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 1m1k_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 0.000 176.261 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 0.995 120.756 119.800 -0.066 0.000 2.235 2 Q HA 0.833 5.173 4.340 -0.000 0.000 0.256 2 Q C -1.081 174.861 176.000 -0.098 0.000 0.951 2 Q CA -0.664 55.094 55.803 -0.075 0.000 0.890 2 Q CB 1.772 30.477 28.738 -0.055 0.000 1.279 2 Q HN 0.624 nan 8.270 nan 0.000 0.444 3 A N 1.304 124.059 122.820 -0.108 0.000 2.340 3 A HA 0.547 4.867 4.320 -0.000 0.000 0.297 3 A C -0.679 176.858 177.584 -0.078 0.000 1.195 3 A CA -0.820 51.145 52.037 -0.119 0.000 0.769 3 A CB 0.706 19.593 19.000 -0.189 0.000 1.163 3 A HN 0.641 nan 8.150 nan 0.000 0.472 4 T N 4.262 118.793 114.554 -0.040 0.000 2.775 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.287 4 T C 0.541 175.206 174.700 -0.058 0.000 0.909 4 T CA 0.512 62.569 62.100 -0.072 0.000 1.081 4 T CB -0.825 68.013 68.868 -0.050 0.000 0.891 4 T HN 0.459 nan 8.240 nan 0.000 0.544 5 I N 3.518 124.022 120.570 -0.109 0.000 2.692 5 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 5 I C -0.198 175.816 176.117 -0.171 0.000 1.159 5 I CA -0.197 61.076 61.300 -0.044 0.000 1.423 5 I CB 0.351 38.323 38.000 -0.047 0.000 1.380 5 I HN 0.500 nan 8.210 nan 0.000 0.580 6 Y N 3.518 123.807 120.300 -0.018 0.000 2.468 6 Y HA 0.269 4.819 4.550 -0.000 0.000 0.342 6 Y C 0.213 176.122 175.900 0.013 0.000 1.021 6 Y CA -1.082 57.015 58.100 -0.005 0.000 1.079 6 Y CB 1.240 39.693 38.460 -0.011 0.000 1.226 6 Y HN 0.550 nan 8.280 nan 0.000 0.460 7 D N 1.322 121.807 120.400 0.142 0.000 2.387 7 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 7 D C 0.495 176.880 176.300 0.142 0.000 1.081 7 D CA -0.490 53.576 54.000 0.111 0.000 0.994 7 D CB 1.184 42.020 40.800 0.060 0.000 1.127 7 D HN 0.608 nan 8.370 nan 0.000 0.513 8 L N -0.107 121.191 121.223 0.125 0.000 2.784 8 L HA -0.064 4.276 4.340 -0.000 0.000 0.247 8 L C 0.563 177.496 176.870 0.106 0.000 1.162 8 L CA 0.686 55.605 54.840 0.132 0.000 0.881 8 L CB -0.530 41.600 42.059 0.119 0.000 1.032 8 L HN 0.305 nan 8.230 nan 0.000 0.446 9 D N -0.291 120.169 120.400 0.101 0.000 2.449 9 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 9 D C 1.575 177.937 176.300 0.103 0.000 1.094 9 D CA 0.984 55.034 54.000 0.083 0.000 0.846 9 D CB 1.236 42.073 40.800 0.063 0.000 1.003 9 D HN 0.299 nan 8.370 nan 0.000 0.504 10 G N 1.408 110.300 108.800 0.154 0.000 2.144 10 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 10 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 10 G C 0.021 175.112 174.900 0.318 0.000 0.988 10 G CA -0.466 44.766 45.100 0.221 0.000 0.659 10 G HN 0.141 nan 8.290 nan 0.000 0.522 11 N N 1.436 120.247 118.700 0.187 0.000 2.443 11 N HA 0.510 5.250 4.740 -0.000 0.000 0.295 11 N C 0.668 176.116 175.510 -0.105 0.000 1.076 11 N CA 0.403 53.496 53.050 0.072 0.000 0.919 11 N CB 1.350 39.855 38.487 0.031 0.000 1.176 11 N HN 0.504 nan 8.380 nan 0.000 0.487 12 T N -1.688 112.704 114.554 -0.269 0.000 2.946 12 T HA -0.013 4.337 4.350 -0.000 0.000 0.311 12 T C 0.107 174.657 174.700 -0.250 0.000 1.063 12 T CA -0.129 61.687 62.100 -0.473 0.000 1.139 12 T CB 0.681 69.345 68.868 -0.341 0.000 0.994 12 T HN 0.498 nan 8.240 nan 0.000 0.547 13 D N 1.845 122.098 120.400 -0.244 0.000 2.846 13 D HA 0.383 5.023 4.640 -0.000 0.000 0.279 13 D C 0.689 176.922 176.300 -0.111 0.000 1.222 13 D CA 0.380 54.304 54.000 -0.127 0.000 0.769 13 D CB -0.033 40.721 40.800 -0.078 0.000 1.299 13 D HN 1.226 nan 8.370 nan 0.000 0.537 14 G N 1.980 110.712 108.800 -0.114 0.000 2.615 14 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 14 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 14 G C -0.745 174.093 174.900 -0.103 0.000 1.339 14 G CA 0.002 45.049 45.100 -0.088 0.000 0.884 14 G HN 0.603 nan 8.290 nan 0.000 0.559 15 E N -2.596 117.557 120.200 -0.077 0.000 2.401 15 E HA 0.574 4.924 4.350 -0.000 0.000 0.283 15 E C -1.051 175.511 176.600 -0.064 0.000 1.053 15 E CA -1.109 55.244 56.400 -0.077 0.000 0.842 15 E CB 1.456 31.108 29.700 -0.080 0.000 1.222 15 E HN 1.024 nan 8.360 nan 0.000 0.429 16 V N 0.693 120.564 119.914 -0.071 0.000 3.103 16 V HA 0.364 4.484 4.120 -0.000 0.000 0.318 16 V C -0.457 175.586 176.094 -0.085 0.000 1.114 16 V CA -0.990 61.269 62.300 -0.069 0.000 1.020 16 V CB 1.807 33.590 31.823 -0.067 0.000 1.085 16 V HN 0.716 nan 8.190 nan 0.000 0.446 17 D N 1.929 122.284 120.400 -0.075 0.000 2.348 17 D HA 0.256 4.896 4.640 -0.000 0.000 0.253 17 D C -0.268 175.962 176.300 -0.117 0.000 1.161 17 D CA -0.220 53.733 54.000 -0.079 0.000 0.876 17 D CB 1.703 42.473 40.800 -0.051 0.000 1.160 17 D HN 0.285 nan 8.370 nan 0.000 0.459 18 L N 5.855 126.986 121.223 -0.154 0.000 2.456 18 L HA 0.172 4.512 4.340 -0.000 0.000 0.277 18 L C -1.987 174.812 176.870 -0.120 0.000 1.124 18 L CA -1.127 53.560 54.840 -0.254 0.000 0.880 18 L CB 0.024 41.908 42.059 -0.292 0.000 1.192 18 L HN 0.168 nan 8.230 nan 0.000 0.463 19 P HA -0.040 nan 4.420 nan 0.000 0.267 19 P C -0.081 177.302 177.300 0.138 0.000 1.195 19 P CA -0.065 63.074 63.100 0.065 0.000 0.773 19 P CB 0.690 32.460 31.700 0.117 0.000 0.837 20 D N 0.828 121.278 120.400 0.083 0.000 2.158 20 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 20 D C 1.811 178.156 176.300 0.075 0.000 0.995 20 D CA 1.629 55.669 54.000 0.067 0.000 0.846 20 D CB -0.762 40.058 40.800 0.033 0.000 0.941 20 D HN 0.301 nan 8.370 nan 0.000 0.456 21 V N -1.145 118.803 119.914 0.058 0.000 2.546 21 V HA -0.245 3.875 4.120 -0.000 0.000 0.254 21 V C 1.891 177.919 176.094 -0.110 0.000 1.076 21 V CA 1.327 63.598 62.300 -0.048 0.000 1.087 21 V CB -1.322 30.424 31.823 -0.129 0.000 0.674 21 V HN -0.025 nan 8.190 nan 0.000 0.470 22 F N 1.002 120.918 119.950 -0.056 0.000 2.805 22 F HA 0.195 4.722 4.527 -0.000 0.000 0.301 22 F C 2.121 177.897 175.800 -0.041 0.000 1.196 22 F CA 0.917 58.880 58.000 -0.061 0.000 1.439 22 F CB -0.460 38.478 39.000 -0.104 0.000 1.117 22 F HN 0.289 nan 8.300 nan 0.000 0.581 23 E N -1.379 118.875 120.200 0.089 0.000 2.511 23 E HA 0.066 4.416 4.350 -0.000 0.000 0.209 23 E C 0.486 177.096 176.600 0.016 0.000 0.986 23 E CA -0.020 56.411 56.400 0.052 0.000 0.974 23 E CB 0.389 30.116 29.700 0.045 0.000 1.030 23 E HN 0.026 nan 8.360 nan 0.000 0.490 24 T N 4.642 119.189 114.554 -0.011 0.000 2.866 24 T HA 0.010 4.360 4.350 -0.000 0.000 0.293 24 T C -2.290 172.401 174.700 -0.015 0.000 1.005 24 T CA -0.683 61.403 62.100 -0.024 0.000 1.162 24 T CB 0.354 69.189 68.868 -0.054 0.000 0.968 24 T HN 0.049 nan 8.240 nan 0.000 0.530 25 P HA 0.072 nan 4.420 nan 0.000 0.264 25 P C -0.276 177.020 177.300 -0.006 0.000 1.193 25 P CA -0.272 62.827 63.100 -0.003 0.000 0.763 25 P CB 0.343 32.042 31.700 -0.001 0.000 0.810 26 V N 5.364 125.277 119.914 -0.001 0.000 2.450 26 V HA -0.012 4.108 4.120 -0.000 0.000 0.281 26 V C 1.258 177.351 176.094 -0.001 0.000 1.019 26 V CA 0.620 62.919 62.300 -0.001 0.000 1.062 26 V CB -0.607 31.221 31.823 0.008 0.000 0.979 26 V HN 0.483 nan 8.190 nan 0.000 0.477 27 R N 3.799 124.297 120.500 -0.005 0.000 2.396 27 R HA 0.268 4.608 4.340 -0.000 0.000 0.292 27 R C 1.353 177.652 176.300 -0.002 0.000 1.240 27 R CA 0.359 56.457 56.100 -0.003 0.000 1.270 27 R CB 0.620 30.916 30.300 -0.006 0.000 1.108 27 R HN 0.818 nan 8.270 nan 0.000 0.573 28 S N 1.416 117.118 115.700 0.002 0.000 2.419 28 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 28 S C 1.338 175.940 174.600 0.002 0.000 1.016 28 S CA 1.300 59.502 58.200 0.003 0.000 0.974 28 S CB -0.225 62.980 63.200 0.007 0.000 0.786 28 S HN 0.715 nan 8.310 nan 0.000 0.492 29 D N 2.503 122.904 120.400 0.001 0.000 2.084 29 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 29 D C 2.113 178.412 176.300 -0.001 0.000 0.985 29 D CA 1.050 55.051 54.000 0.001 0.000 0.826 29 D CB -0.696 40.104 40.800 0.000 0.000 0.978 29 D HN 0.483 nan 8.370 nan 0.000 0.456 30 L N 0.285 121.507 121.223 -0.002 0.000 2.131 30 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 30 L C 2.879 179.746 176.870 -0.004 0.000 1.092 30 L CA 0.602 55.440 54.840 -0.004 0.000 0.759 30 L CB -0.367 41.688 42.059 -0.006 0.000 0.903 30 L HN 0.007 nan 8.230 nan 0.000 0.435 31 I N 0.067 120.635 120.570 -0.004 0.000 2.142 31 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 31 I C 2.714 178.830 176.117 -0.001 0.000 1.078 31 I CA 1.561 62.859 61.300 -0.003 0.000 1.343 31 I CB -1.023 36.976 38.000 -0.002 0.000 1.046 31 I HN 0.273 nan 8.210 nan 0.000 0.405 32 G N 0.858 109.659 108.800 0.001 0.000 2.469 32 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 32 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 32 G C 1.709 176.610 174.900 0.001 0.000 1.150 32 G