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 2otj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Q N 1.035 120.793 119.800 -0.070 0.000 2.257 2 Q HA 0.872 5.212 4.340 -0.000 0.000 0.262 2 Q C -1.212 174.728 176.000 -0.100 0.000 0.997 2 Q CA -0.734 55.021 55.803 -0.079 0.000 0.873 2 Q CB 1.902 30.604 28.738 -0.060 0.000 1.312 2 Q HN 0.665 nan 8.270 nan 0.000 0.450 3 A N 1.227 123.979 122.820 -0.113 0.000 2.357 3 A HA 0.611 4.930 4.320 -0.000 0.000 0.295 3 A C -0.656 176.879 177.584 -0.081 0.000 1.121 3 A CA -0.815 51.151 52.037 -0.119 0.000 0.742 3 A CB 0.945 19.826 19.000 -0.199 0.000 1.181 3 A HN 0.651 nan 8.150 nan 0.000 0.454 4 T N 3.434 117.963 114.554 -0.043 0.000 2.888 4 T HA 0.326 4.676 4.350 -0.000 0.000 0.301 4 T C 0.411 175.073 174.700 -0.063 0.000 1.001 4 T CA 0.699 62.745 62.100 -0.090 0.000 1.147 4 T CB -0.187 68.617 68.868 -0.107 0.000 0.931 4 T HN 0.426 nan 8.240 nan 0.000 0.541 5 I N 2.948 123.426 120.570 -0.154 0.000 2.440 5 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 5 I C -0.611 175.385 176.117 -0.201 0.000 0.995 5 I CA -0.777 60.485 61.300 -0.063 0.000 1.306 5 I CB 0.861 38.830 38.000 -0.052 0.000 1.407 5 I HN 0.556 nan 8.210 nan 0.000 0.501 6 Y N 2.331 122.619 120.300 -0.021 0.000 2.446 6 Y HA 0.285 4.835 4.550 -0.000 0.000 0.345 6 Y C -0.181 175.727 175.900 0.013 0.000 0.984 6 Y CA -1.111 56.984 58.100 -0.008 0.000 1.058 6 Y CB 1.424 39.874 38.460 -0.017 0.000 1.220 6 Y HN 0.594 nan 8.280 nan 0.000 0.455 7 D N 0.292 120.785 120.400 0.155 0.000 2.432 7 D HA 0.209 4.849 4.640 -0.000 0.000 0.258 7 D C 0.596 176.981 176.300 0.142 0.000 1.146 7 D CA -0.615 53.456 54.000 0.118 0.000 1.015 7 D CB 0.844 41.685 40.800 0.069 0.000 1.107 7 D HN 0.497 nan 8.370 nan 0.000 0.529 8 L N -0.294 121.004 121.223 0.125 0.000 2.651 8 L HA -0.072 4.268 4.340 -0.000 0.000 0.236 8 L C 0.424 177.355 176.870 0.102 0.000 1.173 8 L CA 0.932 55.849 54.840 0.128 0.000 0.843 8 L CB -0.547 41.578 42.059 0.110 0.000 0.964 8 L HN 0.425 nan 8.230 nan 0.000 0.454 9 D N -0.454 120.004 120.400 0.096 0.000 2.441 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.210 9 D C 1.597 177.955 176.300 0.097 0.000 1.102 9 D CA 0.941 54.989 54.000 0.079 0.000 0.840 9 D CB 1.097 41.934 40.800 0.061 0.000 0.990 9 D HN 0.301 nan 8.370 nan 0.000 0.505 10 G N 1.417 110.302 108.800 0.143 0.000 2.157 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 10 G C 0.174 175.256 174.900 0.303 0.000 0.979 10 G CA -0.358 44.861 45.100 0.198 0.000 0.650 10 G HN 0.177 nan 8.290 nan 0.000 0.529 11 N N 1.214 120.029 118.700 0.191 0.000 2.509 11 N HA 0.499 5.239 4.740 -0.000 0.000 0.287 11 N C 0.851 176.341 175.510 -0.034 0.000 1.121 11 N CA 0.454 53.563 53.050 0.098 0.000 0.977 11 N CB 1.149 39.661 38.487 0.042 0.000 1.167 11 N HN 0.517 nan 8.380 nan 0.000 0.476 12 T N -1.895 112.542 114.554 -0.194 0.000 2.906 12 T HA 0.026 4.376 4.350 -0.000 0.000 0.320 12 T C 0.086 174.641 174.700 -0.241 0.000 1.088 12 T CA -0.126 61.715 62.100 -0.432 0.000 1.120 12 T CB 0.784 69.446 68.868 -0.343 0.000 1.000 12 T HN 0.472 nan 8.240 nan 0.000 0.550 13 D N 0.902 121.151 120.400 -0.251 0.000 3.285 13 D HA 0.364 5.004 4.640 -0.000 0.000 0.273 13 D C 0.680 176.911 176.300 -0.115 0.000 1.295 13 D CA 0.505 54.426 54.000 -0.131 0.000 0.762 13 D CB -0.020 40.733 40.800 -0.078 0.000 1.379 13 D HN 1.218 nan 8.370 nan 0.000 0.612 14 G N 1.973 110.702 108.800 -0.119 0.000 2.527 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.227 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.227 14 G C -0.706 174.127 174.900 -0.111 0.000 1.291 14 G CA 0.106 45.151 45.100 -0.093 0.000 0.904 14 G HN 0.585 nan 8.290 nan 0.000 0.577 15 E N -2.720 117.430 120.200 -0.084 0.000 2.470 15 E HA 0.500 4.850 4.350 -0.000 0.000 0.287 15 E C -1.204 175.356 176.600 -0.067 0.000 1.126 15 E CA -0.933 55.416 56.400 -0.084 0.000 0.902 15 E CB 0.991 30.638 29.700 -0.089 0.000 1.196 15 E HN 1.259 nan 8.360 nan 0.000 0.430 16 V N 0.644 120.515 119.914 -0.072 0.000 2.960 16 V HA 0.381 4.501 4.120 -0.000 0.000 0.315 16 V C -0.432 175.612 176.094 -0.084 0.000 1.087 16 V CA -1.087 61.173 62.300 -0.067 0.000 0.982 16 V CB 1.844 33.630 31.823 -0.061 0.000 1.039 16 V HN 0.730 nan 8.190 nan 0.000 0.437 17 D N 2.267 122.624 120.400 -0.071 0.000 2.417 17 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 17 D C -0.213 176.022 176.300 -0.108 0.000 1.166 17 D CA -0.131 53.824 54.000 -0.075 0.000 0.881 17 D CB 1.670 42.441 40.800 -0.048 0.000 1.164 17 D HN 0.329 nan 8.370 nan 0.000 0.467 18 L N 5.786 126.921 121.223 -0.147 0.000 2.369 18 L HA 0.192 4.532 4.340 -0.000 0.000 0.279 18 L C -2.038 174.763 176.870 -0.115 0.000 1.108 18 L CA -1.206 53.486 54.840 -0.247 0.000 0.852 18 L CB 0.163 42.034 42.059 -0.315 0.000 1.169 18 L HN 0.165 nan 8.230 nan 0.000 0.452 19 P HA -0.035 nan 4.420 nan 0.000 0.269 19 P C -0.097 177.295 177.300 0.153 0.000 1.205 19 P CA -0.060 63.090 63.100 0.083 0.000 0.780 19 P CB 0.675 32.453 31.700 0.131 0.000 0.858 20 D N 0.565 121.016 120.400 0.086 0.000 2.149 20 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 20 D C 1.832 178.170 176.300 0.062 0.000 1.001 20 D CA 1.801 55.838 54.000 0.062 0.000 0.849 20 D CB -0.949 39.868 40.800 0.028 0.000 0.939 20 D HN 0.305 nan 8.370 nan 0.000 0.449 21 V N -1.009 118.923 119.914 0.030 0.000 2.439 21 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 21 V C 2.004 178.009 176.094 -0.148 0.000 1.074 21 V CA 1.492 63.735 62.300 -0.096 0.000 1.076 21 V CB -1.363 30.328 31.823 -0.219 0.000 0.664 21 V HN 0.016 nan 8.190 nan 0.000 0.461 22 F N 0.979 120.894 119.950 -0.058 0.000 2.771 22 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 22 F C 2.217 177.993 175.800 -0.040 0.000 1.177 22 F CA 1.173 59.137 58.000 -0.060 0.000 1.450 22 F CB -0.470 38.470 39.000 -0.100 0.000 1.114 22 F HN 0.271 nan 8.300 nan 0.000 0.587 23 E N -1.051 119.208 120.200 0.098 0.000 2.498 23 E HA 0.067 4.417 4.350 -0.000 0.000 0.203 23 E C 0.299 176.911 176.600 0.020 0.000 1.013 23 E CA -0.046 56.387 56.400 0.055 0.000 0.927 23 E CB 0.352 30.079 29.700 0.045 0.000 1.012 23 E HN 0.058 nan 8.360 nan 0.000 0.482 24 T N 4.412 118.962 114.554 -0.005 0.000 2.853 24 T HA 0.067 4.417 4.350 -0.000 0.000 0.298 24 T C -2.242 172.452 174.700 -0.011 0.000 0.978 24 T CA -1.008 61.080 62.100 -0.021 0.000 1.152 24 T CB 0.587 69.424 68.868 -0.052 0.000 0.914 24 T HN 0.049 nan 8.240 nan 0.000 0.539 25 P HA 0.080 nan 4.420 nan 0.000 0.267 25 P C -0.177 177.122 177.300 -0.002 0.000 1.209 25 P CA -0.288 62.812 63.100 0.001 0.000 0.763 25 P CB 0.363 32.063 31.700 0.001 0.000 0.816 26 V N 5.168 125.085 119.914 0.005 0.000 2.617 26 V HA -0.038 4.082 4.120 -0.000 0.000 0.304 26 V C 1.310 177.406 176.094 0.004 0.000 1.040 26 V CA 0.813 63.116 62.300 0.005 0.000 1.149 26 V CB -0.571 31.261 31.823 0.015 0.000 0.914 26 V HN 0.551 nan 8.190 nan 0.000 0.487 27 R N 3.058 123.559 120.500 0.001 0.000 2.629 27 R HA 0.246 4.586 4.340 -0.000 0.000 0.277 27 R C 1.328 177.630 176.300 0.003 0.000 1.637 27 R CA 0.470 56.570 56.100 0.001 0.000 1.663 27 R CB 0.567 30.865 30.300 -0.004 0.000 1.228 27 R HN 0.871 nan 8.270 nan 0.000 0.632 28 S N 0.476 116.180 115.700 0.007 0.000 2.402 28 S HA -0.248 4.222 4.470 -0.000 0.000 0.233 28 S C 1.486 176.090 174.600 0.006 0.000 1.030 28 S CA 1.609 59.814 58.200 0.009 0.000 1.003 28 S CB -0.213 62.994 63.200 0.012 0.000 0.813 28 S HN 0.688 nan 8.310 nan 0.000 0.477 29 D N 1.958 122.361 120.400 0.005 0.000 2.117 29 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 29 D C 2.111 178.412 176.300 0.002 0.000 0.982 29 D CA 0.972 54.974 54.000 0.004 0.000 0.828 29 D CB -0.562 40.239 40.800 0.003 0.000 0.967 29 D HN 0.491 nan 8.370 nan 0.000 0.464 30 L N 0.145 121.368 121.223 0.001 0.000 2.109 30 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 30 L C 2.834 179.704 176.870 -0.001 0.000 1.086 30 L CA 0.504 55.343 54.840 -0.001 0.000 0.760 30 L CB -0.242 41.815 42.059 -0.004 0.000 0.910 30 L HN -0.011 nan 8.230 nan 0.000 0.437 31 I N -0.089 120.481 120.570 -0.000 0.000 2.163 31 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 31 I C 2.647 178.766 176.117 0.004 0.000 1.081 31 I CA 1.483 62.784 61.300 0.001 0.000 1.353 31 I CB -0.874 37.128 38.000 0.003 0.000 1.054 31 I HN 0.247 nan 8.210 nan 0.000 0.407 32 G N 0.771 109.575 108.800 0.005 0.000 2.450 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 1.707 176.611 174.900 0.005 0.000 1.130 32 G CA 0.985 46.089 45.100 0.006 0.000 0.760 32 G HN 0.336 nan 8.290 nan 0.000 0.557 33 K N 0.457 120.859 120.400 0.004 0.000 2.057 33 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 