8.360 nan 0.000 0.429 16 V N 0.690 120.564 119.914 -0.067 0.000 3.103 16 V HA 0.367 4.487 4.120 -0.000 0.000 0.318 16 V C -0.449 175.596 176.094 -0.081 0.000 1.114 16 V CA -1.023 61.239 62.300 -0.063 0.000 1.020 16 V CB 1.815 33.603 31.823 -0.058 0.000 1.085 16 V HN 0.716 nan 8.190 nan 0.000 0.446 17 D N 1.905 122.264 120.400 -0.069 0.000 2.351 17 D HA 0.250 4.890 4.640 -0.000 0.000 0.251 17 D C -0.244 175.989 176.300 -0.113 0.000 1.137 17 D CA -0.177 53.778 54.000 -0.075 0.000 0.879 17 D CB 1.604 42.377 40.800 -0.047 0.000 1.181 17 D HN 0.304 nan 8.370 nan 0.000 0.448 18 L N 5.601 126.733 121.223 -0.153 0.000 2.433 18 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 18 L C -2.002 174.798 176.870 -0.116 0.000 1.128 18 L CA -1.127 53.557 54.840 -0.260 0.000 0.875 18 L CB 0.115 41.986 42.059 -0.313 0.000 1.171 18 L HN 0.170 nan 8.230 nan 0.000 0.463 19 P HA -0.029 nan 4.420 nan 0.000 0.269 19 P C -0.124 177.273 177.300 0.162 0.000 1.211 19 P CA -0.099 63.057 63.100 0.093 0.000 0.781 19 P CB 0.678 32.470 31.700 0.154 0.000 0.877 20 D N 0.693 121.150 120.400 0.096 0.000 2.116 20 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 20 D C 1.866 178.214 176.300 0.080 0.000 0.998 20 D CA 1.789 55.833 54.000 0.074 0.000 0.836 20 D CB -1.011 39.811 40.800 0.037 0.000 0.951 20 D HN 0.303 nan 8.370 nan 0.000 0.449 21 V N -0.770 119.173 119.914 0.049 0.000 2.428 21 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 21 V C 2.024 178.055 176.094 -0.104 0.000 1.080 21 V CA 1.505 63.770 62.300 -0.059 0.000 1.083 21 V CB -1.434 30.294 31.823 -0.157 0.000 0.665 21 V HN 0.003 nan 8.190 nan 0.000 0.461 22 F N 1.017 120.937 119.950 -0.050 0.000 2.773 22 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 22 F C 2.190 177.967 175.800 -0.038 0.000 1.204 22 F CA 1.203 59.169 58.000 -0.057 0.000 1.454 22 F CB -0.459 38.480 39.000 -0.102 0.000 1.117 22 F HN 0.293 nan 8.300 nan 0.000 0.590 23 E N -1.269 118.991 120.200 0.099 0.000 2.526 23 E HA 0.067 4.417 4.350 -0.000 0.000 0.208 23 E C 0.368 176.981 176.600 0.022 0.000 0.997 23 E CA -0.030 56.404 56.400 0.058 0.000 0.961 23 E CB 0.390 30.119 29.700 0.047 0.000 1.030 23 E HN 0.044 nan 8.360 nan 0.000 0.483 24 T N 4.739 119.291 114.554 -0.002 0.000 2.867 24 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 24 T C -2.277 172.418 174.700 -0.009 0.000 0.989 24 T CA -0.887 61.203 62.100 -0.017 0.000 1.159 24 T CB 0.440 69.281 68.868 -0.045 0.000 0.928 24 T HN 0.052 nan 8.240 nan 0.000 0.538 25 P HA 0.021 nan 4.420 nan 0.000 0.260 25 P C -0.189 177.110 177.300 -0.002 0.000 1.185 25 P CA -0.188 62.913 63.100 0.002 0.000 0.763 25 P CB 0.272 31.973 31.700 0.002 0.000 0.776 26 V N 5.583 125.499 119.914 0.004 0.000 2.458 26 V HA -0.048 4.072 4.120 -0.000 0.000 0.287 26 V C 1.352 177.448 176.094 0.003 0.000 1.009 26 V CA 0.708 63.010 62.300 0.003 0.000 1.091 26 V CB -0.747 31.084 31.823 0.013 0.000 0.960 26 V HN 0.492 nan 8.190 nan 0.000 0.476 27 R N 3.830 124.329 120.500 -0.001 0.000 2.505 27 R HA 0.249 4.589 4.340 -0.000 0.000 0.284 27 R C 1.436 177.736 176.300 0.001 0.000 1.324 27 R CA 0.419 56.519 56.100 -0.001 0.000 1.432 27 R CB 0.513 30.811 30.300 -0.004 0.000 1.107 27 R HN 0.827 nan 8.270 nan 0.000 0.587 28 S N 1.121 116.824 115.700 0.004 0.000 2.440 28 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 28 S C 1.336 175.938 174.600 0.004 0.000 1.010 28 S CA 1.407 59.611 58.200 0.006 0.000 0.972 28 S CB -0.193 63.012 63.200 0.009 0.000 0.774 28 S HN 0.701 nan 8.310 nan 0.000 0.501 29 D N 2.142 122.544 120.400 0.003 0.000 2.103 29 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 29 D C 2.117 178.417 176.300 0.001 0.000 0.978 29 D CA 0.860 54.861 54.000 0.002 0.000 0.829 29 D CB -0.676 40.125 40.800 0.002 0.000 0.981 29 D HN 0.483 nan 8.370 nan 0.000 0.464 30 L N 0.203 121.425 121.223 -0.001 0.000 2.141 30 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 30 L C 2.823 179.691 176.870 -0.003 0.000 1.094 30 L CA 0.605 55.443 54.840 -0.002 0.000 0.763 30 L CB -0.294 41.763 42.059 -0.005 0.000 0.908 30 L HN -0.014 nan 8.230 nan 0.000 0.437 31 I N -0.142 120.426 120.570 -0.002 0.000 2.202 31 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 31 I C 2.671 178.789 176.117 0.001 0.000 1.091 31 I CA 1.388 62.687 61.300 -0.002 0.000 1.368 31 I CB -0.860 37.140 38.000 -0.000 0.000 1.058 31 I HN 0.244 nan 8.210 nan 0.000 0.410 32 G N 0.791 109.592 108.800 0.002 0.000 2.469 32 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 32 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 32 G C 1.721 176.622 174.900 0.003 0.000 1.136 32 G CA 0.906 46.008 45.100 0.003 0.000 0.759 32 G HN 0.316 nan 8.290 nan 0.000 0.562 33 K N 0.457 120.858 120.400 0.002 0.000 2.148 33 K HA 0.125 4.445 4.320 -0.000 0.000 0.204 33 K C 2.739 179.340 176.600 0.001 0.000 1.050 33 K CA 1.035 57.323 56.287 0.001 0.000 0.942 33 K CB -0.209 32.291 32.500 0.000 0.000 0.724 33 K HN 0.240 nan 8.250 nan 0.000 0.446 34 A N 0.379 123.200 122.820 0.000 0.000 1.929 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 34 A C 2.138 179.723 177.584 0.002 0.000 1.176 34 A CA 1.115 53.152 52.037 -0.000 0.000 0.628 34 A CB -0.345 18.654 19.000 -0.003 0.000 0.816 34 A HN 0.139 nan 8.150 nan 0.000 0.444 35 V N -0.226 119.690 119.914 0.003 0.000 2.323 35 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 35 V C 2.565 178.663 176.094 0.005 0.000 1.041 35 V CA 2.070 64.373 62.300 0.004 0.000 1.025 35 V CB -0.781 31.046 31.823 0.005 0.000 0.656 35 V HN 0.534 nan 8.190 nan 0.000 0.451 36 R N -0.144 120.359 120.500 0.005 0.000 2.113 36 R HA -0.243 4.097 4.340 -0.000 0.000 0.244 36 R C 2.358 178.662 176.300 0.007 0.000 1.142 36 R CA 1.855 57.959 56.100 0.006 0.000 0.953 36 R CB -0.526 29.778 30.300 0.006 0.000 0.860 36 R HN 0.557 nan 8.270 nan 0.000 0.438 37 A N 0.435 123.259 122.820 0.006 0.000 1.855 37 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 37 A C 2.318 179.907 177.584 0.008 0.000 1.191 37 A CA 1.640 53.681 52.037 0.006 0.000 0.613 37 A CB -0.800 18.203 19.000 0.004 0.000 0.829 37 A HN 0.466 nan 8.150 nan 0.000 0.442 38 A N -0.838 121.986 122.820 0.007 0.000 1.940 38 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 38 A C 2.114 179.703 177.584 0.009 0.000 1.176 38 A CA 1.802 53.843 52.037 0.007 0.000 0.631 38 A CB -0.552 18.452 19.000 0.006 0.000 0.814 38 A HN 0.678 nan 8.150 nan 0.000 0.446 39 Q N -1.154 118.651 119.800 0.010 0.000 2.172 39 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 39 Q C 2.371 178.379 176.000 0.014 0.000 0.964 39 Q CA 1.020 56.829 55.803 0.011 0.000 0.855 39 Q CB -0.236 28.508 28.738 0.010 0.000 0.918 39 Q HN 0.703 nan 8.270 nan 0.000 0.444 40 A N 1.324 124.153 122.820 0.015 0.000 1.898 40 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 40 A C 1.628 179.225 177.584 0.021 0.000 1.183 40 A CA 0.910 52.959 52.037 0.020 0.000 0.622 40 A CB -0.290 18.721 19.000 0.018 0.000 0.824 40 A HN 0.263 nan 8.150 nan 0.000 0.444 41 N N 0.303 119.013 118.700 0.016 0.000 2.588 41 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 41 N C 1.363 176.883 175.510 0.017 0.000 1.094 41 N CA 1.421 54.480 53.050 0.015 0.000 0.921 41 N CB -0.275 38.218 38.487 0.011 0.000 0.959 41 N HN 0.813 nan 8.380 nan 0.000 0.448 42 R N -0.841 119.670 120.500 0.018 0.000 2.437 42 R HA 0.278 4.618 4.340 -0.000 0.000 0.257 42 R C -0.025 176.289 176.300 0.023 0.000 0.927 42 R CA -0.403 55.708 56.100 0.018 0.000 1.078 42 R CB 0.274 30.583 30.300 0.014 0.000 1.161 42 R HN -0.262 nan 8.270 nan 0.000 0.529 43 K N 2.193 122.611 120.400 0.030 0.000 2.326 43 K HA 0.125 4.445 4.320 -0.000 0.000 0.275 43 K C -0.451 176.183 176.600 0.057 0.000 1.018 43 K CA 0.094 56.406 56.287 0.041 0.000 0.962 43 K CB 0.990 33.522 32.500 0.053 0.000 0.953 43 K HN 0.197 nan 8.250 nan 0.000 0.475 44 Q N 1.468 121.308 119.800 0.068 0.000 2.230 44 Q HA 0.194 4.534 4.340 -0.000 0.000 0.253 44 Q C -0.748 175.348 176.000 0.160 0.000 0.919 44 Q CA -0.872 54.982 55.803 0.085 0.000 0.908 44 Q CB 1.177 29.953 28.738 0.063 0.000 1.245 44 Q HN 0.459 nan 8.270 nan 0.000 0.437 45 D N 1.794 122.265 120.400 0.120 0.000 2.455 45 