CA 1.149 46.251 45.100 0.002 0.000 0.763 32 G HN 0.323 nan 8.290 nan 0.000 0.561 33 K N 0.469 120.870 120.400 0.001 0.000 2.009 33 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 33 K C 2.867 179.468 176.600 0.001 0.000 1.049 33 K CA 1.408 57.696 56.287 0.001 0.000 0.929 33 K CB -0.376 32.124 32.500 -0.000 0.000 0.714 33 K HN 0.217 nan 8.250 nan 0.000 0.440 34 A N 0.433 123.253 122.820 -0.000 0.000 1.940 34 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 34 A C 2.212 179.797 177.584 0.001 0.000 1.176 34 A CA 1.766 53.803 52.037 -0.000 0.000 0.631 34 A CB -0.559 18.439 19.000 -0.003 0.000 0.814 34 A HN 0.206 nan 8.150 nan 0.000 0.446 35 V N -0.606 119.309 119.914 0.002 0.000 2.453 35 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 35 V C 2.557 178.654 176.094 0.004 0.000 1.048 35 V CA 1.985 64.287 62.300 0.003 0.000 1.049 35 V CB -0.746 31.079 31.823 0.004 0.000 0.672 35 V HN 0.542 nan 8.190 nan 0.000 0.457 36 R N -0.015 120.488 120.500 0.004 0.000 2.083 36 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 36 R C 2.411 178.715 176.300 0.006 0.000 1.137 36 R CA 1.675 57.778 56.100 0.005 0.000 0.951 36 R CB -0.508 29.795 30.300 0.005 0.000 0.851 36 R HN 0.531 nan 8.270 nan 0.000 0.434 37 A N 0.671 123.494 122.820 0.005 0.000 1.858 37 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 37 A C 2.335 179.923 177.584 0.007 0.000 1.190 37 A CA 1.844 53.885 52.037 0.006 0.000 0.617 37 A CB -0.923 18.079 19.000 0.004 0.000 0.827 37 A HN 0.477 nan 8.150 nan 0.000 0.443 38 A N -0.900 121.924 122.820 0.006 0.000 1.908 38 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 38 A C 2.141 179.730 177.584 0.008 0.000 1.181 38 A CA 1.855 53.897 52.037 0.007 0.000 0.627 38 A CB -0.649 18.354 19.000 0.006 0.000 0.818 38 A HN 0.674 nan 8.150 nan 0.000 0.445 39 Q N -1.001 118.804 119.800 0.008 0.000 2.119 39 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 39 Q C 2.412 178.419 176.000 0.012 0.000 0.972 39 Q CA 1.248 57.056 55.803 0.009 0.000 0.847 39 Q CB -0.314 28.428 28.738 0.008 0.000 0.903 39 Q HN 0.712 nan 8.270 nan 0.000 0.433 40 A N 1.397 124.225 122.820 0.013 0.000 1.897 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 40 A C 1.661 179.256 177.584 0.020 0.000 1.181 40 A CA 1.083 53.130 52.037 0.018 0.000 0.620 40 A CB -0.389 18.622 19.000 0.017 0.000 0.821 40 A HN 0.291 nan 8.150 nan 0.000 0.443 41 N N 0.298 119.007 118.700 0.016 0.000 2.513 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 41 N C 1.368 176.888 175.510 0.017 0.000 1.056 41 N CA 1.484 54.543 53.050 0.015 0.000 0.907 41 N CB -0.290 38.204 38.487 0.012 0.000 0.954 41 N HN 0.806 nan 8.380 nan 0.000 0.445 42 R N -0.641 119.869 120.500 0.016 0.000 2.397 42 R HA 0.273 4.613 4.340 -0.000 0.000 0.241 42 R C -0.088 176.223 176.300 0.018 0.000 0.914 42 R CA -0.365 55.744 56.100 0.015 0.000 1.071 42 R CB 0.241 30.548 30.300 0.012 0.000 1.116 42 R HN -0.253 nan 8.270 nan 0.000 0.524 43 K N 2.252 122.666 120.400 0.024 0.000 2.298 43 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 43 K C -0.343 176.285 176.600 0.047 0.000 1.032 43 K CA 0.042 56.347 56.287 0.030 0.000 0.958 43 K CB 0.973 33.498 32.500 0.043 0.000 0.978 43 K HN 0.197 nan 8.250 nan 0.000 0.472 44 Q N 1.287 121.115 119.800 0.047 0.000 2.259 44 Q HA 0.161 4.501 4.340 -0.000 0.000 0.246 44 Q C -0.653 175.434 176.000 0.145 0.000 0.920 44 Q CA -0.700 55.144 55.803 0.068 0.000 0.895 44 Q CB 0.976 29.741 28.738 0.044 0.000 1.220 44 Q HN 0.436 nan 8.270 nan 0.000 0.439 45 D N 1.438 121.918 120.400 0.133 0.000 2.351 45 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 45 D C -0.786 175.652 176.300 0.231 0.000 1.137 45 D CA 0.464 54.556 54.000 0.154 0.000 0.879 45 D CB 0.366 41.203 40.800 0.062 0.000 1.181 45 D HN 0.359 nan 8.370 nan 0.000 0.448 46 Y N -0.408 119.894 120.300 0.004 0.000 2.876 46 Y HA 0.815 5.365 4.550 -0.000 0.000 0.317 46 Y C -0.011 175.892 175.900 0.005 0.000 1.369 46 Y CA -1.243 56.860 58.100 0.005 0.000 1.101 46 Y CB 1.348 39.812 38.460 0.006 0.000 1.346 46 Y HN 0.481 nan 8.280 nan 0.000 0.505 47 G N 0.243 109.049 108.800 0.009 0.000 2.352 47 G HA2 0.403 4.363 3.960 -0.000 0.000 0.303 47 G HA3 0.403 4.363 3.960 -0.000 0.000 0.303 47 G C -1.424 173.487 174.900 0.018 0.000 1.593 47 G CA -0.598 44.440 45.100 -0.102 0.000 0.963 47 G HN 1.155 nan 8.290 nan 0.000 0.685 48 S N 0.474 116.178 115.700 0.007 0.000 2.614 48 S HA 0.516 4.986 4.470 -0.000 0.000 0.265 48 S C 0.222 174.830 174.600 0.013 0.000 1.303 48 S CA -0.318 57.898 58.200 0.026 0.000 1.000 48 S CB 1.594 64.807 63.200 0.021 0.000 0.935 48 S HN 0.815 nan 8.310 nan 0.000 0.551 49 D N 0.829 121.246 120.400 0.028 0.000 2.493 49 D HA -0.032 4.608 4.640 -0.000 0.000 0.240 49 D C 1.169 177.475 176.300 0.011 0.000 1.142 49 D CA 0.104 54.126 54.000 0.037 0.000 0.872 49 D CB 0.584 41.421 40.800 0.061 0.000 1.173 49 D HN 0.576 nan 8.370 nan 0.000 0.467 50 E N 3.308 123.498 120.200 -0.018 0.000 2.147 50 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 50 E C 1.062 177.523 176.600 -0.231 0.000 1.005 50 E CA 1.363 57.677 56.400 -0.143 0.000 0.810 50 E CB -0.208 29.364 29.700 -0.213 0.000 0.736 50 E HN 0.690 nan 8.360 nan 0.000 0.460 51 Y N 0.081 120.379 120.300 -0.004 0.000 2.524 51 Y HA 0.320 4.870 4.550 -0.000 0.000 0.266 51 Y C 0.763 176.660 175.900 -0.005 0.000 1.180 51 Y CA -0.340 57.757 58.100 -0.005 0.000 1.244 51 Y CB 0.473 38.930 38.460 -0.004 0.000 1.125 51 Y HN -0.128 nan 8.280 nan 0.000 0.524 52 A N 0.353 123.236 122.820 0.105 0.000 2.524 52 A HA 0.393 4.713 4.320 -0.000 0.000 0.250 52 A C 1.590 179.205 177.584 0.052 0.000 1.078 52 A CA 0.933 53.012 52.037 0.070 0.000 0.761 52 A CB -0.745 18.280 19.000 0.041 0.000 1.012 52 A HN 0.890 nan 8.150 nan 0.000 0.500 53 G N 1.273 110.103 108.800 0.051 0.000 2.205 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 53 G C 0.614 175.541 174.900 0.045 0.000 0.980 53 G CA 0.609 45.730 45.100 0.035 0.000 0.632 53 G HN 0.836 nan 8.290 nan 0.000 0.533 54 L N -0.485 120.787 121.223 0.082 0.000 2.616 54 L HA 0.300 4.640 4.340 -0.000 0.000 0.229 54 L C 1.684 178.609 176.870 0.092 0.000 1.110 54 L CA -0.204 54.697 54.840 0.102 0.000 0.884 54 L CB 0.215 42.380 42.059 0.177 0.000 1.115 54 L HN 0.052 nan 8.230 nan 0.000 0.481 55 R N 0.807 121.348 120.500 0.068 0.000 3.641 55 R HA 0.130 4.470 4.340 -0.000 0.000 0.189 55 R C -0.134 176.169 176.300 0.005 0.000 1.706 55 R CA 0.219 56.329 56.100 0.017 0.000 1.311 55 R CB -0.236 30.064 30.300 0.001 0.000 1.330 55 R HN -0.033 nan 8.270 nan 0.000 0.727 56 T N -0.568 113.989 114.554 0.005 0.000 2.893 56 T HA 0.292 4.642 4.350 -0.000 0.000 0.337 56 T C -2.481 172.213 174.700 -0.011 0.000 1.587 56 T CA -1.179 60.919 62.100 -0.004 0.000 1.066 56 T CB 1.625 70.493 68.868 0.001 0.000 1.414 56 T HN 0.202 nan 8.240 nan 0.000 0.488 57 P HA 0.423 nan 4.420 nan 0.000 0.272 57 P C 0.313 177.584 177.300 -0.049 0.000 1.408 57 P CA -0.159 62.922 63.100 -0.032 0.000 0.996 57 P CB -0.172 31.507 31.700 -0.035 0.000 1.481 58 A N 0.985 123.780 122.820 -0.042 0.000 2.616 58 A HA -0.014 4.306 4.320 -0.000 0.000 0.234 58 A C 0.333 177.866 177.584 -0.085 0.000 1.024 58 A CA 0.813 52.815 52.037 -0.059 0.000 0.758 58 A CB -0.136 18.847 19.000 -0.029 0.000 0.939 58 A HN 0.296 nan 8.150 nan 0.000 0.510 59 E N 0.537 120.647 120.200 -0.150 0.000 2.393 59 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 59 E C -0.908 175.557 176.600 -0.225 0.000 0.918 59 E CA -0.736 55.558 56.400 -0.176 0.000 0.773 59 E CB 2.050 31.621 29.700 -0.215 0.000 1.275 59 E HN 0.618 nan 8.360 nan 0.000 0.451 60 S N 0.718 116.326 115.700 -0.153 0.000 2.499 60 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 60 S C 0.278 174.809 174.600 -0.114 0.000 1.219 60 S CA -0.440 57.714 58.200 -0.076 0.000 1.062 60 S CB 0.143 63.333 63.200 -0.018 0.000 0.978 60 S HN 0.470 nan 8.310 nan 0.000 0.489 61 F N 4.100 124.026 119.950 -0.039 0.000 2.502 61 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 61 F C 1.954 177.688 175.800 -0.111 0.000 1.111 61 F CA 0.896 58.867 58.000 -0.049 0.000 1.445 61 F CB -0.637 38.353 39.000 -0.016 0.000 1.081 61 F HN 1.001 nan 8.300 nan 0.000 0.558 62 G N -0.127 108.646 108.800 -0.045 0.000 2.642 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 62 G C -0.073 174.730 174.900 -0.162 0.000 1.338 62 G CA -0.552 44.288 45.100 -0.434 0.000 0.883 62 G HN 0.236 nan 8.290 nan 0.000 0.570 63 S N 0.001 115.665 115.700 -0.060 0.000 2.589 63 S HA 0.533 5.003 4.470 -0.000 0.000 0.265 63 S C 1.514 176.169 174.600 0.091 0.000 1.342 63 S CA 1.429 59.744 58.200 0.193 0.000 1.005 63 S CB 1.112 64.422 63.200 0.183 0.000 0.909 63 S HN 2.629 nan 8.310 nan 