33 K C 2.750 179.352 176.600 0.003 0.000 1.050 33 K CA 1.133 57.422 56.287 0.003 0.000 0.935 33 K CB -0.273 32.228 32.500 0.002 0.000 0.715 33 K HN 0.197 nan 8.250 nan 0.000 0.439 34 A N 0.455 123.276 122.820 0.003 0.000 1.969 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 34 A C 2.118 179.705 177.584 0.005 0.000 1.169 34 A CA 1.213 53.252 52.037 0.002 0.000 0.635 34 A CB -0.304 18.696 19.000 0.000 0.000 0.810 34 A HN 0.171 nan 8.150 nan 0.000 0.445 35 V N -0.441 119.476 119.914 0.006 0.000 2.407 35 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 35 V C 2.548 178.647 176.094 0.008 0.000 1.041 35 V CA 1.886 64.190 62.300 0.008 0.000 1.040 35 V CB -0.710 31.118 31.823 0.009 0.000 0.671 35 V HN 0.518 nan 8.190 nan 0.000 0.455 36 R N -0.091 120.413 120.500 0.008 0.000 2.105 36 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 36 R C 2.360 178.665 176.300 0.009 0.000 1.135 36 R CA 1.625 57.730 56.100 0.008 0.000 0.967 36 R CB -0.441 29.863 30.300 0.007 0.000 0.861 36 R HN 0.549 nan 8.270 nan 0.000 0.442 37 A N 0.564 123.388 122.820 0.008 0.000 1.873 37 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 37 A C 2.302 179.892 177.584 0.009 0.000 1.186 37 A CA 1.511 53.553 52.037 0.008 0.000 0.616 37 A CB -0.650 18.354 19.000 0.006 0.000 0.823 37 A HN 0.423 nan 8.150 nan 0.000 0.442 38 A N -0.643 122.182 122.820 0.009 0.000 1.940 38 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 38 A C 2.118 179.709 177.584 0.011 0.000 1.176 38 A CA 1.741 53.784 52.037 0.009 0.000 0.631 38 A CB -0.569 18.436 19.000 0.009 0.000 0.814 38 A HN 0.666 nan 8.150 nan 0.000 0.446 39 Q N -0.929 118.877 119.800 0.011 0.000 2.172 39 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 39 Q C 2.394 178.403 176.000 0.014 0.000 0.964 39 Q CA 1.130 56.940 55.803 0.012 0.000 0.855 39 Q CB -0.292 28.453 28.738 0.011 0.000 0.918 39 Q HN 0.697 nan 8.270 nan 0.000 0.444 40 A N 1.509 124.338 122.820 0.015 0.000 1.872 40 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 40 A C 1.703 179.299 177.584 0.021 0.000 1.187 40 A CA 1.089 53.138 52.037 0.020 0.000 0.614 40 A CB -0.376 18.635 19.000 0.019 0.000 0.826 40 A HN 0.273 nan 8.150 nan 0.000 0.442 41 N N 0.375 119.085 118.700 0.017 0.000 2.430 41 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 41 N C 1.510 177.031 175.510 0.018 0.000 1.032 41 N CA 1.528 54.588 53.050 0.017 0.000 0.893 41 N CB -0.359 38.136 38.487 0.013 0.000 0.957 41 N HN 0.802 nan 8.380 nan 0.000 0.442 42 R N -0.315 120.196 120.500 0.018 0.000 2.334 42 R HA 0.236 4.576 4.340 -0.000 0.000 0.216 42 R C 0.051 176.364 176.300 0.021 0.000 0.905 42 R CA -0.244 55.867 56.100 0.018 0.000 1.064 42 R CB 0.182 30.491 30.300 0.014 0.000 1.046 42 R HN -0.239 nan 8.270 nan 0.000 0.508 43 K N 2.340 122.756 120.400 0.027 0.000 2.350 43 K HA 0.091 4.411 4.320 -0.000 0.000 0.279 43 K C -0.441 176.190 176.600 0.051 0.000 1.027 43 K CA 0.186 56.495 56.287 0.037 0.000 0.969 43 K CB 0.950 33.479 32.500 0.048 0.000 0.954 43 K HN 0.207 nan 8.250 nan 0.000 0.474 44 Q N 1.723 121.558 119.800 0.057 0.000 2.235 44 Q HA 0.180 4.520 4.340 -0.000 0.000 0.250 44 Q C -0.602 175.483 176.000 0.143 0.000 0.909 44 Q CA -0.830 55.017 55.803 0.074 0.000 0.910 44 Q CB 1.192 29.962 28.738 0.053 0.000 1.223 44 Q HN 0.496 nan 8.270 nan 0.000 0.432 45 D N 1.423 121.896 120.400 0.120 0.000 2.400 45 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 45 D C -0.506 175.927 176.300 0.221 0.000 1.157 45 D CA 0.773 54.851 54.000 0.130 0.000 0.889 45 D CB 0.454 41.283 40.800 0.048 0.000 1.199 45 D HN 0.428 nan 8.370 nan 0.000 0.436 46 Y N -1.987 118.315 120.300 0.003 0.000 2.900 46 Y HA 0.674 5.224 4.550 -0.000 0.000 0.318 46 Y C -0.291 175.611 175.900 0.003 0.000 1.457 46 Y CA -1.024 57.078 58.100 0.004 0.000 1.082 46 Y CB 1.199 39.661 38.460 0.004 0.000 1.419 46 Y HN 0.595 nan 8.280 nan 0.000 0.459 47 G N 0.481 109.312 108.800 0.052 0.000 2.307 47 G HA2 0.425 4.385 3.960 -0.000 0.000 0.348 47 G HA3 0.425 4.385 3.960 -0.000 0.000 0.348 47 G C -1.235 173.687 174.900 0.036 0.000 1.603 47 G CA -0.612 44.447 45.100 -0.068 0.000 0.961 47 G HN 1.231 nan 8.290 nan 0.000 0.686 48 S N 0.715 116.431 115.700 0.026 0.000 2.600 48 S HA 0.491 4.961 4.470 -0.000 0.000 0.265 48 S C 0.278 174.887 174.600 0.014 0.000 1.325 48 S CA -0.328 57.892 58.200 0.033 0.000 1.002 48 S CB 1.432 64.649 63.200 0.028 0.000 0.921 48 S HN 0.816 nan 8.310 nan 0.000 0.554 49 D N 0.819 121.235 120.400 0.027 0.000 2.493 49 D HA -0.021 4.619 4.640 -0.000 0.000 0.240 49 D C 1.160 177.461 176.300 0.002 0.000 1.142 49 D CA 0.069 54.089 54.000 0.034 0.000 0.872 49 D CB 0.567 41.405 40.800 0.062 0.000 1.173 49 D HN 0.547 nan 8.370 nan 0.000 0.467 50 E N 3.190 123.367 120.200 -0.038 0.000 2.171 50 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 50 E C 1.091 177.525 176.600 -0.277 0.000 0.997 50 E CA 1.313 57.602 56.400 -0.185 0.000 0.810 50 E CB -0.151 29.373 29.700 -0.292 0.000 0.738 50 E HN 0.690 nan 8.360 nan 0.000 0.467 51 Y N 0.013 120.308 120.300 -0.007 0.000 2.458 51 Y HA 0.318 4.868 4.550 -0.000 0.000 0.256 51 Y C 0.872 176.767 175.900 -0.009 0.000 1.159 51 Y CA -0.302 57.793 58.100 -0.009 0.000 1.261 51 Y CB 0.492 38.947 38.460 -0.008 0.000 1.119 51 Y HN -0.144 nan 8.280 nan 0.000 0.524 52 A N 0.652 123.537 122.820 0.107 0.000 2.545 52 A HA 0.357 4.677 4.320 -0.000 0.000 0.253 52 A C 1.590 179.204 177.584 0.050 0.000 1.074 52 A CA 1.067 53.145 52.037 0.068 0.000 0.760 52 A CB -0.924 18.101 19.000 0.041 0.000 1.005 52 A HN 0.904 nan 8.150 nan 0.000 0.506 53 G N 1.363 110.191 108.800 0.048 0.000 2.176 53 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 53 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 53 G C 0.557 175.482 174.900 0.041 0.000 0.979 53 G CA 0.534 45.653 45.100 0.032 0.000 0.641 53 G HN 0.859 nan 8.290 nan 0.000 0.530 54 L N -0.409 120.862 121.223 0.080 0.000 2.616 54 L HA 0.311 4.651 4.340 -0.000 0.000 0.229 54 L C 1.632 178.551 176.870 0.082 0.000 1.110 54 L CA -0.180 54.722 54.840 0.103 0.000 0.884 54 L CB 0.260 42.442 42.059 0.204 0.000 1.115 54 L HN 0.081 nan 8.230 nan 0.000 0.481 55 R N 0.538 121.068 120.500 0.051 0.000 3.701 55 R HA 0.215 4.554 4.340 -0.000 0.000 0.210 55 R C -0.248 176.048 176.300 -0.007 0.000 1.598 55 R CA 0.104 56.204 56.100 0.000 0.000 1.427 55 R CB 0.064 30.357 30.300 -0.012 0.000 1.339 55 R HN -0.096 nan 8.270 nan 0.000 0.720 56 T N 0.136 114.685 114.554 -0.007 0.000 2.977 56 T HA 0.251 4.601 4.350 -0.000 0.000 0.345 56 T C -2.462 172.226 174.700 -0.021 0.000 1.562 56 T CA -1.152 60.939 62.100 -0.015 0.000 1.090 56 T CB 1.586 70.447 68.868 -0.011 0.000 1.383 56 T HN 0.195 nan 8.240 nan 0.000 0.484 57 P HA 0.400 nan 4.420 nan 0.000 0.263 57 P C 0.273 177.539 177.300 -0.056 0.000 1.448 57 P CA -0.194 62.884 63.100 -0.037 0.000 0.983 57 P CB -0.270 31.409 31.700 -0.036 0.000 1.481 58 A N 0.801 123.587 122.820 -0.057 0.000 2.598 58 A HA -0.023 4.297 4.320 -0.000 0.000 0.239 58 A C 0.357 177.874 177.584 -0.111 0.000 1.032 58 A CA 0.748 52.734 52.037 -0.085 0.000 0.760 58 A CB -0.167 18.795 19.000 -0.063 0.000 0.946 58 A HN 0.285 nan 8.150 nan 0.000 0.512 59 E N 0.710 120.799 120.200 -0.185 0.000 2.336 59 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 59 E C -0.770 175.645 176.600 -0.309 0.000 0.906 59 E CA -0.673 55.598 56.400 -0.215 0.000 0.781 59 E CB 2.047 31.611 29.700 -0.228 0.000 1.261 59 E HN 0.611 nan 8.360 nan 0.000 0.436 60 S N 0.867 116.427 115.700 -0.234 0.000 2.508 60 S HA 0.240 4.710 4.470 -0.000 0.000 0.284 60 S C 0.331 174.790 174.600 -0.234 0.000 1.192 60 S CA -0.448 57.634 58.200 -0.197 0.000 1.070 60 S CB 0.217 63.368 63.200 -0.082 0.000 1.004 60 S HN 0.498 nan 8.310 nan 0.000 0.493 61 F N 3.945 123.865 119.950 -0.049 0.000 2.407 61 F HA 0.206 4.733 4.527 -0.000 0.000 0.299 61 F C 1.927 177.650 175.800 -0.128 0.000 1.097 61 F CA 0.888 58.851 58.000 -0.062 0.000 1.422 61 F CB -0.336 38.646 39.000 -0.029 0.000 1.067 61 F HN 0.985 nan 8.300 nan 0.000 0.539 62 G N -0.056 108.687 108.800 -0.095 0.000 2.632 62 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 62 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 62 G C -0.222 174.508 174.900 -0.283 0.000 1.341 62 G CA -0.549 44.275 45.100 -0.461 0.000 0.880 62 G HN 0.173 nan 8.290 nan 0.000 0.566 63 S N 0.224 115.817 115.700 -0.179 0.000 2.585 63 S HA 0.542 5.012 4.470 -0.000 0.000 0.273 63 S C 1.387 176.023 174.600 0.059 0.000 1.339 63 S CA 1.427 59.699 58.200 0.119 0.000 1.028 63 S CB 1.132 64.420 63.200 0.147 0.000 0.906 63 S HN 2.500 nan 8.310 nan 0.000 0.528 64 G N 1.572 110.411 108.800 0.066 