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 45 D C -0.611 175.802 176.300 0.188 0.000 1.138 45 D CA 0.748 54.813 54.000 0.109 0.000 0.877 45 D CB 0.344 41.165 40.800 0.035 0.000 1.187 45 D HN 0.390 nan 8.370 nan 0.000 0.451 46 Y N -0.688 119.614 120.300 0.004 0.000 2.974 46 Y HA 0.759 5.309 4.550 -0.000 0.000 0.310 46 Y C -0.041 175.861 175.900 0.004 0.000 1.526 46 Y CA -1.082 57.020 58.100 0.004 0.000 1.087 46 Y CB 1.113 39.575 38.460 0.005 0.000 1.404 46 Y HN 0.544 nan 8.280 nan 0.000 0.491 47 G N 0.363 109.225 108.800 0.104 0.000 2.326 47 G HA2 0.402 4.362 3.960 -0.000 0.000 0.478 47 G HA3 0.402 4.362 3.960 -0.000 0.000 0.478 47 G C -1.148 173.783 174.900 0.052 0.000 1.551 47 G CA -0.635 44.451 45.100 -0.024 0.000 0.946 47 G HN 1.248 nan 8.290 nan 0.000 0.671 48 S N 0.671 116.394 115.700 0.039 0.000 2.589 48 S HA 0.452 4.922 4.470 -0.000 0.000 0.265 48 S C 0.296 174.907 174.600 0.019 0.000 1.342 48 S CA -0.124 58.098 58.200 0.038 0.000 1.005 48 S CB 1.442 64.660 63.200 0.030 0.000 0.909 48 S HN 0.852 nan 8.310 nan 0.000 0.555 49 D N 0.941 121.359 120.400 0.030 0.000 2.450 49 D HA -0.009 4.631 4.640 -0.000 0.000 0.247 49 D C 1.226 177.532 176.300 0.009 0.000 1.162 49 D CA 0.010 54.032 54.000 0.037 0.000 0.879 49 D CB 0.574 41.412 40.800 0.063 0.000 1.163 49 D HN 0.566 nan 8.370 nan 0.000 0.472 50 E N 3.306 123.490 120.200 -0.027 0.000 2.147 50 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 50 E C 1.010 177.455 176.600 -0.259 0.000 1.005 50 E CA 1.421 57.719 56.400 -0.169 0.000 0.810 50 E CB -0.224 29.321 29.700 -0.260 0.000 0.736 50 E HN 0.697 nan 8.360 nan 0.000 0.460 51 Y N -0.029 120.268 120.300 -0.005 0.000 2.524 51 Y HA 0.339 4.889 4.550 -0.000 0.000 0.266 51 Y C 0.753 176.650 175.900 -0.006 0.000 1.180 51 Y CA -0.318 57.778 58.100 -0.007 0.000 1.244 51 Y CB 0.521 38.978 38.460 -0.006 0.000 1.125 51 Y HN -0.129 nan 8.280 nan 0.000 0.524 52 A N 0.552 123.435 122.820 0.106 0.000 2.515 52 A HA 0.396 4.716 4.320 -0.000 0.000 0.263 52 A C 1.537 179.153 177.584 0.052 0.000 1.096 52 A CA 0.983 53.062 52.037 0.070 0.000 0.769 52 A CB -0.882 18.144 19.000 0.043 0.000 1.040 52 A HN 0.888 nan 8.150 nan 0.000 0.505 53 G N 1.386 110.218 108.800 0.053 0.000 2.175 53 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 53 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 53 G C 0.506 175.434 174.900 0.047 0.000 0.982 53 G CA 0.464 45.586 45.100 0.038 0.000 0.641 53 G HN 0.851 nan 8.290 nan 0.000 0.527 54 L N -0.353 120.922 121.223 0.086 0.000 2.693 54 L HA 0.333 4.673 4.340 -0.000 0.000 0.235 54 L C 1.590 178.515 176.870 0.092 0.000 1.127 54 L CA -0.253 54.652 54.840 0.109 0.000 0.914 54 L CB 0.316 42.495 42.059 0.201 0.000 1.193 54 L HN 0.064 nan 8.230 nan 0.000 0.502 55 R N 0.722 121.258 120.500 0.061 0.000 3.710 55 R HA 0.218 4.558 4.340 -0.000 0.000 0.201 55 R C -0.190 176.111 176.300 0.001 0.000 1.641 55 R CA 0.114 56.220 56.100 0.010 0.000 1.390 55 R CB 0.072 30.371 30.300 -0.003 0.000 1.341 55 R HN -0.057 nan 8.270 nan 0.000 0.728 56 T N -0.262 114.292 114.554 0.001 0.000 2.907 56 T HA 0.248 4.597 4.350 -0.000 0.000 0.344 56 T C -2.486 172.207 174.700 -0.012 0.000 1.675 56 T CA -1.088 61.008 62.100 -0.006 0.000 1.076 56 T CB 1.634 70.502 68.868 -0.000 0.000 1.483 56 T HN 0.215 nan 8.240 nan 0.000 0.487 57 P HA 0.432 nan 4.420 nan 0.000 0.269 57 P C 0.367 177.640 177.300 -0.046 0.000 1.478 57 P CA -0.154 62.927 63.100 -0.031 0.000 1.045 57 P CB -0.229 31.451 31.700 -0.034 0.000 1.512 58 A N 0.843 123.639 122.820 -0.040 0.000 2.632 58 A HA -0.003 4.317 4.320 -0.000 0.000 0.229 58 A C 0.352 177.885 177.584 -0.085 0.000 1.047 58 A CA 0.784 52.787 52.037 -0.057 0.000 0.754 58 A CB -0.068 18.914 19.000 -0.029 0.000 0.969 58 A HN 0.314 nan 8.150 nan 0.000 0.509 59 E N -0.125 119.986 120.200 -0.149 0.000 2.446 59 E HA 0.497 4.847 4.350 -0.000 0.000 0.276 59 E C -1.055 175.398 176.600 -0.246 0.000 0.969 59 E CA -0.726 55.563 56.400 -0.184 0.000 0.800 59 E CB 2.106 31.670 29.700 -0.226 0.000 1.341 59 E HN 0.599 nan 8.360 nan 0.000 0.460 60 S N 0.355 115.937 115.700 -0.197 0.000 2.489 60 S HA 0.287 4.757 4.470 -0.000 0.000 0.291 60 S C 0.138 174.614 174.600 -0.207 0.000 1.151 60 S CA -0.488 57.629 58.200 -0.139 0.000 1.082 60 S CB 0.231 63.407 63.200 -0.039 0.000 1.019 60 S HN 0.475 nan 8.310 nan 0.000 0.492 61 F N 3.874 123.787 119.950 -0.062 0.000 2.502 61 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 61 F C 1.966 177.676 175.800 -0.149 0.000 1.111 61 F CA 0.916 58.871 58.000 -0.076 0.000 1.445 61 F CB -0.599 38.374 39.000 -0.044 0.000 1.081 61 F HN 0.983 nan 8.300 nan 0.000 0.558 62 G N -0.117 108.608 108.800 -0.126 0.000 2.593 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 62 G C -0.096 174.561 174.900 -0.405 0.000 1.312 62 G CA -0.443 44.347 45.100 -0.518 0.000 0.896 62 G HN 0.233 nan 8.290 nan 0.000 0.574 63 S N 0.185 115.725 115.700 -0.266 0.000 2.603 63 S HA 0.595 5.065 4.470 -0.000 0.000 0.268 63 S C 1.360 175.982 174.600 0.036 0.000 1.317 63 S CA 1.245 59.478 58.200 0.056 0.000 1.012 63 S CB 1.222 64.500 63.200 0.130 0.000 0.926 63 S HN 2.559 nan 8.310 nan 0.000 0.539 64 G N 1.247 110.078 108.800 0.052 0.000 2.545 64 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.195 64 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.195 64 G C 0.385 175.285 174.900 0.000 0.000 1.009 64 G CA -0.125 44.989 45.100 0.023 0.000 0.703 64 G HN 0.697 nan 8.290 nan 0.000 0.479 65 R N 0.686 121.180 120.500 -0.010 0.000 2.613 65 R HA 0.528 4.868 4.340 -0.000 0.000 0.361 65 R C 1.281 177.562 176.300 -0.031 0.000 1.072 65 R CA 0.440 56.509 56.100 -0.051 0.000 1.089 65 R CB 0.347 30.564 30.300 -0.139 0.000 1.343 65 R HN 1.431 nan 8.270 nan 0.000 0.571 66 G N 1.281 110.083 108.800 0.004 0.000 2.273 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 66 G C -0.330 174.579 174.900 0.016 0.000 1.047 66 G CA 0.617 45.723 45.100 0.010 0.000 0.869 66 G HN 0.527 nan 8.290 nan 0.000 0.502 67 Q N -1.005 118.821 119.800 0.043 0.000 2.413 67 Q HA 0.748 5.088 4.340 -0.000 0.000 0.276 67 Q C 0.279 176.356 176.000 0.129 0.000 1.099 67 Q CA -0.169 55.670 55.803 0.060 0.000 0.814 67 Q CB 1.766 30.524 28.738 0.034 0.000 1.379 67 Q HN 0.934 nan 8.270 nan 0.000 0.436 68 A N 1.502 124.386 122.820 0.106 0.000 2.425 68 A HA 0.154 4.474 4.320 -0.000 0.000 0.249 68 A C -0.801 176.921 177.584 0.231 0.000 1.084 68 A CA -0.005 52.098 52.037 0.111 0.000 0.781 68 A CB -0.031 19.001 19.000 0.052 0.000 1.019 68 A HN 0.875 nan 8.150 nan 0.000 0.490 69 H N 1.296 120.395 119.070 0.049 0.000 3.460 69 H HA 0.271 4.827 4.556 -0.000 0.000 0.238 69 H C -0.710 174.645 175.328 0.045 0.000 1.752 69 H CA -0.389 55.692 56.048 0.055 0.000 1.503 69 H CB -0.383 29.401 29.762 0.038 0.000 1.830 69 H HN 0.270 nan 8.280 nan 0.000 0.614 70 V N 3.845 123.861 119.914 0.169 0.000 2.495 70 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 70 V C -2.068 174.075 176.094 0.082 0.000 1.031 70 V CA -2.349 60.013 62.300 0.104 0.000 0.871 70 V CB 1.995 33.870 31.823 0.087 0.000 0.988 70 V HN 0.442 nan 8.190 nan 0.000 0.432 71 P HA 0.217 nan 4.420 nan 0.000 0.264 71 P C -0.733 176.578 177.300 0.017 0.000 1.193 71 P CA 0.198 63.297 63.100 -0.002 0.000 0.763 71 P CB 0.401 32.094 31.700 -0.011 0.000 0.810 72 K N 2.277 122.674 120.400 -0.004 0.000 2.443 72 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 72 K C -1.366 175.237 176.600 0.006 0.000 0.972 72 K CA -0.931 55.388 56.287 0.053 0.000 0.833 72 K CB 1.937 34.559 32.500 0.203 0.000 1.317 72 K HN 0.212 nan 8.250 nan 0.000 0.441 73 L N 1.932 123.177 121.223 0.038 0.000 2.470 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 73 L C -1.423 175.477 176.870 0.050 0.000 0.964 73 L CA 0.008 54.861 54.840 0.022 0.000 0.839 73 L CB 1.755 43.814 42.059 0.000 0.000 1.276 73 L HN 0.665 nan 8.230 nan 0.000 0.403 74 D N 4.165 124.603 120.400 0.063 0.000 2.699 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.239 74 D C 1.071 177.416 176.300 0.075 0.000 1.136 74 D CA 1.669 55.706 54.000 0.063 0.000 0.668 74 D CB -1.094 39.728 40.800 0.037 0.000 1.060 74 D HN 1.225 nan 8.370 nan 0.000 0.429 