0.000 0.555 64 G N 0.996 109.841 108.800 0.076 0.000 2.428 64 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.199 64 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.199 64 G C 0.365 175.267 174.900 0.003 0.000 1.005 64 G CA -0.061 45.059 45.100 0.034 0.000 0.671 64 G HN 0.742 nan 8.290 nan 0.000 0.485 65 R N 0.412 120.906 120.500 -0.010 0.000 2.659 65 R HA 0.528 4.868 4.340 -0.000 0.000 0.418 65 R C 1.286 177.562 176.300 -0.041 0.000 1.076 65 R CA 0.462 56.528 56.100 -0.056 0.000 1.093 65 R CB 0.315 30.526 30.300 -0.149 0.000 1.400 65 R HN 1.467 nan 8.270 nan 0.000 0.583 66 G N 1.246 110.042 108.800 -0.007 0.000 2.283 66 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.280 66 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.280 66 G C -0.267 174.630 174.900 -0.005 0.000 1.029 66 G CA 0.724 45.820 45.100 -0.006 0.000 0.840 66 G HN 0.529 nan 8.290 nan 0.000 0.505 67 Q N -0.843 118.966 119.800 0.015 0.000 2.348 67 Q HA 0.756 5.096 4.340 -0.000 0.000 0.271 67 Q C 0.423 176.469 176.000 0.076 0.000 1.067 67 Q CA -0.104 55.716 55.803 0.029 0.000 0.839 67 Q CB 1.653 30.397 28.738 0.010 0.000 1.354 67 Q HN 0.864 nan 8.270 nan 0.000 0.447 68 A N 1.410 124.264 122.820 0.057 0.000 2.425 68 A HA 0.127 4.447 4.320 -0.000 0.000 0.242 68 A C -0.845 176.844 177.584 0.175 0.000 1.077 68 A CA 0.026 52.089 52.037 0.043 0.000 0.781 68 A CB -0.006 19.006 19.000 0.020 0.000 1.020 68 A HN 0.883 nan 8.150 nan 0.000 0.494 69 H N 0.756 119.854 119.070 0.046 0.000 3.198 69 H HA 0.333 4.889 4.556 -0.000 0.000 0.255 69 H C -0.779 174.578 175.328 0.050 0.000 1.729 69 H CA -0.430 55.653 56.048 0.057 0.000 1.495 69 H CB -0.229 29.557 29.762 0.040 0.000 1.807 69 H HN 0.270 nan 8.280 nan 0.000 0.554 70 V N 3.879 123.898 119.914 0.175 0.000 2.540 70 V HA 0.200 4.320 4.120 -0.000 0.000 0.302 70 V C -2.136 174.015 176.094 0.094 0.000 1.035 70 V CA -2.382 59.984 62.300 0.109 0.000 0.873 70 V CB 2.097 33.972 31.823 0.087 0.000 0.992 70 V HN 0.460 nan 8.190 nan 0.000 0.428 71 P HA 0.219 nan 4.420 nan 0.000 0.263 71 P C -0.753 176.560 177.300 0.023 0.000 1.195 71 P CA 0.264 63.368 63.100 0.006 0.000 0.762 71 P CB 0.305 32.002 31.700 -0.004 0.000 0.799 72 K N 2.579 122.981 120.400 0.003 0.000 2.469 72 K HA 0.697 5.017 4.320 -0.000 0.000 0.254 72 K C -1.384 175.215 176.600 -0.002 0.000 0.939 72 K CA -0.920 55.398 56.287 0.053 0.000 0.812 72 K CB 2.039 34.662 32.500 0.205 0.000 1.301 72 K HN 0.195 nan 8.250 nan 0.000 0.433 73 L N 2.215 123.456 121.223 0.031 0.000 2.464 73 L HA 0.321 4.661 4.340 -0.000 0.000 0.266 73 L C -1.249 175.649 176.870 0.045 0.000 0.965 73 L CA 0.074 54.922 54.840 0.014 0.000 0.833 73 L CB 1.748 43.803 42.059 -0.006 0.000 1.296 73 L HN 0.669 nan 8.230 nan 0.000 0.405 74 D N 4.125 124.559 120.400 0.056 0.000 2.708 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 74 D C 1.073 177.418 176.300 0.075 0.000 1.146 74 D CA 1.637 55.673 54.000 0.060 0.000 0.662 74 D CB -1.059 39.762 40.800 0.035 0.000 1.059 74 D HN 1.211 nan 8.370 nan 0.000 0.428 75 G N -0.004 108.870 108.800 0.124 0.000 2.233 75 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.270 75 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.270 75 G C 0.305 175.258 174.900 0.088 0.000 1.011 75 G CA 0.757 45.932 45.100 0.124 0.000 0.762 75 G HN 0.630 nan 8.290 nan 0.000 0.511 76 R N -0.023 120.526 120.500 0.080 0.000 2.439 76 R HA 0.670 5.010 4.340 -0.000 0.000 0.310 76 R C 0.667 177.001 176.300 0.057 0.000 0.955 76 R CA 0.016 56.150 56.100 0.056 0.000 0.853 76 R CB 0.896 31.219 30.300 0.039 0.000 1.171 76 R HN 0.647 nan 8.270 nan 0.000 0.449 77 A N 3.767 126.620 122.820 0.055 0.000 2.507 77 A HA 0.337 4.657 4.320 -0.000 0.000 0.235 77 A C -0.183 177.421 177.584 0.033 0.000 1.070 77 A CA 0.391 52.458 52.037 0.050 0.000 0.768 77 A CB 0.380 19.407 19.000 0.046 0.000 1.011 77 A HN 0.854 nan 8.150 nan 0.000 0.502 78 R N -0.773 119.743 120.500 0.026 0.000 2.728 78 R HA 0.516 4.856 4.340 -0.000 0.000 0.274 78 R C 0.757 177.064 176.300 0.012 0.000 1.030 78 R CA -0.221 55.889 56.100 0.017 0.000 0.876 78 R CB 1.115 31.424 30.300 0.014 0.000 1.259 78 R HN 0.997 nan 8.270 nan 0.000 0.468 79 R N -0.426 120.081 120.500 0.011 0.000 1.384 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.053 79 R C -0.013 176.287 176.300 0.000 0.000 0.951 79 R CA 1.995 58.099 56.100 0.008 0.000 1.970 79 R CB -1.838 28.467 30.300 0.008 0.000 0.294 79 R HN 0.446 nan 8.270 nan 0.000 0.723 80 V N 0.031 119.945 119.914 0.001 0.000 2.788 80 V HA 0.082 4.202 4.120 -0.000 0.000 0.307 80 V C -1.478 174.609 176.094 -0.012 0.000 1.069 80 V CA -0.051 62.246 62.300 -0.006 0.000 1.173 80 V CB 0.743 32.568 31.823 0.003 0.000 0.925 80 V HN 0.288 nan 8.190 nan 0.000 0.492 81 P HA -0.197 nan 4.420 nan 0.000 0.216 81 P C 1.552 178.842 177.300 -0.018 0.000 1.150 81 P CA 1.822 64.902 63.100 -0.033 0.000 0.843 81 P CB -0.056 31.607 31.700 -0.061 0.000 0.787 82 Q N -0.695 119.099 119.800 -0.010 0.000 2.444 82 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 82 Q C 0.270 176.272 176.000 0.004 0.000 0.948 82 Q CA 0.276 56.078 55.803 -0.003 0.000 0.946 82 Q CB -0.364 28.374 28.738 0.000 0.000 1.027 82 Q HN 0.042 nan 8.270 nan 0.000 0.513 83 A N 1.186 124.009 122.820 0.004 0.000 2.289 83 A HA 0.497 4.817 4.320 -0.000 0.000 0.298 83 A C -0.099 177.490 177.584 0.009 0.000 1.208 83 A CA -0.621 51.422 52.037 0.010 0.000 0.845 83 A CB 0.987 19.995 19.000 0.014 0.000 1.125 83 A HN 0.135 nan 8.150 nan 0.000 0.517 84 V N 4.468 124.389 119.914 0.011 0.000 2.617 84 V HA 0.092 4.212 4.120 -0.000 0.000 0.304 84 V C 0.655 176.756 176.094 0.012 0.000 1.040 84 V CA 0.581 62.888 62.300 0.010 0.000 1.149 84 V CB 0.212 32.042 31.823 0.011 0.000 0.914 84 V HN 1.060 nan 8.190 nan 0.000 0.487 85 K N 1.013 121.419 120.400 0.011 0.000 3.548 85 K HA -0.132 4.187 4.320 -0.000 0.000 0.296 85 K C 0.603 177.210 176.600 0.012 0.000 1.324 85 K CA 1.134 57.429 56.287 0.012 0.000 0.976 85 K CB -1.955 30.553 32.500 0.014 0.000 1.294 85 K HN 1.020 nan 8.250 nan 0.000 0.464 86 G N 1.329 110.134 108.800 0.008 0.000 2.580 86 G HA2 0.399 4.359 3.960 -0.000 0.000 0.278 86 G HA3 0.399 4.359 3.960 -0.000 0.000 0.278 86 G C 0.323 175.223 174.900 -0.001 0.000 1.212 86 G CA -0.179 44.923 45.100 0.004 0.000 0.939 86 G HN 0.337 nan 8.290 nan 0.000 0.513 87 R N -1.397 119.098 120.500 -0.008 0.000 2.801 87 R HA 0.409 4.749 4.340 -0.000 0.000 0.273 87 R C -0.035 176.246 176.300 -0.031 0.000 1.080 87 R CA -0.222 55.868 56.100 -0.017 0.000 1.197 87 R CB 0.302 30.585 30.300 -0.027 0.000 1.109 87 R HN 0.297 nan 8.270 nan 0.000 0.535 88 S N -0.130 115.549 115.700 -0.036 0.000 2.438 88 S HA 0.354 4.824 4.470 -0.000 0.000 0.293 88 S C 1.072 175.617 174.600 -0.090 0.000 1.141 88 S CA -0.092 58.082 58.200 -0.043 0.000 1.080 88 S CB 1.204 64.394 63.200 -0.017 0.000 0.978 88 S HN 0.704 nan 8.310 nan 0.000 0.479 89 A N 4.582 127.314 122.820 -0.146 0.000 1.859 89 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 89 A C 0.703 177.994 177.584 -0.488 0.000 1.198 89 A CA 1.444 53.278 52.037 -0.339 0.000 0.629 89 A CB -0.457 18.313 19.000 -0.383 0.000 0.830 89 A HN 0.901 nan 8.150 nan 0.000 0.446 90 H N -0.782 118.277 119.070 -0.018 0.000 2.761 90 H HA 0.378 4.934 4.556 -0.000 0.000 0.263 90 H C -2.623 172.689 175.328 -0.026 0.000 1.292 90 H CA -1.822 54.211 56.048 -0.025 0.000 1.540 90 H CB 0.431 30.180 29.762 -0.020 0.000 1.569 90 H HN 0.469 nan 8.280 nan 0.000 0.510 91 P HA 0.379 nan 4.420 nan 0.000 0.284 91 P C -2.774 174.511 177.300 -0.024 0.000 1.287 91 P CA -1.851 61.256 63.100 0.013 0.000 0.824 91 P CB 0.992 32.688 31.700 -0.008 0.000 1.180 92 P HA 0.248 nan 4.420 nan 0.000 0.269 92 P C -0.688 176.473 177.300 -0.231 0.000 1.209 92 P CA 0.213 63.183 63.100 -0.217 0.000 0.776 92 P CB 0.318 31.824 31.700 -0.323 0.000 0.876 93 K N 0.959 121.195 120.400 -0.272 0.000 2.443 93 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 93 K C 0.942 177.426 176.600 -0.193 0.000 0.933 93 K CA -0.574 55.602 56.287 -0.185 0.000 0.792 93 K CB 1.441 33.874 32.500 -0.113 0.000 1.185 93 K HN 0.193 nan 8.250 nan 0.000 0.425 94 T N 1.884 116.359 114.554 -0.132 0.000 2.665 94 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 94 T C 1.006 175.667 174.700 -0.065 0.000 1.035 94 T CA 1.903 63.953 62.100 -0.082 0.000 1.151 94 T CB -0.073 68.772 68.868 -0.038 0.000 0.862 94 T HN 0.584 nan 8.240 nan 0.000 0.438 95 E N 1.177 121.342 120.200 -0.059 0.000 2.267 95 E HA -0.025 4.325 4.350 -0.000 0.000 0.197 95 E C 1.022 177.595 176.600 -0.045 0.000 0.998 95 E CA 0.577 56.951 56.400 -0.044 0.000 0.830 95 E CB -0.188 29.488 29.700 -0.041 0.000 0.751 95 E HN 0.453 nan 8.360 