0.000 2.797 64 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.195 64 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.195 64 G C 0.312 175.212 174.900 0.000 0.000 1.026 64 G CA -0.157 44.956 45.100 0.023 0.000 0.759 64 G HN 0.700 nan 8.290 nan 0.000 0.475 65 R N 0.677 121.178 120.500 0.002 0.000 2.700 65 R HA 0.529 4.869 4.340 -0.000 0.000 0.399 65 R C 1.186 177.485 176.300 -0.001 0.000 1.115 65 R CA 0.375 56.458 56.100 -0.029 0.000 1.058 65 R CB 0.311 30.550 30.300 -0.101 0.000 1.389 65 R HN 1.429 nan 8.270 nan 0.000 0.582 66 G N 1.279 110.093 108.800 0.023 0.000 2.323 66 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 66 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 66 G C -0.366 174.557 174.900 0.038 0.000 1.040 66 G CA 0.638 45.753 45.100 0.025 0.000 0.942 66 G HN 0.511 nan 8.290 nan 0.000 0.506 67 Q N -0.884 118.960 119.800 0.072 0.000 2.387 67 Q HA 0.770 5.110 4.340 -0.000 0.000 0.273 67 Q C 0.208 176.291 176.000 0.137 0.000 1.089 67 Q CA 0.107 55.968 55.803 0.098 0.000 0.824 67 Q CB 1.742 30.554 28.738 0.124 0.000 1.367 67 Q HN 0.997 nan 8.270 nan 0.000 0.443 68 A N 1.937 124.819 122.820 0.103 0.000 2.401 68 A HA 0.199 4.519 4.320 -0.000 0.000 0.259 68 A C -0.821 176.879 177.584 0.194 0.000 1.103 68 A CA -0.063 52.020 52.037 0.077 0.000 0.789 68 A CB -0.074 18.947 19.000 0.036 0.000 1.035 68 A HN 0.902 nan 8.150 nan 0.000 0.491 69 H N 1.498 120.591 119.070 0.039 0.000 3.629 69 H HA 0.255 4.811 4.556 -0.000 0.000 0.245 69 H C -0.678 174.662 175.328 0.020 0.000 1.599 69 H CA -0.363 55.707 56.048 0.036 0.000 1.557 69 H CB -0.397 29.380 29.762 0.025 0.000 1.823 69 H HN 0.277 nan 8.280 nan 0.000 0.614 70 V N 4.002 123.995 119.914 0.133 0.000 2.487 70 V HA 0.186 4.306 4.120 -0.000 0.000 0.298 70 V C -2.069 174.036 176.094 0.019 0.000 1.028 70 V CA -2.356 59.983 62.300 0.065 0.000 0.860 70 V CB 1.950 33.807 31.823 0.056 0.000 0.991 70 V HN 0.441 nan 8.190 nan 0.000 0.427 71 P HA 0.185 nan 4.420 nan 0.000 0.263 71 P C -0.686 176.576 177.300 -0.064 0.000 1.195 71 P CA 0.309 63.371 63.100 -0.064 0.000 0.762 71 P CB 0.330 32.001 31.700 -0.048 0.000 0.799 72 K N 2.499 122.824 120.400 -0.125 0.000 2.435 72 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 72 K C -1.304 175.228 176.600 -0.113 0.000 0.954 72 K CA -0.976 55.262 56.287 -0.081 0.000 0.820 72 K CB 2.217 34.710 32.500 -0.012 0.000 1.292 72 K HN 0.220 nan 8.250 nan 0.000 0.436 73 L N 1.842 123.040 121.223 -0.042 0.000 2.516 73 L HA 0.287 4.627 4.340 -0.000 0.000 0.267 73 L C -1.405 175.471 176.870 0.010 0.000 0.957 73 L CA 0.024 54.845 54.840 -0.032 0.000 0.860 73 L CB 1.556 43.594 42.059 -0.036 0.000 1.265 73 L HN 0.676 nan 8.230 nan 0.000 0.403 74 D N 3.971 124.392 120.400 0.034 0.000 2.870 74 D HA -0.165 4.475 4.640 -0.000 0.000 0.228 74 D C 1.047 177.383 176.300 0.061 0.000 1.147 74 D CA 1.811 55.839 54.000 0.046 0.000 0.757 74 D CB -1.227 39.589 40.800 0.026 0.000 1.091 74 D HN 1.279 nan 8.370 nan 0.000 0.429 75 G N -1.027 107.831 108.800 0.096 0.000 2.168 75 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.263 75 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.263 75 G C 0.312 175.256 174.900 0.072 0.000 0.977 75 G CA 0.523 45.685 45.100 0.104 0.000 0.659 75 G HN 0.417 nan 8.290 nan 0.000 0.533 76 R N 0.572 121.102 120.500 0.050 0.000 2.338 76 R HA 0.753 5.093 4.340 -0.000 0.000 0.317 76 R C 0.568 176.883 176.300 0.026 0.000 0.968 76 R CA 0.245 56.364 56.100 0.033 0.000 0.849 76 R CB 1.208 31.521 30.300 0.021 0.000 1.128 76 R HN 0.646 nan 8.270 nan 0.000 0.448 77 A N 3.154 125.990 122.820 0.027 0.000 2.425 77 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 77 A C -0.105 177.482 177.584 0.006 0.000 1.084 77 A CA 0.043 52.090 52.037 0.018 0.000 0.781 77 A CB 0.369 19.384 19.000 0.024 0.000 1.019 77 A HN 0.587 nan 8.150 nan 0.000 0.490 78 R N -0.682 119.816 120.500 -0.004 0.000 2.810 78 R HA 0.637 4.977 4.340 -0.000 0.000 0.266 78 R C 1.000 177.296 176.300 -0.008 0.000 1.061 78 R CA 0.009 56.105 56.100 -0.005 0.000 0.943 78 R CB 0.635 30.929 30.300 -0.010 0.000 1.237 78 R HN 0.968 nan 8.270 nan 0.000 0.459 79 R N -0.813 119.685 120.500 -0.005 0.000 1.227 79 R HA -0.242 4.098 4.340 -0.000 0.000 0.022 79 R C -0.205 176.089 176.300 -0.010 0.000 0.961 79 R CA 2.107 58.204 56.100 -0.004 0.000 1.953 79 R CB -1.957 28.339 30.300 -0.007 0.000 0.169 79 R HN 0.520 nan 8.270 nan 0.000 0.722 80 V N -0.107 119.800 119.914 -0.012 0.000 2.843 80 V HA -0.006 4.114 4.120 -0.000 0.000 0.305 80 V C -1.468 174.615 176.094 -0.018 0.000 1.120 80 V CA 0.134 62.424 62.300 -0.017 0.000 1.254 80 V CB 0.379 32.196 31.823 -0.010 0.000 0.901 80 V HN 0.385 nan 8.190 nan 0.000 0.503 81 P HA -0.198 nan 4.420 nan 0.000 0.217 81 P C 1.582 178.872 177.300 -0.017 0.000 1.148 81 P CA 1.839 64.920 63.100 -0.033 0.000 0.828 81 P CB -0.049 31.618 31.700 -0.055 0.000 0.783 82 Q N -0.837 118.957 119.800 -0.011 0.000 2.444 82 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 82 Q C 0.318 176.319 176.000 0.001 0.000 0.948 82 Q CA 0.299 56.100 55.803 -0.003 0.000 0.946 82 Q CB -0.240 28.497 28.738 -0.001 0.000 1.027 82 Q HN 0.045 nan 8.270 nan 0.000 0.513 83 A N 0.982 123.802 122.820 0.000 0.000 2.312 83 A HA 0.531 4.851 4.320 -0.000 0.000 0.326 83 A C -0.182 177.404 177.584 0.004 0.000 1.172 83 A CA -0.650 51.389 52.037 0.004 0.000 0.821 83 A CB 1.274 20.277 19.000 0.004 0.000 1.166 83 A HN 0.115 nan 8.150 nan 0.000 0.493 84 V N 3.972 123.890 119.914 0.007 0.000 2.673 84 V HA 0.104 4.224 4.120 -0.000 0.000 0.303 84 V C 0.670 176.769 176.094 0.007 0.000 1.046 84 V CA 0.511 62.815 62.300 0.007 0.000 1.126 84 V CB 0.369 32.197 31.823 0.009 0.000 0.934 84 V HN 1.042 nan 8.190 nan 0.000 0.487 85 K N 0.982 121.386 120.400 0.007 0.000 3.553 85 K HA -0.145 4.175 4.320 -0.000 0.000 0.303 85 K C 0.617 177.221 176.600 0.007 0.000 1.327 85 K CA 1.152 57.444 56.287 0.008 0.000 0.983 85 K CB -1.929 30.576 32.500 0.008 0.000 1.275 85 K HN 1.034 nan 8.250 nan 0.000 0.453 86 G N 1.440 110.242 108.800 0.003 0.000 2.572 86 G HA2 0.369 4.328 3.960 -0.000 0.000 0.261 86 G HA3 0.369 4.328 3.960 -0.000 0.000 0.261 86 G C 0.313 175.210 174.900 -0.004 0.000 1.197 86 G CA -0.187 44.912 45.100 -0.001 0.000 0.870 86 G HN 0.352 nan 8.290 nan 0.000 0.548 87 R N -0.840 119.654 120.500 -0.010 0.000 2.811 87 R HA 0.275 4.615 4.340 -0.000 0.000 0.265 87 R C 0.047 176.329 176.300 -0.030 0.000 1.026 87 R CA -0.105 55.984 56.100 -0.018 0.000 1.142 87 R CB 0.293 30.575 30.300 -0.030 0.000 1.027 87 R HN 0.279 nan 8.270 nan 0.000 0.465 88 S N 0.700 116.382 115.700 -0.031 0.000 2.439 88 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 88 S C 1.217 175.772 174.600 -0.076 0.000 1.170 88 S CA -0.024 58.156 58.200 -0.033 0.000 1.054 88 S CB 1.045 64.238 63.200 -0.011 0.000 0.956 88 S HN 0.705 nan 8.310 nan 0.000 0.490 89 A N 4.796 127.548 122.820 -0.114 0.000 1.859 89 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 89 A C 0.883 178.219 177.584 -0.414 0.000 1.198 89 A CA 1.455 53.328 52.037 -0.273 0.000 0.629 89 A CB -0.460 18.366 19.000 -0.291 0.000 0.830 89 A HN 0.914 nan 8.150 nan 0.000 0.446 90 H N -0.738 118.321 119.070 -0.019 0.000 2.380 90 H HA 0.329 4.885 4.556 -0.000 0.000 0.231 90 H C -2.520 172.792 175.328 -0.027 0.000 1.415 90 H CA -1.667 54.366 56.048 -0.026 0.000 1.433 90 H CB 0.095 29.845 29.762 -0.021 0.000 1.544 90 H HN 0.495 nan 8.280 nan 0.000 0.503 91 P HA 0.321 nan 4.420 nan 0.000 0.282 91 P C -2.710 174.576 177.300 -0.024 0.000 1.287 91 P CA -1.678 61.432 63.100 0.017 0.000 0.792 91 P CB 0.623 32.321 31.700 -0.003 0.000 1.163 92 P HA 0.205 nan 4.420 nan 0.000 0.269 92 P C -0.592 176.571 177.300 -0.228 0.000 1.209 92 P CA 0.380 63.345 63.100 -0.224 0.000 0.776 92 P CB 0.299 31.811 31.700 -0.314 0.000 0.876 93 K N 1.106 121.343 120.400 -0.272 0.000 2.427 93 K HA 0.282 4.602 4.320 -0.000 0.000 0.252 93 K C 0.849 177.333 176.600 -0.194 0.000 0.931 93 K CA -0.589 55.589 56.287 -0.182 0.000 0.793 93 K CB 1.529 33.962 32.500 -0.113 0.000 1.211 93 K HN 0.183 nan 8.250 nan 0.000 0.426 94 T N 1.806 116.281 114.554 -0.131 0.000 2.720 94 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 94 T C 0.985 175.644 174.700 -0.068 0.000 1.037 94 T CA 1.815 63.863 62.100 -0.087 0.000 1.144 94 T CB -0.057 68.786 68.868 -0.042 0.000 0.864 94 T HN 0.576 nan 8.240 nan 0.000 0.444 95 E N 1.174 121.337 120.200 -0.062 0.000 2.331 95 E HA -0.032 4.318 4.350 -0.000 0.000 0.199 95 E C 0.989 177.561 176.600 -0.047 0.000 1.008 95 E CA 0.587 56.959 56.400 -0.046 0.000 0.843 95 E CB -0.162 29.512 29.700 -0.043 0.000 0.761 95 E HN 0.432 nan 8.360 nan 