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 1q82_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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.883 120.645 119.800 -0.064 0.000 2.226 2 Q HA 0.838 5.178 4.340 -0.000 0.000 0.256 2 Q C -1.078 174.866 176.000 -0.094 0.000 0.962 2 Q CA -0.686 55.074 55.803 -0.072 0.000 0.887 2 Q CB 1.772 30.477 28.738 -0.053 0.000 1.282 2 Q HN 0.611 nan 8.270 nan 0.000 0.449 3 A N 1.130 123.888 122.820 -0.104 0.000 2.332 3 A HA 0.570 4.890 4.320 -0.000 0.000 0.300 3 A C -0.733 176.805 177.584 -0.077 0.000 1.153 3 A CA -0.805 51.163 52.037 -0.115 0.000 0.764 3 A CB 0.790 19.684 19.000 -0.177 0.000 1.174 3 A HN 0.628 nan 8.150 nan 0.000 0.467 4 T N 4.116 118.645 114.554 -0.041 0.000 2.738 4 T HA 0.306 4.656 4.350 -0.000 0.000 0.294 4 T C 0.421 175.074 174.700 -0.079 0.000 0.914 4 T CA 0.439 62.491 62.100 -0.080 0.000 1.052 4 T CB -0.685 68.141 68.868 -0.069 0.000 0.897 4 T HN 0.454 nan 8.240 nan 0.000 0.522 5 I N 3.720 124.213 120.570 -0.127 0.000 2.588 5 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 5 I C -0.277 175.730 176.117 -0.185 0.000 1.119 5 I CA -0.330 60.934 61.300 -0.062 0.000 1.419 5 I CB 0.351 38.322 38.000 -0.048 0.000 1.394 5 I HN 0.514 nan 8.210 nan 0.000 0.562 6 Y N 4.029 124.319 120.300 -0.017 0.000 2.409 6 Y HA 0.256 4.806 4.550 -0.000 0.000 0.339 6 Y C 0.302 176.210 175.900 0.013 0.000 1.033 6 Y CA -1.025 57.072 58.100 -0.005 0.000 1.094 6 Y CB 1.184 39.637 38.460 -0.012 0.000 1.210 6 Y HN 0.552 nan 8.280 nan 0.000 0.456 7 D N 1.920 122.410 120.400 0.150 0.000 2.340 7 D HA 0.101 4.741 4.640 -0.000 0.000 0.251 7 D C 0.524 176.908 176.300 0.139 0.000 1.080 7 D CA -0.457 53.611 54.000 0.113 0.000 0.971 7 D CB 1.339 42.178 40.800 0.066 0.000 1.137 7 D HN 0.633 nan 8.370 nan 0.000 0.475 8 L N 0.096 121.393 121.223 0.123 0.000 2.814 8 L HA -0.094 4.246 4.340 -0.000 0.000 0.248 8 L C 0.666 177.597 176.870 0.102 0.000 1.169 8 L CA 0.708 55.624 54.840 0.127 0.000 0.872 8 L CB -0.552 41.576 42.059 0.116 0.000 1.029 8 L HN 0.336 nan 8.230 nan 0.000 0.452 9 D N -0.349 120.111 120.400 0.099 0.000 2.454 9 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 9 D C 1.576 177.937 176.300 0.100 0.000 1.088 9 D CA 1.013 55.062 54.000 0.082 0.000 0.855 9 D CB 1.201 42.040 40.800 0.065 0.000 1.025 9 D HN 0.305 nan 8.370 nan 0.000 0.502 10 G N 1.483 110.373 108.800 0.150 0.000 2.144 10 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 10 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 10 G C -0.003 175.095 174.900 0.329 0.000 0.988 10 G CA -0.471 44.754 45.100 0.209 0.000 0.659 10 G HN 0.125 nan 8.290 nan 0.000 0.522 11 N N 1.636 120.462 118.700 0.210 0.000 2.430 11 N HA 0.493 5.233 4.740 -0.000 0.000 0.292 11 N C 0.740 176.211 175.510 -0.065 0.000 1.051 11 N CA 0.445 53.554 53.050 0.099 0.000 0.917 11 N CB 1.376 39.890 38.487 0.046 0.000 1.164 11 N HN 0.525 nan 8.380 nan 0.000 0.484 12 T N -1.408 113.001 114.554 -0.240 0.000 2.939 12 T HA -0.053 4.297 4.350 -0.000 0.000 0.312 12 T C 0.153 174.707 174.700 -0.244 0.000 1.064 12 T CA -0.054 61.769 62.100 -0.463 0.000 1.136 12 T CB 0.703 69.369 68.868 -0.336 0.000 1.035 12 T HN 0.494 nan 8.240 nan 0.000 0.538 13 D N 1.730 121.985 120.400 -0.242 0.000 2.846 13 D HA 0.384 5.024 4.640 -0.000 0.000 0.279 13 D C 0.716 176.951 176.300 -0.108 0.000 1.222 13 D CA 0.408 54.334 54.000 -0.124 0.000 0.769 13 D CB -0.048 40.708 40.800 -0.073 0.000 1.299 13 D HN 1.227 nan 8.370 nan 0.000 0.537 14 G N 1.998 110.731 108.800 -0.112 0.000 2.615 14 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 14 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 14 G C -0.728 174.110 174.900 -0.102 0.000 1.339 14 G CA 0.026 45.074 45.100 -0.087 0.000 0.884 14 G HN 0.602 nan 8.290 nan 0.000 0.559 15 E N -2.644 117.510 120.200 -0.077 0.000 2.401 15 E HA 0.563 4.913 4.350 -0.000 0.000 0.283 15 E C -1.124 175.438 176.600 -0.063 0.000 1.053 15 E CA -1.111 55.242 56.400 -0.078 0.000 0.842 15 E CB 1.437 31.089 29.700 -0.081 0.000 1.222 15 E HN 1.051 nan 8.360 nan 0.000 0.429 16 V N 0.781 120.654 119.914 -0.069 0.000 3.019 16 V HA 0.350 4.470 4.120 -0.000 0.000 0.317 16 V C -0.463 175.580 176.094 -0.083 0.000 1.094 16 V CA -1.019 61.241 62.300 -0.067 0.000 1.000 16 V CB 1.834 33.618 31.823 -0.065 0.000 1.060 16 V HN 0.717 nan 8.190 nan 0.000 0.443 17 D N 2.147 122.503 120.400 -0.073 0.000 2.383 17 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 17 D C -0.175 176.055 176.300 -0.115 0.000 1.166 17 D CA -0.148 53.805 54.000 -0.077 0.000 0.879 17 D CB 1.567 42.336 40.800 -0.051 0.000 1.164 17 D HN 0.318 nan 8.370 nan 0.000 0.462 18 L N 6.002 127.134 121.223 -0.151 0.000 2.500 18 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 18 L C -1.922 174.869 176.870 -0.132 0.000 1.149 18 L CA -0.946 53.743 54.840 -0.251 0.000 0.897 18 L CB 0.047 41.937 42.059 -0.282 0.000 1.178 18 L HN 0.192 nan 8.230 nan 0.000 0.473 19 P HA -0.043 nan 4.420 nan 0.000 0.271 19 P C -0.215 177.161 177.300 0.128 0.000 1.228 19 P CA -0.064 63.069 63.100 0.055 0.000 0.797 19 P CB 0.677 32.450 31.700 0.122 0.000 0.914 20 D N -0.000 120.453 120.400 0.089 0.000 2.117 20 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 20 D C 1.817 178.164 176.300 0.077 0.000 0.982 20 D CA 1.452 55.494 54.000 0.069 0.000 0.828 20 D CB -0.873 39.947 40.800 0.034 0.000 0.967 20 D HN 0.265 nan 8.370 nan 0.000 0.464 21 V N -0.929 119.019 119.914 0.058 0.000 2.546 21 V HA -0.249 3.871 4.120 -0.000 0.000 0.254 21 V C 1.914 177.936 176.094 -0.121 0.000 1.076 21 V CA 1.338 63.606 62.300 -0.054 0.000 1.087 21 V CB -1.341 30.399 31.823 -0.138 0.000 0.674 21 V HN -0.029 nan 8.190 nan 0.000 0.470 22 F N 0.962 120.872 119.950 -0.065 0.000 2.771 22 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 22 F C 2.205 177.977 175.800 -0.048 0.000 1.177 22 F CA 1.059 59.016 58.000 -0.072 0.000 1.450 22 F CB -0.393 38.538 39.000 -0.115 0.000 1.114 22 F HN 0.278 nan 8.300 nan 0.000 0.587 23 E N -1.228 119.024 120.200 0.088 0.000 2.498 23 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 23 E C 0.433 177.041 176.600 0.013 0.000 1.013 23 E CA -0.022 56.408 56.400 0.050 0.000 0.927 23 E CB 0.337 30.063 29.700 0.043 0.000 1.012 23 E HN 0.043 nan 8.360 nan 0.000 0.482 24 T N 4.595 119.140 114.554 -0.014 0.000 2.871 24 T HA 0.026 4.376 4.350 -0.000 0.000 0.296 24 T C -2.265 172.423 174.700 -0.019 0.000 0.998 24 T CA -0.825 61.259 62.100 -0.027 0.000 1.162 24 T CB 0.430 69.264 68.868 -0.056 0.000 0.947 24 T HN 0.058 nan 8.240 nan 0.000 0.536 25 P HA 0.041 nan 4.420 nan 0.000 0.263 25 P C -0.299 176.996 177.300 -0.010 0.000 1.195 25 P CA -0.209 62.887 63.100 -0.006 0.000 0.762 25 P CB 0.294 31.991 31.700 -0.004 0.000 0.799 26 V N 5.446 125.357 119.914 -0.004 0.000 2.450 26 V HA -0.000 4.120 4.120 -0.000 0.000 0.281 26 V C 1.311 177.403 176.094 -0.003 0.000 1.019 26 V CA 0.586 62.883 62.300 -0.004 0.000 1.062 26 V CB -0.526 31.300 31.823 0.005 0.000 0.979 26 V HN 0.502 nan 8.190 nan 0.000 0.477 27 R N 3.827 124.323 120.500 -0.006 0.000 2.664 27 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 27 R C 1.470 177.768 176.300 -0.002 0.000 1.383 27 R CA 0.430 56.528 56.100 -0.004 0.000 1.563 27 R CB 0.408 30.704 30.300 -0.007 0.000 1.131 27 R HN 0.841 nan 8.270 nan 0.000 0.599 28 S N 1.218 116.919 115.700 0.002 0.000 2.402 28 S HA -0.260 4.210 4.470 -0.000 0.000 0.233 28 S C 1.421 176.023 174.600 0.002 0.000 1.030 28 S CA 1.621 59.823 58.200 0.004 0.000 1.003 28 S CB -0.287 62.918 63.200 0.008 0.000 0.813 28 S HN 0.710 nan 8.310 nan 0.000 0.477 29 D N 2.246 122.647 120.400 0.001 0.000 2.104 29 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 29 D C 2.153 178.453 176.300 -0.000 0.000 0.994 29 D CA 1.290 55.291 54.000 0.001 0.000 0.830 29 D CB -0.684 40.117 40.800 0.001 0.000 0.959 29 D HN 0.507 nan 8.370 nan 0.000 0.452 30 L N 0.261 121.482 121.223 -0.002 0.000 2.093 30 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 30 L C 2.925 179.793 176.870 -0.004 0.000 1.085 30 L CA 0.642 55.480 54.840 -0.004 0.000 0.755 30 L CB -0.364 41.691 42.059 -0.006 0.000 0.904 30 L HN -0.003 nan 8.230 nan 0.000 0.435 31 I N 0.097 120.665 120.570 -0.004 0.000 2.127 31 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 31 I C 2.688 178.806 176.117 0.000 0.000 1.075 31 I CA 1.629 62.927 61.300 -0.003 0.000 1.334 31 I CB -1.016 36.983 38.000 -0.002 0.000 1.040 31 I HN 0.287 nan 8.210 nan 