nan 0.000 0.491 96 K N 1.900 122.261 120.400 -0.066 0.000 2.448 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.278 96 K C -0.454 176.125 176.600 -0.035 0.000 1.009 96 K CA -0.093 56.159 56.287 -0.058 0.000 0.995 96 K CB 0.421 32.869 32.500 -0.087 0.000 0.917 96 K HN -0.146 nan 8.250 nan 0.000 0.481 97 D N 4.200 124.586 120.400 -0.022 0.000 2.374 97 D HA 0.069 4.709 4.640 -0.000 0.000 0.240 97 D C 0.037 176.337 176.300 -0.001 0.000 1.229 97 D CA 0.007 54.002 54.000 -0.009 0.000 0.895 97 D CB 0.506 41.302 40.800 -0.008 0.000 1.046 97 D HN 0.486 nan 8.370 nan 0.000 0.498 98 R N 1.522 122.028 120.500 0.011 0.000 2.388 98 R HA 0.107 4.447 4.340 -0.000 0.000 0.247 98 R C 0.824 177.139 176.300 0.024 0.000 0.931 98 R CA -0.271 55.845 56.100 0.026 0.000 1.082 98 R CB 0.296 30.628 30.300 0.053 0.000 1.135 98 R HN 0.342 nan 8.270 nan 0.000 0.525 99 S N 0.137 115.847 115.700 0.016 0.000 2.672 99 S HA 0.505 4.975 4.470 -0.000 0.000 0.276 99 S C -0.088 174.518 174.600 0.010 0.000 1.207 99 S CA -0.737 57.471 58.200 0.014 0.000 1.002 99 S CB 1.185 64.392 63.200 0.011 0.000 0.998 99 S HN 0.082 nan 8.310 nan 0.000 0.542 100 L N 1.611 122.839 121.223 0.009 0.000 2.385 100 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 100 L C -0.824 176.049 176.870 0.005 0.000 0.990 100 L CA -0.867 53.977 54.840 0.006 0.000 0.821 100 L CB 1.955 44.018 42.059 0.007 0.000 1.279 100 L HN 0.641 nan 8.230 nan 0.000 0.412 101 D N 2.116 122.518 120.400 0.003 0.000 2.294 101 D HA 0.730 5.370 4.640 -0.000 0.000 0.250 101 D C -1.091 175.210 176.300 0.002 0.000 1.058 101 D CA 0.028 54.029 54.000 0.002 0.000 0.950 101 D CB 1.838 42.639 40.800 0.001 0.000 1.158 101 D HN 0.145 nan 8.370 nan 0.000 0.453 102 L N 1.820 123.044 121.223 0.001 0.000 2.751 102 L HA 0.297 4.637 4.340 -0.000 0.000 0.261 102 L C -1.646 175.224 176.870 -0.000 0.000 0.927 102 L CA -0.650 54.191 54.840 0.000 0.000 0.968 102 L CB 1.491 43.551 42.059 0.001 0.000 1.432 102 L HN 0.213 nan 8.230 nan 0.000 0.439 103 N N 3.342 122.041 118.700 -0.001 0.000 2.357 103 N HA 0.008 4.748 4.740 -0.000 0.000 0.257 103 N C 0.605 176.114 175.510 -0.001 0.000 1.250 103 N CA 0.128 53.177 53.050 -0.001 0.000 0.862 103 N CB 0.651 39.137 38.487 -0.001 0.000 1.066 103 N HN 0.600 nan 8.380 nan 0.000 0.468 104 D N 2.302 122.702 120.400 -0.001 0.000 2.158 104 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 104 D C 1.240 177.539 176.300 -0.003 0.000 0.995 104 D CA 1.418 55.417 54.000 -0.001 0.000 0.846 104 D CB 0.261 41.061 40.800 -0.000 0.000 0.941 104 D HN 0.529 nan 8.370 nan 0.000 0.456 105 K N 0.502 120.901 120.400 -0.003 0.000 2.057 105 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 105 K C 2.138 178.734 176.600 -0.005 0.000 1.050 105 K CA 0.779 57.064 56.287 -0.004 0.000 0.935 105 K CB -0.065 32.432 32.500 -0.003 0.000 0.715 105 K HN 0.127 nan 8.250 nan 0.000 0.439 106 E N 0.750 120.947 120.200 -0.005 0.000 2.110 106 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 106 E C 2.164 178.760 176.600 -0.006 0.000 0.988 106 E CA 0.979 57.376 56.400 -0.005 0.000 0.804 106 E CB 0.152 29.850 29.700 -0.004 0.000 0.745 106 E HN 0.139 nan 8.360 nan 0.000 0.458 107 R N 0.195 120.692 120.500 -0.005 0.000 2.062 107 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 107 R C 2.278 178.572 176.300 -0.009 0.000 1.128 107 R CA 1.579 57.675 56.100 -0.006 0.000 0.960 107 R CB 0.012 30.310 30.300 -0.004 0.000 0.855 107 R HN 0.224 nan 8.270 nan 0.000 0.432 108 Q N 0.274 120.069 119.800 -0.009 0.000 2.124 108 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 108 Q C 2.079 178.068 176.000 -0.019 0.000 0.977 108 Q CA 1.207 57.003 55.803 -0.012 0.000 0.850 108 Q CB -0.133 28.600 28.738 -0.009 0.000 0.901 108 Q HN 0.235 nan 8.270 nan 0.000 0.429 109 L N 0.580 121.793 121.223 -0.017 0.000 2.141 109 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 109 L C 2.064 178.919 176.870 -0.025 0.000 1.094 109 L CA 1.939 56.767 54.840 -0.021 0.000 0.763 109 L CB -0.716 41.334 42.059 -0.015 0.000 0.908 109 L HN 0.097 nan 8.230 nan 0.000 0.437 110 A N -1.340 121.468 122.820 -0.021 0.000 1.968 110 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 110 A C 2.252 179.819 177.584 -0.029 0.000 1.169 110 A CA 1.533 53.557 52.037 -0.021 0.000 0.638 110 A CB -0.891 18.101 19.000 -0.013 0.000 0.812 110 A HN 0.278 nan 8.150 nan 0.000 0.446 111 V N 0.074 119.970 119.914 -0.030 0.000 2.295 111 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 111 V C 2.672 178.726 176.094 -0.066 0.000 1.049 111 V CA 2.370 64.648 62.300 -0.037 0.000 1.024 111 V CB -0.772 31.035 31.823 -0.027 0.000 0.648 111 V HN 0.548 nan 8.190 nan 0.000 0.447 112 R N -0.178 120.279 120.500 -0.071 0.000 2.073 112 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 112 R C 2.679 178.906 176.300 -0.122 0.000 1.134 112 R CA 1.755 57.790 56.100 -0.108 0.000 0.952 112 R CB -0.723 29.530 30.300 -0.078 0.000 0.850 112 R HN 0.461 nan 8.270 nan 0.000 0.433 113 S N 0.197 115.851 115.700 -0.076 0.000 2.382 113 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 113 S C 2.002 176.564 174.600 -0.064 0.000 1.027 113 S CA 1.251 59.414 58.200 -0.062 0.000 0.991 113 S CB -0.151 63.028 63.200 -0.035 0.000 0.823 113 S HN 0.456 nan 8.310 nan 0.000 0.469 114 A N 0.976 123.761 122.820 -0.058 0.000 2.015 114 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 114 A C 2.034 179.580 177.584 -0.064 0.000 1.163 114 A CA 1.025 53.037 52.037 -0.041 0.000 0.646 114 A CB -0.611 18.374 19.000 -0.025 0.000 0.806 114 A HN 0.508 nan 8.150 nan 0.000 0.448 115 L N -0.236 120.903 121.223 -0.140 0.000 2.017 115 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 115 L C 2.860 179.511 176.870 -0.366 0.000 1.073 115 L CA 2.054 56.724 54.840 -0.283 0.000 0.745 115 L CB -1.239 40.540 42.059 -0.467 0.000 0.894 115 L HN 0.389 nan 8.230 nan 0.000 0.432 116 A N -0.935 121.711 122.820 -0.290 0.000 1.902 116 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 116 A C 2.411 180.004 177.584 0.014 0.000 1.181 116 A CA 1.680 53.644 52.037 -0.122 0.000 0.623 116 A CB -0.945 18.009 19.000 -0.076 0.000 0.818 116 A HN 0.458 nan 8.150 nan 0.000 0.443 117 A N -1.051 121.768 122.820 -0.001 0.000 2.076 117 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 117 A C 2.174 179.796 177.584 0.063 0.000 1.160 117 A CA 2.179 54.235 52.037 0.032 0.000 0.653 117 A CB -1.194 17.820 19.000 0.023 0.000 0.801 117 A HN 0.424 nan 8.150 nan 0.000 0.455 118 T N -0.045 114.562 114.554 0.088 0.000 2.881 118 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 118 T C 1.709 176.496 174.700 0.145 0.000 1.068 118 T CA 1.236 63.417 62.100 0.137 0.000 1.131 118 T CB -0.232 68.802 68.868 0.276 0.000 0.871 118 T HN 0.570 nan 8.240 nan 0.000 0.479 119 A N 0.897 123.838 122.820 0.201 0.000 2.302 119 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 119 A C 0.595 178.219 177.584 0.067 0.000 1.243 119 A CA -0.101 52.017 52.037 0.134 0.000 0.856 119 A CB 0.046 19.181 19.000 0.225 0.000 0.893 119 A HN 0.271 nan 8.150 nan 0.000 0.491 120 D N -0.067 120.370 120.400 0.062 0.000 2.462 120 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 120 D C 1.075 177.419 176.300 0.074 0.000 1.122 120 D CA 0.329 54.365 54.000 0.059 0.000 0.864 120 D CB 1.484 42.320 40.800 0.060 0.000 1.098 120 D HN 0.046 nan 8.370 nan 0.000 0.541 121 A N 4.150 127.023 122.820 0.088 0.000 1.948 121 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 121 A C 1.647 179.359 177.584 0.214 0.000 1.177 121 A CA 1.490 53.632 52.037 0.174 0.000 0.636 121 A CB -0.092 19.017 19.000 0.180 0.000 0.815 121 A HN 0.597 nan 8.150 nan 0.000 0.449 122 D N -0.076 120.401 120.400 0.129 0.000 2.084 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 122 D C 2.072 178.439 176.300 0.113 0.000 0.985 122 D CA 1.093 55.155 54.000 0.104 0.000 0.826 122 D CB -0.420 40.419 40.800 0.065 0.000 0.978 122 D HN 0.433 nan 8.370 nan 0.000 0.456 123 L N 0.912 122.194 121.223 0.097 0.000 1.997 123 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 123 L C 2.662 179.610 176.870 0.131 0.000 1.074 123 L CA 1.032 55.927 54.840 0.091 0.000 0.763 123 L CB -0.540 41.562 42.059 0.072 0.000 0.890 123 L HN -0.046 nan 8.230 nan 0.000 0.434 124 V N -0.160 119.848 119.914 0.156 0.000 2.469 124 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 124 V C 2.596 178.917 176.094 0.378 0.000 1.064 124 V CA 1.769 64.197 62.300 0.213 0.000 1.066 124 V CB -0.984 30.858 31.823 0.033 0.000 0.667 124 V HN 0.522 nan 8.190 nan 0.000 0.461 125 A N -0.391 122.642 122.820 0.356 0.000 1.930 125 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 125 A C 2.014 179.681 177.584 0.137 0.000 1.176 125 A CA 1.452 