0.000 0.507 96 K N 1.807 122.167 120.400 -0.067 0.000 2.448 96 K HA -0.051 4.269 4.320 -0.000 0.000 0.278 96 K C -0.433 176.145 176.600 -0.038 0.000 1.009 96 K CA -0.172 56.079 56.287 -0.059 0.000 0.995 96 K CB 0.477 32.925 32.500 -0.088 0.000 0.917 96 K HN -0.141 nan 8.250 nan 0.000 0.481 97 D N 3.913 124.299 120.400 -0.024 0.000 2.339 97 D HA 0.078 4.718 4.640 -0.000 0.000 0.241 97 D C -0.068 176.230 176.300 -0.004 0.000 1.183 97 D CA -0.007 53.986 54.000 -0.011 0.000 0.859 97 D CB 0.616 41.410 40.800 -0.009 0.000 1.067 97 D HN 0.495 nan 8.370 nan 0.000 0.484 98 R N 1.708 122.212 120.500 0.007 0.000 2.466 98 R HA 0.123 4.463 4.340 -0.000 0.000 0.279 98 R C 0.631 176.945 176.300 0.022 0.000 0.976 98 R CA -0.326 55.787 56.100 0.022 0.000 1.081 98 R CB 0.337 30.665 30.300 0.046 0.000 1.215 98 R HN 0.347 nan 8.270 nan 0.000 0.546 99 S N 0.045 115.753 115.700 0.014 0.000 2.651 99 S HA 0.570 5.040 4.470 -0.000 0.000 0.291 99 S C -0.164 174.442 174.600 0.009 0.000 1.141 99 S CA -0.788 57.420 58.200 0.013 0.000 1.027 99 S CB 1.395 64.601 63.200 0.011 0.000 1.043 99 S HN 0.071 nan 8.310 nan 0.000 0.530 100 L N 1.621 122.850 121.223 0.009 0.000 2.365 100 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 100 L C -0.784 176.089 176.870 0.005 0.000 1.000 100 L CA -0.908 53.936 54.840 0.006 0.000 0.819 100 L CB 1.928 43.992 42.059 0.007 0.000 1.284 100 L HN 0.625 nan 8.230 nan 0.000 0.418 101 D N 1.854 122.256 120.400 0.003 0.000 2.294 101 D HA 0.714 5.354 4.640 -0.000 0.000 0.250 101 D C -1.083 175.218 176.300 0.002 0.000 1.058 101 D CA -0.025 53.976 54.000 0.002 0.000 0.950 101 D CB 1.911 42.712 40.800 0.001 0.000 1.158 101 D HN 0.083 nan 8.370 nan 0.000 0.453 102 L N 1.839 123.063 121.223 0.002 0.000 2.588 102 L HA 0.319 4.659 4.340 -0.000 0.000 0.263 102 L C -1.417 175.453 176.870 0.000 0.000 0.935 102 L CA -0.582 54.258 54.840 0.001 0.000 0.891 102 L CB 1.607 43.667 42.059 0.001 0.000 1.318 102 L HN 0.208 nan 8.230 nan 0.000 0.409 103 N N 2.969 121.669 118.700 -0.001 0.000 2.454 103 N HA 0.089 4.829 4.740 -0.000 0.000 0.254 103 N C 0.575 176.084 175.510 -0.001 0.000 1.228 103 N CA -0.037 53.012 53.050 -0.001 0.000 0.900 103 N CB 0.647 39.133 38.487 -0.001 0.000 1.089 103 N HN 0.561 nan 8.380 nan 0.000 0.449 104 D N 1.730 122.130 120.400 -0.001 0.000 2.123 104 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 104 D C 1.152 177.450 176.300 -0.003 0.000 0.992 104 D CA 1.406 55.405 54.000 -0.002 0.000 0.833 104 D CB 0.168 40.967 40.800 -0.001 0.000 0.954 104 D HN 0.514 nan 8.370 nan 0.000 0.455 105 K N 0.671 121.069 120.400 -0.004 0.000 2.026 105 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 105 K C 2.149 178.745 176.600 -0.006 0.000 1.048 105 K CA 0.841 57.124 56.287 -0.005 0.000 0.929 105 K CB -0.098 32.399 32.500 -0.004 0.000 0.713 105 K HN 0.130 nan 8.250 nan 0.000 0.439 106 E N 0.712 120.909 120.200 -0.005 0.000 2.110 106 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 106 E C 2.180 178.776 176.600 -0.006 0.000 0.988 106 E CA 0.949 57.346 56.400 -0.005 0.000 0.804 106 E CB 0.157 29.855 29.700 -0.003 0.000 0.745 106 E HN 0.145 nan 8.360 nan 0.000 0.458 107 R N 0.148 120.645 120.500 -0.005 0.000 2.075 107 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 107 R C 2.215 178.510 176.300 -0.009 0.000 1.114 107 R CA 1.327 57.423 56.100 -0.005 0.000 0.972 107 R CB 0.040 30.338 30.300 -0.003 0.000 0.869 107 R HN 0.208 nan 8.270 nan 0.000 0.437 108 Q N 0.358 120.152 119.800 -0.010 0.000 2.084 108 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 108 Q C 2.094 178.082 176.000 -0.021 0.000 0.978 108 Q CA 1.418 57.212 55.803 -0.014 0.000 0.844 108 Q CB -0.157 28.574 28.738 -0.012 0.000 0.898 108 Q HN 0.201 nan 8.270 nan 0.000 0.426 109 L N 0.652 121.864 121.223 -0.019 0.000 2.079 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 109 L C 2.055 178.909 176.870 -0.026 0.000 1.081 109 L CA 2.156 56.982 54.840 -0.022 0.000 0.752 109 L CB -0.824 41.225 42.059 -0.016 0.000 0.896 109 L HN 0.135 nan 8.230 nan 0.000 0.433 110 A N -1.252 121.556 122.820 -0.020 0.000 1.930 110 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 110 A C 2.251 179.819 177.584 -0.026 0.000 1.175 110 A CA 1.713 53.739 52.037 -0.018 0.000 0.627 110 A CB -0.993 18.001 19.000 -0.011 0.000 0.815 110 A HN 0.306 nan 8.150 nan 0.000 0.443 111 V N 0.206 120.103 119.914 -0.027 0.000 2.295 111 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 111 V C 2.649 178.705 176.094 -0.063 0.000 1.049 111 V CA 2.328 64.608 62.300 -0.034 0.000 1.024 111 V CB -0.851 30.956 31.823 -0.027 0.000 0.648 111 V HN 0.544 nan 8.190 nan 0.000 0.447 112 R N -0.193 120.264 120.500 -0.073 0.000 2.073 112 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 112 R C 2.650 178.876 176.300 -0.123 0.000 1.134 112 R CA 1.634 57.665 56.100 -0.115 0.000 0.952 112 R CB -0.666 29.581 30.300 -0.088 0.000 0.850 112 R HN 0.438 nan 8.270 nan 0.000 0.433 113 S N 0.268 115.924 115.700 -0.073 0.000 2.399 113 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 113 S C 1.963 176.532 174.600 -0.050 0.000 1.022 113 S CA 1.127 59.295 58.200 -0.054 0.000 0.983 113 S CB -0.076 63.107 63.200 -0.029 0.000 0.803 113 S HN 0.458 nan 8.310 nan 0.000 0.480 114 A N 1.151 123.941 122.820 -0.049 0.000 1.897 114 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 114 A C 2.023 179.583 177.584 -0.040 0.000 1.181 114 A CA 1.024 53.045 52.037 -0.027 0.000 0.620 114 A CB -0.693 18.297 19.000 -0.016 0.000 0.821 114 A HN 0.486 nan 8.150 nan 0.000 0.443 115 L N -0.080 121.073 121.223 -0.118 0.000 1.989 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 115 L C 2.956 179.670 176.870 -0.260 0.000 1.071 115 L CA 2.108 56.802 54.840 -0.243 0.000 0.749 115 L CB -1.373 40.367 42.059 -0.531 0.000 0.890 115 L HN 0.414 nan 8.230 nan 0.000 0.431 116 A N -0.931 121.740 122.820 -0.248 0.000 1.940 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 116 A C 2.365 179.984 177.584 0.059 0.000 1.176 116 A CA 1.856 53.855 52.037 -0.064 0.000 0.631 116 A CB -0.854 18.111 19.000 -0.058 0.000 0.814 116 A HN 0.461 nan 8.150 nan 0.000 0.446 117 A N -1.286 121.553 122.820 0.031 0.000 2.121 117 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 117 A C 2.125 179.756 177.584 0.079 0.000 1.154 117 A CA 1.876 53.945 52.037 0.053 0.000 0.679 117 A CB -0.916 18.106 19.000 0.038 0.000 0.795 117 A HN 0.428 nan 8.150 nan 0.000 0.458 118 T N 0.082 114.710 114.554 0.122 0.000 2.904 118 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 118 T C 1.894 176.670 174.700 0.127 0.000 1.059 118 T CA 1.184 63.373 62.100 0.148 0.000 1.137 118 T CB -0.192 68.863 68.868 0.311 0.000 0.879 118 T HN 0.542 nan 8.240 nan 0.000 0.467 119 A N 0.989 123.922 122.820 0.188 0.000 2.238 119 A HA 0.092 4.412 4.320 -0.000 0.000 0.208 119 A C 0.855 178.464 177.584 0.042 0.000 1.177 119 A CA 0.129 52.221 52.037 0.092 0.000 0.804 119 A CB -0.028 19.062 19.000 0.151 0.000 0.823 119 A HN 0.274 nan 8.150 nan 0.000 0.482 120 D N 0.088 120.519 120.400 0.052 0.000 2.472 120 D HA 0.533 5.173 4.640 -0.000 0.000 0.234 120 D C 1.169 177.504 176.300 0.058 0.000 1.088 120 D CA 0.366 54.395 54.000 0.049 0.000 0.882 120 D CB 1.167 42.001 40.800 0.056 0.000 1.037 120 D HN 0.081 nan 8.370 nan 0.000 0.520 121 A N 4.014 126.870 122.820 0.060 0.000 1.958 121 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 121 A C 1.699 179.408 177.584 0.209 0.000 1.178 121 A CA 1.478 53.595 52.037 0.133 0.000 0.642 121 A CB -0.087 19.004 19.000 0.152 0.000 0.816 121 A HN 0.560 nan 8.150 nan 0.000 0.453 122 D N -0.201 120.277 120.400 0.130 0.000 2.117 122 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 122 D C 2.036 178.404 176.300 0.114 0.000 0.982 122 D CA 1.016 55.081 54.000 0.109 0.000 0.828 122 D CB -0.299 40.542 40.800 0.068 0.000 0.967 122 D HN 0.463 nan 8.370 nan 0.000 0.464 123 L N 0.740 122.024 121.223 0.102 0.000 1.994 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 123 L C 2.642 179.597 176.870 0.142 0.000 1.071 123 L CA 0.796 55.694 54.840 0.097 0.000 0.745 123 L CB -0.444 41.662 42.059 0.078 0.000 0.892 123 L HN -0.071 nan 8.230 nan 0.000 0.431 124 V N 0.082 120.095 119.914 0.165 0.000 2.453 124 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 124 V C 2.596 178.939 176.094 0.415 0.000 1.068 124 V CA 1.889 64.326 62.300 0.229 0.000 1.070 124 V CB -0.957 30.899 31.823 0.055 0.000 0.664 124 V HN 0.526 nan 8.190 nan 0.000 0.461 125 A N -0.744 122.301 122.820 0.375 0.000 1.975 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 125 A C 1.955 179.607 177.584 0.113 0.000 1.170 125 A CA 1.360 53.536 52.037 0.233 