0.000 0.405 32 G N 0.770 109.571 108.800 0.002 0.000 2.469 32 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 32 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 32 G C 1.711 176.612 174.900 0.003 0.000 1.136 32 G CA 1.097 46.199 45.100 0.003 0.000 0.759 32 G HN 0.360 nan 8.290 nan 0.000 0.562 33 K N 0.512 120.913 120.400 0.002 0.000 2.217 33 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 33 K C 2.655 179.256 176.600 0.002 0.000 1.051 33 K CA 1.042 57.330 56.287 0.002 0.000 0.952 33 K CB -0.199 32.301 32.500 0.000 0.000 0.736 33 K HN 0.239 nan 8.250 nan 0.000 0.453 34 A N 0.384 123.204 122.820 0.001 0.000 1.898 34 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 34 A C 2.107 179.692 177.584 0.003 0.000 1.183 34 A CA 0.930 52.967 52.037 0.001 0.000 0.622 34 A CB -0.304 18.695 19.000 -0.002 0.000 0.824 34 A HN 0.132 nan 8.150 nan 0.000 0.444 35 V N -0.079 119.837 119.914 0.003 0.000 2.427 35 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 35 V C 2.579 178.677 176.094 0.006 0.000 1.051 35 V CA 2.113 64.416 62.300 0.005 0.000 1.048 35 V CB -0.783 31.044 31.823 0.006 0.000 0.666 35 V HN 0.537 nan 8.190 nan 0.000 0.456 36 R N -0.064 120.440 120.500 0.006 0.000 2.080 36 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 36 R C 2.420 178.724 176.300 0.007 0.000 1.137 36 R CA 1.754 57.858 56.100 0.006 0.000 0.943 36 R CB -0.547 29.757 30.300 0.006 0.000 0.846 36 R HN 0.523 nan 8.270 nan 0.000 0.431 37 A N 0.624 123.448 122.820 0.006 0.000 1.883 37 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 37 A C 2.334 179.923 177.584 0.008 0.000 1.186 37 A CA 1.848 53.889 52.037 0.007 0.000 0.624 37 A CB -0.896 18.107 19.000 0.005 0.000 0.822 37 A HN 0.502 nan 8.150 nan 0.000 0.444 38 A N -0.868 121.956 122.820 0.007 0.000 1.917 38 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 38 A C 2.130 179.720 177.584 0.010 0.000 1.182 38 A CA 1.879 53.921 52.037 0.008 0.000 0.633 38 A CB -0.611 18.393 19.000 0.007 0.000 0.819 38 A HN 0.675 nan 8.150 nan 0.000 0.448 39 Q N -1.097 118.709 119.800 0.009 0.000 2.172 39 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 39 Q C 2.378 178.386 176.000 0.013 0.000 0.964 39 Q CA 1.031 56.840 55.803 0.010 0.000 0.855 39 Q CB -0.279 28.464 28.738 0.009 0.000 0.918 39 Q HN 0.709 nan 8.270 nan 0.000 0.444 40 A N 1.518 124.346 122.820 0.014 0.000 1.872 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 40 A C 1.648 179.245 177.584 0.020 0.000 1.187 40 A CA 1.149 53.197 52.037 0.018 0.000 0.614 40 A CB -0.362 18.648 19.000 0.017 0.000 0.826 40 A HN 0.300 nan 8.150 nan 0.000 0.442 41 N N 0.344 119.054 118.700 0.016 0.000 2.519 41 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 41 N C 1.348 176.868 175.510 0.018 0.000 1.062 41 N CA 1.447 54.507 53.050 0.017 0.000 0.910 41 N CB -0.325 38.169 38.487 0.013 0.000 0.958 41 N HN 0.808 nan 8.380 nan 0.000 0.445 42 R N -0.412 120.098 120.500 0.017 0.000 2.393 42 R HA 0.283 4.623 4.340 -0.000 0.000 0.244 42 R C -0.156 176.155 176.300 0.019 0.000 0.920 42 R CA -0.355 55.755 56.100 0.017 0.000 1.076 42 R CB 0.219 30.526 30.300 0.013 0.000 1.119 42 R HN -0.249 nan 8.270 nan 0.000 0.524 43 K N 2.119 122.534 120.400 0.025 0.000 2.249 43 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 43 K C -0.407 176.222 176.600 0.049 0.000 1.033 43 K CA -0.105 56.201 56.287 0.032 0.000 0.946 43 K CB 1.173 33.697 32.500 0.041 0.000 1.005 43 K HN 0.188 nan 8.250 nan 0.000 0.469 44 Q N 1.476 121.307 119.800 0.052 0.000 2.259 44 Q HA 0.154 4.493 4.340 -0.000 0.000 0.246 44 Q C -0.612 175.477 176.000 0.148 0.000 0.920 44 Q CA -0.683 55.164 55.803 0.072 0.000 0.895 44 Q CB 1.003 29.771 28.738 0.051 0.000 1.220 44 Q HN 0.464 nan 8.270 nan 0.000 0.439 45 D N 1.257 121.737 120.400 0.133 0.000 2.382 45 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 45 D C -0.647 175.793 176.300 0.233 0.000 1.120 45 D CA 0.521 54.610 54.000 0.149 0.000 0.890 45 D CB 0.459 41.293 40.800 0.056 0.000 1.201 45 D HN 0.389 nan 8.370 nan 0.000 0.433 46 Y N -1.120 119.182 120.300 0.003 0.000 2.896 46 Y HA 0.752 5.302 4.550 -0.000 0.000 0.317 46 Y C -0.155 175.747 175.900 0.002 0.000 1.444 46 Y CA -1.106 56.996 58.100 0.003 0.000 1.084 46 Y CB 1.141 39.603 38.460 0.004 0.000 1.382 46 Y HN 0.553 nan 8.280 nan 0.000 0.471 47 G N 0.286 109.071 108.800 -0.025 0.000 2.337 47 G HA2 0.427 4.387 3.960 -0.000 0.000 0.310 47 G HA3 0.427 4.387 3.960 -0.000 0.000 0.310 47 G C -1.364 173.543 174.900 0.012 0.000 1.534 47 G CA -0.587 44.440 45.100 -0.122 0.000 0.982 47 G HN 1.244 nan 8.290 nan 0.000 0.672 48 S N 0.222 115.922 115.700 0.000 0.000 2.645 48 S HA 0.564 5.034 4.470 -0.000 0.000 0.266 48 S C 0.185 174.785 174.600 0.001 0.000 1.258 48 S CA -0.268 57.943 58.200 0.018 0.000 0.990 48 S CB 1.638 64.847 63.200 0.015 0.000 0.967 48 S HN 0.837 nan 8.310 nan 0.000 0.556 49 D N 0.671 121.081 120.400 0.017 0.000 2.493 49 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 49 D C 1.123 177.414 176.300 -0.016 0.000 1.142 49 D CA 0.139 54.152 54.000 0.022 0.000 0.872 49 D CB 0.610 41.441 40.800 0.053 0.000 1.173 49 D HN 0.583 nan 8.370 nan 0.000 0.467 50 E N 3.178 123.344 120.200 -0.057 0.000 2.160 50 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 50 E C 1.068 177.477 176.600 -0.319 0.000 0.991 50 E CA 1.228 57.503 56.400 -0.209 0.000 0.810 50 E CB -0.123 29.397 29.700 -0.300 0.000 0.742 50 E HN 0.683 nan 8.360 nan 0.000 0.466 51 Y N 0.125 120.420 120.300 -0.009 0.000 2.458 51 Y HA 0.320 4.870 4.550 -0.000 0.000 0.256 51 Y C 0.856 176.750 175.900 -0.009 0.000 1.159 51 Y CA -0.363 57.731 58.100 -0.010 0.000 1.261 51 Y CB 0.500 38.955 38.460 -0.008 0.000 1.119 51 Y HN -0.142 nan 8.280 nan 0.000 0.524 52 A N 0.597 123.475 122.820 0.097 0.000 2.566 52 A HA 0.346 4.666 4.320 -0.000 0.000 0.245 52 A C 1.624 179.237 177.584 0.048 0.000 1.056 52 A CA 1.075 53.151 52.037 0.064 0.000 0.757 52 A CB -0.860 18.161 19.000 0.035 0.000 0.979 52 A HN 0.926 nan 8.150 nan 0.000 0.508 53 G N 1.267 110.096 108.800 0.047 0.000 2.179 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 53 G C 0.556 175.481 174.900 0.042 0.000 0.977 53 G CA 0.621 45.741 45.100 0.033 0.000 0.641 53 G HN 0.889 nan 8.290 nan 0.000 0.533 54 L N -0.654 120.616 121.223 0.079 0.000 2.664 54 L HA 0.313 4.653 4.340 -0.000 0.000 0.233 54 L C 1.664 178.580 176.870 0.077 0.000 1.113 54 L CA -0.258 54.640 54.840 0.097 0.000 0.896 54 L CB 0.261 42.429 42.059 0.183 0.000 1.163 54 L HN 0.054 nan 8.230 nan 0.000 0.497 55 R N 0.875 121.408 120.500 0.055 0.000 3.688 55 R HA 0.173 4.513 4.340 -0.000 0.000 0.194 55 R C -0.194 176.104 176.300 -0.004 0.000 1.677 55 R CA 0.207 56.310 56.100 0.005 0.000 1.351 55 R CB -0.113 30.184 30.300 -0.005 0.000 1.338 55 R HN -0.039 nan 8.270 nan 0.000 0.731 56 T N -0.220 114.331 114.554 -0.006 0.000 2.831 56 T HA 0.241 4.591 4.350 -0.000 0.000 0.333 56 T C -2.538 172.150 174.700 -0.019 0.000 1.684 56 T CA -1.071 61.021 62.100 -0.013 0.000 1.049 56 T CB 1.560 70.424 68.868 -0.007 0.000 1.518 56 T HN 0.229 nan 8.240 nan 0.000 0.491 57 P HA 0.443 nan 4.420 nan 0.000 0.269 57 P C 0.207 177.473 177.300 -0.056 0.000 1.478 57 P CA -0.181 62.896 63.100 -0.039 0.000 1.045 57 P CB -0.189 31.487 31.700 -0.041 0.000 1.512 58 A N 0.903 123.693 122.820 -0.050 0.000 2.587 58 A HA 0.048 4.368 4.320 -0.000 0.000 0.235 58 A C 0.323 177.848 177.584 -0.097 0.000 1.044 58 A CA 0.698 52.693 52.037 -0.070 0.000 0.754 58 A CB -0.037 18.939 19.000 -0.040 0.000 0.968 58 A HN 0.290 nan 8.150 nan 0.000 0.509 59 E N 0.566 120.665 120.200 -0.168 0.000 2.369 59 E HA 0.475 4.825 4.350 -0.000 0.000 0.270 59 E C -0.933 175.507 176.600 -0.266 0.000 0.909 59 E CA -0.738 55.544 56.400 -0.197 0.000 0.775 59 E CB 2.067 31.630 29.700 -0.227 0.000 1.270 59 E HN 0.586 nan 8.360 nan 0.000 0.445 60 S N 0.599 116.187 115.700 -0.186 0.000 2.508 60 S HA 0.258 4.728 4.470 -0.000 0.000 0.284 60 S C 0.202 174.697 174.600 -0.175 0.000 1.192 60 S CA -0.482 57.645 58.200 -0.123 0.000 1.070 60 S CB 0.224 63.413 63.200 -0.018 0.000 1.004 60 S HN 0.480 nan 8.310 nan 0.000 0.493 61 F N 3.783 123.698 119.950 -0.058 0.000 2.502 61 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 61 F C 1.917 177.625 175.800 -0.155 0.000 1.111 61 F CA 0.874 58.828 58.000 -0.077 0.000 1.445 61 F CB -0.566 38.406 39.000 -0.045 0.000 1.081 61 F HN 0.981 nan 8.300 nan 0.000 0.558 62 G N -0.088 108.634 108.800 -0.130 0.000 2.632 62 