53.647 52.037 0.264 0.000 0.632 125 A CB -0.391 18.667 19.000 0.097 0.000 0.819 125 A HN 0.519 nan 8.150 nan 0.000 0.445 126 D N -0.441 120.025 120.400 0.109 0.000 2.144 126 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 126 D C 1.987 178.317 176.300 0.051 0.000 0.978 126 D CA 1.034 55.071 54.000 0.061 0.000 0.833 126 D CB -0.331 40.499 40.800 0.050 0.000 0.961 126 D HN 0.468 nan 8.370 nan 0.000 0.470 127 R N 0.049 120.596 120.500 0.079 0.000 2.200 127 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 127 R C 1.246 177.519 176.300 -0.046 0.000 1.127 127 R CA 1.479 57.598 56.100 0.032 0.000 0.989 127 R CB 0.030 30.384 30.300 0.089 0.000 0.869 127 R HN 0.307 nan 8.270 nan 0.000 0.459 128 G N -1.384 107.418 108.800 0.003 0.000 2.231 128 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.206 128 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.206 128 G C -0.421 174.475 174.900 -0.008 0.000 0.996 128 G CA 0.080 45.158 45.100 -0.036 0.000 0.645 128 G HN 0.526 nan 8.290 nan 0.000 0.498 129 H N 1.591 120.733 119.070 0.120 0.000 2.972 129 H HA 0.406 4.962 4.556 -0.000 0.000 0.343 129 H C 0.129 175.598 175.328 0.235 0.000 1.054 129 H CA 0.675 56.826 56.048 0.172 0.000 1.412 129 H CB 0.616 30.494 29.762 0.193 0.000 1.385 129 H HN 0.102 nan 8.280 nan 0.000 0.600 130 E N 3.470 123.861 120.200 0.319 0.000 2.156 130 E HA 0.290 4.640 4.350 -0.000 0.000 0.279 130 E C -0.809 175.970 176.600 0.299 0.000 0.965 130 E CA -0.396 56.108 56.400 0.174 0.000 0.789 130 E CB 0.964 30.711 29.700 0.078 0.000 1.098 130 E HN 0.503 nan 8.360 nan 0.000 0.397 131 F N -0.750 119.212 119.950 0.020 0.000 2.769 131 F HA 0.389 4.916 4.527 -0.000 0.000 0.313 131 F C -1.107 174.693 175.800 -0.000 0.000 1.146 131 F CA -1.003 56.998 58.000 0.001 0.000 0.934 131 F CB 1.334 40.320 39.000 -0.024 0.000 1.283 131 F HN 0.006 nan 8.300 nan 0.000 0.443 132 D N 2.422 122.876 120.400 0.090 0.000 2.607 132 D HA 0.240 4.880 4.640 -0.000 0.000 0.318 132 D C -0.818 175.552 176.300 0.117 0.000 1.212 132 D CA -0.060 53.941 54.000 0.003 0.000 0.861 132 D CB 1.252 42.053 40.800 0.001 0.000 1.064 132 D HN 0.635 nan 8.370 nan 0.000 0.500 133 R N 0.423 121.087 120.500 0.274 0.000 2.836 133 R HA 0.271 4.611 4.340 -0.000 0.000 0.269 133 R C -0.465 175.973 176.300 0.230 0.000 1.010 133 R CA -0.480 55.754 56.100 0.223 0.000 0.930 133 R CB 2.017 32.429 30.300 0.187 0.000 1.218 133 R HN -0.175 nan 8.270 nan 0.000 0.473 134 D N 0.544 121.024 120.400 0.133 0.000 2.431 134 D HA 0.045 4.685 4.640 -0.000 0.000 0.227 134 D C -0.447 175.906 176.300 0.088 0.000 1.030 134 D CA 0.613 54.680 54.000 0.112 0.000 0.897 134 D CB 0.699 41.541 40.800 0.071 0.000 1.058 134 D HN 0.464 nan 8.370 nan 0.000 0.500 135 E N 0.668 120.903 120.200 0.058 0.000 2.313 135 E HA 0.508 4.857 4.350 -0.000 0.000 0.272 135 E C -0.728 175.852 176.600 -0.033 0.000 1.038 135 E CA -0.383 56.029 56.400 0.019 0.000 0.863 135 E CB 2.758 32.481 29.700 0.039 0.000 1.060 135 E HN -0.264 nan 8.360 nan 0.000 0.402 136 V N 3.162 123.038 119.914 -0.064 0.000 2.971 136 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 136 V C -2.471 173.564 176.094 -0.099 0.000 1.470 136 V CA -1.470 60.760 62.300 -0.118 0.000 0.966 136 V CB 2.423 34.148 31.823 -0.163 0.000 1.156 136 V HN 0.622 nan 8.190 nan 0.000 0.441 137 P HA 0.253 nan 4.420 nan 0.000 0.274 137 P C -0.588 176.651 177.300 -0.102 0.000 1.256 137 P CA -0.047 63.010 63.100 -0.070 0.000 0.795 137 P CB 0.983 32.761 31.700 0.129 0.000 1.038 138 V N 1.652 121.501 119.914 -0.110 0.000 2.427 138 V HA 0.082 4.202 4.120 -0.000 0.000 0.268 138 V C 0.601 176.665 176.094 -0.050 0.000 1.046 138 V CA -0.222 61.992 62.300 -0.143 0.000 0.970 138 V CB 0.771 32.442 31.823 -0.254 0.000 1.001 138 V HN 0.218 nan 8.190 nan 0.000 0.476 139 V N 6.438 126.354 119.914 0.004 0.000 2.427 139 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 139 V C 0.021 176.172 176.094 0.094 0.000 1.034 139 V CA -0.350 61.974 62.300 0.040 0.000 0.893 139 V CB 1.772 33.589 31.823 -0.009 0.000 0.982 139 V HN 0.610 nan 8.190 nan 0.000 0.452 140 V N 2.985 122.929 119.914 0.051 0.000 2.962 140 V HA 0.501 4.621 4.120 -0.000 0.000 0.313 140 V C 0.186 176.333 176.094 0.087 0.000 1.099 140 V CA -0.797 61.543 62.300 0.066 0.000 0.971 140 V CB 2.593 34.384 31.823 -0.053 0.000 1.028 140 V HN 0.987 nan 8.190 nan 0.000 0.430 141 S N 0.742 116.507 115.700 0.109 0.000 2.563 141 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 141 S C 0.583 175.268 174.600 0.141 0.000 1.331 141 S CA -0.246 58.015 58.200 0.103 0.000 1.047 141 S CB 0.392 63.647 63.200 0.092 0.000 0.859 141 S HN 0.727 nan 8.310 nan 0.000 0.514 142 D N 1.065 121.536 120.400 0.117 0.000 2.354 142 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 142 D C 0.920 177.305 176.300 0.142 0.000 0.970 142 D CA 0.846 54.926 54.000 0.133 0.000 0.905 142 D CB -0.341 40.514 40.800 0.092 0.000 0.903 142 D HN 0.602 nan 8.370 nan 0.000 0.508 143 D N -0.360 120.118 120.400 0.129 0.000 2.309 143 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 143 D C 1.654 178.028 176.300 0.123 0.000 0.968 143 D CA 0.147 54.209 54.000 0.103 0.000 0.882 143 D CB -0.309 40.543 40.800 0.086 0.000 0.918 143 D HN 0.254 nan 8.370 nan 0.000 0.503 144 F N 2.060 122.035 119.950 0.043 0.000 2.161 144 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 144 F C 1.861 177.675 175.800 0.023 0.000 1.089 144 F CA 1.269 59.294 58.000 0.043 0.000 1.282 144 F CB -0.021 39.022 39.000 0.073 0.000 1.010 144 F HN -0.110 nan 8.300 nan 0.000 0.485 145 E N -0.252 119.953 120.200 0.008 0.000 2.510 145 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 145 E C 0.882 177.406 176.600 -0.128 0.000 1.072 145 E CA 0.772 57.121 56.400 -0.085 0.000 0.883 145 E CB -0.216 29.505 29.700 0.035 0.000 0.818 145 E HN 0.585 nan 8.360 nan 0.000 0.548 146 D N -0.177 120.148 120.400 -0.124 0.000 2.417 146 D HA 0.080 4.720 4.640 -0.000 0.000 0.207 146 D C 0.797 177.016 176.300 -0.135 0.000 1.075 146 D CA -0.003 53.938 54.000 -0.097 0.000 0.851 146 D CB 0.681 41.454 40.800 -0.044 0.000 0.976 146 D HN 0.112 nan 8.370 nan 0.000 0.505 147 L N 0.851 121.943 121.223 -0.218 0.000 2.499 147 L HA -0.021 4.319 4.340 -0.000 0.000 0.281 147 L C 1.420 178.170 176.870 -0.200 0.000 1.234 147 L CA 0.016 54.726 54.840 -0.217 0.000 0.839 147 L CB 1.069 42.927 42.059 -0.335 0.000 1.104 147 L HN -0.179 nan 8.230 nan 0.000 0.500 148 V N -0.773 119.054 119.914 -0.144 0.000 3.368 148 V HA 0.109 4.229 4.120 -0.000 0.000 0.255 148 V C 0.203 176.234 176.094 -0.104 0.000 1.466 148 V CA 0.179 62.408 62.300 -0.119 0.000 1.095 148 V CB 0.614 32.388 31.823 -0.082 0.000 0.899 148 V HN 0.568 nan 8.190 nan 0.000 0.440 149 K N 1.108 121.453 120.400 -0.091 0.000 2.183 149 K HA 0.433 4.753 4.320 -0.000 0.000 0.274 149 K C 1.030 177.583 176.600 -0.077 0.000 1.009 149 K CA -0.120 56.124 56.287 -0.071 0.000 0.888 149 K CB 1.545 34.016 32.500 -0.048 0.000 1.078 149 K HN 0.090 nan 8.250 nan 0.000 0.459 150 T N 2.123 116.635 114.554 -0.069 0.000 2.635 150 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 150 T C 1.649 176.330 174.700 -0.031 0.000 1.040 150 T CA 1.373 63.435 62.100 -0.063 0.000 1.156 150 T CB 0.054 68.896 68.868 -0.044 0.000 0.863 150 T HN 0.475 nan 8.240 nan 0.000 0.430 151 Q N 0.841 120.628 119.800 -0.022 0.000 2.197 151 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 151 Q C 2.264 178.258 176.000 -0.009 0.000 0.993 151 Q CA 1.597 57.394 55.803 -0.012 0.000 0.883 151 Q CB -0.352 28.377 28.738 -0.015 0.000 0.916 151 Q HN 0.680 nan 8.270 nan 0.000 0.418 152 E N -0.252 119.939 120.200 -0.015 0.000 2.106 152 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 152 E C 2.104 178.723 176.600 0.032 0.000 0.984 152 E CA 1.008 57.407 56.400 -0.001 0.000 0.806 152 E CB 0.148 29.837 29.700 -0.018 0.000 0.750 152 E HN 0.128 nan 8.360 nan 0.000 0.458 153 V N 0.733 120.665 119.914 0.031 0.000 2.515 153 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 153 V C 2.262 178.438 176.094 0.135 0.000 1.058 153 V CA 0.975 63.346 62.300 0.118 0.000 1.064 153 V CB -0.327 31.529 31.823 0.054 0.000 0.675 153 V HN 0.115 nan 8.190 nan 0.000 0.461 154 V N 0.168 120.130 119.914 0.080 0.000 2.223 154 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 154 V C 2.605 178.695 176.094 -0.006 0.000 1.045 154 V CA 2.479 64.817 62.300 0.063 0.000 1.000 154 V CB -0.895 30.925 31.823 -0.006 0.000 0.635 154 V HN 0.566 nan 8.190 nan 0.000 0.445 155 S N 0.265 115.952 115.700 -0.021 0.000 2.368 155 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 155 S C 1.929 176.541 174.600 0.020 0.000 1.044 155 S CA 2.147 60.334 58.200 -0.023 0.000 1.062 155 S CB -0.674 62.523 63.200 -0.006 0.000 0.931 155 S HN 0.446 nan 8.310 nan 0.000 0.440 156 L N 1.793 123.055 121.223 0.066 0.000 2.051 156 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 156 L C 1.975 178.892 176.870 0.079 0.000 1.076 156 L CA 1.679 56.575 54.840 0.093 0.000 0.758 156 L CB -0.787 41.369 42.059 0.162 0.000 0.890 156 L HN 0.324 nan 8.230 nan 0.000 0.433 157 L N -0.852 120.439 121.223 0.113 0.000 2.056 157 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 157 L C 2.512 179.440 176.870 0.096 0.000 1.078 157 L CA 1.476 56.394 54.840 0.129 0.000 0.749 157 L CB -0.561 41.650 42.059 0.253 0.000 0.901 157 L HN 0.357 nan 8.230 nan 0.000 0.433 158 E N 0.180 120.405 120.200 0.042 0.000 2.150 158 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 158 E C 2.242 178.856 176.600 0.023 0.000 0.985 158 E CA 1.053 57.461 56.400 0.013 0.000 0.814 158 E CB -0.149 29.489 29.700 -0.103 0.000 0.752 158 E HN 0.496 nan 8.360 nan 0.000 0.466 159 A N 0.920 123.752 122.820 0.019 0.000 2.014 159 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 159 A C 2.012 179.600 177.584 0.007 0.000 1.163 159 A CA 0.718 52.769 52.037 0.024 0.000 0.652 159 A CB -0.247 18.776 19.000 0.038 0.000 0.808 159 A HN 0.135 nan 8.150 nan 0.000 0.449 160 L N -0.500 120.708 121.223 -0.026 0.000 2.591 160 L HA 0.032 4.372 4.340 -0.000 0.000 0.228 160 L C -0.287 176.545 176.870 -0.063 0.000 1.133 160 L CA 0.107 54.875 54.840 -0.119 0.000 0.880 160 L CB -0.280 41.662 42.059 -0.195 0.000 1.033 160 L HN 0.342 nan 8.230 nan 0.000 0.450 161 D N -0.607 119.800 120.400 0.011 0.000 2.746 161 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 161 D C 0.766 177.122 176.300 0.092 0.000 1.129 161 D CA 0.572 54.605 54.000 0.055 0.000 0.691 161 D CB -1.280 39.549 40.800 0.049 0.000 1.077 161 D HN 0.163 nan 8.370 nan 0.000 0.432 162 V N -0.852 119.115 119.914 0.088 0.000 3.548 162 V HA -0.036 4.084 4.120 -0.000 0.000 0.279 162 V C 1.832 178.002 176.094 0.127 0.000 1.446 162 V CA 0.430 62.785 62.300 0.092 0.000 1.023 162 V CB 0.337 32.144 31.823 -0.028 0.000 0.820 162 V HN 0.301 nan 8.190 nan 0.000 0.438 163 H N 1.997 121.102 119.070 0.057 0.000 2.460 163 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 163 H C 2.120 177.492 175.328 0.073 0.000 1.103 163 H CA 1.723 57.812 56.048 0.069 0.000 1.292 163 H CB 0.098 29.895 29.762 0.058 0.000 1.376 163 H HN 0.402 nan 8.280 nan 0.000 0.531 164 A N 0.078 122.945 122.820 0.080 0.000 1.986 164 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 164 A C 2.194 179.773 177.584 -0.008 0.000 1.171 164 A CA 2.009 54.064 52.037 0.030 0.000 0.640 164 A CB -0.654 18.386 19.000 0.067 0.000 0.811 164 A HN 0.610 nan 8.150 nan 0.000 0.451 165 D N -0.323 120.098 120.400 0.035 0.000 2.144 165 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 165 D C 1.657 177.952 176.300 -0.009 0.000 0.984 165 D CA 1.182 55.223 54.000 0.068 0.000 0.834 165 D CB -0.189 40.690 40.800 0.131 0.000 0.955 165 D HN 0.516 nan 8.370 nan 0.000 0.465 166 I N 0.232 120.729 120.570 -0.122 0.000 2.546 166 I HA -0.155 4.015 4.170 -0.000 0.000 0.255 166 I C 1.545 177.555 176.117 -0.178 0.000 1.163 166 I CA 0.594 61.800 61.300 -0.156 0.000 1.457 166 I CB -0.123 37.728 38.000 -0.249 0.000 1.092 166 I HN -0.025 nan 8.210 nan 0.000 0.434 167 D N 0.787 121.052 120.400 -0.225 0.000 2.117 167 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 167 D C 2.173 178.447 176.300 -0.045 0.000 0.987 167 D CA 0.979 54.913 54.000 -0.111 0.000 0.829 167 D CB -0.181 40.583 40.800 -0.060 0.000 0.961 167 D HN 0.228 nan 8.370 nan 0.000 0.460 168 R N 0.716 121.198 120.500 -0.030 0.000 2.080 168 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 168 R C 1.883 178.179 176.300 -0.007 0.000 1.137 168 R CA 1.675 57.770 56.100 -0.008 0.000 0.943 168 R CB -0.249 30.056 30.300 0.008 0.000 0.846 168 R HN 0.071 nan 8.270 nan 0.000 0.431 169 A N 0.304 123.121 122.820 -0.005 0.000 2.239 169 A HA -0.081 4.239 4.320 -0.000 0.000 0.209 169 A C 0.739 178.321 177.584 -0.003 0.000 1.171 169 A CA 0.869 52.907 52.037 0.002 0.000 0.768 169 A CB -0.175 18.836 19.000 0.018 0.000 0.790 169 A HN 0.372 nan 8.150 nan 0.000 0.478 170 D N 0.997 121.391 120.400 -0.011 0.000 3.038 170 D HA 0.197 4.837 4.640 -0.000 0.000 0.243 170 D C -0.526 175.772 176.300 -0.002 0.000 1.245 170 D CA 0.207 54.202 54.000 -0.008 0.000 0.871 170 D CB -0.456 40.339 40.800 -0.009 0.000 1.089 170 D HN 0.532 nan 8.370 nan 0.000 0.464 171 E N -0.216 119.985 120.200 0.002 0.000 2.313 171 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 171 E C -0.660 175.953 176.600 0.022 0.000 0.898 171 E CA -0.649 55.758 56.400 0.011 0.000 0.803 171 E CB 1.332 31.040 29.700 0.013 0.000 1.286 171 E HN 0.134 nan 8.360 nan 0.000 0.401 172 T N 0.122 114.696 114.554 0.033 0.000 2.909 172 T HA 0.391 4.741 4.350 -0.000 0.000 0.286 172 T C -0.039 174.738 174.700 0.129 0.000 1.002 172 T CA -0.841 61.304 62.100 0.076 0.000 1.074 172 T CB 1.696 70.596 68.868 0.054 0.000 0.984 172 T HN 0.296 nan 8.240 nan 0.000 0.495 173 K N 2.718 123.201 120.400 0.139 0.000 2.235 173 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 173 K C -0.732 175.926 176.600 0.096 0.000 0.980 173 K CA -0.873 55.471 56.287 0.096 0.000 0.849 173 K CB 0.846 33.376 32.500 0.051 0.000 1.098 173 K HN 0.690 nan 8.250 nan 0.000 0.445 174 I N 5.791 126.376 120.570 0.025 0.000 2.256 174 I HA 0.090 4.260 4.170 -0.000 0.000 0.294 174 I C 0.028 176.085 176.117 -0.099 0.000 1.127 174 I CA -0.553 60.672 61.300 -0.125 0.000 1.247 174 I CB 0.582 38.494 38.000 -0.147 0.000 1.460 174 I HN 0.549 nan 8.210 nan 0.000 0.511 175 K N 4.103 124.447 120.400 -0.094 0.000 2.559 175 K HA 0.129 4.449 4.320 -0.000 0.000 0.279 175 K C 0.383 176.944 176.600 -0.065 0.000 0.967 175 K CA -0.113 56.136 56.287 -0.063 0.000 1.000 175 K CB 0.431 32.898 32.500 -0.055 0.000 0.890 175 K HN 0.655 nan 8.250 nan 0.000 0.501 176 A N 1.899 124.693 122.820 -0.043 0.000 2.331 176 A HA 0.652 4.972 4.320 -0.000 0.000 0.283 176 A C 0.489 178.050 177.584 -0.037 0.000 1.142 176 A CA 0.415 52.429 52.037 -0.038 0.000 0.812 176 A CB 0.403 19.387 19.000 -0.026 0.000 1.074 176 A HN 0.834 nan 8.150 nan 0.000 0.497 177 G N 0.657 109.435 108.800 -0.037 0.000 2.497 177 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 177 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 177 G C -0.014 174.862 174.900 -0.040 0.000 1.288 177 G CA -0.127 44.953 45.100 -0.034 0.000 0.899 177 G HN 0.729 nan 8.290 nan 0.000 0.608 178 Q N -0.088 119.692 119.800 -0.034 0.000 2.482 178 Q HA 0.102 4.442 4.340 -0.000 0.000 0.209 178 Q C 2.507 178.483 176.000 -0.040 0.000 0.961 178 Q CA 0.846 56.627 55.803 -0.036 0.000 0.945 178 Q CB 0.013 28.734 28.738 -0.029 0.000 1.012 178 Q HN 0.950 nan 8.270 nan 0.000 0.515 179 G N 0.711 109.485 108.800 -0.042 0.000 2.475 179 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 179 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 179 G C 1.385 176.258 174.900 -0.046 0.000 1.125 179 G CA 1.102 46.176 45.100 -0.042 0.000 0.755 179 G HN 0.393 nan 8.290 nan 0.000 0.565 180 S N 1.064 116.728 115.700 -0.060 0.000 2.372 180 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 180 S C 2.611 177.180 174.600 -0.051 0.000 1.044 180 S CA 1.963 60.118 58.200 -0.075 0.000 1.050 180 S CB -0.512 62.633 63.200 -0.091 0.000 0.901 180 S HN 0.674 nan 8.310 nan 0.000 0.447 181 A N 0.551 123.347 122.820 -0.041 0.000 2.172 181 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 181 A C 1.951 179.521 177.584 -0.024 0.000 1.154 181 A CA 0.675 52.694 52.037 -0.029 0.000 0.701 181 A CB -0.272 18.713 19.000 -0.026 0.000 0.789 181 A HN 0.638 nan 8.150 nan 0.000 0.465 182 R N -1.465 119.018 120.500 -0.027 0.000 2.586 182 R HA 0.301 4.641 4.340 -0.000 0.000 0.336 182 R C 0.892 177.183 176.300 -0.016 0.000 1.060 182 R CA 0.397 56.482 56.100 -0.024 0.000 1.079 182 R CB 0.222 30.501 30.300 -0.034 0.000 1.317 182 R HN 0.543 nan 8.270 nan 0.000 0.568 183 G N 1.938 110.732 108.800 -0.011 0.000 2.136 183 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 183 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 183 G C 0.329 175.237 174.900 0.013 0.000 0.989 183 G CA -0.172 44.932 45.100 0.006 0.000 0.682 183 G HN 0.351 nan 8.290 nan 0.000 0.522 184 R N -0.196 120.300 120.500 -0.007 0.000 2.865 184 R HA 0.314 4.654 4.340 -0.000 0.000 0.370 184 R C 1.688 177.968 176.300 -0.033 0.000 1.168 184 R CA 0.005 56.104 56.100 -0.001 0.000 1.058 184 R CB 0.379 30.672 30.300 -0.012 0.000 1.419 184 R HN 0.326 nan 8.270 nan 0.000 0.580 185 K N 0.361 120.720 120.400 -0.068 0.000 2.097 185 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 185 K C -0.243 176.139 176.600 -0.364 0.000 1.049 185 K CA 1.420 57.553 56.287 -0.257 0.000 0.933 185 K CB 0.215 32.477 32.500 -0.397 0.000 0.717 185 K HN 0.114 nan 8.250 nan 0.000 0.442 186 Y N -0.476 119.821 120.300 -0.005 0.000 2.567 186 Y HA 0.391 4.941 4.550 -0.000 0.000 0.333 186 Y C -0.268 175.630 175.900 -0.004 0.000 1.106 186 Y CA -1.153 56.944 58.100 -0.004 0.000 1.157 186 Y CB 1.592 40.051 38.460 -0.002 0.000 1.277 186 Y HN -0.021 nan 8.280 nan 0.000 0.490 187 R N 0.788 121.401 120.500 0.189 0.000 2.629 187 R HA 0.696 5.036 4.340 -0.000 0.000 0.266 187 R C -1.969 174.379 176.300 0.080 0.000 1.051 187 R CA -1.009 55.149 56.100 0.097 0.000 0.895 187 R CB 1.664 31.996 30.300 0.053 0.000 1.246 187 R HN 0.829 nan 8.270 nan 0.000 0.459 188 R N 1.518 122.047 120.500 0.049 0.000 2.740 188 R HA 0.662 5.002 4.340 -0.000 0.000 0.273 188 R C -2.638 173.672 176.300 0.017 0.000 0.998 188 R CA -2.041 54.078 56.100 0.032 0.000 0.900 188 R CB 1.537 31.851 30.300 0.024 0.000 1.223 188 R HN 0.513 nan 8.270 nan 0.000 0.466 189 P HA 0.047 nan 4.420 nan 0.000 0.269 189 P C -1.005 176.297 177.300 0.002 0.000 1.211 189 P CA -0.099 62.996 63.100 -0.009 0.000 0.781 189 P CB 0.532 32.221 31.700 -0.019 0.000 0.877 190 A N 1.353 124.170 122.820 -0.006 0.000 2.290 190 A HA 0.540 4.860 4.320 -0.000 0.000 0.310 190 A C 0.826 178.452 177.584 0.069 0.000 1.202 190 A CA -0.002 52.054 52.037 0.031 0.000 0.837 190 A CB 0.304 19.323 19.000 0.032 0.000 1.139 190 A HN 0.571 nan 8.150 nan 0.000 0.509 191 S N 3.029 118.798 115.700 0.115 0.000 3.976 191 S HA 0.559 5.029 4.470 -0.000 0.000 0.189 191 S C 0.368 175.055 174.600 0.146 0.000 0.917 191 S CA -0.294 58.012 58.200 0.176 0.000 1.552 191 S CB -0.656 62.610 63.200 0.110 0.000 0.676 191 S HN 0.560 nan 8.310 nan 0.000 0.738 192 I N 2.066 122.650 120.570 0.023 0.000 2.472 192 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 192 I C -0.742 175.256 176.117 -0.198 0.000 1.016 192 I CA -0.640 60.528 61.300 -0.220 0.000 1.348 192 I CB 1.187 38.915 38.000 -0.453 0.000 1.417 192 I HN 0.372 nan 8.210 nan 0.000 0.521 193 L N 6.887 127.898 121.223 -0.352 0.000 2.287 193 L HA 0.502 4.842 4.340 -0.000 0.000 0.287 193 L C -1.305 175.320 176.870 -0.409 0.000 1.022 193 L CA 0.194 54.901 54.840 -0.222 0.000 0.814 193 L CB 0.515 42.456 42.059 -0.196 0.000 1.217 193 L HN 0.229 nan 8.230 nan 0.000 0.420 194 F N 5.193 125.073 119.950 -0.117 0.000 2.385 194 F HA 0.489 5.016 4.527 -0.000 0.000 0.360 194 F C 0.001 175.721 175.800 -0.133 0.000 1.122 194 F CA -0.682 57.247 58.000 -0.118 0.000 1.090 194 F CB 1.503 40.529 39.000 0.044 0.000 1.150 194 F HN 0.119 nan 8.300 nan 0.000 0.472 195 V N 3.466 123.294 119.914 -0.144 0.000 2.328 195 V HA 0.403 4.523 4.120 -0.000 0.000 0.278 195 V C 0.277 176.377 176.094 0.009 0.000 1.021 195 V CA -0.619 61.583 62.300 -0.163 0.000 0.838 195 V CB 0.829 32.339 31.823 -0.523 0.000 0.999 195 V HN 0.910 nan 8.190 nan 0.000 0.447 196 T N 1.197 115.810 114.554 0.100 0.000 2.898 196 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 196 T C 0.921 175.689 174.700 0.114 0.000 1.059 196 T CA 0.230 62.422 62.100 0.153 0.000 0.958 196 T CB 1.796 70.775 68.868 0.184 0.000 1.594 196 T HN 0.417 nan 8.240 nan 0.000 0.598 197 S N -1.368 114.397 115.700 0.109 0.000 2.830 197 S HA 0.137 4.607 4.470 -0.000 0.000 0.249 197 S C 1.114 175.752 174.600 0.063 0.000 1.084 197 S CA 0.103 58.355 58.200 0.086 0.000 0.852 197 S CB -0.237 63.017 63.200 0.091 0.000 0.802 197 S HN 0.655 nan 8.310 nan 0.000 0.481 198 D N 1.242 121.676 120.400 0.056 0.000 2.216 198 D HA 0.237 4.877 4.640 -0.000 0.000 0.208 198 D C 0.140 176.457 176.300 0.028 0.000 0.960 198 D CA 0.844 54.866 54.000 0.037 0.000 0.861 198 D CB 0.366 41.184 40.800 0.030 0.000 0.985 198 D HN 0.564 nan 8.370 nan 0.000 0.493 199 E N -0.486 119.732 120.200 0.029 0.000 2.407 199 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 199 E C -2.811 173.803 176.600 0.024 0.000 1.012 199 E CA -1.790 54.620 56.400 0.018 0.000 0.800 199 E CB 2.384 32.085 29.700 0.001 0.000 1.276 199 E HN -0.219 nan 8.360 nan 0.000 0.452 200 P HA -0.045 nan 4.420 nan 0.000 0.269 200 P C -0.401 176.899 177.300 -0.001 0.000 1.209 200 P CA -0.084 63.032 63.100 0.027 0.000 0.776 200 P CB 0.541 32.251 31.700 0.016 0.000 0.876 201 S N 1.965 117.670 115.700 0.008 0.000 2.519 201 S HA -0.000 4.470 4.470 -0.000 0.000 0.320 201 S C 1.136 175.653 174.600 -0.138 0.000 1.179 201 S CA 0.009 58.150 58.200 -0.098 0.000 1.173 201 S CB -1.103 62.026 63.200 -0.118 0.000 1.224 201 S HN 0.377 nan 8.310 nan 0.000 0.542 202 T N 4.859 119.337 114.554 -0.127 0.000 2.803 202 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 202 T C 2.079 176.694 174.700 -0.142 0.000 1.052 202 T CA 1.542 63.576 62.100 -0.110 0.000 1.136 202 T CB -0.401 68.412 68.868 -0.092 0.000 0.864 202 T HN 0.787 nan 8.240 nan 0.000 0.467 203 A N 0.880 123.578 122.820 -0.203 0.000 2.015 203 A HA 0.363 4.682 4.320 -0.000 0.000 0.219 203 A C 2.432 179.874 177.584 -0.236 0.000 1.163 203 A CA 1.475 53.380 52.037 -0.219 0.000 0.646 203 A CB -0.581 18.247 19.000 -0.286 0.000 0.806 203 A HN 0.523 nan 8.150 nan 0.000 0.448 204 A N 0.109 122.739 122.820 -0.316 0.000 2.197 204 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 204 A C 2.046 179.449 177.584 -0.302 0.000 1.180 204 A CA 0.687 52.454 52.037 -0.450 0.000 0.846 204 A CB -0.305 18.086 19.000 -1.015 0.000 0.884 204 A HN 0.632 nan 8.150 nan 0.000 0.487 205 R N 0.391 120.783 120.500 -0.180 0.000 2.096 205 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 205 R C 1.507 177.778 176.300 -0.049 0.000 1.139 205 R CA 2.107 58.159 56.100 -0.080 0.000 0.952 205 R CB -0.814 29.454 30.300 -0.053 0.000 0.854 205 R HN 0.348 nan 8.270 nan 0.000 0.436 206 N N 0.382 119.047 118.700 -0.057 0.000 2.573 206 N HA 0.024 4.764 4.740 -0.000 0.000 0.187 206 N C -0.079 175.421 175.510 -0.017 0.000 1.107 206 N CA 0.190 53.220 53.050 -0.033 0.000 0.918 206 N CB -0.056 38.410 38.487 -0.036 0.000 0.966 206 N HN 0.192 nan 8.380 nan 0.000 0.448 207 L N 0.967 122.180 121.223 -0.017 0.000 2.490 207 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 207 L C 0.617 177.512 176.870 0.042 0.000 1.201 207 L CA -0.688 54.167 54.840 0.025 0.000 0.869 207 L CB 0.216 42.307 42.059 0.053 0.000 1.123 207 L HN 0.109 nan 8.230 nan 0.000 0.484 208 A N 3.129 125.969 122.820 0.033 0.000 2.561 208 A HA 0.324 4.644 4.320 -0.000 0.000 0.251 208 A C 1.364 178.973 177.584 0.042 0.000 1.062 208 A CA 0.588 52.639 52.037 0.023 0.000 0.761 208 A CB -0.516 18.488 19.000 0.005 0.000 0.986 208 A HN 1.185 nan 8.150 nan 0.000 0.510 209 G N 1.123 109.947 108.800 0.040 0.000 2.189 209 G HA2 0.078 4.038 3.960 -0.000 0.000 0.267 209 G HA3 0.078 4.038 3.960 -0.000 0.000 0.267 209 G C 0.627 175.580 174.900 0.088 0.000 0.975 209 G CA 0.775 45.908 45.100 0.054 0.000 0.644 209 G HN 2.218 nan 8.290 nan 0.000 0.537 210 A N -0.414 122.475 122.820 0.115 0.000 2.322 210 A HA 0.636 4.956 4.320 -0.000 0.000 0.269 210 A C -0.064 177.608 177.584 0.146 0.000 1.094 210 A CA 0.055 52.207 52.037 0.192 0.000 0.807 210 A CB 0.657 19.834 19.000 0.294 0.000 1.047 210 A HN 0.242 nan 8.150 nan 0.000 0.487 211 D N 0.204 120.713 120.400 0.181 0.000 2.879 211 D HA 0.451 5.091 4.640 -0.000 0.000 0.236 211 D C -0.938 175.463 176.300 0.168 0.000 1.171 211 D CA -0.041 54.031 54.000 0.120 0.000 0.868 211 D CB 2.096 42.938 40.800 0.069 0.000 1.598 211 D HN 0.509 nan 8.370 nan 0.000 0.497 212 V N -0.892 119.091 119.914 0.115 0.000 2.581 212 V HA 0.998 5.118 4.120 -0.000 0.000 0.303 212 V C -0.400 175.735 176.094 0.067 0.000 1.041 212 V CA -0.468 61.907 62.300 0.125 0.000 0.907 212 V CB 1.281 33.150 31.823 0.077 0.000 0.994 212 V HN 0.679 nan 8.190 nan 0.000 0.442 213 A N 2.903 125.757 122.820 0.057 0.000 2.569 213 A HA 0.913 5.233 4.320 -0.000 0.000 0.290 213 A C -0.290 177.308 177.584 0.024 0.000 1.136 213 A CA -0.673 51.376 52.037 0.020 0.000 0.710 213 A CB 1.981 20.970 19.000 -0.018 0.000 1.303 213 A HN 0.923 nan 8.150 nan 0.000 0.413 214 T N 0.350 114.916 114.554 0.021 0.000 2.856 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.283 214 T C 1.326 176.048 174.700 0.037 0.000 1.008 214 T CA 0.364 62.485 62.100 0.036 0.000 0.997 214 T CB 1.545 70.435 68.868 0.036 0.000 0.992 214 T HN 1.284 nan 8.240 nan 0.000 0.454 215 A N 2.230 125.088 122.820 0.063 0.000 1.978 215 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 215 A C 2.372 179.998 177.584 0.070 0.000 1.170 215 A CA 2.372 54.463 52.037 0.091 0.000 0.636 215 A CB -0.848 18.233 19.000 0.135 0.000 0.810 215 A HN 0.870 nan 8.150 nan 0.000 0.448 216 S N 0.326 116.058 115.700 0.054 0.000 2.406 216 