0.000 0.656 125 A CB -0.363 18.671 19.000 0.056 0.000 0.821 125 A HN 0.499 nan 8.150 nan 0.000 0.449 126 D N -0.510 119.954 120.400 0.107 0.000 2.149 126 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 126 D C 2.017 178.348 176.300 0.052 0.000 0.972 126 D CA 0.723 54.758 54.000 0.059 0.000 0.835 126 D CB -0.283 40.548 40.800 0.052 0.000 0.966 126 D HN 0.410 nan 8.370 nan 0.000 0.476 127 R N -0.406 120.148 120.500 0.089 0.000 2.127 127 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 127 R C 1.223 177.497 176.300 -0.043 0.000 1.134 127 R CA 1.595 57.726 56.100 0.052 0.000 0.975 127 R CB 0.124 30.504 30.300 0.134 0.000 0.865 127 R HN 0.330 nan 8.270 nan 0.000 0.447 128 G N -1.540 107.245 108.800 -0.025 0.000 2.624 128 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.190 128 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.190 128 G C -0.552 174.301 174.900 -0.078 0.000 1.008 128 G CA -0.128 44.916 45.100 -0.094 0.000 0.731 128 G HN 0.469 nan 8.290 nan 0.000 0.478 129 H N 1.925 121.057 119.070 0.104 0.000 3.064 129 H HA 0.407 4.963 4.556 -0.000 0.000 0.329 129 H C -0.005 175.417 175.328 0.157 0.000 1.020 129 H CA 0.724 56.870 56.048 0.162 0.000 1.402 129 H CB 0.646 30.549 29.762 0.236 0.000 1.379 129 H HN 0.081 nan 8.280 nan 0.000 0.594 130 E N 3.834 124.171 120.200 0.228 0.000 2.109 130 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 130 E C -0.784 175.917 176.600 0.169 0.000 0.954 130 E CA -0.405 56.030 56.400 0.057 0.000 0.779 130 E CB 0.849 30.557 29.700 0.013 0.000 1.093 130 E HN 0.494 nan 8.360 nan 0.000 0.401 131 F N -1.031 118.932 119.950 0.021 0.000 2.741 131 F HA 0.498 5.025 4.527 -0.000 0.000 0.313 131 F C -1.099 174.702 175.800 0.002 0.000 1.153 131 F CA -1.365 56.638 58.000 0.004 0.000 0.931 131 F CB 1.258 40.249 39.000 -0.015 0.000 1.335 131 F HN -0.030 nan 8.300 nan 0.000 0.460 132 D N 1.161 121.686 120.400 0.209 0.000 2.441 132 D HA 0.418 5.058 4.640 -0.000 0.000 0.287 132 D C -0.831 175.584 176.300 0.191 0.000 1.198 132 D CA -0.202 53.864 54.000 0.110 0.000 0.894 132 D CB 0.903 41.736 40.800 0.055 0.000 1.070 132 D HN 0.686 nan 8.370 nan 0.000 0.499 133 R N 0.633 121.338 120.500 0.342 0.000 2.739 133 R HA 0.316 4.656 4.340 -0.000 0.000 0.271 133 R C -0.602 175.830 176.300 0.220 0.000 1.010 133 R CA -0.474 55.754 56.100 0.214 0.000 0.897 133 R CB 1.635 31.995 30.300 0.101 0.000 1.236 133 R HN -0.060 nan 8.270 nan 0.000 0.466 134 D N 0.610 121.077 120.400 0.112 0.000 2.615 134 D HA 0.052 4.692 4.640 -0.000 0.000 0.259 134 D C -0.371 175.959 176.300 0.049 0.000 0.999 134 D CA 0.718 54.774 54.000 0.094 0.000 0.938 134 D CB 0.345 41.184 40.800 0.065 0.000 1.121 134 D HN 0.440 nan 8.370 nan 0.000 0.487 135 E N 0.349 120.560 120.200 0.018 0.000 2.373 135 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 135 E C -0.635 175.914 176.600 -0.086 0.000 1.073 135 E CA -0.149 56.239 56.400 -0.019 0.000 0.894 135 E CB 2.045 31.750 29.700 0.008 0.000 1.008 135 E HN -0.252 nan 8.360 nan 0.000 0.420 136 V N 2.880 122.728 119.914 -0.110 0.000 2.971 136 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 136 V C -2.467 173.544 176.094 -0.138 0.000 1.470 136 V CA -1.465 60.736 62.300 -0.164 0.000 0.966 136 V CB 2.309 33.993 31.823 -0.231 0.000 1.156 136 V HN 0.623 nan 8.190 nan 0.000 0.441 137 P HA 0.181 nan 4.420 nan 0.000 0.271 137 P C -0.516 176.711 177.300 -0.122 0.000 1.244 137 P CA 0.084 63.135 63.100 -0.083 0.000 0.793 137 P CB 0.816 32.581 31.700 0.109 0.000 0.984 138 V N 1.478 121.312 119.914 -0.134 0.000 2.432 138 V HA 0.115 4.235 4.120 -0.000 0.000 0.271 138 V C 0.594 176.642 176.094 -0.078 0.000 1.046 138 V CA -0.242 61.953 62.300 -0.174 0.000 0.945 138 V CB 1.081 32.736 31.823 -0.280 0.000 0.992 138 V HN 0.228 nan 8.190 nan 0.000 0.471 139 V N 6.126 126.029 119.914 -0.019 0.000 2.435 139 V HA 0.605 4.725 4.120 -0.000 0.000 0.290 139 V C -0.075 176.071 176.094 0.087 0.000 1.030 139 V CA -0.435 61.885 62.300 0.033 0.000 0.881 139 V CB 1.821 33.645 31.823 0.001 0.000 0.983 139 V HN 0.609 nan 8.190 nan 0.000 0.445 140 V N 2.733 122.671 119.914 0.039 0.000 3.040 140 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 140 V C 0.192 176.337 176.094 0.085 0.000 1.115 140 V CA -0.731 61.604 62.300 0.058 0.000 0.998 140 V CB 2.662 34.442 31.823 -0.072 0.000 1.042 140 V HN 0.995 nan 8.190 nan 0.000 0.433 141 S N 0.497 116.264 115.700 0.111 0.000 2.572 141 S HA 0.093 4.563 4.470 -0.000 0.000 0.279 141 S C 0.581 175.267 174.600 0.144 0.000 1.341 141 S CA -0.356 57.907 58.200 0.104 0.000 1.043 141 S CB 0.568 63.822 63.200 0.090 0.000 0.887 141 S HN 0.712 nan 8.310 nan 0.000 0.516 142 D N 1.011 121.482 120.400 0.119 0.000 2.357 142 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 142 D C 0.779 177.162 176.300 0.139 0.000 0.973 142 D CA 0.913 54.992 54.000 0.133 0.000 0.912 142 D CB -0.331 40.523 40.800 0.091 0.000 0.900 142 D HN 0.602 nan 8.370 nan 0.000 0.501 143 D N -0.508 119.970 120.400 0.130 0.000 2.350 143 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 143 D C 1.591 177.969 176.300 0.130 0.000 0.968 143 D CA 0.063 54.125 54.000 0.104 0.000 0.894 143 D CB -0.303 40.548 40.800 0.085 0.000 0.909 143 D HN 0.260 nan 8.370 nan 0.000 0.520 144 F N 1.863 121.842 119.950 0.049 0.000 2.216 144 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 144 F C 1.925 177.747 175.800 0.037 0.000 1.085 144 F CA 1.144 59.176 58.000 0.053 0.000 1.326 144 F CB 0.109 39.159 39.000 0.084 0.000 1.027 144 F HN -0.128 nan 8.300 nan 0.000 0.497 145 E N -0.246 119.980 120.200 0.043 0.000 2.401 145 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 145 E C 0.940 177.470 176.600 -0.117 0.000 1.023 145 E CA 0.934 57.303 56.400 -0.052 0.000 0.859 145 E CB -0.184 29.547 29.700 0.052 0.000 0.780 145 E HN 0.525 nan 8.360 nan 0.000 0.523 146 D N 0.000 120.340 120.400 -0.100 0.000 2.349 146 D HA 0.077 4.717 4.640 -0.000 0.000 0.214 146 D C 0.631 176.855 176.300 -0.127 0.000 1.063 146 D CA 0.079 54.027 54.000 -0.087 0.000 0.847 146 D CB 0.413 41.191 40.800 -0.037 0.000 0.933 146 D HN 0.110 nan 8.370 nan 0.000 0.513 147 L N 0.388 121.479 121.223 -0.220 0.000 2.467 147 L HA 0.038 4.378 4.340 -0.000 0.000 0.270 147 L C 1.442 178.192 176.870 -0.199 0.000 1.205 147 L CA -0.186 54.522 54.840 -0.220 0.000 0.828 147 L CB 1.370 43.226 42.059 -0.338 0.000 1.101 147 L HN -0.196 nan 8.230 nan 0.000 0.479 148 V N -0.740 119.088 119.914 -0.143 0.000 3.103 148 V HA 0.100 4.220 4.120 -0.000 0.000 0.229 148 V C 0.349 176.380 176.094 -0.106 0.000 1.304 148 V CA 0.165 62.395 62.300 -0.117 0.000 1.298 148 V CB 0.428 32.203 31.823 -0.080 0.000 1.093 148 V HN 0.569 nan 8.190 nan 0.000 0.489 149 K N 1.388 121.736 120.400 -0.086 0.000 2.298 149 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 149 K C 1.108 177.661 176.600 -0.077 0.000 1.032 149 K CA 0.128 56.374 56.287 -0.069 0.000 0.958 149 K CB 1.160 33.632 32.500 -0.047 0.000 0.978 149 K HN 0.200 nan 8.250 nan 0.000 0.472 150 T N 2.178 116.690 114.554 -0.069 0.000 2.746 150 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 150 T C 1.642 176.321 174.700 -0.035 0.000 1.039 150 T CA 1.232 63.292 62.100 -0.067 0.000 1.142 150 T CB 0.096 68.932 68.868 -0.054 0.000 0.866 150 T HN 0.451 nan 8.240 nan 0.000 0.444 151 Q N 0.882 120.667 119.800 -0.025 0.000 2.152 151 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 151 Q C 2.233 178.228 176.000 -0.009 0.000 0.985 151 Q CA 1.287 57.082 55.803 -0.013 0.000 0.863 151 Q CB -0.263 28.465 28.738 -0.016 0.000 0.904 151 Q HN 0.674 nan 8.270 nan 0.000 0.422 152 E N -0.088 120.103 120.200 -0.015 0.000 2.150 152 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 152 E C 1.954 178.574 176.600 0.033 0.000 0.985 152 E CA 0.901 57.300 56.400 -0.001 0.000 0.814 152 E CB 0.170 29.860 29.700 -0.018 0.000 0.752 152 E HN 0.116 nan 8.360 nan 0.000 0.466 153 V N 0.654 120.588 119.914 0.032 0.000 3.041 153 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 153 V C 2.061 178.238 176.094 0.139 0.000 1.105 153 V CA 0.767 63.140 62.300 0.121 0.000 1.125 153 V CB 0.077 31.939 31.823 0.064 0.000 0.730 153 V HN 0.114 nan 8.190 nan 0.000 0.479 154 V N -0.495 119.462 119.914 0.073 0.000 2.346 154 V HA -0.162 3.957 4.120 -0.000 0.000 0.244 154 V C 2.522 178.604 176.094 -0.020 0.000 1.037 154 V CA 2.075 64.403 62.300 0.048 0.000 1.029 154 V CB -0.406 31.409 31.823 -0.014 0.000 0.663 154 V HN 0.541 nan 8.190 nan 0.000 0.454 155 S N 0.286 115.978 115.700 -0.013 0.000 2.370 155 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 155 S C 1.906 176.520 174.600 0.022 0.000 1.033 155 S CA 1.791 59.981 58.200 -0.016 0.000 1.011 155 S CB -0.429 62.770 63.200 -0.001 0.000 0.852 155 S HN 0.423 nan 8.310 nan 0.000 0.457 156 L N 1.889 123.154 121.223 0.069 0.000 2.046 156 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 156 L C 1.922 178.836 176.870 0.073 0.000 1.077 156 L CA 1.638 56.534 54.840 0.093 0.000 0.747 156 L CB -0.738 41.421 42.059 0.167 0.000 0.896 156 L HN 0.297 nan 8.230 nan 0.000 0.432 157 L N -0.902 120.387 121.223 0.110 0.000 2.093 157 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 157 L C 2.488 179.416 176.870 0.097 0.000 1.085 157 L CA 1.326 56.239 54.840 0.122 0.000 0.755 157 L CB -0.568 41.635 42.059 0.240 0.000 0.904 157 L HN 0.356 nan 8.230 nan 0.000 0.435 158 E N 0.201 120.427 120.200 0.042 0.000 2.106 158 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 158 E C 2.324 178.935 176.600 0.019 0.000 0.984 158 E CA 1.059 57.463 56.400 0.006 0.000 0.806 158 E CB -0.122 29.515 29.700 -0.106 0.000 0.750 158 E HN 0.488 nan 8.360 nan 0.000 0.458 159 A N 1.256 124.084 122.820 0.014 0.000 1.902 159 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 159 A C 2.051 179.635 177.584 -0.000 0.000 1.181 159 A CA 1.018 53.066 52.037 0.018 0.000 0.623 159 A CB -0.537 18.483 19.000 0.032 0.000 0.818 159 A HN 0.156 nan 8.150 nan 0.000 0.443 160 L N -0.233 120.969 121.223 -0.034 0.000 2.650 160 L HA -0.011 4.329 4.340 -0.000 0.000 0.235 160 L C -0.278 176.557 176.870 -0.058 0.000 1.149 160 L CA 0.269 55.039 54.840 -0.116 0.000 0.887 160 L CB -0.639 41.294 42.059 -0.209 0.000 1.021 160 L HN 0.414 nan 8.230 nan 0.000 0.441 161 D N -0.751 119.656 120.400 0.013 0.000 2.772 161 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 161 D C 0.895 177.250 176.300 0.091 0.000 1.143 161 D CA 0.582 54.616 54.000 0.056 0.000 0.700 161 D CB -1.241 39.590 40.800 0.052 0.000 1.076 161 D HN 0.211 nan 8.370 nan 0.000 0.430 162 V N -0.737 119.226 119.914 0.083 0.000 3.548 162 V HA -0.043 4.077 4.120 -0.000 0.000 0.279 162 V C 1.811 177.980 176.094 0.124 0.000 1.446 162 V CA 0.590 62.941 62.300 0.084 0.000 1.023 162 V CB 0.388 32.188 31.823 -0.038 0.000 0.820 162 V HN 0.316 nan 8.190 nan 0.000 0.438 163 H N 1.539 120.644 119.070 0.057 0.000 2.456 163 H HA -0.071 4.485 4.556 -0.000 0.000 0.296 163 H C 2.065 177.437 175.328 0.074 0.000 1.079 163 H CA 1.687 57.777 56.048 0.070 0.000 1.322 163 H CB 0.153 29.951 29.762 0.059 0.000 1.388 163 H HN 0.394 nan 8.280 nan 0.000 0.538 164 A N 0.075 122.930 122.820 0.057 0.000 2.076 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 164 A C 2.079 179.646 177.584 -0.028 0.000 1.160 164 A CA 1.852 53.891 52.037 0.003 0.000 0.653 164 A CB -0.492 18.539 19.000 0.052 0.000 0.801 164 A HN 0.617 nan 8.150 nan 0.000 0.455 165 D N -0.389 120.020 120.400 0.015 0.000 2.224 165 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 165 D C 1.609 177.904 176.300 -0.008 0.000 0.965 165 D CA 0.816 54.852 54.000 0.060 0.000 0.852 165 D CB -0.160 40.730 40.800 0.150 0.000 0.947 165 D HN 0.509 nan 8.370 nan 0.000 0.494 166 I N 0.163 120.660 120.570 -0.121 0.000 2.617 166 I HA -0.116 4.054 4.170 -0.000 0.000 0.256 166 I C 1.309 177.328 176.117 -0.164 0.000 1.167 166 I CA 0.557 61.770 61.300 -0.145 0.000 1.469 166 I CB -0.065 37.809 38.000 -0.209 0.000 1.098 166 I HN -0.080 nan 8.210 nan 0.000 0.436 167 D N 0.774 121.044 120.400 -0.218 0.000 2.219 167 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 167 D C 2.143 178.413 176.300 -0.050 0.000 0.970 167 D CA 0.757 54.690 54.000 -0.112 0.000 0.851 167 D CB -0.136 40.618 40.800 -0.076 0.000 0.943 167 D HN 0.272 nan 8.370 nan 0.000 0.488 168 R N 0.757 121.231 120.500 -0.043 0.000 2.066 168 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 168 R C 1.825 178.115 176.300 -0.016 0.000 1.131 168 R CA 1.300 57.387 56.100 -0.022 0.000 0.955 168 R CB -0.071 30.222 30.300 -0.012 0.000 0.851 168 R HN 0.033 nan 8.270 nan 0.000 0.432 169 A N 0.257 123.070 122.820 -0.012 0.000 2.235 169 A HA -0.063 4.257 4.320 -0.000 0.000 0.208 169 A C 0.584 178.165 177.584 -0.004 0.000 1.172 169 A CA 0.658 52.694 52.037 -0.002 0.000 0.786 169 A CB -0.135 18.874 19.000 0.016 0.000 0.804 169 A HN 0.376 nan 8.150 nan 0.000 0.479 170 D N 0.837 121.230 120.400 -0.012 0.000 3.085 170 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 170 D C -0.492 175.806 176.300 -0.003 0.000 1.232 170 D CA 0.214 54.209 54.000 -0.009 0.000 0.913 170 D CB -0.366 40.428 40.800 -0.010 0.000 1.108 170 D HN 0.466 nan 8.370 nan 0.000 0.468 171 E N 0.102 120.303 120.200 0.002 0.000 2.404 171 E HA 0.140 4.490 4.350 -0.000 0.000 0.298 171 E C -0.717 175.898 176.600 0.026 0.000 0.908 171 E CA -0.618 55.790 56.400 0.012 0.000 0.808 171 E CB 1.182 30.890 29.700 0.012 0.000 1.380 171 E HN 0.223 nan 8.360 nan 0.000 0.392 172 T N 0.157 114.734 114.554 0.038 0.000 2.910 172 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 172 T C 0.063 174.844 174.700 0.135 0.000 1.015 172 T CA -0.750 61.402 62.100 0.087 0.000 1.094 172 T CB 1.685 70.598 68.868 0.075 0.000 0.968 172 T HN 0.245 nan 8.240 nan 0.000 0.521 173 K N 2.641 123.126 120.400 0.141 0.000 2.235 173 K HA 0.407 4.727 4.320 -0.000 0.000 0.266 173 K C -0.807 175.845 176.600 0.086 0.000 0.980 173 K CA -0.834 55.508 56.287 0.092 0.000 0.849 173 K CB 0.919 33.448 32.500 0.048 0.000 1.098 173 K HN 0.703 nan 8.250 nan 0.000 0.445 174 I N 5.603 126.180 120.570 0.011 0.000 2.281 174 I HA 0.081 4.251 4.170 -0.000 0.000 0.293 174 I C 0.193 176.249 176.117 -0.102 0.000 1.085 174 I CA -0.386 60.829 61.300 -0.143 0.000 1.257 174 I CB 0.684 38.579 38.000 -0.174 0.000 1.430 174 I HN 0.495 nan 8.210 nan 0.000 0.489 175 K N 4.617 124.954 120.400 -0.104 0.000 2.518 175 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 175 K C 0.266 176.825 176.600 -0.068 0.000 0.974 175 K CA -0.252 55.995 56.287 -0.067 0.000 0.986 175 K CB 0.494 32.960 32.500 -0.056 0.000 0.901 175 K HN 0.657 nan 8.250 nan 0.000 0.497 176 A N 1.842 124.635 122.820 -0.045 0.000 2.331 176 A HA 0.629 4.949 4.320 -0.000 0.000 0.283 176 A C 0.475 178.036 177.584 -0.038 0.000 1.142 176 A CA 0.434 52.447 52.037 -0.040 0.000 0.812 176 A CB 0.256 19.240 19.000 -0.028 0.000 1.074 176 A HN 0.825 nan 8.150 nan 0.000 0.497 177 G N 0.761 109.538 108.800 -0.039 0.000 2.541 177 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 177 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 177 G C 0.122 174.998 174.900 -0.041 0.000 1.286 177 G CA -0.059 45.020 45.100 -0.035 0.000 0.894 177 G HN 0.748 nan 8.290 nan 0.000 0.575 178 Q N -0.003 119.776 119.800 -0.035 0.000 2.541 178 Q HA 0.014 4.354 4.340 -0.000 0.000 0.215 178 Q C 2.567 178.543 176.000 -0.040 0.000 0.977 178 Q CA 1.109 56.891 55.803 -0.036 0.000 0.934 178 Q CB -0.152 28.569 28.738 -0.029 0.000 0.988 178 Q HN 0.956 nan 8.270 nan 0.000 0.521 179 G N 0.789 109.563 108.800 -0.042 0.000 2.469 179 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 179 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 179 G C 1.388 176.261 174.900 -0.045 0.000 1.136 179 G CA 1.090 46.165 45.100 -0.042 0.000 0.759 179 G HN 0.409 nan 8.290 nan 0.000 0.562 180 S N 1.232 116.896 115.700 -0.059 0.000 2.378 180 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 180 S C 2.657 177.228 174.600 -0.049 0.000 1.052 180 S CA 2.181 60.337 58.200 -0.073 0.000 1.084 180 S CB -0.636 62.510 63.200 -0.090 0.000 0.950 180 S HN 0.759 nan 8.310 nan 0.000 0.440 181 A N 0.947 123.743 122.820 -0.040 0.000 2.125 181 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 181 A C 2.012 179.582 177.584 -0.023 0.000 1.156 181 A CA 1.132 53.151 52.037 -0.029 0.000 0.671 181 A CB -0.381 18.603 19.000 -0.026 0.000 0.794 181 A HN 0.707 nan 8.150 nan 0.000 0.459 182 R N -1.580 118.905 120.500 -0.026 0.000 2.507 182 R HA 0.316 4.656 4.340 -0.000 0.000 0.298 182 R C 0.936 177.229 176.300 -0.013 0.000 0.999 182 R CA 0.406 56.492 56.100 -0.022 0.000 1.082 182 R CB 0.147 30.427 30.300 -0.033 0.000 1.246 182 R HN 0.573 nan 8.270 nan 0.000 0.553 183 G N 1.997 110.793 108.800 -0.007 0.000 2.132 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 183 G C 0.402 175.313 174.900 0.018 0.000 0.989 183 G CA -0.256 44.850 45.100 0.010 0.000 0.676 183 G HN 0.345 nan 8.290 nan 0.000 0.522 184 R N -0.134 120.365 120.500 -0.001 0.000 2.865 184 R HA 0.295 4.635 4.340 -0.000 0.000 0.370 184 R C 1.747 178.033 176.300 -0.024 0.000 1.168 184 R CA 0.052 56.154 56.100 0.003 0.000 1.058 184 R CB 0.355 30.649 30.300 -0.010 0.000 1.419 184 R HN 0.362 nan 8.270 nan 0.000 0.580 185 K N 0.412 120.782 120.400 -0.050 0.000 2.002 185 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 185 K C -0.056 176.381 176.600 -0.271 0.000 1.048 185 K CA 1.467 57.629 56.287 -0.209 0.000 0.930 185 K CB 0.133 32.430 32.500 -0.339 0.000 0.714 185 K HN 0.065 nan 8.250 nan 0.000 0.438 186 Y N -0.325 119.972 120.300 -0.005 0.000 2.480 186 Y HA 0.321 4.871 4.550 -0.000 0.000 0.323 186 Y C 0.060 175.957 175.900 -0.004 0.000 1.267 186 Y CA -0.720 57.378 58.100 -0.004 0.000 1.336 186 Y CB 1.220 39.678 38.460 -0.003 0.000 1.361 186 Y HN 0.109 nan 8.280 nan 0.000 0.518 187 R N 0.248 120.866 120.500 0.197 0.000 2.753 187 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 187 R C -2.029 174.320 176.300 0.082 0.000 1.034 187 R CA -1.104 55.056 56.100 0.099 0.000 0.869 187 R CB 1.417 31.751 30.300 0.056 0.000 1.264 187 R HN 0.823 nan 8.270 nan 0.000 0.481 188 R N 0.778 121.308 120.500 0.049 0.000 2.734 188 R HA 0.625 4.965 4.340 -0.000 0.000 0.271 188 R C -2.798 173.513 176.300 0.018 0.000 1.021 188 R CA -1.976 54.144 56.100 0.033 0.000 0.893 188 R CB 1.359 31.674 30.300 0.025 0.000 1.244 188 R HN 0.508 nan 8.270 nan 0.000 0.464 189 P HA 0.101 nan 4.420 nan 0.000 0.269 189 P C -1.047 176.256 177.300 0.004 0.000 1.217 189 P CA -0.174 62.920 63.100 -0.009 0.000 0.783 189 P CB 0.581 32.268 31.700 -0.022 0.000 0.898 190 A N 1.294 124.112 122.820 -0.003 0.000 2.274 190 A HA 0.526 4.846 4.320 -0.000 0.000 0.309 190 A C 0.805 178.439 177.584 0.083 0.000 1.226 190 A CA -0.013 52.049 52.037 0.041 0.000 0.853 190 A CB 0.136 19.164 19.000 0.047 0.000 1.146 190 A HN 0.565 nan 8.150 nan 0.000 0.518 191 S N 3.343 119.120 115.700 0.128 0.000 3.997 191 S HA 0.575 5.045 4.470 -0.000 0.000 0.204 191 S C 0.344 175.046 174.600 0.171 0.000 1.001 191 S CA -0.361 57.957 58.200 0.198 0.000 1.662 191 S CB -0.603 62.674 63.200 0.129 0.000 0.765 191 S HN 0.559 nan 8.310 nan 0.000 0.681 192 I N 2.213 122.824 120.570 0.068 0.000 2.474 192 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 192 I C -0.553 175.496 176.117 -0.114 0.000 1.048 192 I CA -0.541 60.671 61.300 -0.146 0.000 1.383 192 I CB 0.968 38.767 38.000 -0.335 0.000 1.412 192 I HN 0.403 nan 8.210 nan 0.000 0.531 193 L N 7.293 128.361 121.223 -0.259 0.000 2.282 193 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 193 L C -1.249 175.413 176.870 -0.347 0.000 1.033 193 L CA 0.253 55.002 54.840 -0.151 0.000 0.807 193 L CB 0.603 42.563 42.059 -0.164 0.000 1.209 193 L HN 0.244 nan 8.230 nan 0.000 0.423 194 F N 5.357 125.239 119.950 -0.114 0.000 2.332 194 F HA 0.435 4.962 4.527 -0.000 0.000 0.368 194 F C -0.086 175.640 175.800 -0.123 0.000 1.110 194 F CA -0.659 57.275 58.000 -0.111 0.000 1.087 194 F CB 1.354 40.386 39.000 0.054 0.000 1.235 194 F HN 0.123 nan 8.300 nan 0.000 0.470 195 V N 3.565 123.374 119.914 -0.174 0.000 2.364 195 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 195 V C 0.382 176.482 176.094 0.010 0.000 1.036 195 V CA -0.494 61.710 62.300 -0.162 0.000 0.880 195 V CB 0.782 32.318 31.823 -0.478 0.000 0.991 195 V HN 0.878 nan 8.190 nan 0.000 0.460 196 T N 1.338 115.953 114.554 0.102 0.000 2.849 196 T HA 0.452 4.802 4.350 -0.000 0.000 0.272 196 T C 0.870 175.643 174.700 0.122 0.000 1.046 196 T CA 0.203 62.397 62.100 0.157 0.000 0.983 196 T CB 1.750 70.733 68.868 0.192 0.000 1.721 196 T HN 0.405 nan 8.240 nan 0.000 0.594 197 S N -1.263 114.505 115.700 0.113 0.000 2.931 197 S HA 0.139 4.609 4.470 -0.000 0.000 0.251 197 S C 1.140 175.780 174.600 0.066 0.000 1.078 197 S CA 0.109 58.363 58.200 0.090 0.000 0.835 197 S CB -0.275 62.980 63.200 0.091 0.000 0.798 197 S HN 0.652 nan 8.310 nan 0.000 0.495 198 D N 1.285 121.721 120.400 0.060 0.000 2.146 198 D HA 0.184 4.824 4.640 -0.000 0.000 0.209 198 D C 0.201 176.521 176.300 0.033 0.000 0.973 198 D CA 0.963 54.987 54.000 0.041 0.000 0.860 198 D CB 0.180 41.000 40.800 0.033 0.000 1.015 198 D HN 0.515 nan 8.370 nan 0.000 0.465 199 E N -0.295 119.925 120.200 0.033 0.000 2.390 199 E HA 0.374 4.724 4.350 -0.000 0.000 0.277 199 E C -2.720 173.897 176.600 0.029 0.000 0.939 199 E CA -1.905 54.509 56.400 0.022 0.000 0.769 199 E CB 2.762 32.465 29.700 0.005 0.000 1.251 199 E HN -0.192 nan 8.360 nan 0.000 0.450 200 P HA -0.063 nan 4.420 nan 0.000 0.267 200 P C -0.455 176.848 177.300 0.005 0.000 1.200 200 P CA 0.017 63.136 63.100 0.032 0.000 0.772 200 P CB 0.525 32.238 31.700 0.020 0.000 0.855 201 S N 1.872 117.582 115.700 0.017 0.000 2.560 201 S HA 0.003 4.473 4.470 -0.000 0.000 0.323 201 S C 1.155 175.680 174.600 -0.125 0.000 1.191 201 S CA 0.030 58.182 58.200 -0.080 0.000 1.231 201 S CB -0.959 62.198 63.200 -0.071 0.000 1.224 201 S HN 0.381 nan 8.310 nan 0.000 0.545 202 T N 4.997 119.479 114.554 -0.120 0.000 2.788 202 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 202 T C 2.115 176.731 174.700 -0.139 0.000 1.044 202 T CA 1.393 63.430 62.100 -0.106 0.000 1.139 202 T CB -0.387 68.428 68.868 -0.088 0.000 0.867 202 T HN 0.768 nan 8.240 nan 0.000 0.454 203 A N 1.069 123.772 122.820 -0.196 0.000 1.969 203 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 203 A C 2.502 179.944 177.584 -0.236 0.000 1.169 203 A CA 1.576 53.484 52.037 -0.215 0.000 0.635 203 A CB -0.712 18.119 19.000 -0.282 0.000 0.810 203 A HN 0.523 nan 8.150 nan 0.000 0.445 204 A N 0.381 123.008 122.820 -0.321 0.000 1.997 204 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 204 A C 2.091 179.485 177.584 -0.317 0.000 1.178 204 A CA 0.878 52.635 52.037 -0.467 0.000 0.698 204 A CB -0.411 17.956 19.000 -1.054 0.000 0.842 204 A HN 0.642 nan 8.150 nan 0.000 0.458 205 R N 0.390 120.769 120.500 -0.202 0.000 2.159 205 R HA -0.267 4.073 4.340 -0.000 0.000 0.252 205 R C 1.509 177.771 176.300 -0.064 0.000 1.144 205 R CA 2.259 58.300 56.100 -0.098 0.000 0.961 205 R CB -0.913 29.350 30.300 -0.062 0.000 0.877 205 R HN 0.405 nan 8.270 nan 0.000 0.444 206 N N 0.259 118.918 118.700 -0.068 0.000 2.550 206 N HA 0.048 4.788 4.740 -0.000 0.000 0.186 206 N C -0.135 175.359 175.510 -0.025 0.000 1.110 206 N CA 0.153 53.178 53.050 -0.041 0.000 0.912 206 N CB 0.007 38.469 38.487 -0.041 0.000 0.968 206 N HN 0.202 nan 8.380 nan 0.000 0.448 207 L N 1.110 122.315 121.223 -0.029 0.000 2.499 207 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 207 L C 0.601 177.492 176.870 0.034 0.000 1.195 207 L CA -0.735 54.113 54.840 0.014 0.000 0.882 207 L CB 0.276 42.355 42.059 0.033 0.000 1.133 207 L HN 0.105 nan 8.230 nan 0.000 0.483 208 A N 3.297 126.135 122.820 0.030 0.000 2.573 208 A HA 0.292 4.612 4.320 -0.000 0.000 0.250 208 A C 1.417 179.027 177.584 0.043 0.000 1.049 208 A CA 0.648 52.698 52.037 0.022 0.000 0.767 208 A CB -0.553 18.451 19.000 0.008 0.000 0.965 208 A HN 1.196 nan 8.150 nan 0.000 0.514 209 G N 1.243 110.068 108.800 0.040 0.000 2.196 209 G HA2 0.060 4.019 3.960 -0.000 0.000 0.268 209 G HA3 0.060 4.019 3.960 -0.000 0.000 0.268 209 G C 0.681 175.637 174.900 0.092 0.000 0.975 209 G CA 0.849 45.983 45.100 0.057 0.000 0.648 209 G HN 2.273 nan 8.290 nan 0.000 0.538 210 A N -0.322 122.568 122.820 0.117 0.000 2.386 210 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 210 A C 0.027 177.698 177.584 0.144 0.000 1.082 210 A CA 0.271 52.424 52.037 0.193 0.000 0.789 210 A CB 0.507 19.659 19.000 0.253 0.000 1.025 210 A HN 0.260 nan 8.150 nan 0.000 0.490 211 D N 0.373 120.881 120.400 0.180 0.000 2.787 211 D HA 0.449 5.089 4.640 -0.000 0.000 0.246 211 D C -0.872 175.525 176.300 0.162 0.000 1.150 211 D CA -0.037 54.033 54.000 0.117 0.000 0.864 211 D CB 2.083 42.926 40.800 0.072 0.000 1.481 211 D HN 0.486 nan 8.370 nan 0.000 0.509 212 V N -0.657 119.323 119.914 0.110 0.000 2.483 212 V HA 0.999 5.119 4.120 -0.000 0.000 0.295 212 V C -0.331 175.804 176.094 0.068 0.000 1.035 212 V CA -0.467 61.905 62.300 0.121 0.000 0.896 212 V CB 1.240 33.107 31.823 0.073 0.000 0.986 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 A N 2.962 125.818 122.820 0.060 0.000 2.564 213 A HA 0.916 5.236 4.320 -0.000 0.000 0.288 213 A C -0.303 177.300 177.584 0.032 0.000 1.164 213 A CA -0.672 51.381 52.037 0.027 0.000 0.712 213 A CB 1.915 20.912 19.000 -0.006 0.000 1.303 213 A HN 0.903 nan 8.150 nan 0.000 0.418 214 T N 0.444 115.016 114.554 0.029 0.000 2.856 214 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 214 T C 1.326 176.053 174.700 0.045 0.000 1.008 214 T CA 0.356 62.481 62.100 0.043 0.000 0.997 214 T CB 1.568 70.460 68.868 0.041 0.000 0.992 214 T HN 1.311 nan 8.240 nan 0.000 0.454 215 A N 2.252 125.115 122.820 0.071 0.000 1.986 215 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 215 A C 2.387 180.015 177.584 0.075 0.000 1.171 215 A CA 2.403 54.500 52.037 0.100 0.000 0.640 215 A CB -0.860 18.225 19.000 0.143 0.000 0.811 215 A HN 0.869 nan 8.150 nan 0.000 0.451 