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 62 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 62 G C -0.091 174.559 174.900 -0.417 0.000 1.341 62 G CA -0.545 44.245 45.100 -0.518 0.000 0.880 62 G HN 0.212 nan 8.290 nan 0.000 0.566 63 S N -0.029 115.498 115.700 -0.288 0.000 2.600 63 S HA 0.552 5.022 4.470 -0.000 0.000 0.265 63 S C 1.498 176.113 174.600 0.024 0.000 1.325 63 S CA 1.453 59.678 58.200 0.041 0.000 1.002 63 S CB 1.086 64.352 63.200 0.111 0.000 0.921 63 S HN 2.621 nan 8.310 nan 0.000 0.554 64 G N 1.008 109.834 108.800 0.043 0.000 2.316 64 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 64 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 64 G C 0.454 175.348 174.900 -0.011 0.000 0.999 64 G CA 0.027 45.134 45.100 0.013 0.000 0.649 64 G HN 0.720 nan 8.290 nan 0.000 0.489 65 R N 0.534 121.022 120.500 -0.020 0.000 2.596 65 R HA 0.524 4.864 4.340 -0.000 0.000 0.369 65 R C 1.324 177.603 176.300 -0.034 0.000 1.042 65 R CA 0.566 56.631 56.100 -0.059 0.000 1.120 65 R CB 0.334 30.544 30.300 -0.150 0.000 1.353 65 R HN 1.494 nan 8.270 nan 0.000 0.564 66 G N 1.389 110.191 108.800 0.004 0.000 2.273 66 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 66 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 66 G C -0.388 174.521 174.900 0.016 0.000 1.047 66 G CA 0.614 45.721 45.100 0.011 0.000 0.869 66 G HN 0.517 nan 8.290 nan 0.000 0.502 67 Q N -0.935 118.890 119.800 0.043 0.000 2.394 67 Q HA 0.755 5.095 4.340 -0.000 0.000 0.273 67 Q C 0.295 176.369 176.000 0.123 0.000 1.089 67 Q CA -0.124 55.715 55.803 0.058 0.000 0.812 67 Q CB 1.750 30.511 28.738 0.037 0.000 1.353 67 Q HN 0.966 nan 8.270 nan 0.000 0.438 68 A N 1.585 124.464 122.820 0.100 0.000 2.407 68 A HA 0.185 4.505 4.320 -0.000 0.000 0.248 68 A C -0.837 176.881 177.584 0.223 0.000 1.082 68 A CA -0.073 52.024 52.037 0.100 0.000 0.785 68 A CB 0.013 19.037 19.000 0.039 0.000 1.020 68 A HN 0.894 nan 8.150 nan 0.000 0.489 69 H N 0.991 120.091 119.070 0.050 0.000 3.392 69 H HA 0.284 4.840 4.556 -0.000 0.000 0.253 69 H C -0.692 174.664 175.328 0.047 0.000 1.682 69 H CA -0.443 55.640 56.048 0.058 0.000 1.535 69 H CB -0.383 29.404 29.762 0.041 0.000 1.823 69 H HN 0.264 nan 8.280 nan 0.000 0.576 70 V N 3.983 124.000 119.914 0.171 0.000 2.555 70 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 70 V C -2.035 174.106 176.094 0.079 0.000 1.038 70 V CA -2.368 59.993 62.300 0.103 0.000 0.887 70 V CB 2.005 33.880 31.823 0.086 0.000 0.991 70 V HN 0.453 nan 8.190 nan 0.000 0.434 71 P HA 0.271 nan 4.420 nan 0.000 0.265 71 P C -0.799 176.502 177.300 0.001 0.000 1.193 71 P CA 0.060 63.152 63.100 -0.013 0.000 0.765 71 P CB 0.432 32.121 31.700 -0.017 0.000 0.823 72 K N 1.946 122.322 120.400 -0.039 0.000 2.508 72 K HA 0.694 5.014 4.320 -0.000 0.000 0.260 72 K C -1.590 174.990 176.600 -0.033 0.000 0.949 72 K CA -0.854 55.445 56.287 0.019 0.000 0.834 72 K CB 1.982 34.579 32.500 0.162 0.000 1.365 72 K HN 0.187 nan 8.250 nan 0.000 0.437 73 L N 2.139 123.370 121.223 0.013 0.000 2.470 73 L HA 0.343 4.683 4.340 -0.000 0.000 0.268 73 L C -1.239 175.653 176.870 0.037 0.000 0.964 73 L CA 0.137 54.977 54.840 0.001 0.000 0.839 73 L CB 1.746 43.796 42.059 -0.015 0.000 1.276 73 L HN 0.689 nan 8.230 nan 0.000 0.403 74 D N 4.063 124.494 120.400 0.052 0.000 2.772 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.233 74 D C 1.077 177.421 176.300 0.074 0.000 1.143 74 D CA 1.714 55.749 54.000 0.057 0.000 0.700 74 D CB -1.050 39.770 40.800 0.033 0.000 1.076 74 D HN 1.237 nan 8.370 nan 0.000 0.430 75 G N -0.133 108.740 108.800 0.122 0.000 2.203 75 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.263 75 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.263 75 G C 0.310 175.265 174.900 0.092 0.000 1.012 75 G CA 0.785 45.963 45.100 0.130 0.000 0.749 75 G HN 0.610 nan 8.290 nan 0.000 0.512 76 R N 0.025 120.572 120.500 0.077 0.000 2.494 76 R HA 0.699 5.039 4.340 -0.000 0.000 0.305 76 R C 0.635 176.967 176.300 0.053 0.000 0.959 76 R CA 0.069 56.202 56.100 0.054 0.000 0.864 76 R CB 1.025 31.347 30.300 0.037 0.000 1.159 76 R HN 0.606 nan 8.270 nan 0.000 0.446 77 A N 3.617 126.468 122.820 0.050 0.000 2.445 77 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 77 A C -0.261 177.339 177.584 0.028 0.000 1.075 77 A CA 0.224 52.288 52.037 0.044 0.000 0.777 77 A CB 0.417 19.443 19.000 0.043 0.000 1.013 77 A HN 0.836 nan 8.150 nan 0.000 0.493 78 R N -0.654 119.859 120.500 0.020 0.000 2.712 78 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 78 R C 0.601 176.906 176.300 0.007 0.000 1.032 78 R CA -0.176 55.931 56.100 0.012 0.000 0.874 78 R CB 1.181 31.486 30.300 0.008 0.000 1.256 78 R HN 1.026 nan 8.270 nan 0.000 0.468 79 R N -0.446 120.058 120.500 0.007 0.000 1.186 79 R HA -0.208 4.132 4.340 -0.000 0.000 0.013 79 R C -0.211 176.088 176.300 -0.002 0.000 0.961 79 R CA 1.765 57.868 56.100 0.004 0.000 1.987 79 R CB -1.810 28.492 30.300 0.003 0.000 0.120 79 R HN 0.457 nan 8.270 nan 0.000 0.732 80 V N 0.477 120.390 119.914 -0.001 0.000 2.843 80 V HA 0.028 4.148 4.120 -0.000 0.000 0.305 80 V C -1.471 174.617 176.094 -0.010 0.000 1.120 80 V CA 0.121 62.418 62.300 -0.006 0.000 1.254 80 V CB 0.558 32.383 31.823 0.003 0.000 0.901 80 V HN 0.389 nan 8.190 nan 0.000 0.503 81 P HA -0.233 nan 4.420 nan 0.000 0.218 81 P C 1.711 179.005 177.300 -0.010 0.000 1.154 81 P CA 2.130 65.215 63.100 -0.026 0.000 0.872 81 P CB -0.085 31.589 31.700 -0.044 0.000 0.790 82 Q N -0.928 118.870 119.800 -0.004 0.000 2.482 82 Q HA 0.076 4.416 4.340 -0.000 0.000 0.209 82 Q C 0.475 176.479 176.000 0.007 0.000 0.961 82 Q CA 0.533 56.338 55.803 0.003 0.000 0.945 82 Q CB -0.394 28.348 28.738 0.006 0.000 1.012 82 Q HN 0.065 nan 8.270 nan 0.000 0.515 83 A N 0.872 123.696 122.820 0.008 0.000 2.295 83 A HA 0.538 4.857 4.320 -0.000 0.000 0.318 83 A C -0.277 177.313 177.584 0.010 0.000 1.134 83 A CA -0.667 51.378 52.037 0.012 0.000 0.827 83 A CB 1.334 20.343 19.000 0.016 0.000 1.136 83 A HN 0.110 nan 8.150 nan 0.000 0.493 84 V N 3.270 123.192 119.914 0.013 0.000 2.572 84 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 84 V C 0.405 176.506 176.094 0.012 0.000 1.039 84 V CA 0.180 62.487 62.300 0.012 0.000 1.055 84 V CB 0.647 32.478 31.823 0.012 0.000 0.969 84 V HN 1.001 nan 8.190 nan 0.000 0.482 85 K N 1.225 121.632 120.400 0.011 0.000 3.509 85 K HA -0.133 4.187 4.320 -0.000 0.000 0.302 85 K C 0.484 177.090 176.600 0.011 0.000 1.355 85 K CA 1.076 57.370 56.287 0.012 0.000 0.953 85 K CB -1.931 30.577 32.500 0.013 0.000 1.321 85 K HN 1.002 nan 8.250 nan 0.000 0.461 86 G N 1.054 109.859 108.800 0.008 0.000 2.547 86 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 86 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 86 G C 0.071 174.970 174.900 -0.001 0.000 1.211 86 G CA -0.457 44.645 45.100 0.004 0.000 0.950 86 G HN 0.297 nan 8.290 nan 0.000 0.504 87 R N -0.983 119.511 120.500 -0.009 0.000 2.694 87 R HA 0.396 4.735 4.340 -0.000 0.000 0.268 87 R C 0.085 176.365 176.300 -0.035 0.000 1.061 87 R CA -0.274 55.813 56.100 -0.020 0.000 1.133 87 R CB 0.521 30.801 30.300 -0.033 0.000 1.020 87 R HN 0.262 nan 8.270 nan 0.000 0.475 88 S N 1.050 116.729 115.700 -0.035 0.000 2.481 88 S HA 0.244 4.714 4.470 -0.000 0.000 0.276 88 S C 1.264 175.811 174.600 -0.088 0.000 1.247 88 S CA 0.004 58.181 58.200 -0.038 0.000 1.053 88 S CB 0.894 64.084 63.200 -0.016 0.000 0.925 88 S HN 0.715 nan 8.310 nan 0.000 0.491 89 A N 5.015 127.760 122.820 -0.125 0.000 1.865 89 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 89 A C 0.763 178.043 177.584 -0.506 0.000 1.191 89 A CA 1.252 53.106 52.037 -0.305 0.000 0.623 89 A CB -0.328 18.499 19.000 -0.289 0.000 0.826 89 A HN 0.907 nan 8.150 nan 0.000 0.444 90 H N -0.708 118.352 119.070 -0.016 0.000 2.761 90 H HA 0.359 4.915 4.556 -0.000 0.000 0.263 90 H C -2.677 172.637 175.328 -0.023 0.000 1.292 90 H CA -1.587 54.447 56.048 -0.023 0.000 1.540 90 H CB 0.657 30.408 29.762 -0.018 0.000 1.569 90 H HN 0.459 nan 8.280 nan 0.000 0.510 91 P HA 0.399 nan 4.420 nan 0.000 0.286 91 P C -2.809 174.478 177.300 -0.022 0.000 1.292 91 P CA -1.947 61.160 63.100 0.013 0.000 0.842 91 P CB 1.125 32.819 31.700 -0.010 0.000 1.207 92 P HA 0.180 nan 4.420 nan 0.000 0.268 92 P C -0.578 176.586 177.300 -0.227 0.000 1.208 92 P CA 0.411 63.388 63.100 -0.205 0.000 0.777 92 P CB 0.290 31.835 31.700 -0.258 0.000 0.875 93 K N 1.039 121.268 120.400 -0.286 0.000 2.507 93 K HA 0.234 4.554 4.320 -0.000 0.000 0.251 