75 G N 0.018 108.891 108.800 0.123 0.000 2.296 75 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.282 75 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.282 75 G C 0.315 175.264 174.900 0.082 0.000 1.014 75 G CA 0.883 46.052 45.100 0.115 0.000 0.812 75 G HN 0.647 nan 8.290 nan 0.000 0.508 76 R N -0.270 120.276 120.500 0.078 0.000 2.513 76 R HA 0.673 5.013 4.340 -0.000 0.000 0.301 76 R C 0.501 176.835 176.300 0.058 0.000 0.968 76 R CA -0.027 56.106 56.100 0.055 0.000 0.872 76 R CB 1.086 31.409 30.300 0.039 0.000 1.177 76 R HN 0.603 nan 8.270 nan 0.000 0.444 77 A N 3.645 126.497 122.820 0.053 0.000 2.445 77 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 77 A C -0.226 177.378 177.584 0.033 0.000 1.075 77 A CA 0.202 52.269 52.037 0.050 0.000 0.777 77 A CB 0.439 19.467 19.000 0.047 0.000 1.013 77 A HN 0.846 nan 8.150 nan 0.000 0.493 78 R N -0.630 119.886 120.500 0.027 0.000 2.762 78 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 78 R C 0.817 177.125 176.300 0.013 0.000 1.038 78 R CA -0.238 55.873 56.100 0.018 0.000 0.906 78 R CB 1.113 31.422 30.300 0.015 0.000 1.259 78 R HN 0.996 nan 8.270 nan 0.000 0.457 79 R N -0.518 119.988 120.500 0.011 0.000 1.207 79 R HA -0.226 4.114 4.340 -0.000 0.000 0.017 79 R C -0.079 176.222 176.300 0.002 0.000 0.961 79 R CA 1.991 58.096 56.100 0.009 0.000 1.977 79 R CB -2.001 28.303 30.300 0.007 0.000 0.138 79 R HN 0.441 nan 8.270 nan 0.000 0.729 80 V N 0.151 120.066 119.914 0.002 0.000 2.953 80 V HA 0.011 4.131 4.120 -0.000 0.000 0.304 80 V C -1.536 174.553 176.094 -0.008 0.000 1.138 80 V CA 0.197 62.495 62.300 -0.004 0.000 1.266 80 V CB 0.395 32.221 31.823 0.005 0.000 0.923 80 V HN 0.405 nan 8.190 nan 0.000 0.505 81 P HA -0.157 nan 4.420 nan 0.000 0.219 81 P C 1.539 178.835 177.300 -0.007 0.000 1.146 81 P CA 1.623 64.710 63.100 -0.022 0.000 0.808 81 P CB -0.039 31.636 31.700 -0.042 0.000 0.779 82 Q N -0.845 118.954 119.800 -0.001 0.000 2.403 82 Q HA 0.121 4.461 4.340 -0.000 0.000 0.203 82 Q C 0.373 176.378 176.000 0.009 0.000 0.932 82 Q CA 0.268 56.074 55.803 0.005 0.000 0.945 82 Q CB -0.176 28.566 28.738 0.007 0.000 1.045 82 Q HN 0.037 nan 8.270 nan 0.000 0.511 83 A N 1.225 124.050 122.820 0.010 0.000 2.290 83 A HA 0.499 4.819 4.320 -0.000 0.000 0.310 83 A C -0.137 177.454 177.584 0.012 0.000 1.202 83 A CA -0.629 51.416 52.037 0.014 0.000 0.837 83 A CB 1.159 20.169 19.000 0.017 0.000 1.139 83 A HN 0.124 nan 8.150 nan 0.000 0.509 84 V N 4.451 124.373 119.914 0.014 0.000 2.557 84 V HA 0.091 4.211 4.120 -0.000 0.000 0.301 84 V C 0.553 176.656 176.094 0.014 0.000 1.026 84 V CA 0.709 63.017 62.300 0.013 0.000 1.137 84 V CB 0.086 31.917 31.823 0.014 0.000 0.917 84 V HN 1.053 nan 8.190 nan 0.000 0.484 85 K N 1.288 121.696 120.400 0.013 0.000 3.533 85 K HA -0.128 4.192 4.320 -0.000 0.000 0.289 85 K C 0.618 177.226 176.600 0.014 0.000 1.317 85 K CA 1.119 57.414 56.287 0.014 0.000 0.967 85 K CB -1.981 30.529 32.500 0.015 0.000 1.323 85 K HN 1.000 nan 8.250 nan 0.000 0.477 86 G N 1.445 110.251 108.800 0.011 0.000 2.616 86 G HA2 0.371 4.331 3.960 -0.000 0.000 0.268 86 G HA3 0.371 4.331 3.960 -0.000 0.000 0.268 86 G C 0.367 175.268 174.900 0.002 0.000 1.213 86 G CA -0.172 44.932 45.100 0.007 0.000 0.926 86 G HN 0.337 nan 8.290 nan 0.000 0.523 87 R N -1.218 119.279 120.500 -0.005 0.000 2.863 87 R HA 0.366 4.706 4.340 -0.000 0.000 0.273 87 R C 0.007 176.292 176.300 -0.026 0.000 1.057 87 R CA -0.200 55.891 56.100 -0.015 0.000 1.191 87 R CB 0.249 30.531 30.300 -0.030 0.000 1.104 87 R HN 0.305 nan 8.270 nan 0.000 0.519 88 S N -0.129 115.552 115.700 -0.031 0.000 2.438 88 S HA 0.345 4.815 4.470 -0.000 0.000 0.293 88 S C 1.097 175.649 174.600 -0.081 0.000 1.141 88 S CA -0.075 58.105 58.200 -0.033 0.000 1.080 88 S CB 1.222 64.415 63.200 -0.011 0.000 0.978 88 S HN 0.695 nan 8.310 nan 0.000 0.479 89 A N 4.614 127.365 122.820 -0.115 0.000 1.859 89 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 89 A C 0.856 178.163 177.584 -0.462 0.000 1.198 89 A CA 1.395 53.262 52.037 -0.282 0.000 0.629 89 A CB -0.469 18.378 19.000 -0.256 0.000 0.830 89 A HN 0.914 nan 8.150 nan 0.000 0.446 90 H N -0.595 118.467 119.070 -0.014 0.000 2.448 90 H HA 0.330 4.886 4.556 -0.000 0.000 0.237 90 H C -2.525 172.791 175.328 -0.020 0.000 1.391 90 H CA -1.652 54.384 56.048 -0.020 0.000 1.477 90 H CB 0.184 29.936 29.762 -0.017 0.000 1.520 90 H HN 0.488 nan 8.280 nan 0.000 0.502 91 P HA 0.308 nan 4.420 nan 0.000 0.279 91 P C -2.742 174.553 177.300 -0.009 0.000 1.276 91 P CA -1.717 61.397 63.100 0.023 0.000 0.801 91 P CB 0.653 32.353 31.700 0.001 0.000 1.127 92 P HA 0.220 nan 4.420 nan 0.000 0.268 92 P C -0.637 176.546 177.300 -0.195 0.000 1.205 92 P CA 0.358 63.356 63.100 -0.170 0.000 0.771 92 P CB 0.295 31.895 31.700 -0.167 0.000 0.858 93 K N 1.444 121.699 120.400 -0.242 0.000 2.397 93 K HA 0.277 4.597 4.320 -0.000 0.000 0.253 93 K C 0.930 177.419 176.600 -0.186 0.000 0.932 93 K CA -0.583 55.603 56.287 -0.168 0.000 0.795 93 K CB 1.449 33.887 32.500 -0.104 0.000 1.159 93 K HN 0.182 nan 8.250 nan 0.000 0.424 94 T N 1.897 116.373 114.554 -0.129 0.000 2.699 94 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 94 T C 0.993 175.650 174.700 -0.073 0.000 1.036 94 T CA 1.843 63.889 62.100 -0.091 0.000 1.147 94 T CB -0.053 68.789 68.868 -0.044 0.000 0.862 94 T HN 0.564 nan 8.240 nan 0.000 0.446 95 E N 1.072 121.234 120.200 -0.064 0.000 2.333 95 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 95 E C 0.983 177.553 176.600 -0.051 0.000 1.007 95 E CA 0.495 56.866 56.400 -0.048 0.000 0.845 95 E CB -0.128 29.547 29.700 -0.042 0.000 0.766 95 E HN 0.429 nan 8.360 nan 0.000 0.507 96 K N 1.992 122.348 120.400 -0.073 0.000 2.451 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.280 96 K C -0.438 176.134 176.600 -0.047 0.000 1.020 96 K CA -0.152 56.095 56.287 -0.067 0.000 1.008 96 K CB 0.434 32.875 32.500 -0.098 0.000 0.917 96 K HN -0.142 nan 8.250 nan 0.000 0.478 97 D N 4.178 124.559 120.400 -0.031 0.000 2.336 97 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 97 D C -0.074 176.219 176.300 -0.011 0.000 1.213 97 D CA 0.058 54.048 54.000 -0.017 0.000 0.870 97 D CB 0.596 41.389 40.800 -0.013 0.000 1.076 97 D HN 0.507 nan 8.370 nan 0.000 0.483 98 R N 1.624 122.123 120.500 -0.001 0.000 2.466 98 R HA 0.124 4.464 4.340 -0.000 0.000 0.279 98 R C 0.584 176.895 176.300 0.017 0.000 0.976 98 R CA -0.345 55.763 56.100 0.013 0.000 1.081 98 R CB 0.386 30.706 30.300 0.033 0.000 1.215 98 R HN 0.343 nan 8.270 nan 0.000 0.546 99 S N 0.036 115.742 115.700 0.010 0.000 2.617 99 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 99 S C -0.132 174.472 174.600 0.007 0.000 1.189 99 S CA -0.764 57.442 58.200 0.010 0.000 1.036 99 S CB 1.325 64.530 63.200 0.008 0.000 1.014 99 S HN 0.087 nan 8.310 nan 0.000 0.522 100 L N 2.021 123.249 121.223 0.007 0.000 2.356 100 L HA 0.516 4.856 4.340 -0.000 0.000 0.277 100 L C -0.643 176.229 176.870 0.004 0.000 0.996 100 L CA -0.864 53.979 54.840 0.005 0.000 0.822 100 L CB 1.746 43.809 42.059 0.006 0.000 1.256 100 L HN 0.661 nan 8.230 nan 0.000 0.413 101 D N 2.285 122.687 120.400 0.002 0.000 2.383 101 D HA 0.662 5.302 4.640 -0.000 0.000 0.248 101 D C -0.905 175.396 176.300 0.001 0.000 1.170 101 D CA 0.141 54.142 54.000 0.001 0.000 0.977 101 D CB 1.380 42.180 40.800 0.000 0.000 1.120 101 D HN 0.114 nan 8.370 nan 0.000 0.481 102 L N 1.513 122.736 121.223 0.001 0.000 2.751 102 L HA 0.268 4.608 4.340 -0.000 0.000 0.261 102 L C -1.670 175.200 176.870 -0.000 0.000 0.927 102 L CA -0.628 54.212 54.840 0.000 0.000 0.968 102 L CB 1.436 43.495 42.059 0.000 0.000 1.432 102 L HN 0.204 nan 8.230 nan 0.000 0.439 103 N N 3.152 121.852 118.700 -0.001 0.000 2.458 103 N HA 0.065 4.805 4.740 -0.000 0.000 0.258 103 N C 0.612 176.121 175.510 -0.002 0.000 1.219 103 N CA -0.013 53.036 53.050 -0.001 0.000 0.902 103 N CB 0.690 39.176 38.487 -0.002 0.000 1.076 103 N HN 0.577 nan 8.380 nan 0.000 0.455 104 D N 2.179 122.579 120.400 -0.001 0.000 2.116 104 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 104 D C 1.297 177.595 176.300 -0.003 0.000 0.998 104 D CA 1.498 55.497 54.000 -0.002 0.000 0.836 104 D CB 