216 S N 0.249 115.982 115.700 0.056 0.000 2.406 216 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 216 S C 1.374 175.993 174.600 0.032 0.000 1.020 216 S CA 1.210 59.435 58.200 0.042 0.000 0.965 216 S CB -0.305 62.917 63.200 0.036 0.000 0.798 216 S HN 0.845 nan 8.310 nan 0.000 0.488 217 E N 0.479 120.697 120.200 0.029 0.000 2.630 217 E HA 0.363 4.713 4.350 -0.000 0.000 0.218 217 E C 0.024 176.634 176.600 0.017 0.000 0.977 217 E CA -0.417 55.995 56.400 0.021 0.000 1.038 217 E CB 0.344 30.055 29.700 0.018 0.000 1.051 217 E HN 0.255 nan 8.360 nan 0.000 0.487 218 V N 3.030 122.956 119.914 0.019 0.000 2.617 218 V HA 0.031 4.151 4.120 -0.000 0.000 0.304 218 V C -0.500 175.597 176.094 0.006 0.000 1.040 218 V CA 0.219 62.523 62.300 0.007 0.000 1.149 218 V CB -0.081 31.741 31.823 -0.002 0.000 0.914 218 V HN 0.560 nan 8.190 nan 0.000 0.487 219 N N 3.376 122.076 118.700 0.001 0.000 2.619 219 N HA 0.425 5.165 4.740 -0.000 0.000 0.294 219 N C 0.634 176.143 175.510 -0.002 0.000 1.279 219 N CA -0.115 52.936 53.050 0.001 0.000 0.867 219 N CB 0.731 39.220 38.487 0.004 0.000 1.329 219 N HN 0.407 nan 8.380 nan 0.000 0.557 220 T N -0.685 113.868 114.554 -0.002 0.000 2.778 220 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 220 T C 1.105 175.807 174.700 0.004 0.000 1.050 220 T CA 1.478 63.578 62.100 -0.001 0.000 1.137 220 T CB -0.301 68.566 68.868 -0.001 0.000 0.860 220 T HN 0.515 nan 8.240 nan 0.000 0.468 221 E N 1.080 121.284 120.200 0.006 0.000 2.028 221 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 221 E C 2.086 178.693 176.600 0.012 0.000 0.984 221 E CA 1.462 57.869 56.400 0.010 0.000 0.800 221 E CB -0.121 29.586 29.700 0.011 0.000 0.758 221 E HN 0.696 nan 8.360 nan 0.000 0.448 222 D N 0.450 120.854 120.400 0.006 0.000 2.219 222 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 222 D C 1.728 178.023 176.300 -0.009 0.000 0.970 222 D CA 0.513 54.514 54.000 0.001 0.000 0.851 222 D CB -0.128 40.669 40.800 -0.006 0.000 0.943 222 D HN 0.069 nan 8.370 nan 0.000 0.488 223 L N 0.198 121.416 121.223 -0.008 0.000 2.095 223 L HA 0.274 4.614 4.340 -0.000 0.000 0.204 223 L C 1.125 178.004 176.870 0.016 0.000 1.080 223 L CA 0.880 55.717 54.840 -0.005 0.000 0.759 223 L CB -0.798 41.261 42.059 -0.001 0.000 0.914 223 L HN 0.166 nan 8.230 nan 0.000 0.439 224 A N 0.493 123.325 122.820 0.020 0.000 3.159 224 A HA 0.501 4.821 4.320 -0.000 0.000 0.330 224 A C -2.432 175.171 177.584 0.031 0.000 1.032 224 A CA -1.155 50.901 52.037 0.032 0.000 0.841 224 A CB -0.286 18.728 19.000 0.024 0.000 1.093 224 A HN -0.015 nan 8.150 nan 0.000 0.478 225 P HA 0.093 nan 4.420 nan 0.000 0.261 225 P C 1.072 178.387 177.300 0.024 0.000 1.183 225 P CA 2.036 65.156 63.100 0.032 0.000 0.761 225 P CB 0.613 32.339 31.700 0.042 0.000 0.785 226 G N 3.140 111.951 108.800 0.018 0.000 2.168 226 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.257 226 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.257 226 G C 0.880 175.787 174.900 0.013 0.000 0.997 226 G CA 0.451 45.559 45.100 0.013 0.000 0.708 226 G HN 1.029 nan 8.290 nan 0.000 0.520 227 G N -1.672 107.137 108.800 0.015 0.000 2.176 227 G HA2 0.173 4.133 3.960 -0.000 0.000 0.253 227 G HA3 0.173 4.133 3.960 -0.000 0.000 0.253 227 G C 0.742 175.653 174.900 0.018 0.000 0.979 227 G CA 1.205 46.313 45.100 0.014 0.000 0.641 227 G HN 2.319 nan 8.290 nan 0.000 0.530 228 A N 1.301 124.134 122.820 0.022 0.000 2.347 228 A HA 0.705 5.024 4.320 -0.000 0.000 0.287 228 A C -1.657 175.953 177.584 0.044 0.000 1.199 228 A CA -0.956 51.098 52.037 0.029 0.000 0.851 228 A CB 0.532 19.547 19.000 0.024 0.000 1.118 228 A HN 0.196 nan 8.150 nan 0.000 0.525 229 P HA 0.405 nan 4.420 nan 0.000 0.274 229 P C 0.646 177.989 177.300 0.072 0.000 1.231 229 P CA 1.033 64.161 63.100 0.047 0.000 0.790 229 P CB 0.788 32.509 31.700 0.035 0.000 0.951 230 G N 0.556 109.398 108.800 0.071 0.000 2.520 230 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 230 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 230 G C -0.154 174.811 174.900 0.108 0.000 1.140 230 G CA -0.607 44.544 45.100 0.084 0.000 1.012 230 G HN 0.688 nan 8.290 nan 0.000 0.511 231 R N 0.093 120.623 120.500 0.051 0.000 2.308 231 R HA 0.481 4.821 4.340 -0.000 0.000 0.305 231 R C 0.691 176.749 176.300 -0.404 0.000 1.053 231 R CA -1.019 55.057 56.100 -0.041 0.000 0.957 231 R CB 0.360 30.668 30.300 0.012 0.000 1.022 231 R HN 0.416 nan 8.270 nan 0.000 0.461 232 L N 5.471 126.056 121.223 -1.063 0.000 2.699 232 L HA 0.081 4.421 4.340 -0.000 0.000 0.283 232 L C -0.680 175.875 176.870 -0.524 0.000 1.166 232 L CA 1.013 55.397 54.840 -0.760 0.000 1.043 232 L CB -0.197 41.371 42.059 -0.819 0.000 1.369 232 L HN 0.669 nan 8.230 nan 0.000 0.462 233 T N 2.936 117.269 114.554 -0.369 0.000 2.849 233 T HA 0.592 4.942 4.350 -0.000 0.000 0.276 233 T C -0.507 173.951 174.700 -0.403 0.000 0.971 233 T CA -0.378 61.495 62.100 -0.378 0.000 0.949 233 T CB 1.871 70.577 68.868 -0.270 0.000 1.093 233 T HN 0.420 nan 8.240 nan 0.000 0.545 234 V N 1.481 121.095 119.914 -0.499 0.000 2.663 234 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 234 V C -1.818 174.068 176.094 -0.347 0.000 1.085 234 V CA -0.794 61.261 62.300 -0.408 0.000 0.916 234 V CB 0.064 31.497 31.823 -0.649 0.000 1.039 234 V HN 0.701 nan 8.190 nan 0.000 0.453 235 F N 3.125 122.963 119.950 -0.187 0.000 2.375 235 F HA 0.743 5.270 4.527 -0.000 0.000 0.317 235 F C 1.022 176.771 175.800 -0.086 0.000 1.124 235 F CA -0.308 57.638 58.000 -0.090 0.000 1.050 235 F CB 1.625 40.602 39.000 -0.039 0.000 1.314 235 F HN 0.416 nan 8.300 nan 0.000 0.511 236 T N -0.088 114.597 114.554 0.218 0.000 2.855 236 T HA 0.190 4.540 4.350 -0.000 0.000 0.281 236 T C 0.840 175.624 174.700 0.141 0.000 1.007 236 T CA -0.422 61.769 62.100 0.151 0.000 1.009 236 T CB 1.458 70.434 68.868 0.181 0.000 0.983 236 T HN 0.687 nan 8.240 nan 0.000 0.455 237 E N 2.456 122.714 120.200 0.097 0.000 2.113 237 E HA -0.186 4.164 4.350 -0.000 0.000 0.210 237 E C 1.868 178.507 176.600 0.065 0.000 1.040 237 E CA 2.649 59.086 56.400 0.061 0.000 0.847 237 E CB -0.405 29.326 29.700 0.051 0.000 0.755 237 E HN 0.513 nan 8.360 nan 0.000 0.459 238 S N -0.351 115.398 115.700 0.082 0.000 2.406 238 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 238 S C 1.883 176.546 174.600 0.105 0.000 1.020 238 S CA 0.667 58.914 58.200 0.079 0.000 0.965 238 S CB -0.313 62.932 63.200 0.075 0.000 0.798 238 S HN 0.546 nan 8.310 nan 0.000 0.488 239 A N 1.800 124.709 122.820 0.149 0.000 1.845 239 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 239 A C 2.074 179.805 177.584 0.245 0.000 1.195 239 A CA 1.162 53.327 52.037 0.213 0.000 0.616 239 A CB -0.974 18.188 19.000 0.271 0.000 0.832 239 A HN 0.438 nan 8.150 nan 0.000 0.443 240 L N -0.776 120.570 121.223 0.205 0.000 2.051 240 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 240 L C 2.932 179.823 176.870 0.036 0.000 1.076 240 L CA 1.559 56.407 54.840 0.014 0.000 0.758 240 L CB -0.359 41.621 42.059 -0.130 0.000 0.890 240 L HN 0.482 nan 8.230 nan 0.000 0.433 241 A N -0.673 122.175 122.820 0.048 0.000 1.841 241 A HA -0.282 4.038 4.320 -0.000 0.000 0.214 241 A C 2.161 179.783 177.584 0.063 0.000 1.195 241 A CA 1.699 53.761 52.037 0.042 0.000 0.611 241 A CB -0.681 18.339 19.000 0.033 0.000 0.835 241 A HN 0.527 nan 8.150 nan 0.000 0.443 242 E N -0.319 119.929 120.200 0.079 0.000 2.085 242 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 242 E C 1.812 178.463 176.600 0.085 0.000 0.994 242 E CA 1.420 57.866 56.400 0.077 0.000 0.801 242 E CB -0.180 29.569 29.700 0.082 0.000 0.743 242 E HN 0.255 nan 8.360 nan 0.000 0.453 243 V N 0.978 120.968 119.914 0.127 0.000 2.469 243 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 243 V C 2.340 178.474 176.094 0.067 0.000 1.064 243 V CA 1.693 64.071 62.300 0.131 0.000 1.066 243 V CB -0.681 31.296 31.823 0.256 0.000 0.667 243 V HN 0.487 nan 8.190 nan 0.000 0.461 244 A N -0.467 122.398 122.820 0.076 0.000 1.986 244 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 244 A C 1.965 179.561 177.584 0.020 0.000 1.171 244 A CA 1.977 54.045 52.037 0.052 0.000 0.640 244 A CB -0.398 18.637 19.000 0.059 0.000 0.811 244 A HN 0.680 nan 8.150 nan 0.000 0.451 245 E N -0.586 119.628 120.200 0.023 0.000 2.437 245 E HA 0.045 4.395 4.350 -0.000 0.000 0.189 245 E C 0.406 177.010 176.600 0.006 0.000 1.054 245 E CA -0.437 55.971 56.400 0.013 0.000 0.874 245 E CB 0.238 29.949 29.700 0.017 0.000 1.011 245 E HN 0.363 nan 8.360 nan 0.000 0.474 246 R N 0.000 120.500 120.500 0.000 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 246 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535