93 K C 0.817 177.294 176.600 -0.205 0.000 0.943 93 K CA -0.499 55.671 56.287 -0.195 0.000 0.794 93 K CB 1.460 33.889 32.500 -0.118 0.000 1.188 93 K HN 0.209 nan 8.250 nan 0.000 0.428 94 T N 1.825 116.291 114.554 -0.147 0.000 2.778 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 94 T C 1.030 175.686 174.700 -0.073 0.000 1.050 94 T CA 1.804 63.845 62.100 -0.098 0.000 1.137 94 T CB 0.011 68.848 68.868 -0.052 0.000 0.860 94 T HN 0.529 nan 8.240 nan 0.000 0.468 95 E N 0.977 121.135 120.200 -0.070 0.000 2.204 95 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 95 E C 0.999 177.570 176.600 -0.048 0.000 0.989 95 E CA 0.435 56.805 56.400 -0.050 0.000 0.824 95 E CB -0.081 29.592 29.700 -0.045 0.000 0.756 95 E HN 0.443 nan 8.360 nan 0.000 0.477 96 K N 1.868 122.227 120.400 -0.069 0.000 2.489 96 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 96 K C -0.461 176.118 176.600 -0.035 0.000 1.000 96 K CA 0.005 56.257 56.287 -0.058 0.000 1.012 96 K CB 0.415 32.864 32.500 -0.085 0.000 0.903 96 K HN -0.168 nan 8.250 nan 0.000 0.485 97 D N 3.888 124.276 120.400 -0.021 0.000 2.365 97 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 97 D C -0.124 176.176 176.300 0.001 0.000 1.190 97 D CA -0.123 53.872 54.000 -0.007 0.000 0.867 97 D CB 0.625 41.421 40.800 -0.006 0.000 1.050 97 D HN 0.508 nan 8.370 nan 0.000 0.491 98 R N 1.502 122.009 120.500 0.013 0.000 2.427 98 R HA 0.131 4.471 4.340 -0.000 0.000 0.262 98 R C 0.765 177.081 176.300 0.026 0.000 0.943 98 R CA -0.337 55.780 56.100 0.027 0.000 1.081 98 R CB 0.313 30.646 30.300 0.055 0.000 1.166 98 R HN 0.331 nan 8.270 nan 0.000 0.534 99 S N 0.163 115.874 115.700 0.017 0.000 2.646 99 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 99 S C -0.064 174.543 174.600 0.011 0.000 1.222 99 S CA -0.743 57.466 58.200 0.015 0.000 1.014 99 S CB 1.184 64.391 63.200 0.012 0.000 0.991 99 S HN 0.092 nan 8.310 nan 0.000 0.533 100 L N 1.550 122.779 121.223 0.010 0.000 2.362 100 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 100 L C -0.757 176.116 176.870 0.006 0.000 0.998 100 L CA -0.872 53.972 54.840 0.007 0.000 0.820 100 L CB 1.921 43.985 42.059 0.008 0.000 1.270 100 L HN 0.639 nan 8.230 nan 0.000 0.415 101 D N 1.954 122.357 120.400 0.004 0.000 2.340 101 D HA 0.742 5.382 4.640 -0.000 0.000 0.251 101 D C -1.095 175.207 176.300 0.002 0.000 1.080 101 D CA -0.013 53.989 54.000 0.003 0.000 0.971 101 D CB 1.823 42.624 40.800 0.002 0.000 1.137 101 D HN 0.148 nan 8.370 nan 0.000 0.475 102 L N 1.552 122.776 121.223 0.002 0.000 2.705 102 L HA 0.304 4.644 4.340 -0.000 0.000 0.260 102 L C -1.737 175.133 176.870 0.000 0.000 0.921 102 L CA -0.656 54.185 54.840 0.001 0.000 0.948 102 L CB 1.581 43.641 42.059 0.001 0.000 1.427 102 L HN 0.213 nan 8.230 nan 0.000 0.432 103 N N 3.412 122.112 118.700 -0.001 0.000 2.454 103 N HA 0.054 4.794 4.740 -0.000 0.000 0.260 103 N C 0.585 176.094 175.510 -0.001 0.000 1.218 103 N CA -0.008 53.042 53.050 -0.001 0.000 0.904 103 N CB 0.659 39.145 38.487 -0.001 0.000 1.065 103 N HN 0.593 nan 8.380 nan 0.000 0.462 104 D N 2.267 122.667 120.400 -0.001 0.000 2.172 104 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 104 D C 1.242 177.540 176.300 -0.003 0.000 0.999 104 D CA 1.508 55.508 54.000 -0.001 0.000 0.856 104 D CB 0.257 41.057 40.800 -0.000 0.000 0.934 104 D HN 0.535 nan 8.370 nan 0.000 0.453 105 K N 0.520 120.918 120.400 -0.003 0.000 2.002 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 105 K C 2.184 178.781 176.600 -0.006 0.000 1.048 105 K CA 0.966 57.250 56.287 -0.005 0.000 0.930 105 K CB -0.134 32.364 32.500 -0.004 0.000 0.714 105 K HN 0.107 nan 8.250 nan 0.000 0.438 106 E N 0.495 120.692 120.200 -0.005 0.000 2.118 106 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 106 E C 2.153 178.749 176.600 -0.007 0.000 0.992 106 E CA 1.109 57.505 56.400 -0.006 0.000 0.804 106 E CB 0.119 29.816 29.700 -0.004 0.000 0.741 106 E HN 0.150 nan 8.360 nan 0.000 0.458 107 R N 0.195 120.692 120.500 -0.006 0.000 2.073 107 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 107 R C 2.235 178.530 176.300 -0.010 0.000 1.120 107 R CA 1.485 57.581 56.100 -0.006 0.000 0.967 107 R CB 0.030 30.328 30.300 -0.003 0.000 0.862 107 R HN 0.206 nan 8.270 nan 0.000 0.436 108 Q N 0.356 120.150 119.800 -0.010 0.000 2.124 108 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 108 Q C 2.083 178.071 176.000 -0.021 0.000 0.977 108 Q CA 1.140 56.935 55.803 -0.014 0.000 0.850 108 Q CB -0.150 28.581 28.738 -0.011 0.000 0.901 108 Q HN 0.217 nan 8.270 nan 0.000 0.429 109 L N 0.976 122.188 121.223 -0.018 0.000 2.042 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 109 L C 2.161 179.015 176.870 -0.028 0.000 1.076 109 L CA 2.221 57.047 54.840 -0.023 0.000 0.749 109 L CB -1.047 41.002 42.059 -0.016 0.000 0.893 109 L HN 0.145 nan 8.230 nan 0.000 0.432 110 A N -1.469 121.338 122.820 -0.022 0.000 1.972 110 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 110 A C 2.287 179.853 177.584 -0.030 0.000 1.169 110 A CA 1.746 53.770 52.037 -0.022 0.000 0.635 110 A CB -0.930 18.062 19.000 -0.014 0.000 0.810 110 A HN 0.317 nan 8.150 nan 0.000 0.446 111 V N -0.191 119.704 119.914 -0.032 0.000 2.307 111 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 111 V C 2.643 178.695 176.094 -0.070 0.000 1.045 111 V CA 2.297 64.574 62.300 -0.038 0.000 1.024 111 V CB -0.764 31.042 31.823 -0.028 0.000 0.651 111 V HN 0.539 nan 8.190 nan 0.000 0.449 112 R N -0.250 120.205 120.500 -0.076 0.000 2.073 112 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 112 R C 2.693 178.915 176.300 -0.130 0.000 1.134 112 R CA 1.711 57.742 56.100 -0.116 0.000 0.952 112 R CB -0.644 29.605 30.300 -0.084 0.000 0.850 112 R HN 0.420 nan 8.270 nan 0.000 0.433 113 S N 0.035 115.686 115.700 -0.081 0.000 2.382 113 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 113 S C 1.973 176.532 174.600 -0.069 0.000 1.027 113 S CA 1.195 59.356 58.200 -0.066 0.000 0.991 113 S CB -0.147 63.031 63.200 -0.038 0.000 0.823 113 S HN 0.467 nan 8.310 nan 0.000 0.469 114 A N 1.197 123.980 122.820 -0.062 0.000 1.930 114 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 114 A C 2.039 179.580 177.584 -0.073 0.000 1.175 114 A CA 1.239 53.249 52.037 -0.045 0.000 0.627 114 A CB -0.768 18.215 19.000 -0.029 0.000 0.815 114 A HN 0.490 nan 8.150 nan 0.000 0.443 115 L N -0.138 120.994 121.223 -0.151 0.000 1.990 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 115 L C 2.917 179.563 176.870 -0.374 0.000 1.072 115 L CA 2.166 56.819 54.840 -0.312 0.000 0.755 115 L CB -1.214 40.521 42.059 -0.540 0.000 0.889 115 L HN 0.408 nan 8.230 nan 0.000 0.432 116 A N -1.089 121.550 122.820 -0.302 0.000 1.940 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 116 A C 2.384 179.971 177.584 0.004 0.000 1.176 116 A CA 1.756 53.719 52.037 -0.124 0.000 0.631 116 A CB -0.920 18.031 19.000 -0.083 0.000 0.814 116 A HN 0.479 nan 8.150 nan 0.000 0.446 117 A N -1.295 121.519 122.820 -0.010 0.000 2.070 117 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 117 A C 2.155 179.768 177.584 0.049 0.000 1.159 117 A CA 2.008 54.058 52.037 0.023 0.000 0.656 117 A CB -1.004 18.004 19.000 0.014 0.000 0.800 117 A HN 0.410 nan 8.150 nan 0.000 0.453 118 T N -0.102 114.497 114.554 0.074 0.000 2.915 118 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 118 T C 1.584 176.361 174.700 0.129 0.000 1.071 118 T CA 1.176 63.348 62.100 0.119 0.000 1.132 118 T CB -0.179 68.841 68.868 0.252 0.000 0.878 118 T HN 0.523 nan 8.240 nan 0.000 0.479 119 A N 1.186 124.116 122.820 0.182 0.000 2.476 119 A HA 0.209 4.529 4.320 -0.000 0.000 0.263 119 A C 0.414 178.035 177.584 0.061 0.000 1.342 119 A CA -0.238 51.868 52.037 0.116 0.000 0.926 119 A CB -0.003 19.104 19.000 0.178 0.000 1.019 119 A HN 0.246 nan 8.150 nan 0.000 0.515 120 D N 0.178 120.611 120.400 0.055 0.000 2.438 120 D HA 0.498 5.138 4.640 -0.000 0.000 0.257 120 D C 1.116 177.457 176.300 0.069 0.000 1.148 120 D CA 0.304 54.336 54.000 0.054 0.000 0.902 120 D CB 1.159 41.991 40.800 0.054 0.000 1.062 120 D HN 0.079 nan 8.370 nan 0.000 0.518 121 A N 3.869 126.739 122.820 0.084 0.000 1.971 121 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 121 A C 1.669 179.373 177.584 0.200 0.000 1.182 121 A CA 1.615 53.753 52.037 0.167 0.000 0.649 121 A CB -0.102 19.003 19.000 0.176 0.000 0.818 121 A HN 0.577 nan 8.150 nan 0.000 0.458 122 D N -0.212 120.260 120.400 0.120 0.000 2.084 122 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 