0.206 41.005 40.800 -0.001 0.000 0.951 104 D HN 0.511 nan 8.370 nan 0.000 0.449 105 K N 0.589 120.987 120.400 -0.003 0.000 2.009 105 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 105 K C 2.173 178.770 176.600 -0.006 0.000 1.049 105 K CA 1.105 57.389 56.287 -0.004 0.000 0.929 105 K CB -0.147 32.351 32.500 -0.004 0.000 0.714 105 K HN 0.125 nan 8.250 nan 0.000 0.440 106 E N 0.384 120.581 120.200 -0.005 0.000 2.118 106 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 106 E C 2.153 178.749 176.600 -0.006 0.000 0.992 106 E CA 1.094 57.491 56.400 -0.005 0.000 0.804 106 E CB 0.115 29.813 29.700 -0.004 0.000 0.741 106 E HN 0.154 nan 8.360 nan 0.000 0.458 107 R N 0.103 120.600 120.500 -0.006 0.000 2.093 107 R HA -0.104 4.236 4.340 -0.000 0.000 0.224 107 R C 2.204 178.498 176.300 -0.010 0.000 1.101 107 R CA 1.283 57.379 56.100 -0.006 0.000 0.979 107 R CB 0.075 30.372 30.300 -0.004 0.000 0.877 107 R HN 0.216 nan 8.270 nan 0.000 0.441 108 Q N 0.268 120.062 119.800 -0.010 0.000 2.119 108 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 108 Q C 2.069 178.057 176.000 -0.019 0.000 0.972 108 Q CA 1.117 56.912 55.803 -0.013 0.000 0.847 108 Q CB -0.084 28.648 28.738 -0.010 0.000 0.903 108 Q HN 0.208 nan 8.270 nan 0.000 0.433 109 L N 0.667 121.880 121.223 -0.016 0.000 2.083 109 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 109 L C 2.088 178.943 176.870 -0.023 0.000 1.083 109 L CA 2.062 56.891 54.840 -0.020 0.000 0.752 109 L CB -0.782 41.269 42.059 -0.014 0.000 0.899 109 L HN 0.100 nan 8.230 nan 0.000 0.433 110 A N -1.107 121.702 122.820 -0.019 0.000 1.930 110 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 110 A C 2.241 179.809 177.584 -0.027 0.000 1.175 110 A CA 1.745 53.771 52.037 -0.019 0.000 0.627 110 A CB -1.011 17.982 19.000 -0.012 0.000 0.815 110 A HN 0.313 nan 8.150 nan 0.000 0.443 111 V N 0.046 119.943 119.914 -0.028 0.000 2.295 111 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 111 V C 2.640 178.696 176.094 -0.063 0.000 1.049 111 V CA 2.379 64.658 62.300 -0.036 0.000 1.024 111 V CB -0.849 30.956 31.823 -0.029 0.000 0.648 111 V HN 0.543 nan 8.190 nan 0.000 0.447 112 R N -0.097 120.362 120.500 -0.069 0.000 2.081 112 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 112 R C 2.670 178.901 176.300 -0.114 0.000 1.131 112 R CA 1.623 57.660 56.100 -0.106 0.000 0.960 112 R CB -0.636 29.617 30.300 -0.078 0.000 0.856 112 R HN 0.443 nan 8.270 nan 0.000 0.436 113 S N 0.093 115.751 115.700 -0.069 0.000 2.382 113 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 113 S C 1.955 176.523 174.600 -0.052 0.000 1.027 113 S CA 1.132 59.300 58.200 -0.053 0.000 0.991 113 S CB -0.096 63.086 63.200 -0.029 0.000 0.823 113 S HN 0.459 nan 8.310 nan 0.000 0.469 114 A N 0.947 123.737 122.820 -0.050 0.000 1.968 114 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 114 A C 2.013 179.568 177.584 -0.049 0.000 1.169 114 A CA 0.977 52.994 52.037 -0.032 0.000 0.638 114 A CB -0.647 18.340 19.000 -0.021 0.000 0.812 114 A HN 0.495 nan 8.150 nan 0.000 0.446 115 L N -0.092 121.059 121.223 -0.120 0.000 2.012 115 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 115 L C 2.844 179.540 176.870 -0.290 0.000 1.073 115 L CA 2.077 56.771 54.840 -0.244 0.000 0.748 115 L CB -1.099 40.691 42.059 -0.449 0.000 0.891 115 L HN 0.387 nan 8.230 nan 0.000 0.431 116 A N -1.000 121.681 122.820 -0.233 0.000 1.933 116 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 116 A C 2.355 179.963 177.584 0.040 0.000 1.175 116 A CA 1.622 53.614 52.037 -0.075 0.000 0.628 116 A CB -0.935 18.033 19.000 -0.053 0.000 0.814 116 A HN 0.464 nan 8.150 nan 0.000 0.444 117 A N -1.334 121.497 122.820 0.020 0.000 2.172 117 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 117 A C 2.095 179.721 177.584 0.071 0.000 1.154 117 A CA 1.899 53.963 52.037 0.045 0.000 0.701 117 A CB -0.958 18.061 19.000 0.032 0.000 0.789 117 A HN 0.400 nan 8.150 nan 0.000 0.465 118 T N -0.212 114.403 114.554 0.102 0.000 2.951 118 T HA 0.103 4.453 4.350 -0.000 0.000 0.268 118 T C 1.716 176.500 174.700 0.139 0.000 1.073 118 T CA 1.143 63.326 62.100 0.139 0.000 1.134 118 T CB -0.164 68.869 68.868 0.274 0.000 0.884 118 T HN 0.534 nan 8.240 nan 0.000 0.479 119 A N 0.886 123.819 122.820 0.188 0.000 2.302 119 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 119 A C 0.618 178.240 177.584 0.062 0.000 1.243 119 A CA -0.081 52.023 52.037 0.111 0.000 0.856 119 A CB 0.054 19.157 19.000 0.173 0.000 0.893 119 A HN 0.259 nan 8.150 nan 0.000 0.491 120 D N 0.149 120.589 120.400 0.066 0.000 2.464 120 D HA 0.518 5.158 4.640 -0.000 0.000 0.243 120 D C 1.122 177.473 176.300 0.084 0.000 1.104 120 D CA 0.335 54.374 54.000 0.064 0.000 0.883 120 D CB 1.273 42.111 40.800 0.063 0.000 1.050 120 D HN 0.070 nan 8.370 nan 0.000 0.524 121 A N 3.919 126.800 122.820 0.101 0.000 1.997 121 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 121 A C 1.668 179.381 177.584 0.214 0.000 1.172 121 A CA 1.455 53.610 52.037 0.197 0.000 0.645 121 A CB -0.055 19.066 19.000 0.201 0.000 0.813 121 A HN 0.559 nan 8.150 nan 0.000 0.454 122 D N -0.254 120.221 120.400 0.125 0.000 2.103 122 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 122 D C 2.039 178.404 176.300 0.108 0.000 0.978 122 D CA 0.913 54.972 54.000 0.098 0.000 0.829 122 D CB -0.293 40.543 40.800 0.060 0.000 0.981 122 D HN 0.452 nan 8.370 nan 0.000 0.464 123 L N 0.772 122.055 121.223 0.099 0.000 1.970 123 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 123 L C 2.644 179.595 176.870 0.135 0.000 1.071 123 L CA 0.853 55.749 54.840 0.093 0.000 0.751 123 L CB -0.449 41.655 42.059 0.075 0.000 0.889 123 L HN -0.072 nan 8.230 nan 0.000 0.432 124 V N 0.080 120.090 119.914 0.159 0.000 2.370 124 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 124 V C 2.625 178.943 176.094 0.373 0.000 1.068 124 V CA 1.960 64.388 62.300 0.212 0.000 1.061 124 V CB -0.997 30.865 31.823 0.066 0.000 0.656 124 V HN 0.545 nan 8.190 nan 0.000 0.455 125 A N -0.610 122.420 122.820 0.350 0.000 1.970 125 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 125 A C 1.995 179.661 177.584 0.138 0.000 1.170 125 A CA 1.487 53.677 52.037 0.254 0.000 0.645 125 A CB -0.399 18.650 19.000 0.082 0.000 0.816 125 A HN 0.534 nan 8.150 nan 0.000 0.447 126 D N -0.440 120.026 120.400 0.110 0.000 2.149 126 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 126 D C 1.983 178.315 176.300 0.054 0.000 0.972 126 D CA 0.975 55.013 54.000 0.063 0.000 0.835 126 D CB -0.345 40.486 40.800 0.052 0.000 0.966 126 D HN 0.461 nan 8.370 nan 0.000 0.476 127 R N -0.032 120.517 120.500 0.082 0.000 2.249 127 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 127 R C 1.202 177.472 176.300 -0.049 0.000 1.121 127 R CA 1.449 57.573 56.100 0.040 0.000 0.997 127 R CB 0.046 30.411 30.300 0.108 0.000 0.867 127 R HN 0.315 nan 8.270 nan 0.000 0.465 128 G N -1.386 107.409 108.800 -0.008 0.000 2.255 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.196 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.196 128 G C -0.447 174.433 174.900 -0.033 0.000 0.998 128 G CA 0.030 45.096 45.100 -0.058 0.000 0.656 128 G HN 0.514 nan 8.290 nan 0.000 0.490 129 H N 1.664 120.809 119.070 0.126 0.000 2.972 129 H HA 0.431 4.987 4.556 -0.000 0.000 0.343 129 H C 0.038 175.534 175.328 0.279 0.000 1.054 129 H CA 0.591 56.746 56.048 0.178 0.000 1.412 129 H CB 0.650 30.503 29.762 0.152 0.000 1.385 129 H HN 0.087 nan 8.280 nan 0.000 0.600 130 E N 3.774 124.183 120.200 0.348 0.000 2.134 130 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 130 E C -0.813 175.994 176.600 0.346 0.000 0.959 130 E CA -0.394 56.137 56.400 0.219 0.000 0.783 130 E CB 0.830 30.590 29.700 0.100 0.000 1.095 130 E HN 0.516 nan 8.360 nan 0.000 0.399 131 F N -0.776 119.187 119.950 0.021 0.000 2.744 131 F HA 0.401 4.928 4.527 -0.000 0.000 0.311 131 F C -1.040 174.761 175.800 0.001 0.000 1.144 131 F CA -1.007 56.995 58.000 0.003 0.000 0.938 131 F CB 1.423 40.412 39.000 -0.019 0.000 1.292 131 F HN -0.017 nan 8.300 nan 0.000 0.444 132 D N 2.602 123.036 120.400 0.058 0.000 2.517 132 D HA 0.248 4.888 4.640 -0.000 0.000 0.301 132 D C -0.855 175.490 176.300 