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 216 S C 1.287 175.905 174.600 0.031 0.000 1.020 216 S CA 1.164 59.389 58.200 0.041 0.000 0.965 216 S CB -0.312 62.909 63.200 0.035 0.000 0.798 216 S HN 0.847 nan 8.310 nan 0.000 0.488 217 E N 0.558 120.774 120.200 0.027 0.000 2.758 217 E HA 0.401 4.751 4.350 -0.000 0.000 0.215 217 E C -0.041 176.567 176.600 0.014 0.000 0.985 217 E CA -0.461 55.950 56.400 0.018 0.000 1.102 217 E CB 0.394 30.104 29.700 0.016 0.000 1.042 217 E HN 0.257 nan 8.360 nan 0.000 0.480 218 V N 2.714 122.636 119.914 0.014 0.000 2.655 218 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 218 V C -0.486 175.609 176.094 0.001 0.000 1.044 218 V CA 0.054 62.355 62.300 0.001 0.000 1.095 218 V CB 0.204 32.020 31.823 -0.013 0.000 0.952 218 V HN 0.565 nan 8.190 nan 0.000 0.485 219 N N 3.251 121.949 118.700 -0.004 0.000 2.815 219 N HA 0.431 5.171 4.740 -0.000 0.000 0.315 219 N C 0.575 176.081 175.510 -0.007 0.000 1.320 219 N CA -0.097 52.951 53.050 -0.004 0.000 0.846 219 N CB 0.839 39.326 38.487 -0.000 0.000 1.344 219 N HN 0.408 nan 8.380 nan 0.000 0.593 220 T N -0.637 113.913 114.554 -0.006 0.000 2.833 220 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 220 T C 1.123 175.822 174.700 -0.002 0.000 1.054 220 T CA 1.312 63.408 62.100 -0.007 0.000 1.135 220 T CB -0.317 68.548 68.868 -0.006 0.000 0.869 220 T HN 0.482 nan 8.240 nan 0.000 0.466 221 E N 1.266 121.466 120.200 0.000 0.000 2.017 221 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 221 E C 2.149 178.752 176.600 0.005 0.000 0.997 221 E CA 1.677 58.079 56.400 0.004 0.000 0.804 221 E CB -0.195 29.509 29.700 0.006 0.000 0.757 221 E HN 0.704 nan 8.360 nan 0.000 0.448 222 D N 0.676 121.076 120.400 -0.000 0.000 2.144 222 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 222 D C 1.839 178.132 176.300 -0.013 0.000 0.984 222 D CA 0.629 54.626 54.000 -0.004 0.000 0.834 222 D CB -0.358 40.435 40.800 -0.012 0.000 0.955 222 D HN 0.065 nan 8.370 nan 0.000 0.465 223 L N -0.034 121.180 121.223 -0.015 0.000 2.141 223 L HA 0.212 4.552 4.340 -0.000 0.000 0.209 223 L C 1.154 178.028 176.870 0.007 0.000 1.094 223 L CA 0.990 55.822 54.840 -0.013 0.000 0.763 223 L CB -0.680 41.372 42.059 -0.012 0.000 0.908 223 L HN 0.234 nan 8.230 nan 0.000 0.437 224 A N -0.252 122.575 122.820 0.011 0.000 3.370 224 A HA 0.471 4.791 4.320 -0.000 0.000 0.295 224 A C -2.477 175.118 177.584 0.019 0.000 1.030 224 A CA -0.957 51.093 52.037 0.022 0.000 0.883 224 A CB -0.252 18.756 19.000 0.014 0.000 1.191 224 A HN -0.037 nan 8.150 nan 0.000 0.507 225 P HA 0.081 nan 4.420 nan 0.000 0.261 225 P C 1.081 178.387 177.300 0.010 0.000 1.173 225 P CA 2.204 65.314 63.100 0.017 0.000 0.760 225 P CB 0.563 32.277 31.700 0.023 0.000 0.783 226 G N 2.915 111.720 108.800 0.007 0.000 2.168 226 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.257 226 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.257 226 G C 0.870 175.773 174.900 0.004 0.000 0.997 226 G CA 0.473 45.575 45.100 0.004 0.000 0.708 226 G HN 1.050 nan 8.290 nan 0.000 0.520 227 G N -1.760 107.043 108.800 0.006 0.000 2.162 227 G HA2 0.167 4.127 3.960 -0.000 0.000 0.260 227 G HA3 0.167 4.127 3.960 -0.000 0.000 0.260 227 G C 0.639 175.543 174.900 0.008 0.000 0.976 227 G CA 1.268 46.372 45.100 0.006 0.000 0.655 227 G HN 2.340 nan 8.290 nan 0.000 0.533 228 A N 0.645 123.471 122.820 0.010 0.000 2.260 228 A HA 0.779 5.099 4.320 -0.000 0.000 0.308 228 A C -1.911 175.688 177.584 0.025 0.000 1.254 228 A CA -1.358 50.688 52.037 0.014 0.000 0.874 228 A CB 1.112 20.117 19.000 0.007 0.000 1.153 228 A HN 0.149 nan 8.150 nan 0.000 0.527 229 P HA 0.461 nan 4.420 nan 0.000 0.277 229 P C 0.499 177.833 177.300 0.057 0.000 1.240 229 P CA 0.856 63.976 63.100 0.034 0.000 0.798 229 P CB 0.989 32.704 31.700 0.024 0.000 0.979 230 G N 0.684 109.521 108.800 0.062 0.000 2.742 230 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 230 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 230 G C -0.283 174.693 174.900 0.125 0.000 1.143 230 G CA -0.696 44.452 45.100 0.081 0.000 1.064 230 G HN 0.670 nan 8.290 nan 0.000 0.529 231 R N 0.303 120.850 120.500 0.078 0.000 2.349 231 R HA 0.545 4.885 4.340 -0.000 0.000 0.299 231 R C 0.529 176.633 176.300 -0.328 0.000 1.027 231 R CA -1.068 55.072 56.100 0.068 0.000 0.958 231 R CB 0.504 30.845 30.300 0.069 0.000 1.047 231 R HN 0.368 nan 8.270 nan 0.000 0.468 232 L N 4.565 125.184 121.223 -1.008 0.000 2.678 232 L HA 0.085 4.425 4.340 -0.000 0.000 0.276 232 L C -0.797 175.736 176.870 -0.562 0.000 1.142 232 L CA 1.241 55.572 54.840 -0.849 0.000 0.961 232 L CB 0.138 41.560 42.059 -1.062 0.000 1.291 232 L HN 0.646 nan 8.230 nan 0.000 0.476 233 T N 3.450 117.776 114.554 -0.380 0.000 2.948 233 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 233 T C -0.788 173.700 174.700 -0.353 0.000 1.019 233 T CA -0.468 61.412 62.100 -0.368 0.000 1.013 233 T CB 2.091 70.811 68.868 -0.247 0.000 1.117 233 T HN 0.401 nan 8.240 nan 0.000 0.533 234 V N 2.390 122.022 119.914 -0.471 0.000 2.462 234 V HA 0.627 4.747 4.120 -0.000 0.000 0.288 234 V C -1.580 174.355 176.094 -0.265 0.000 1.020 234 V CA -0.762 61.330 62.300 -0.347 0.000 0.857 234 V CB -0.067 31.427 31.823 -0.548 0.000 1.013 234 V HN 0.705 nan 8.190 nan 0.000 0.431 235 F N 3.155 123.007 119.950 -0.163 0.000 2.362 235 F HA 0.693 5.220 4.527 0.000 0.000 0.311 235 F C 1.084 176.839 175.800 -0.074 0.000 1.161 235 F CA -0.237 57.719 58.000 -0.074 0.000 1.085 235 F CB 1.406 40.388 39.000 -0.030 0.000 1.311 235 F HN 0.444 nan 8.300 nan 0.000 0.524 236 T N -0.010 114.674 114.554 0.217 0.000 2.855 236 T HA 0.203 4.552 4.350 -0.000 0.000 0.281 236 T C 0.783 175.568 174.700 0.142 0.000 1.007 236 T CA -0.435 61.754 62.100 0.149 0.000 1.009 236 T CB 1.433 70.408 68.868 0.177 0.000 0.983 236 T HN 0.663 nan 8.240 nan 0.000 0.455 237 E N 2.774 123.033 120.200 0.098 0.000 2.119 237 E HA -0.211 4.139 4.350 -0.000 0.000 0.221 237 E C 1.941 178.583 176.600 0.069 0.000 1.062 237 E CA 2.785 59.223 56.400 0.063 0.000 0.894 237 E CB -0.602 29.130 29.700 0.054 0.000 0.785 237 E HN 0.540 nan 8.360 nan 0.000 0.472 238 S N -0.097 115.653 115.700 0.083 0.000 2.382 238 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 238 S C 1.956 176.621 174.600 0.109 0.000 1.027 238 S CA 1.023 59.272 58.200 0.081 0.000 0.991 238 S CB -0.619 62.627 63.200 0.076 0.000 0.823 238 S HN 0.570 nan 8.310 nan 0.000 0.469 239 A N 1.837 124.747 122.820 0.151 0.000 1.865 239 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 239 A C 2.092 179.838 177.584 0.269 0.000 1.191 239 A CA 1.363 53.527 52.037 0.212 0.000 0.623 239 A CB -1.010 18.138 19.000 0.246 0.000 0.826 239 A HN 0.454 nan 8.150 nan 0.000 0.444 240 L N -0.854 120.518 121.223 0.248 0.000 2.051 240 L HA -0.292 4.048 4.340 -0.000 0.000 0.214 240 L C 2.890 179.796 176.870 0.060 0.000 1.076 240 L CA 1.705 56.585 54.840 0.066 0.000 0.758 240 L CB -0.446 41.541 42.059 -0.121 0.000 0.890 240 L HN 0.484 nan 8.230 nan 0.000 0.433 241 A N -0.818 122.039 122.820 0.062 0.000 1.898 241 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 241 A C 2.060 179.688 177.584 0.073 0.000 1.181 241 A CA 1.520 53.587 52.037 0.050 0.000 0.620 241 A CB -0.419 18.604 19.000 0.039 0.000 0.819 241 A HN 0.511 nan 8.150 nan 0.000 0.442 242 E N -0.412 119.845 120.200 0.094 0.000 2.017 242 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 242 E C 2.003 178.663 176.600 0.101 0.000 0.997 242 E CA 1.283 57.736 56.400 0.090 0.000 0.804 242 E CB -0.343 29.415 29.700 0.096 0.000 0.757 242 E HN 0.297 nan 8.360 nan 0.000 0.448 243 V N 1.605 121.610 119.914 0.152 0.000 2.313 243 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 243 V C 2.363 178.518 176.094 0.102 0.000 1.070 243 V CA 2.054 64.453 62.300 0.164 0.000 1.057 243 V CB -0.824 31.185 31.823 0.311 0.000 0.653 243 V HN 0.397 nan 8.190 nan 0.000 0.450 244 A N -0.745 122.143 122.820 0.113 0.000 1.997 244 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 244 A C 2.016 179.626 177.584 0.044 0.000 1.172 244 A CA 2.248 54.335 52.037 0.083 0.000 0.645 244 A CB -0.464 18.581 19.000 0.074 0.000 0.813 244 A HN 0.728 nan 8.150 nan 0.000 0.454 245 E N -0.861 119.364 120.200 0.041 0.000 2.479 245 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 245 E C 0.558 177.169 176.600 0.019 0.000 1.049 245 E CA -0.394 56.022 56.400 0.027 0.000 0.870 245 E CB 0.224 29.941 29.700 0.028 0.000 0.944 245 E HN 0.410 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.511 120.500 0.018 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.105 56.100 0.008 0.000 0.921 246 R CB 0.000 30.308 30.300 0.013 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535