122 D C 2.078 178.442 176.300 0.107 0.000 0.985 122 D CA 1.090 55.149 54.000 0.098 0.000 0.826 122 D CB -0.425 40.411 40.800 0.061 0.000 0.978 122 D HN 0.444 nan 8.370 nan 0.000 0.456 123 L N 0.967 122.244 121.223 0.090 0.000 1.997 123 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 123 L C 2.696 179.639 176.870 0.123 0.000 1.074 123 L CA 1.031 55.922 54.840 0.085 0.000 0.763 123 L CB -0.537 41.562 42.059 0.065 0.000 0.890 123 L HN -0.051 nan 8.230 nan 0.000 0.434 124 V N -0.029 119.967 119.914 0.136 0.000 2.324 124 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 124 V C 2.679 178.972 176.094 0.333 0.000 1.060 124 V CA 1.975 64.378 62.300 0.172 0.000 1.042 124 V CB -1.072 30.765 31.823 0.022 0.000 0.650 124 V HN 0.550 nan 8.190 nan 0.000 0.450 125 A N -0.303 122.716 122.820 0.333 0.000 1.930 125 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 125 A C 2.008 179.677 177.584 0.142 0.000 1.175 125 A CA 1.759 53.946 52.037 0.251 0.000 0.627 125 A CB -0.491 18.572 19.000 0.104 0.000 0.815 125 A HN 0.555 nan 8.150 nan 0.000 0.443 126 D N -0.551 119.917 120.400 0.114 0.000 2.117 126 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 126 D C 1.992 178.333 176.300 0.069 0.000 0.982 126 D CA 1.162 55.204 54.000 0.070 0.000 0.828 126 D CB -0.410 40.423 40.800 0.056 0.000 0.967 126 D HN 0.476 nan 8.370 nan 0.000 0.464 127 R N 0.019 120.582 120.500 0.105 0.000 2.261 127 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 127 R C 1.213 177.519 176.300 0.009 0.000 1.141 127 R CA 1.572 57.723 56.100 0.085 0.000 1.001 127 R CB -0.002 30.400 30.300 0.171 0.000 0.866 127 R HN 0.336 nan 8.270 nan 0.000 0.468 128 G N -1.581 107.242 108.800 0.038 0.000 2.284 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 128 G C -0.454 174.430 174.900 -0.027 0.000 0.998 128 G CA 0.045 45.123 45.100 -0.036 0.000 0.651 128 G HN 0.512 nan 8.290 nan 0.000 0.489 129 H N 1.638 120.777 119.070 0.115 0.000 2.972 129 H HA 0.442 4.998 4.556 -0.000 0.000 0.343 129 H C 0.039 175.511 175.328 0.241 0.000 1.054 129 H CA 0.627 56.777 56.048 0.170 0.000 1.412 129 H CB 0.646 30.515 29.762 0.178 0.000 1.385 129 H HN 0.077 nan 8.280 nan 0.000 0.600 130 E N 3.629 124.020 120.200 0.318 0.000 2.134 130 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 130 E C -0.843 175.932 176.600 0.292 0.000 0.959 130 E CA -0.391 56.112 56.400 0.173 0.000 0.783 130 E CB 0.724 30.467 29.700 0.072 0.000 1.095 130 E HN 0.509 nan 8.360 nan 0.000 0.399 131 F N -0.759 119.202 119.950 0.018 0.000 2.744 131 F HA 0.404 4.931 4.527 -0.000 0.000 0.311 131 F C -0.875 174.925 175.800 0.000 0.000 1.144 131 F CA -1.000 57.002 58.000 0.002 0.000 0.938 131 F CB 1.341 40.331 39.000 -0.017 0.000 1.292 131 F HN -0.024 nan 8.300 nan 0.000 0.444 132 D N 2.283 122.713 120.400 0.050 0.000 2.795 132 D HA 0.220 4.860 4.640 -0.000 0.000 0.335 132 D C -0.694 175.660 176.300 0.091 0.000 1.262 132 D CA -0.018 53.968 54.000 -0.024 0.000 0.885 132 D CB 1.030 41.825 40.800 -0.008 0.000 1.047 132 D HN 0.571 nan 8.370 nan 0.000 0.500 133 R N 0.364 121.010 120.500 0.244 0.000 2.888 133 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 133 R C -0.236 176.200 176.300 0.226 0.000 1.020 133 R CA -0.503 55.734 56.100 0.228 0.000 0.963 133 R CB 2.016 32.453 30.300 0.228 0.000 1.197 133 R HN -0.171 nan 8.270 nan 0.000 0.481 134 D N 0.587 121.071 120.400 0.139 0.000 2.525 134 D HA 0.028 4.668 4.640 -0.000 0.000 0.248 134 D C -0.409 175.950 176.300 0.099 0.000 1.000 134 D CA 0.693 54.762 54.000 0.114 0.000 0.923 134 D CB 0.570 41.412 40.800 0.071 0.000 1.101 134 D HN 0.480 nan 8.370 nan 0.000 0.493 135 E N 0.672 120.915 120.200 0.073 0.000 2.349 135 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 135 E C -0.653 175.942 176.600 -0.008 0.000 1.064 135 E CA -0.282 56.139 56.400 0.035 0.000 0.886 135 E CB 2.572 32.302 29.700 0.051 0.000 1.036 135 E HN -0.249 nan 8.360 nan 0.000 0.413 136 V N 2.940 122.829 119.914 -0.043 0.000 3.036 136 V HA 0.242 4.362 4.120 -0.000 0.000 0.288 136 V C -2.449 173.594 176.094 -0.084 0.000 1.407 136 V CA -1.508 60.733 62.300 -0.098 0.000 0.983 136 V CB 2.440 34.174 31.823 -0.148 0.000 1.128 136 V HN 0.630 nan 8.190 nan 0.000 0.439 137 P HA 0.228 nan 4.420 nan 0.000 0.273 137 P C -0.606 176.650 177.300 -0.074 0.000 1.250 137 P CA 0.004 63.078 63.100 -0.044 0.000 0.793 137 P CB 0.885 32.682 31.700 0.161 0.000 1.011 138 V N 1.478 121.340 119.914 -0.087 0.000 2.432 138 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 138 V C 0.687 176.763 176.094 -0.029 0.000 1.046 138 V CA -0.269 61.960 62.300 -0.117 0.000 0.945 138 V CB 0.924 32.608 31.823 -0.233 0.000 0.992 138 V HN 0.231 nan 8.190 nan 0.000 0.471 139 V N 6.091 126.020 119.914 0.026 0.000 2.532 139 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 139 V C -0.017 176.136 176.094 0.098 0.000 1.041 139 V CA -0.327 62.006 62.300 0.056 0.000 0.926 139 V CB 1.940 33.771 31.823 0.014 0.000 0.992 139 V HN 0.634 nan 8.190 nan 0.000 0.457 140 V N 2.132 122.080 119.914 0.056 0.000 3.114 140 V HA 0.485 4.605 4.120 -0.000 0.000 0.308 140 V C -0.010 176.136 176.094 0.087 0.000 1.168 140 V CA -0.820 61.521 62.300 0.069 0.000 1.015 140 V CB 2.675 34.470 31.823 -0.047 0.000 1.050 140 V HN 0.976 nan 8.190 nan 0.000 0.433 141 S N 0.299 116.064 115.700 0.108 0.000 2.568 141 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 141 S C 0.524 175.212 174.600 0.146 0.000 1.338 141 S CA -0.249 58.014 58.200 0.105 0.000 1.045 141 S CB 0.459 63.715 63.200 0.094 0.000 0.873 141 S HN 0.729 nan 8.310 nan 0.000 0.516 142 D N 1.045 121.518 120.400 0.122 0.000 2.354 142 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 142 D C 0.813 177.198 176.300 0.141 0.000 0.970 142 D CA 0.791 54.873 54.000 0.137 0.000 0.905 142 D CB -0.349 40.508 40.800 0.094 0.000 0.903 142 D HN 0.597 nan 8.370 nan 0.000 0.508 143 D N -0.307 120.170 120.400 0.129 0.000 2.309 143 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 143 D C 1.617 177.994 176.300 0.128 0.000 0.968 143 D CA 0.126 54.187 54.000 0.102 0.000 0.882 143 D CB -0.326 40.526 40.800 0.087 0.000 0.918 143 D HN 0.238 nan 8.370 nan 0.000 0.503 144 F N 2.030 122.005 119.950 0.042 0.000 2.126 144 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 144 F C 1.931 177.744 175.800 0.023 0.000 1.096 144 F CA 1.319 59.344 58.000 0.042 0.000 1.255 144 F CB -0.054 38.988 39.000 0.071 0.000 0.997 144 F HN -0.101 nan 8.300 nan 0.000 0.479 145 E N -0.229 119.969 120.200 -0.003 0.000 2.331 145 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 145 E C 1.227 177.732 176.600 -0.158 0.000 1.008 145 E CA 1.144 57.475 56.400 -0.114 0.000 0.843 145 E CB -0.266 29.444 29.700 0.016 0.000 0.761 145 E HN 0.580 nan 8.360 nan 0.000 0.507 146 D N 0.076 120.402 120.400 -0.123 0.000 2.354 146 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 146 D C 0.820 177.038 176.300 -0.138 0.000 1.015 146 D CA 0.105 54.044 54.000 -0.100 0.000 0.867 146 D CB 0.375 41.147 40.800 -0.045 0.000 0.933 146 D HN 0.131 nan 8.370 nan 0.000 0.520 147 L N 0.707 121.798 121.223 -0.220 0.000 2.499 147 L HA -0.034 4.306 4.340 -0.000 0.000 0.281 147 L C 1.470 178.222 176.870 -0.197 0.000 1.234 147 L CA -0.090 54.623 54.840 -0.212 0.000 0.839 147 L CB 1.070 42.942 42.059 -0.311 0.000 1.104 147 L HN -0.179 nan 8.230 nan 0.000 0.500 148 V N -0.708 119.123 119.914 -0.139 0.000 3.251 148 V HA 0.103 4.223 4.120 -0.000 0.000 0.239 148 V C 0.364 176.396 176.094 -0.103 0.000 1.332 148 V CA 0.233 62.463 62.300 -0.116 0.000 1.224 148 V CB 0.501 32.276 31.823 -0.081 0.000 1.004 148 V HN 0.580 nan 8.190 nan 0.000 0.464 149 K N 1.051 121.399 120.400 -0.086 0.000 2.172 149 K HA 0.401 4.721 4.320 -0.000 0.000 0.276 149 K C 1.020 177.574 176.600 -0.076 0.000 1.013 149 K CA -0.058 56.187 56.287 -0.069 0.000 0.913 149 K CB 1.491 33.963 32.500 -0.047 0.000 1.055 149 K HN 0.090 nan 8.250 nan 0.000 0.461 150 T N 1.985 116.499 114.554 -0.067 0.000 2.674 150 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 150 T C 1.656 176.335 174.700 -0.035 0.000 1.039 150 T CA 1.233 63.294 62.100 -0.064 0.000 1.150 150 T CB 0.059 68.899 68.868 -0.047 0.000 0.864 150 T HN 0.453 nan 8.240 nan 0.000 0.427 151 Q N 0.921 120.705 119.800 -0.026 0.000 2.173 151 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 151 Q C 2.227 178.218 176.000 -0.015 0.000 0.989 151 Q CA 1.539 57.331 55.803 -0.019 0.000 0.872 151 Q CB -0.327 28.398 28.738 -0.021 0.000 0.909 151 Q HN 0.672 nan 8.270 nan 0.000 0.420 152 E N -0.214 119.975 120.200 -0.017 0.000 2.072 152 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 152 E C 2.117 178.735 176.600 0.030 0.000 0.985 152 E CA 1.038 57.437 56.400 -0.002 0.000 0.801 152 E CB 0.118 29.810 29.700 -0.013 0.000 0.750 152 E HN 0.116 nan 8.360 nan 0.000 0.452 153 V N 0.883 120.815 119.914 0.030 0.000 2.594 153 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 153 V C 2.246 178.412 176.094 0.120 0.000 1.069 153 V CA 1.054 63.419 62.300 0.110 0.000 1.082 153 V CB -0.326 31.529 31.823 0.053 0.000 0.680 153 V HN 0.125 nan 8.190 nan 0.000 0.469 154 V N -0.228 119.723 119.914 0.061 0.000 2.270 154 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 154 V C 2.575 178.654 176.094 -0.024 0.000 1.043 154 V CA 2.335 64.653 62.300 0.031 0.000 1.014 154 V CB -0.716 31.079 31.823 -0.047 0.000 0.645 154 V HN 0.555 nan 8.190 nan 0.000 0.447 155 S N 0.235 115.920 115.700 -0.026 0.000 2.359 155 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 155 S C 1.940 176.550 174.600 0.016 0.000 1.039 155 S CA 2.102 60.288 58.200 -0.024 0.000 1.042 155 S CB -0.625 62.571 63.200 -0.007 0.000 0.915 155 S HN 0.440 nan 8.310 nan 0.000 0.439 156 L N 1.717 122.974 121.223 0.058 0.000 2.089 156 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 156 L C 1.913 178.824 176.870 0.068 0.000 1.079 156 L CA 1.673 56.561 54.840 0.081 0.000 0.758 156 L CB -0.688 41.456 42.059 0.142 0.000 0.891 156 L HN 0.325 nan 8.230 nan 0.000 0.433 157 L N -1.093 120.189 121.223 0.100 0.000 2.109 157 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 157 L C 2.453 179.380 176.870 0.096 0.000 1.086 157 L CA 1.110 56.020 54.840 0.116 0.000 0.760 157 L CB -0.506 41.691 42.059 0.230 0.000 0.910 157 L HN 0.331 nan 8.230 nan 0.000 0.437 158 E N 0.332 120.565 120.200 0.054 0.000 2.150 158 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 158 E C 2.227 178.846 176.600 0.031 0.000 0.985 158 E CA 1.053 57.474 56.400 0.035 0.000 0.814 158 E CB -0.096 29.564 29.700 -0.067 0.000 0.752 158 E HN 0.482 nan 8.360 nan 0.000 0.466 159 A N 0.806 123.639 122.820 0.022 0.000 2.016 159 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 159 A C 1.942 179.526 177.584 0.000 0.000 1.162 159 A CA 0.598 52.648 52.037 0.022 0.000 0.662 159 A CB -0.164 18.856 19.000 0.034 0.000 0.812 159 A HN 0.123 nan 8.150 nan 0.000 0.450 160 L N -0.370 120.835 121.223 -0.031 0.000 2.612 160 L HA 0.061 4.401 4.340 -0.000 0.000 0.230 160 L C -0.292 176.540 176.870 -0.063 0.000 1.140 160 L CA -0.006 54.758 54.840 -0.125 0.000 0.896 160 L CB -0.247 41.691 42.059 -0.203 0.000 1.065 160 L HN 0.296 nan 8.230 nan 0.000 0.447 161 D N -0.563 119.845 120.400 0.012 0.000 2.772 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 161 D C 0.753 177.111 176.300 0.097 0.000 1.143 161 D CA 0.637 54.671 54.000 0.056 0.000 0.700 161 D CB -1.259 39.571 40.800 0.049 0.000 1.076 161 D HN 0.168 nan 8.370 nan 0.000 0.430 162 V N -0.676 119.293 119.914 0.091 0.000 3.432 162 V HA -0.014 4.106 4.120 -0.000 0.000 0.298 162 V C 1.674 177.841 176.094 0.122 0.000 1.464 162 V CA 0.188 62.547 62.300 0.099 0.000 1.046 162 V CB 0.484 32.299 31.823 -0.013 0.000 0.887 162 V HN 0.272 nan 8.190 nan 0.000 0.441 163 H N 1.995 121.101 119.070 0.061 0.000 2.456 163 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 163 H C 2.122 177.494 175.328 0.075 0.000 1.079 163 H CA 1.595 57.684 56.048 0.069 0.000 1.322 163 H CB 0.151 29.948 29.762 0.057 0.000 1.388 163 H HN 0.383 nan 8.280 nan 0.000 0.538 164 A N 0.073 122.914 122.820 0.035 0.000 2.032 164 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 164 A C 2.123 179.686 177.584 -0.035 0.000 1.165 164 A CA 2.002 54.036 52.037 -0.005 0.000 0.645 164 A CB -0.559 18.472 19.000 0.052 0.000 0.807 164 A HN 0.613 nan 8.150 nan 0.000 0.453 165 D N -0.489 119.914 120.400 0.004 0.000 2.183 165 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 165 D C 1.651 177.935 176.300 -0.026 0.000 0.969 165 D CA 0.871 54.899 54.000 0.047 0.000 0.842 165 D CB -0.167 40.712 40.800 0.133 0.000 0.957 165 D HN 0.493 nan 8.370 nan 0.000 0.484 166 I N 0.317 120.806 120.570 -0.134 0.000 2.546 166 I HA -0.155 4.015 4.170 -0.000 0.000 0.255 166 I C 1.457 177.468 176.117 -0.175 0.000 1.163 166 I CA 0.650 61.861 61.300 -0.149 0.000 1.457 166 I CB -0.096 37.778 38.000 -0.210 0.000 1.092 166 I HN -0.038 nan 8.210 nan 0.000 0.434 167 D N 0.677 120.929 120.400 -0.247 0.000 2.144 167 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 167 D C 2.176 178.444 176.300 -0.054 0.000 0.984 167 D CA 0.936 54.861 54.000 -0.126 0.000 0.834 167 D CB -0.187 40.562 40.800 -0.085 0.000 0.955 167 D HN 0.251 nan 8.370 nan 0.000 0.465 168 R N 0.629 121.102 120.500 -0.045 0.000 2.066 168 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 168 R C 1.850 178.139 176.300 -0.018 0.000 1.131 168 R CA 1.425 57.512 56.100 -0.022 0.000 0.955 168 R CB -0.130 30.162 30.300 -0.013 0.000 0.851 168 R HN 0.059 nan 8.270 nan 0.000 0.432 169 A N 0.335 123.145 122.820 -0.016 0.000 2.235 169 A HA -0.067 4.253 4.320 -0.000 0.000 0.208 169 A C 0.787 178.369 177.584 -0.004 0.000 1.172 169 A CA 0.717 52.751 52.037 -0.005 0.000 0.786 169 A CB -0.113 18.892 19.000 0.010 0.000 0.804 169 A HN 0.342 nan 8.150 nan 0.000 0.479 170 D N 1.045 121.438 120.400 -0.011 0.000 2.856 170 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 170 D C -0.461 175.839 176.300 0.001 0.000 1.226 170 D CA 0.226 54.223 54.000 -0.004 0.000 0.855 170 D CB -0.472 40.327 40.800 -0.002 0.000 1.065 170 D HN 0.532 nan 8.370 nan 0.000 0.462 171 E N -0.256 119.946 120.200 0.004 0.000 2.294 171 E HA 0.192 4.542 4.350 -0.000 0.000 0.272 171 E C -0.631 175.984 176.600 0.025 0.000 0.896 171 E CA -0.682 55.726 56.400 0.013 0.000 0.802 171 E CB 1.430 31.138 29.700 0.012 0.000 1.267 171 E HN 0.142 nan 8.360 nan 0.000 0.406 172 T N 0.155 114.733 114.554 0.040 0.000 2.882 172 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 172 T C -0.085 174.693 174.700 0.130 0.000 0.992 172 T CA -0.875 61.277 62.100 0.086 0.000 1.076 172 T CB 1.655 70.575 68.868 0.086 0.000 0.961 172 T HN 0.292 nan 8.240 nan 0.000 0.490 173 K N 2.926 123.408 120.400 0.136 0.000 2.206 173 K HA 0.453 4.773 4.320 -0.000 0.000 0.264 173 K C -0.802 175.846 176.600 0.080 0.000 0.967 173 K CA -0.874 55.466 56.287 0.089 0.000 0.844 173 K CB 0.830 33.358 32.500 0.046 0.000 1.099 173 K HN 0.696 nan 8.250 nan 0.000 0.441 174 I N 5.580 126.151 120.570 0.003 0.000 2.281 174 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 174 I C 0.149 176.198 176.117 -0.113 0.000 1.085 174 I CA -0.521 60.685 61.300 -0.156 0.000 1.257 174 I CB 0.816 38.705 38.000 -0.186 0.000 1.430 174 I HN 0.539 nan 8.210 nan 0.000 0.489 175 K N 4.332 124.664 120.400 -0.113 0.000 2.559 175 K HA 0.176 4.496 4.320 -0.000 0.000 0.279 175 K C 0.247 176.804 176.600 -0.070 0.000 0.967 175 K CA -0.125 56.118 56.287 -0.073 0.000 1.000 175 K CB 0.455 32.917 32.500 -0.064 0.000 0.890 175 K HN 0.673 nan 8.250 nan 0.000 0.501 176 A N 1.816 124.608 122.820 -0.047 0.000 2.274 176 A HA 0.659 4.979 4.320 -0.000 0.000 0.309 176 A C 0.315 177.876 177.584 -0.038 0.000 1.226 176 A CA 0.369 52.382 52.037 -0.041 0.000 0.853 176 A CB 0.474 19.457 19.000 -0.029 0.000 1.146 176 A HN 0.805 nan 8.150 nan 0.000 0.518 177 G N 1.001 109.777 108.800 -0.040 0.000 2.381 177 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.672 177 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.672 177 G C -0.005 174.870 174.900 -0.041 0.000 1.324 177 G CA -0.260 44.819 45.100 -0.035 0.000 0.975 177 G HN 0.652 nan 8.290 nan 0.000 0.593 178 Q N -0.152 119.627 119.800 -0.035 0.000 2.472 178 Q HA 0.080 4.420 4.340 -0.000 0.000 0.208 178 Q C 2.569 178.545 176.000 -0.039 0.000 0.958 178 Q CA 0.948 56.730 55.803 -0.036 0.000 0.932 178 Q CB -0.034 28.687 28.738 -0.029 0.000 1.007 178 Q HN 0.970 nan 8.270 nan 0.000 0.508 179 G N 0.890 109.665 108.800 -0.041 0.000 2.545 179 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.222 179 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.222 179 G C 1.382 176.256 174.900 -0.043 0.000 1.126 179 G CA 1.243 46.319 45.100 -0.041 0.000 0.754 179 G HN 0.406 nan 8.290 nan 0.000 0.583 180 S N 0.919 116.584 115.700 -0.057 0.000 2.389 180 S HA -0.142 4.327 4.470 -0.000 0.000 0.231 180 S C 2.578 177.151 174.600 -0.045 0.000 1.052 180 S CA 1.969 60.128 58.200 -0.069 0.000 1.053 180 S CB -0.491 62.657 63.200 -0.086 0.000 0.886 180 S HN 0.745 nan 8.310 nan 0.000 0.456 181 A N 0.467 123.265 122.820 -0.036 0.000 2.209 181 A HA 0.141 4.461 4.320 -0.000 0.000 0.212 181 A C 1.990 179.562 177.584 -0.020 0.000 1.158 181 A CA 0.604 52.626 52.037 -0.025 0.000 0.742 181 A CB -0.247 18.740 19.000 -0.023 0.000 0.790 181 A HN 0.634 nan 8.150 nan 0.000 0.472 182 R N -1.597 118.889 120.500 -0.023 0.000 2.509 182 R HA 0.289 4.629 4.340 -0.000 0.000 0.300 182 R C 0.975 177.269 176.300 -0.010 0.000 0.985 182 R CA 0.476 56.565 56.100 -0.019 0.000 1.092 182 R CB 0.337 30.619 30.300 -0.030 0.000 1.237 182 R HN 0.566 nan 8.270 nan 0.000 0.546 183 G N 1.868 110.665 108.800 -0.004 0.000 2.141 183 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 183 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 183 G C 0.378 175.291 174.900 0.022 0.000 0.984 183 G CA -0.355 44.753 45.100 0.014 0.000 0.660 183 G HN 0.307 nan 8.290 nan 0.000 0.525 184 R N 0.086 120.586 120.500 0.001 0.000 2.935 184 R HA 0.328 4.668 4.340 -0.000 0.000 0.354 184 R C 1.707 177.993 176.300 -0.023 0.000 1.206 184 R CA 0.031 56.135 56.100 0.006 0.000 1.082 184 R CB 0.353 30.649 30.300 -0.008 0.000 1.431 184 R HN 0.323 nan 8.270 nan 0.000 0.582 185 K N 0.385 120.756 120.400 -0.050 0.000 2.057 185 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 185 K C -0.170 176.233 176.600 -0.329 0.000 1.049 185 K CA 1.445 57.593 56.287 -0.232 0.000 0.931 185 K CB 0.182 32.463 32.500 -0.365 0.000 0.714 185 K HN 0.099 nan 8.250 nan 0.000 0.440 186 Y N -0.460 119.837 120.300 -0.005 0.000 2.568 186 Y HA 0.380 4.930 4.550 -0.000 0.000 0.327 186 Y C -0.197 175.700 175.900 -0.005 0.000 1.163 186 Y CA -1.013 57.084 58.100 -0.004 0.000 1.219 186 Y CB 1.419 39.877 38.460 -0.002 0.000 1.308 186 Y HN 0.008 nan 8.280 nan 0.000 0.503 187 R N 0.676 121.290 120.500 0.190 0.000 2.604 187 R HA 0.606 4.946 4.340 -0.000 0.000 0.261 187 R C -2.015 174.333 176.300 0.078 0.000 1.080 187 R CA -0.974 55.184 56.100 0.096 0.000 0.917 187 R CB 1.418 31.749 30.300 0.052 0.000 1.252 187 R HN 0.834 nan 8.270 nan 0.000 0.456 188 R N 1.784 122.313 120.500 0.048 0.000 2.774 188 R HA 0.698 5.038 4.340 -0.000 0.000 0.272 188 R C -2.621 173.687 176.300 0.014 0.000 1.000 188 R CA -2.100 54.019 56.100 0.031 0.000 0.906 188 R CB 1.551 31.866 30.300 0.025 0.000 1.227 188 R HN 0.490 nan 8.270 nan 0.000 0.468 189 P HA 0.089 nan 4.420 nan 0.000 0.270 189 P C -1.010 176.286 177.300 -0.007 0.000 1.223 189 P CA -0.193 62.896 63.100 -0.018 0.000 0.785 189 P CB 0.612 32.291 31.700 -0.035 0.000 0.923 190 A N 1.305 124.115 122.820 -0.017 0.000 2.290 190 A HA 0.534 4.854 4.320 -0.000 0.000 0.310 190 A C 0.797 178.416 177.584 0.059 0.000 1.202 190 A CA 0.014 52.067 52.037 0.027 0.000 0.837 190 A CB 0.141 19.163 19.000 0.038 0.000 1.139 190 A HN 0.577 nan 8.150 nan 0.000 0.509 191 S N 3.138 118.902 115.700 0.107 0.000 4.213 191 S HA 0.593 5.063 4.470 -0.000 0.000 0.205 191 S C 0.402 175.092 174.600 0.151 0.000 1.008 191 S CA -0.423 57.876 58.200 0.166 0.000 1.742 191 S CB -0.631 62.632 63.200 0.104 0.000 0.754 191 S HN 0.565 nan 8.310 nan 0.000 0.715 192 I N 1.870 122.456 120.570 0.027 0.000 2.696 192 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 192 I C -0.510 175.486 176.117 -0.201 0.000 1.129 192 I CA -0.427 60.747 61.300 -0.210 0.000 1.410 192 I CB 0.782 38.540 38.000 -0.403 0.000 1.399 192 I HN 0.433 nan 8.210 nan 0.000 0.579 193 L N 6.781 127.788 121.223 -0.360 0.000 2.305 193 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 193 L C -1.345 175.272 176.870 -0.422 0.000 1.013 193 L CA 0.141 54.845 54.840 -0.227 0.000 0.819 193 L CB 0.749 42.693 42.059 -0.193 0.000 1.227 193 L HN 0.216 nan 8.230 nan 0.000 0.417 194 F N 5.200 125.085 119.950 -0.109 0.000 2.361 194 F HA 0.493 5.020 4.527 -0.000 0.000 0.364 194 F C 0.028 175.756 175.800 -0.120 0.000 1.120 194 F CA -0.674 57.263 58.000 -0.105 0.000 1.102 194 F CB 1.500 40.539 39.000 0.064 0.000 1.183 194 F HN 0.139 nan 8.300 nan 0.000 0.476 195 V N 3.583 123.409 119.914 -0.146 0.000 2.350 195 V HA 0.419 4.539 4.120 -0.000 0.000 0.276 195 V C 0.302 176.405 176.094 0.015 0.000 1.028 195 V CA -0.570 61.638 62.300 -0.154 0.000 0.860 195 V CB 0.887 32.417 31.823 -0.488 0.000 0.990 195 V HN 0.912 nan 8.190 nan 0.000 0.453 196 T N 1.287 115.902 114.554 0.102 0.000 2.855 196 T HA 0.449 4.799 4.350 -0.000 0.000 0.275 196 T C 0.915 175.684 174.700 0.116 0.000 1.022 196 T CA 0.206 62.398 62.100 0.154 0.000 0.977 196 T CB 1.743 70.718 68.868 0.179 0.000 1.559 196 T HN 0.435 nan 8.240 nan 0.000 0.600 197 S N -1.260 114.505 115.700 0.108 0.000 2.931 197 S HA 0.125 4.595 4.470 -0.000 0.000 0.251 197 S C 1.134 175.772 174.600 0.062 0.000 1.078 197 S CA 0.161 58.413 58.200 0.087 0.000 0.835 197 S CB -0.312 62.942 63.200 0.090 0.000 0.798 197 S HN 0.637 nan 8.310 nan 0.000 0.495 198 D N 1.341 121.774 120.400 0.055 0.000 2.149 198 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 198 D C 0.141 176.457 176.300 0.027 0.000 0.967 198 D CA 0.943 54.964 54.000 0.036 0.000 0.848 198 D CB 0.236 41.052 40.800 0.027 0.000 0.998 198 D HN 0.587 nan 8.370 nan 0.000 0.474 199 E N -0.420 119.795 120.200 0.025 0.000 2.392 199 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 199 E C -2.792 173.818 176.600 0.017 0.000 0.964 199 E CA -1.873 54.536 56.400 0.014 0.000 0.777 199 E CB 2.381 32.079 29.700 -0.003 0.000 1.249 199 E HN -0.216 nan 8.360 nan 0.000 0.449 200 P HA -0.057 nan 4.420 nan 0.000 0.266 200 P C -0.411 176.881 177.300 -0.013 0.000 1.195 200 P CA 0.022 63.134 63.100 0.021 0.000 0.768 200 P CB 0.536 32.245 31.700 0.014 0.000 0.838 201 S N 2.124 117.819 115.700 -0.008 0.000 2.519 201 S HA 0.005 4.475 4.470 -0.000 0.000 0.310 201 S C 1.190 175.702 174.600 -0.146 0.000 1.201 201 S CA 0.041 58.169 58.200 -0.120 0.000 1.179 201 S CB -0.884 62.230 63.200 -0.144 0.000 1.104 201 S HN 0.382 nan 8.310 nan 0.000 0.527 202 T N 4.999 119.470 114.554 -0.139 0.000 2.788 202 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 202 T C 2.096 176.709 174.700 -0.146 0.000 1.044 202 T CA 1.331 63.362 62.100 -0.115 0.000 1.139 202 T CB -0.346 68.465 68.868 -0.096 0.000 0.867 202 T HN 0.761 nan 8.240 nan 0.000 0.454 203 A N 0.875 123.573 122.820 -0.204 0.000 2.067 203 A HA 0.364 4.684 4.320 -0.000 0.000 0.219 203 A C 2.380 179.826 177.584 -0.230 0.000 1.158 203 A CA 1.469 53.380 52.037 -0.210 0.000 0.661 203 A CB -0.547 18.299 19.000 -0.256 0.000 0.801 203 A HN 0.514 nan 8.150 nan 0.000 0.452 204 A N 0.062 122.694 122.820 -0.313 0.000 2.140 204 A HA 0.137 4.457 4.320 -0.000 0.000 0.209 204 A C 2.039 179.448 177.584 -0.291 0.000 1.181 204 A CA 0.685 52.458 52.037 -0.439 0.000 0.824 204 A CB -0.301 18.096 19.000 -1.005 0.000 0.879 204 A HN 0.609 nan 8.150 nan 0.000 0.480 205 R N 0.383 120.775 120.500 -0.180 0.000 2.117 205 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 205 R C 1.382 177.656 176.300 -0.044 0.000 1.143 205 R CA 2.130 58.185 56.100 -0.075 0.000 0.968 205 R CB -0.701 29.568 30.300 -0.051 0.000 0.863 205 R HN 0.354 nan 8.270 nan 0.000 0.444 206 N N 0.348 119.014 118.700 -0.056 0.000 2.571 206 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 206 N C -0.099 175.403 175.510 -0.013 0.000 1.154 206 N CA 0.109 53.140 53.050 -0.031 0.000 0.907 206 N CB 0.002 38.468 38.487 -0.034 0.000 0.977 206 N HN 0.196 nan 8.380 nan 0.000 0.449 207 L N 1.072 122.288 121.223 -0.012 0.000 2.490 207 L HA 0.080 4.420 4.340 -0.000 0.000 0.274 207 L C 0.581 177.483 176.870 0.054 0.000 1.201 207 L CA -0.687 54.174 54.840 0.035 0.000 0.869 207 L CB 0.260 42.358 42.059 0.066 0.000 1.123 207 L HN 0.114 nan 8.230 nan 0.000 0.484 208 A N 3.298 126.145 122.820 0.046 0.000 2.563 208 A HA 0.305 4.625 4.320 -0.000 0.000 0.256 208 A C 1.373 178.985 177.584 0.046 0.000 1.056 208 A CA 0.636 52.692 52.037 0.032 0.000 0.775 208 A CB -0.605 18.405 19.000 0.016 0.000 0.973 208 A HN 1.192 nan 8.150 nan 0.000 0.516 209 G N 1.166 109.991 108.800 0.042 0.000 2.189 209 G HA2 0.077 4.037 3.960 -0.000 0.000 0.267 209 G HA3 0.077 4.037 3.960 -0.000 0.000 0.267 209 G C 0.636 175.587 174.900 0.085 0.000 0.975 209 G CA 0.776 45.907 45.100 0.052 0.000 0.644 209 G HN 2.220 nan 8.290 nan 0.000 0.537 210 A N -0.480 122.409 122.820 0.114 0.000 2.304 210 A HA 0.631 4.951 4.320 -0.000 0.000 0.271 210 A C -0.028 177.643 177.584 0.145 0.000 1.091 210 A CA 0.115 52.264 52.037 