0.076 0.000 1.202 132 D CA -0.075 53.908 54.000 -0.029 0.000 0.910 132 D CB 1.313 42.107 40.800 -0.010 0.000 1.021 132 D HN 0.638 nan 8.370 nan 0.000 0.499 133 R N 0.530 121.138 120.500 0.180 0.000 2.774 133 R HA 0.254 4.594 4.340 -0.000 0.000 0.272 133 R C -0.564 175.852 176.300 0.194 0.000 1.000 133 R CA -0.472 55.745 56.100 0.195 0.000 0.906 133 R CB 2.028 32.461 30.300 0.222 0.000 1.227 133 R HN -0.150 nan 8.270 nan 0.000 0.468 134 D N 0.562 121.037 120.400 0.126 0.000 2.431 134 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 134 D C -0.427 175.931 176.300 0.097 0.000 1.030 134 D CA 0.580 54.642 54.000 0.104 0.000 0.897 134 D CB 0.713 41.550 40.800 0.062 0.000 1.058 134 D HN 0.463 nan 8.370 nan 0.000 0.500 135 E N 0.644 120.889 120.200 0.074 0.000 2.318 135 E HA 0.512 4.862 4.350 -0.000 0.000 0.265 135 E C -0.667 175.933 176.600 -0.001 0.000 1.069 135 E CA -0.412 56.010 56.400 0.036 0.000 0.893 135 E CB 2.662 32.391 29.700 0.048 0.000 1.076 135 E HN -0.266 nan 8.360 nan 0.000 0.414 136 V N 2.513 122.401 119.914 -0.042 0.000 3.022 136 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 136 V C -2.461 173.572 176.094 -0.101 0.000 1.584 136 V CA -1.387 60.856 62.300 -0.095 0.000 0.974 136 V CB 2.351 34.106 31.823 -0.113 0.000 1.219 136 V HN 0.630 nan 8.190 nan 0.000 0.450 137 P HA 0.217 nan 4.420 nan 0.000 0.274 137 P C -0.624 176.611 177.300 -0.109 0.000 1.260 137 P CA 0.006 63.059 63.100 -0.077 0.000 0.793 137 P CB 0.835 32.575 31.700 0.066 0.000 1.048 138 V N 1.388 121.237 119.914 -0.108 0.000 2.385 138 V HA 0.107 4.227 4.120 -0.000 0.000 0.269 138 V C 0.657 176.715 176.094 -0.060 0.000 1.043 138 V CA -0.349 61.866 62.300 -0.142 0.000 0.906 138 V CB 0.953 32.627 31.823 -0.248 0.000 0.995 138 V HN 0.224 nan 8.190 nan 0.000 0.467 139 V N 6.231 126.139 119.914 -0.009 0.000 2.539 139 V HA 0.602 4.722 4.120 -0.000 0.000 0.292 139 V C 0.059 176.200 176.094 0.078 0.000 1.045 139 V CA -0.298 62.020 62.300 0.031 0.000 0.945 139 V CB 1.894 33.710 31.823 -0.013 0.000 0.993 139 V HN 0.608 nan 8.190 nan 0.000 0.464 140 V N 2.274 122.220 119.914 0.053 0.000 3.078 140 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 140 V C 0.028 176.180 176.094 0.097 0.000 1.138 140 V CA -0.762 61.581 62.300 0.072 0.000 1.007 140 V CB 2.729 34.529 31.823 -0.037 0.000 1.045 140 V HN 0.991 nan 8.190 nan 0.000 0.432 141 S N 0.323 116.094 115.700 0.119 0.000 2.568 141 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 141 S C 0.524 175.212 174.600 0.147 0.000 1.338 141 S CA -0.261 58.006 58.200 0.112 0.000 1.045 141 S CB 0.471 63.731 63.200 0.100 0.000 0.873 141 S HN 0.718 nan 8.310 nan 0.000 0.516 142 D N 1.001 121.473 120.400 0.120 0.000 2.389 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 142 D C 0.785 177.166 176.300 0.135 0.000 0.974 142 D CA 0.786 54.865 54.000 0.131 0.000 0.923 142 D CB -0.294 40.560 40.800 0.091 0.000 0.892 142 D HN 0.588 nan 8.370 nan 0.000 0.518 143 D N -0.535 119.943 120.400 0.130 0.000 2.310 143 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 143 D C 1.642 178.017 176.300 0.124 0.000 0.965 143 D CA 0.075 54.137 54.000 0.102 0.000 0.879 143 D CB -0.277 40.575 40.800 0.087 0.000 0.921 143 D HN 0.239 nan 8.370 nan 0.000 0.510 144 F N 2.135 122.112 119.950 0.046 0.000 2.161 144 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 144 F C 1.875 177.692 175.800 0.028 0.000 1.089 144 F CA 1.297 59.326 58.000 0.047 0.000 1.282 144 F CB -0.003 39.043 39.000 0.077 0.000 1.010 144 F HN -0.109 nan 8.300 nan 0.000 0.485 145 E N -0.289 119.917 120.200 0.010 0.000 2.463 145 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 145 E C 0.901 177.417 176.600 -0.139 0.000 1.045 145 E CA 0.875 57.222 56.400 -0.089 0.000 0.872 145 E CB -0.218 29.500 29.700 0.030 0.000 0.797 145 E HN 0.563 nan 8.360 nan 0.000 0.538 146 D N -0.155 120.168 120.400 -0.127 0.000 2.379 146 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 146 D C 0.719 176.935 176.300 -0.140 0.000 1.065 146 D CA 0.027 53.966 54.000 -0.102 0.000 0.848 146 D CB 0.558 41.331 40.800 -0.047 0.000 0.949 146 D HN 0.112 nan 8.370 nan 0.000 0.509 147 L N 0.588 121.671 121.223 -0.233 0.000 2.482 147 L HA 0.016 4.356 4.340 -0.000 0.000 0.273 147 L C 1.455 178.203 176.870 -0.203 0.000 1.228 147 L CA -0.079 54.627 54.840 -0.224 0.000 0.827 147 L CB 1.174 43.030 42.059 -0.338 0.000 1.099 147 L HN -0.190 nan 8.230 nan 0.000 0.494 148 V N -0.844 118.983 119.914 -0.144 0.000 3.305 148 V HA 0.106 4.226 4.120 -0.000 0.000 0.247 148 V C 0.303 176.334 176.094 -0.104 0.000 1.426 148 V CA 0.229 62.457 62.300 -0.119 0.000 1.162 148 V CB 0.599 32.373 31.823 -0.082 0.000 0.961 148 V HN 0.576 nan 8.190 nan 0.000 0.449 149 K N 0.939 121.286 120.400 -0.088 0.000 2.143 149 K HA 0.410 4.730 4.320 -0.000 0.000 0.272 149 K C 1.006 177.564 176.600 -0.070 0.000 1.001 149 K CA -0.095 56.152 56.287 -0.066 0.000 0.915 149 K CB 1.526 33.999 32.500 -0.044 0.000 1.047 149 K HN 0.075 nan 8.250 nan 0.000 0.458 150 T N 1.900 116.418 114.554 -0.060 0.000 2.708 150 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 150 T C 1.656 176.347 174.700 -0.016 0.000 1.037 150 T CA 1.263 63.333 62.100 -0.050 0.000 1.146 150 T CB 0.074 68.921 68.868 -0.036 0.000 0.865 150 T HN 0.449 nan 8.240 nan 0.000 0.435 151 Q N 0.926 120.720 119.800 -0.011 0.000 2.173 151 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 151 Q C 2.234 178.237 176.000 0.004 0.000 0.989 151 Q CA 1.444 57.247 55.803 -0.000 0.000 0.872 151 Q CB -0.312 28.421 28.738 -0.008 0.000 0.909 151 Q HN 0.672 nan 8.270 nan 0.000 0.420 152 E N -0.153 120.045 120.200 -0.003 0.000 2.106 152 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 152 E C 2.032 178.663 176.600 0.052 0.000 0.984 152 E CA 0.939 57.346 56.400 0.012 0.000 0.806 152 E CB 0.156 29.852 29.700 -0.007 0.000 0.750 152 E HN 0.111 nan 8.360 nan 0.000 0.458 153 V N 0.701 120.649 119.914 0.057 0.000 2.809 153 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 153 V C 2.148 178.342 176.094 0.167 0.000 1.080 153 V CA 0.862 63.255 62.300 0.155 0.000 1.102 153 V CB -0.093 31.795 31.823 0.110 0.000 0.705 153 V HN 0.123 nan 8.190 nan 0.000 0.475 154 V N -0.256 119.721 119.914 0.105 0.000 2.270 154 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 154 V C 2.555 178.658 176.094 0.015 0.000 1.043 154 V CA 2.271 64.626 62.300 0.092 0.000 1.014 154 V CB -0.671 31.165 31.823 0.022 0.000 0.645 154 V HN 0.551 nan 8.190 nan 0.000 0.447 155 S N 0.307 116.008 115.700 0.003 0.000 2.359 155 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 155 S C 1.936 176.555 174.600 0.032 0.000 1.039 155 S CA 2.013 60.210 58.200 -0.006 0.000 1.042 155 S CB -0.561 62.643 63.200 0.007 0.000 0.915 155 S HN 0.437 nan 8.310 nan 0.000 0.439 156 L N 1.937 123.206 121.223 0.076 0.000 2.043 156 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 156 L C 1.958 178.873 176.870 0.076 0.000 1.075 156 L CA 1.672 56.569 54.840 0.094 0.000 0.752 156 L CB -0.809 41.346 42.059 0.160 0.000 0.891 156 L HN 0.311 nan 8.230 nan 0.000 0.432 157 L N -0.835 120.459 121.223 0.117 0.000 2.083 157 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 157 L C 2.496 179.429 176.870 0.106 0.000 1.083 157 L CA 1.447 56.363 54.840 0.128 0.000 0.752 157 L CB -0.571 41.638 42.059 0.250 0.000 0.899 157 L HN 0.370 nan 8.230 nan 0.000 0.433 158 E N 0.132 120.370 120.200 0.063 0.000 2.152 158 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 158 E C 2.279 178.894 176.600 0.026 0.000 0.983 158 E CA 0.977 57.394 56.400 0.028 0.000 0.818 158 E CB -0.115 29.534 29.700 -0.085 0.000 0.758 158 E HN 0.485 nan 8.360 nan 0.000 0.467 159 A N 0.982 123.814 122.820 0.021 0.000 1.968 159 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 159 A C 1.975 179.562 177.584 0.005 0.000 1.169 159 A CA 0.776 52.827 52.037 0.023 0.000 0.638 159 A CB -0.259 18.762 19.000 0.035 0.000 0.812 159 A HN 0.135 nan 8.150 nan 0.000 0.446 160 L N -0.378 120.830 121.223 -0.025 0.000 2.611 160 L HA 0.060 4.400 4.340 -0.000 0.000 0.229 160 L C -0.339 176.501 176.870 -0.051 0.000 1.137 160 L CA -0.012 54.763 54.840 -0.108 0.000 0.901 160 L CB -0.289 41.656 42.059 -0.190 0.000 1.098 160 L HN 0.317 nan 8.230 nan 0.000 0.456 161 D N -0.401 120.008 120.400 0.015 0.000 2.723 161 D HA -0.160 4.480 4.640 -0.000 0.000 0.236 161 D C 0.800 177.155 176.300 0.091 0.000 1.138 161 D CA 0.611 54.644 54.000 0.055 0.000 0.676 161 D CB -1.208 39.621 40.800 0.048 0.000 1.069 161 D HN 0.178 nan 8.370 nan 0.000 0.430 162 V N -0.982 118.983 119.914 0.085 0.000 3.485 162 V HA -0.032 4.088 4.120 -0.000 0.000 0.280 162 V C 1.780 177.937 176.094 0.106 0.000 1.495 162 V CA 0.387 62.736 62.300 0.081 0.000 1.018 162 V CB 0.354 32.155 31.823 -0.036 0.000 0.818 162 V HN 0.296 nan 8.190 nan 0.000 0.436 163 H N 1.965 121.065 119.070 0.050 0.000 2.489 163 H HA -0.124 4.432 4.556 -0.000 0.000 0.295 163 H C 2.106 177.476 175.328 0.069 0.000 1.082 163 H CA 1.659 57.744 56.048 0.062 0.000 1.295 163 H CB 0.139 29.934 29.762 0.055 0.000 1.380 163 H HN 0.404 nan 8.280 nan 0.000 0.548 164 A N 0.030 122.897 122.820 0.078 0.000 1.978 164 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 164 A C 2.157 179.741 177.584 0.000 0.000 1.170 164 A CA 1.923 53.984 52.037 0.040 0.000 0.636 164 A CB -0.537 18.510 19.000 0.078 0.000 0.810 164 A HN 0.591 nan 8.150 nan 0.000 0.448 165 D N -0.267 120.150 120.400 0.028 0.000 2.144 165 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 165 D C 1.668 177.960 176.300 -0.013 0.000 0.978 165 D CA 1.055 55.092 54.000 0.060 0.000 0.833 165 D CB -0.183 40.681 40.800 0.107 0.000 0.961 165 D HN 0.500 nan 8.370 nan 0.000 0.470 166 I N 0.268 120.762 120.570 -0.126 0.000 2.546 166 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 166 I C 1.417 177.438 176.117 -0.159 0.000 1.163 166 I CA 0.696 61.901 61.300 -0.159 0.000 1.457 166 I CB -0.108 37.727 38.000 -0.276 0.000 1.092 166 I HN -0.046 nan 8.210 nan 0.000 0.434 167 D N 0.577 120.866 120.400 -0.186 0.000 2.178 167 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 167 D C 2.183 178.466 176.300 -0.028 0.000 0.974 167 D CA 0.837 54.789 54.000 -0.079 0.000 0.841 167 D CB -0.132 40.651 40.800 -0.029 0.000 0.953 167 D HN 0.224 nan 8.370 nan 0.000 0.478 168 R N 0.556 121.045 120.500 -0.019 0.000 2.062 168 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 168 R C 1.876 178.175 176.300 -0.002 0.000 1.136 168 R CA 1.370 57.469 56.100 -0.001 0.000 0.948 168 R CB -0.153 30.154 30.300 0.012 0.000 0.845 168 R HN 0.060 nan 8.270 nan 0.000 0.430 169 A N 0.410 123.230 122.820 -0.000 0.000 2.239 169 A HA -0.090 4.230 4.320 -0.000 0.000 0.209 169 A C 0.793 178.379 177.584 0.003 0.000 1.171 169 A CA 0.902 52.943 52.037 0.006 0.000 0.768 169 A CB -0.191 18.821 19.000 0.020 0.000 0.790 169 A HN 0.358 nan 8.150 nan 0.000 0.478 170 D N 0.991 121.389 120.400 -0.004 0.000 3.008 170 D HA 0.184 4.824 4.640 -0.000 0.000 0.242 170 D C -0.504 175.800 176.300 0.007 0.000 1.222 170 D CA 0.216 54.216 54.000 -0.000 0.000 0.883 170 D CB -0.493 40.306 40.800 -0.000 0.000 1.110 170 D HN 0.526 nan 8.370 nan 0.000 0.455 171 E N -0.191 120.016 120.200 0.011 0.000 2.313 171 E HA 0.169 4.519 4.350 -0.000 0.000 0.280 171 E C -0.598 176.023 176.600 0.035 0.000 0.898 171 E CA -0.655 55.758 56.400 0.022 0.000 0.803 171 E CB 1.345 31.057 29.700 0.021 0.000 1.286 171 E HN 0.165 nan 8.360 nan 0.000 0.401 172 T N 0.142 114.728 114.554 0.054 0.000 2.922 172 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 172 T C -0.072 174.710 174.700 0.136 0.000 1.005 172 T CA -0.836 61.327 62.100 0.105 0.000 1.061 172 T CB 1.769 70.712 68.868 0.125 0.000 1.007 172 T HN 0.294 nan 8.240 nan 0.000 0.502 173 K N 2.284 122.768 120.400 0.139 0.000 2.292 173 K HA 0.460 4.780 4.320 -0.000 0.000 0.257 173 K C -0.991 175.643 176.600 0.056 0.000 0.940 173 K CA -0.897 55.438 56.287 0.081 0.000 0.811 173 K CB 1.197 33.721 32.500 0.040 0.000 1.120 173 K HN 0.708 nan 8.250 nan 0.000 0.428 174 I N 5.364 125.921 120.570 -0.022 0.000 2.291 174 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 174 I C 0.156 176.201 176.117 -0.120 0.000 1.064 174 I CA -0.472 60.718 61.300 -0.184 0.000 1.269 174 I CB 0.865 38.742 38.000 -0.204 0.000 1.418 174 I HN 0.514 nan 8.210 nan 0.000 0.485 175 K N 4.438 124.767 120.400 -0.119 0.000 2.397 175 K HA 0.314 4.634 4.320 -0.000 0.000 0.265 175 K C 0.212 176.769 176.600 -0.073 0.000 0.982 175 K CA -0.284 55.958 56.287 -0.075 0.000 0.931 175 K CB 0.500 32.962 32.500 -0.063 0.000 0.943 175 K HN 0.653 nan 8.250 nan 0.000 0.501 176 A N 1.230 124.020 122.820 -0.049 0.000 2.304 176 A HA 0.685 5.005 4.320 -0.000 0.000 0.301 176 A C 0.330 177.890 177.584 -0.040 0.000 1.132 176 A CA 0.298 52.310 52.037 -0.042 0.000 0.819 176 A CB 0.500 19.482 19.000 -0.030 0.000 1.094 176 A HN 0.803 nan 8.150 nan 0.000 0.492 177 G N 0.310 109.087 108.800 -0.038 0.000 2.612 177 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 177 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 177 G C 0.068 174.944 174.900 -0.040 0.000 1.274 177 G CA -0.013 45.066 45.100 -0.035 0.000 0.849 177 G HN 0.798 nan 8.290 nan 0.000 0.595 178 Q N 0.091 119.870 119.800 -0.035 0.000 2.541 178 Q HA 0.054 4.394 4.340 -0.000 0.000 0.215 178 Q C 2.565 178.541 176.000 -0.041 0.000 0.977 178 Q CA 1.006 56.787 55.803 -0.036 0.000 0.934 178 Q CB -0.173 28.547 28.738 -0.030 0.000 0.988 178 Q HN 0.980 nan 8.270 nan 0.000 0.521 179 G N 0.760 109.534 108.800 -0.043 0.000 2.469 179 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 179 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 179 G C 1.371 176.244 174.900 -0.045 0.000 1.136 179 G CA 1.123 46.197 45.100 -0.043 0.000 0.759 179 G HN 0.423 nan 8.290 nan 0.000 0.562 180 S N 1.065 116.730 115.700 -0.059 0.000 2.389 180 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 180 S C 2.602 177.176 174.600 -0.045 0.000 1.052 180 S CA 2.034 60.193 58.200 -0.069 0.000 1.053 180 S CB -0.510 62.638 63.200 -0.087 0.000 0.886 180 S HN 0.719 nan 8.310 nan 0.000 0.456 181 A N 0.788 123.585 122.820 -0.037 0.000 2.121 181 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 181 A C 2.025 179.596 177.584 -0.022 0.000 1.154 181 A CA 0.824 52.845 52.037 -0.027 0.000 0.679 181 A CB -0.289 18.696 19.000 -0.025 0.000 0.795 181 A HN 0.676 nan 8.150 nan 0.000 0.458 182 R N -1.463 119.022 120.500 -0.025 0.000 2.507 182 R HA 0.310 4.650 4.340 -0.000 0.000 0.298 182 R C 0.954 177.246 176.300 -0.013 0.000 0.999 182 R CA 0.433 56.520 56.100 -0.022 0.000 1.082 182 R CB 0.203 30.482 30.300 -0.034 0.000 1.246 182 R HN 0.557 nan 8.270 nan 0.000 0.553 183 G N 1.973 110.769 108.800 -0.007 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 0.302 175.214 174.900 0.020 0.000 0.982 183 G CA -0.313 44.794 45.100 0.011 0.000 0.662 183 G HN 0.338 nan 8.290 nan 0.000 0.527 184 R N 0.093 120.592 120.500 -0.001 0.000 3.335 184 R HA 0.352 4.692 4.340 -0.000 0.000 0.337 184 R C 1.571 177.853 176.300 -0.030 0.000 1.283 184 R CA -0.011 56.090 56.100 0.003 0.000 1.246 184 R CB 0.470 30.765 30.300 -0.009 0.000 1.464 184 R HN 0.313 nan 8.270 nan 0.000 0.607 185 K N 0.397 120.766 120.400 -0.052 0.000 2.025 185 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 185 K C -0.123 176.269 176.600 -0.346 0.000 1.049 185 K CA 1.343 57.492 56.287 -0.231 0.000 0.933 185 K CB 0.208 32.511 32.500 -0.328 0.000 0.714 185 K HN 0.118 nan 8.250 nan 0.000 0.438 186 Y N -0.268 120.029 120.300 -0.005 0.000 2.545 186 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 186 Y C -0.017 175.881 175.900 -0.004 0.000 1.220 186 Y CA -0.836 57.262 58.100 -0.003 0.000 1.290 186 Y CB 1.235 39.694 38.460 -0.002 0.000 1.355 186 Y HN 0.052 nan 8.280 nan 0.000 0.516 187 R N 0.532 121.146 120.500 0.191 0.000 2.687 187 R HA 0.629 4.969 4.340 -0.000 0.000 0.265 187 R C -2.051 174.301 176.300 0.086 0.000 1.048 187 R CA -1.020 55.139 56.100 0.098 0.000 0.884 187 R CB 1.416 31.747 30.300 0.051 0.000 1.258 187 R HN 0.835 nan 8.270 nan 0.000 0.469 188 R N 1.221 121.753 120.500 0.054 0.000 2.710 188 R HA 0.637 4.977 4.340 -0.000 0.000 0.270 188 R C -2.750 173.563 176.300 0.022 0.000 1.021 188 R CA -2.009 54.114 56.100 0.039 0.000 0.889 188 R CB 1.466 31.787 30.300 0.035 0.000 1.243 188 R HN 0.530 nan 8.270 nan 0.000 0.464 189 P HA 0.083 nan 4.420 nan 0.000 0.268 189 P C -0.957 176.347 177.300 0.007 0.000 1.208 189 P CA -0.117 62.980 63.100 -0.005 0.000 0.777 189 P CB 0.630 32.321 31.700 -0.015 0.000 0.875 190 A N 1.775 124.596 122.820 0.001 0.000 2.301 190 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 190 A C 0.855 178.498 177.584 0.097 0.000 1.185 190 A CA 0.041 52.105 52.037 0.045 0.000 0.830 190 A CB 0.097 19.127 19.000 0.050 0.000 1.112 190 A HN 0.589 nan 8.150 nan 0.000 0.508 191 S N 3.090 118.865 115.700 0.125 0.000 4.213 191 S HA 0.583 5.053 4.470 -0.000 0.000 0.205 191 S C 0.311 174.972 174.600 0.101 0.000 1.008 191 S CA -0.403 57.900 58.200 0.172 0.000 1.742 191 S CB -0.608 62.651 63.200 0.098 0.000 0.754 191 S HN 0.557 nan 8.310 nan 0.000 0.715 192 I N 2.243 122.802 120.570 -0.019 0.000 2.529 192 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 192 I C -0.514 175.480 176.117 -0.206 0.000 1.082 192 I CA -0.494 60.656 61.300 -0.249 0.000 1.406 192 I CB 0.881 38.601 38.000 -0.467 0.000 1.405 192 I HN 0.412 nan 8.210 nan 0.000 0.548 193 L N 7.423 128.452 121.223 -0.322 0.000 2.282 193 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 193 L C -1.293 175.360 176.870 -0.361 0.000 1.033 193 L CA 0.273 54.999 54.840 -0.190 0.000 0.807 193 L CB 0.588 42.535 42.059 -0.187 0.000 1.209 193 L HN 0.238 nan 8.230 nan 0.000 0.423 194 F N 5.166 125.044 119.950 -0.119 0.000 2.375 194 F HA 0.484 5.011 4.527 -0.000 0.000 0.361 194 F C -0.133 175.591 175.800 -0.127 0.000 1.117 194 F CA -0.719 57.211 58.000 -0.117 0.000 1.037 194 F CB 1.596 40.618 39.000 0.036 0.000 1.192 194 F HN 0.125 nan 8.300 nan 0.000 0.452 195 V N 3.503 123.337 119.914 -0.134 0.000 2.350 195 V HA 0.435 4.555 4.120 -0.000 0.000 0.276 195 V C 0.300 176.400 176.094 0.009 0.000 1.028 195 V CA -0.547 61.659 62.300 -0.157 0.000 0.860 195 V CB 0.887 32.406 31.823 -0.506 0.000 0.990 195 V HN 0.902 nan 8.190 nan 0.000 0.453 196 T N 1.241 115.851 114.554 0.094 0.000 2.855 196 T HA 0.452 4.802 4.350 -0.000 0.000 0.275 196 T C 0.903 175.668 174.700 0.107 0.000 1.022 196 T CA 0.208 62.397 62.100 0.149 0.000 0.977 196 T CB 1.764 70.741 68.868 0.182 0.000 1.559 196 T HN 0.431 nan 8.240 nan 0.000 0.600 197 S N -1.366 114.395 115.700 0.103 0.000 2.830 197 S HA 0.136 4.606 4.470 -0.000 0.000 0.249 197 S C 1.056 175.691 174.600 0.058 0.000 1.084 197 S CA 0.124 58.372 58.200 0.081 0.000 0.852 197 S CB -0.228 63.023 63.200 0.086 0.000 0.802 197 S HN 0.640 nan 8.310 nan 0.000 0.481 198 D N 1.215 121.646 120.400 0.052 0.000 2.216 198 D HA 0.237 4.877 4.640 -0.000 0.000 0.208 198 D C 0.051 176.365 176.300 0.025 0.000 0.960 198 D CA 0.832 54.852 54.000 0.034 0.000 0.861 198 D CB 0.373 41.188 40.800 0.026 0.000 0.985 198 D HN 0.559 nan 8.370 nan 0.000 0.493 199 E N -0.209 120.006 120.200 0.025 0.000 2.375 199 E HA 0.308 4.658 4.350 -0.000 0.000 0.280 199 E C -2.787 173.823 176.600 0.018 0.000 0.972 199 E CA -1.767 54.641 56.400 0.013 0.000 0.782 199 E CB 2.553 32.252 29.700 -0.003 0.000 1.229 199 E HN -0.214 nan 8.360 nan 0.000 0.439 200 P HA -0.091 nan 4.420 nan 0.000 0.266 200 P C -0.379 176.917 177.300 -0.006 0.000 1.193 200 P CA 0.094 63.207 63.100 0.021 0.000 0.770 200 P CB 0.482 32.188 31.700 0.010 0.000 0.836 201 S N 1.649 117.351 115.700 0.002 0.000 2.429 201 S HA 0.037 4.507 4.470 -0.000 0.000 0.292 201 S C 1.111 175.629 174.600 -0.137 0.000 1.183 201 S CA -0.071 58.072 58.200 -0.095 0.000 1.088 201 S CB -0.814 62.335 63.200 -0.086 0.000 1.018 201 S HN 0.373 nan 8.310 nan 0.000 0.511 202 T N 5.039 119.513 114.554 -0.134 0.000 2.867 202 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 202 T C 2.052 176.664 174.700 -0.147 0.000 1.057 202 T CA 1.280 63.311 62.100 -0.115 0.000 1.136 202 T CB -0.305 68.506 68.868 -0.095 0.000 0.874 202 T HN 0.777 nan 8.240 nan 0.000 0.466 203 A N 0.823 123.518 122.820 -0.209 0.000 2.066 203 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 203 A C 2.377 179.820 177.584 -0.236 0.000 1.157 203 A CA 1.337 53.241 52.037 -0.220 0.000 0.670 203 A CB -0.494 18.335 19.000 -0.285 0.000 0.804 203 A HN 0.500 nan 8.150 nan 0.000 0.453 204 A N 0.198 122.826 122.820 -0.320 0.000 2.140 204 A HA 0.136 4.456 4.320 -0.000 0.000 0.209 204 A C 2.043 179.436 177.584 -0.319 0.000 1.181 204 A CA 0.703 52.461 52.037 -0.464 0.000 0.824 204 A CB -0.318 18.025 19.000 -1.095 0.000 0.879 204 A HN 0.605 nan 8.150 nan 0.000 0.480 205 R N 0.485 120.864 120.500 -0.202 0.000 2.113 205 R HA -0.234 4.106 4.340 -0.000 0.000 0.244 205 R C 1.430 177.697 176.300 -0.055 0.000 1.142 205 R CA 2.219 58.262 56.100 -0.095 0.000 0.953 205 R CB -0.816 29.446 30.300 -0.064 0.000 0.860 205 R HN 0.365 nan 8.270 nan 0.000 0.438 206 N N 0.303 118.967 118.700 -0.060 0.000 2.571 206 N HA 0.046 4.786 4.740 -0.000 0.000 0.189 206 N C -0.173 175.328 175.510 -0.015 0.000 1.154 206 N CA 0.137 53.167 53.050 -0.033 0.000 0.907 206 N CB -0.012 38.454 38.487 -0.035 0.000 0.977 206 N HN 0.205 nan 8.380 nan 0.000 0.449 207 L N 1.117 122.332 121.223 -0.013 0.000 2.499 207 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 207 L C 0.595 177.491 176.870 0.043 0.000 1.195 207 L CA -0.743 54.114 54.840 0.029 0.000 0.882 207 L CB 0.289 42.386 42.059 0.065 0.000 1.133 207 L HN 0.105 nan 8.230 nan 0.000 0.483 208 A N 3.471 126.309 122.820 0.031 0.000 2.558 208 A HA 0.262 4.582 4.320 -0.000 0.000 0.262 208 A C 1.412 179.019 177.584 0.039 0.000 1.049 208 A CA 0.739 52.789 52.037 0.022 0.000 0.804 208 A CB -0.734 18.270 19.000 0.007 0.000 0.957 208 A HN 1.213 nan 8.150 nan 0.000 0.520 209 G N 1.157 109.981 108.800 0.040 0.000 2.189 209 G HA2 0.092 4.052 3.960 -0.000 0.000 0.267 209 G HA3 0.092 4.052 3.960 -0.000 0.000 0.267 209 G C 0.616 175.566 174.900 0.084 0.000 0.975 209 G CA 0.721 45.854 45.100 0.054 0.000 0.644 209 G HN 2.278 nan 8.290 nan 0.000 0.537 210 A N -0.281 122.605 122.820 0.109 0.000 2.371 210 A HA 0.605 4.925 4.320 -0.000 0.000 0.257 210 A C -0.022 177.646 177.584 0.140 0.000 1.089 210 A CA 0.152 52.301 52.037 0.186 0.000 0.794 210 A CB 0.568 19.724 19.000 0.259 0.000 1.029 210 A HN 0.246 nan 8.150 nan 0.000 0.488 211 D N 0.368 120.872 120.400 0.174 0.000 2.780 211 D HA 0.458 5.098 4.640 -0.000 0.000 0.242 211 D C -0.882 175.514 176.300 0.160 0.000 1.135 211 D CA -0.040 54.028 54.000 0.113 0.000 0.859 211 D CB 2.103 42.941 40.800 0.064 0.000 1.530 211 D HN 0.507 nan 8.370 nan 0.000 0.493 212 V N -0.856 119.119 119.914 0.103 0.000 2.513 212 V HA 0.988 5.108 4.120 -0.000 0.000 0.299 212 V C -0.410 175.718 176.094 0.056 0.000 1.035 212 V CA -0.434 61.931 62.300 0.108 0.000 0.889 212 V CB 1.177 33.035 31.823 0.058 0.000 0.988 212 V HN 0.674 nan 8.190 nan 0.000 0.440 213 A N 3.248 126.096 122.820 0.045 0.000 2.524 213 A HA 0.953 5.273 4.320 -0.000 0.000 0.286 213 A C -0.239 177.354 177.584 0.013 0.000 1.203 213 A CA -0.706 51.337 52.037 0.010 0.000 0.736 213 A CB 1.964 20.947 19.000 -0.027 0.000 1.322 213 A HN 0.936 nan 8.150 nan 0.000 0.424 214 T N -0.127 114.431 114.554 0.008 0.000 2.876 214 T HA 0.537 4.887 4.350 -0.000 0.000 0.289 214 T C 1.221 175.934 174.700 0.021 0.000 1.014 214 T CA 0.335 62.449 62.100 0.023 0.000 0.986 214 T CB 1.600 70.484 68.868 0.027 0.000 1.021 214 T HN 1.299 nan 8.240 nan 0.000 0.458 215 A N 2.030 124.877 122.820 0.045 0.000 1.948 215 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 215 A C 2.355 179.974 177.584 0.058 0.000 1.177 215 A CA 2.469 54.550 52.037 0.073 0.000 0.636 215 A CB -0.894 18.177 19.000 0.118 0.000 0.815 215 A HN 0.891 nan 8.150 nan 0.000 0.449 216 S N 0.155 115.882 115.700 0.045 0.000 2.428 216 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 216 S C 1.239 175.854 174.600 0.024 0.000 1.014 216 S CA 1.162 59.383 58.200 0.035 0.000 0.957 216 S CB -0.276 62.942 63.200 0.030 0.000 0.784 216 S HN 0.852 nan 8.310 nan 0.000 0.499 217 E N 0.398 120.609 120.200 0.019 0.000 2.758 217 E HA 0.379 4.729 4.350 -0.000 0.000 0.215 217 E C -0.087 176.517 176.600 0.005 0.000 0.985 217 E CA -0.464 55.943 56.400 0.012 0.000 1.102 217 E CB 0.393 30.099 29.700 0.011 0.000 1.042 217 E HN 0.240 nan 8.360 nan 0.000 0.480 218 V N 2.747 122.663 119.914 0.003 0.000 2.585 218 V HA 0.100 4.220 4.120 -0.000 0.000 0.296 218 V C -0.495 175.593 176.094 -0.009 0.000 1.035 218 V CA 0.086 62.379 62.300 -0.012 0.000 1.084 218 V CB 0.131 31.934 31.823 -0.033 0.000 0.953 218 V HN 0.563 nan 8.190 nan 0.000 0.483 219 N N 3.424 122.117 118.700 -0.012 0.000 2.815 219 N HA 0.437 5.177 4.740 -0.000 0.000 0.315 219 N C 0.641 176.144 175.510 -0.012 0.000 1.320 219 N CA -0.092 52.953 53.050 -0.009 0.000 0.846 219 N CB 0.648 39.133 38.487 -0.004 0.000 1.344 219 N HN 0.402 nan 8.380 nan 0.000 0.593 220 T N -0.482 114.066 114.554 -0.009 0.000 2.746 220 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 220 T C 1.150 175.848 174.700 -0.004 0.000 1.039 220 T CA 1.420 63.515 62.100 -0.008 0.000 1.142 220 T CB -0.355 68.510 68.868 -0.006 0.000 0.866 220 T HN 0.485 nan 8.240 nan 0.000 0.444 221 E N 1.192 121.392 120.200 -0.001 0.000 2.031 221 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 221 E C 2.131 178.732 176.600 0.003 0.000 0.994 221 E CA 1.604 58.006 56.400 0.003 0.000 0.800 221 E CB -0.206 29.497 29.700 0.005 0.000 0.752 221 E HN 0.700 nan 8.360 nan 0.000 0.447 222 D N 0.546 120.943 120.400 -0.004 0.000 2.178 222 D HA -0.163 4.477 4.640 -0.000 0.000 0.202 222 D C 1.781 178.069 176.300 -0.020 0.000 0.974 222 D CA 0.525 54.520 54.000 -0.010 0.000 0.841 222 D CB -0.279 40.510 40.800 -0.018 0.000 0.953 222 D HN 0.064 nan 8.370 nan 0.000 0.478 223 L N 0.064 121.275 121.223 -0.021 0.000 2.109 223 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 223 L C 1.052 177.924 176.870 0.003 0.000 1.086 223 L CA 0.846 55.675 54.840 -0.019 0.000 0.760 223 L CB -0.661 41.389 42.059 -0.015 0.000 0.910 223 L HN 0.193 nan 8.230 nan 0.000 0.437 224 A N 0.042 122.867 122.820 0.010 0.000 3.216 224 A HA 0.499 4.819 4.320 -0.000 0.000 0.321 224 A C -2.483 175.114 177.584 0.022 0.000 1.042 224 A CA -1.033 51.018 52.037 0.023 0.000 0.838 224 A CB -0.203 18.807 19.000 0.017 0.000 1.136 224 A HN -0.048 nan 8.150 nan 0.000 0.483 225 P HA 0.108 nan 4.420 nan 0.000 0.262 225 P C 1.099 178.409 177.300 0.016 0.000 1.182 225 P CA 2.120 65.233 63.100 0.023 0.000 0.761 225 P CB 0.629 32.347 31.700 0.031 0.000 0.795 226 G N 2.997 111.804 108.800 0.011 0.000 2.168 226 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 226 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 226 G C 0.880 175.784 174.900 0.008 0.000 0.997 226 G CA 0.471 45.576 45.100 0.008 0.000 0.708 226 G HN 1.039 nan 8.290 nan 0.000 0.520 227 G N -1.701 107.105 108.800 0.010 0.000 2.179 227 G HA2 0.169 4.129 3.960 -0.000 0.000 0.260 227 G HA3 0.169 4.129 3.960 -0.000 0.000 0.260 227 G C 0.692 175.599 174.900 0.012 0.000 0.977 227 G CA 1.239 46.344 45.100 0.009 0.000 0.641 227 G HN 2.330 nan 8.290 nan 0.000 0.533 228 A N 0.977 123.807 122.820 0.015 0.000 2.302 228 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 228 A C -1.721 175.882 177.584 0.032 0.000 1.235 228 A CA -1.126 50.923 52.037 0.020 0.000 0.876 228 A CB 0.808 19.817 19.000 0.015 0.000 1.133 228 A HN 0.178 nan 8.150 nan 0.000 0.533 229 P HA 0.452 nan 4.420 nan 0.000 0.276 229 P C 0.595 177.930 177.300 0.060 0.000 1.244 229 P CA 0.890 64.013 63.100 0.038 0.000 0.801 229 P CB 0.863 32.580 31.700 0.027 0.000 1.006 230 G N 0.272 109.108 108.800 0.061 0.000 2.467 230 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 230 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 230 G C -0.182 174.775 174.900 0.097 0.000 1.127 230 G CA -0.618 44.527 45.100 0.075 0.000 0.924 230 G HN 0.687 nan 8.290 nan 0.000 0.499 231 R N 0.081 120.608 120.500 0.044 0.000 2.357 231 R HA 0.537 4.877 4.340 -0.000 0.000 0.296 231 R C 0.640 176.727 176.300 -0.356 0.000 1.052 231 R CA -1.014 55.070 56.100 -0.027 0.000 0.988 231 R CB 0.417 30.721 30.300 0.007 0.000 1.025 231 R HN 0.407 nan 8.270 nan 0.000 0.469 232 L N 4.912 125.568 121.223 -0.946 0.000 2.678 232 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 232 L C -0.889 175.651 176.870 -0.551 0.000 1.142 232 L CA 1.184 55.540 54.840 -0.807 0.000 0.961 232 L CB 0.174 41.621 42.059 -1.020 0.000 1.291 232 L HN 0.667 nan 8.230 nan 0.000 0.476 233 T N 3.626 117.959 114.554 -0.368 0.000 2.952 233 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 233 T C -0.677 173.841 174.700 -0.302 0.000 1.024 233 T CA -0.455 61.451 62.100 -0.323 0.000 1.029 233 T CB 2.060 70.845 68.868 -0.139 0.000 1.094 233 T HN 0.458 nan 8.240 nan 0.000 0.515 234 V N 2.359 122.041 119.914 -0.388 0.000 2.498 234 V HA 0.594 4.714 4.120 -0.000 0.000 0.283 234 V C -1.570 174.405 176.094 -0.199 0.000 1.015 234 V CA -0.768 61.354 62.300 -0.297 0.000 0.867 234 V CB -0.220 31.279 31.823 -0.539 0.000 1.025 234 V HN 0.703 nan 8.190 nan 0.000 0.441 235 F N 3.085 122.944 119.950 -0.151 0.000 2.348 235 F HA 0.704 5.231 4.527 0.000 0.000 0.308 235 F C 1.115 176.881 175.800 -0.057 0.000 1.175 235 F CA -0.247 57.717 58.000 -0.060 0.000 1.080 235 F CB 1.244 40.237 39.000 -0.011 0.000 1.341 235 F HN 0.434 nan 8.300 nan 0.000 0.518 236 T N -0.210 114.485 114.554 0.236 0.000 2.856 236 T HA 0.206 4.556 4.350 -0.000 0.000 0.283 236 T C 0.769 175.560 174.700 0.150 0.000 1.008 236 T CA -0.433 61.764 62.100 0.162 0.000 0.997 236 T CB 1.489 70.465 68.868 0.181 0.000 0.992 236 T HN 0.635 nan 8.240 nan 0.000 0.454 237 E N 2.551 122.815 120.200 0.106 0.000 2.132 237 E HA -0.195 4.155 4.350 -0.000 0.000 0.218 237 E C 1.876 178.521 176.600 0.076 0.000 1.058 237 E CA 2.711 59.154 56.400 0.071 0.000 0.882 237 E CB -0.490 29.247 29.700 0.061 0.000 0.774 237 E HN 0.519 nan 8.360 nan 0.000 0.467 238 S N -0.276 115.478 115.700 0.091 0.000 2.387 238 S HA 0.041 4.511 4.470 -0.000 0.000 0.226 238 S C 1.916 176.586 174.600 0.116 0.000 1.026 238 S CA 0.711 58.963 58.200 0.087 0.000 0.972 238 S CB -0.420 62.827 63.200 0.079 0.000 0.814 238 S HN 0.555 nan 8.310 nan 0.000 0.477 239 A N 2.048 124.962 122.820 0.156 0.000 1.851 239 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 239 A C 2.069 179.820 177.584 0.280 0.000 1.195 239 A CA 1.339 53.504 52.037 0.213 0.000 0.622 239 A CB -1.060 18.085 19.000 0.241 0.000 0.831 239 A HN 0.447 nan 8.150 nan 0.000 0.444 240 L N -0.916 120.473 121.223 0.276 0.000 2.089 240 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 240 L C 2.853 179.783 176.870 0.100 0.000 1.079 240 L CA 1.632 56.547 54.840 0.125 0.000 0.758 240 L CB -0.386 41.631 42.059 -0.070 0.000 0.891 240 L HN 0.490 nan 8.230 nan 0.000 0.433 241 A N -1.039 121.833 122.820 0.088 0.000 1.929 241 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 241 A C 2.076 179.712 177.584 0.085 0.000 1.176 241 A CA 1.286 53.363 52.037 0.068 0.000 0.628 241 A CB -0.330 18.700 19.000 0.049 0.000 0.816 241 A HN 0.489 nan 8.150 nan 0.000 0.444 242 E N -0.374 119.889 120.200 0.105 0.000 2.047 242 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 242 E C 1.962 178.624 176.600 0.103 0.000 0.987 242 E CA 1.126 57.582 56.400 0.094 0.000 0.799 242 E CB -0.225 29.532 29.700 0.095 0.000 0.752 242 E HN 0.312 nan 8.360 nan 0.000 0.449 243 V N 1.593 121.601 119.914 0.156 0.000 2.370 243 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 243 V C 2.347 178.498 176.094 0.095 0.000 1.068 243 V CA 1.895 64.291 62.300 0.160 0.000 1.061 243 V CB -0.774 31.238 31.823 0.315 0.000 0.656 243 V HN 0.355 nan 8.190 nan 0.000 0.455 244 A N -0.169 122.717 122.820 0.110 0.000 1.927 244 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 244 A C 1.928 179.536 177.584 0.040 0.000 1.185 244 A CA 2.224 54.309 52.037 0.080 0.000 0.639 244 A CB -0.457 18.589 19.000 0.077 0.000 0.820 244 A HN 0.724 nan 8.150 nan 0.000 0.451 245 E N -0.666 119.556 120.200 0.037 0.000 2.437 245 E HA 0.070 4.420 4.350 -0.000 0.000 0.189 245 E C 0.418 177.026 176.600 0.015 0.000 1.054 245 E CA -0.407 56.007 56.400 0.023 0.000 0.874 245 E CB 0.246 29.961 29.700 0.025 0.000 1.011 245 E HN 0.364 nan 8.360 nan 0.000 0.474 246 R N 0.000 120.506 120.500 0.011 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.101 56.100 0.002 0.000 0.921 246 R CB 0.000 30.303 30.300 0.005 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535