0.187 0.000 0.812 210 A CB 0.635 19.816 19.000 0.300 0.000 1.056 210 A HN 0.244 nan 8.150 nan 0.000 0.489 211 D N 0.021 120.527 120.400 0.177 0.000 2.879 211 D HA 0.453 5.093 4.640 -0.000 0.000 0.236 211 D C -1.034 175.369 176.300 0.172 0.000 1.171 211 D CA -0.029 54.043 54.000 0.120 0.000 0.868 211 D CB 2.090 42.930 40.800 0.067 0.000 1.598 211 D HN 0.519 nan 8.370 nan 0.000 0.497 212 V N -0.797 119.190 119.914 0.123 0.000 2.513 212 V HA 1.001 5.121 4.120 -0.000 0.000 0.299 212 V C -0.402 175.735 176.094 0.071 0.000 1.035 212 V CA -0.456 61.924 62.300 0.134 0.000 0.889 212 V CB 1.188 33.060 31.823 0.082 0.000 0.988 212 V HN 0.677 nan 8.190 nan 0.000 0.440 213 A N 3.084 125.939 122.820 0.058 0.000 2.564 213 A HA 0.926 5.246 4.320 -0.000 0.000 0.288 213 A C -0.287 177.314 177.584 0.028 0.000 1.164 213 A CA -0.690 51.361 52.037 0.024 0.000 0.712 213 A CB 1.957 20.953 19.000 -0.006 0.000 1.303 213 A HN 0.907 nan 8.150 nan 0.000 0.418 214 T N 0.318 114.888 114.554 0.026 0.000 2.856 214 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 214 T C 1.346 176.073 174.700 0.045 0.000 1.008 214 T CA 0.365 62.489 62.100 0.040 0.000 0.997 214 T CB 1.495 70.387 68.868 0.039 0.000 0.992 214 T HN 1.334 nan 8.240 nan 0.000 0.454 215 A N 2.605 125.467 122.820 0.071 0.000 1.927 215 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 215 A C 2.448 180.078 177.584 0.077 0.000 1.185 215 A CA 2.699 54.797 52.037 0.101 0.000 0.639 215 A CB -1.038 18.043 19.000 0.134 0.000 0.820 215 A HN 0.919 nan 8.150 nan 0.000 0.451 216 S N 0.370 116.105 115.700 0.058 0.000 2.383 216 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 216 S C 1.347 175.968 174.600 0.035 0.000 1.026 216 S CA 1.342 59.569 58.200 0.045 0.000 0.981 216 S CB -0.359 62.863 63.200 0.037 0.000 0.818 216 S HN 0.842 nan 8.310 nan 0.000 0.472 217 E N 0.589 120.808 120.200 0.031 0.000 2.693 217 E HA 0.388 4.738 4.350 -0.000 0.000 0.214 217 E C -0.017 176.594 176.600 0.019 0.000 0.990 217 E CA -0.463 55.951 56.400 0.023 0.000 1.047 217 E CB 0.379 30.090 29.700 0.019 0.000 1.039 217 E HN 0.278 nan 8.360 nan 0.000 0.475 218 V N 2.781 122.709 119.914 0.023 0.000 2.673 218 V HA 0.070 4.190 4.120 -0.000 0.000 0.303 218 V C -0.457 175.642 176.094 0.010 0.000 1.046 218 V CA 0.177 62.484 62.300 0.012 0.000 1.126 218 V CB 0.141 31.968 31.823 0.007 0.000 0.934 218 V HN 0.582 nan 8.190 nan 0.000 0.487 219 N N 3.244 121.946 118.700 0.003 0.000 2.815 219 N HA 0.432 5.172 4.740 -0.000 0.000 0.315 219 N C 0.588 176.097 175.510 -0.002 0.000 1.320 219 N CA -0.078 52.973 53.050 0.002 0.000 0.846 219 N CB 0.868 39.358 38.487 0.004 0.000 1.344 219 N HN 0.400 nan 8.380 nan 0.000 0.593 220 T N -0.534 114.018 114.554 -0.003 0.000 2.759 220 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 220 T C 1.123 175.824 174.700 0.001 0.000 1.042 220 T CA 1.446 63.544 62.100 -0.004 0.000 1.140 220 T CB -0.330 68.536 68.868 -0.004 0.000 0.864 220 T HN 0.504 nan 8.240 nan 0.000 0.455 221 E N 1.035 121.237 120.200 0.003 0.000 2.047 221 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 221 E C 2.026 178.631 176.600 0.008 0.000 0.987 221 E CA 1.544 57.949 56.400 0.007 0.000 0.799 221 E CB -0.132 29.573 29.700 0.008 0.000 0.752 221 E HN 0.709 nan 8.360 nan 0.000 0.449 222 D N 0.235 120.637 120.400 0.003 0.000 2.234 222 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 222 D C 1.747 178.040 176.300 -0.012 0.000 0.962 222 D CA 0.346 54.345 54.000 -0.002 0.000 0.855 222 D CB -0.180 40.615 40.800 -0.008 0.000 0.951 222 D HN 0.053 nan 8.370 nan 0.000 0.500 223 L N 0.236 121.453 121.223 -0.011 0.000 2.095 223 L HA 0.273 4.613 4.340 -0.000 0.000 0.204 223 L C 1.022 177.895 176.870 0.005 0.000 1.080 223 L CA 0.894 55.728 54.840 -0.010 0.000 0.759 223 L CB -0.514 41.542 42.059 -0.005 0.000 0.914 223 L HN 0.154 nan 8.230 nan 0.000 0.439 224 A N 0.225 123.052 122.820 0.011 0.000 3.216 224 A HA 0.497 4.817 4.320 -0.000 0.000 0.321 224 A C -2.485 175.114 177.584 0.025 0.000 1.042 224 A CA -1.104 50.947 52.037 0.023 0.000 0.838 224 A CB -0.296 18.713 19.000 0.016 0.000 1.136 224 A HN -0.016 nan 8.150 nan 0.000 0.483 225 P HA 0.121 nan 4.420 nan 0.000 0.261 225 P C 1.073 178.385 177.300 0.020 0.000 1.183 225 P CA 2.081 65.197 63.100 0.026 0.000 0.761 225 P CB 0.708 32.428 31.700 0.034 0.000 0.785 226 G N 3.043 111.851 108.800 0.014 0.000 2.162 226 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 226 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 226 G C 0.826 175.732 174.900 0.010 0.000 0.976 226 G CA 0.355 45.461 45.100 0.010 0.000 0.655 226 G HN 1.051 nan 8.290 nan 0.000 0.533 227 G N -1.531 107.276 108.800 0.012 0.000 2.159 227 G HA2 0.212 4.172 3.960 -0.000 0.000 0.256 227 G HA3 0.212 4.172 3.960 -0.000 0.000 0.256 227 G C 0.581 175.489 174.900 0.014 0.000 0.977 227 G CA 1.171 46.277 45.100 0.010 0.000 0.652 227 G HN 2.318 nan 8.290 nan 0.000 0.531 228 A N 0.845 123.677 122.820 0.019 0.000 2.260 228 A HA 0.772 5.092 4.320 -0.000 0.000 0.312 228 A C -1.695 175.911 177.584 0.037 0.000 1.321 228 A CA -1.311 50.741 52.037 0.025 0.000 0.928 228 A CB 0.950 19.964 19.000 0.024 0.000 1.158 228 A HN 0.154 nan 8.150 nan 0.000 0.542 229 P HA 0.368 nan 4.420 nan 0.000 0.272 229 P C 0.687 178.021 177.300 0.056 0.000 1.230 229 P CA 1.172 64.293 63.100 0.034 0.000 0.788 229 P CB 0.636 32.351 31.700 0.025 0.000 0.949 230 G N 0.356 109.186 108.800 0.049 0.000 2.545 230 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.279 230 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.279 230 G C -0.232 174.701 174.900 0.056 0.000 1.131 230 G CA -0.563 44.569 45.100 0.053 0.000 1.100 230 G HN 0.698 nan 8.290 nan 0.000 0.525 231 R N 0.552 121.046 120.500 -0.011 0.000 2.265 231 R HA 0.543 4.883 4.340 -0.000 0.000 0.319 231 R C 0.649 176.694 176.300 -0.425 0.000 1.006 231 R CA -1.106 54.918 56.100 -0.126 0.000 0.880 231 R CB 0.476 30.763 30.300 -0.021 0.000 1.077 231 R HN 0.421 nan 8.270 nan 0.000 0.454 232 L N 4.711 125.343 121.223 -0.985 0.000 2.700 232 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 232 L C -0.937 175.615 176.870 -0.530 0.000 1.176 232 L CA 1.417 55.792 54.840 -0.776 0.000 0.961 232 L CB 0.245 41.765 42.059 -0.898 0.000 1.249 232 L HN 0.679 nan 8.230 nan 0.000 0.487 233 T N 3.931 118.258 114.554 -0.378 0.000 2.942 233 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 233 T C -0.862 173.623 174.700 -0.358 0.000 1.044 233 T CA -0.469 61.409 62.100 -0.369 0.000 1.023 233 T CB 2.080 70.808 68.868 -0.233 0.000 1.123 233 T HN 0.487 nan 8.240 nan 0.000 0.512 234 V N 2.555 122.166 119.914 -0.505 0.000 2.447 234 V HA 0.685 4.805 4.120 -0.000 0.000 0.292 234 V C -1.643 174.250 176.094 -0.335 0.000 1.021 234 V CA -0.735 61.337 62.300 -0.380 0.000 0.850 234 V CB 0.112 31.600 31.823 -0.557 0.000 1.005 234 V HN 0.726 nan 8.190 nan 0.000 0.426 235 F N 3.159 123.015 119.950 -0.156 0.000 2.375 235 F HA 0.687 5.214 4.527 0.000 0.000 0.317 235 F C 1.022 176.784 175.800 -0.063 0.000 1.124 235 F CA -0.310 57.650 58.000 -0.066 0.000 1.050 235 F CB 1.701 40.683 39.000 -0.029 0.000 1.314 235 F HN 0.433 nan 8.300 nan 0.000 0.511 236 T N 0.322 115.002 114.554 0.211 0.000 2.823 236 T HA 0.184 4.534 4.350 -0.000 0.000 0.279 236 T C 0.815 175.600 174.700 0.142 0.000 0.998 236 T CA -0.414 61.777 62.100 0.152 0.000 0.994 236 T CB 1.385 70.362 68.868 0.183 0.000 0.960 236 T HN 0.675 nan 8.240 nan 0.000 0.448 237 E N 2.969 123.229 120.200 0.100 0.000 2.181 237 E HA -0.223 4.127 4.350 -0.000 0.000 0.225 237 E C 1.919 178.561 176.600 0.070 0.000 1.073 237 E CA 2.764 59.204 56.400 0.066 0.000 0.916 237 E CB -0.572 29.162 29.700 0.056 0.000 0.793 237 E HN 0.542 nan 8.360 nan 0.000 0.472 238 S N -0.156 115.595 115.700 0.085 0.000 2.383 238 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 238 S C 1.942 176.607 174.600 0.108 0.000 1.026 238 S CA 0.941 59.190 58.200 0.082 0.000 0.981 238 S CB -0.591 62.656 63.200 0.078 0.000 0.818 238 S HN 0.575 nan 8.310 nan 0.000 0.472 239 A N 1.976 124.886 122.820 0.150 0.000 1.859 239 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 239 A C 2.095 179.832 177.584 0.256 0.000 1.198 239 A CA 1.485 53.649 52.037 0.212 0.000 0.629 239 A CB -1.102 18.052 19.000 0.257 0.000 0.830 239 A HN 0.445 nan 8.150 nan 0.000 0.446 240 L N -0.875 120.492 121.223 0.240 0.000 2.034 240 L HA -0.330 4.010 4.340 -0.000 0.000 0.217 240 L C 2.959 179.862 176.870 0.055 0.000 1.077 240 L CA 1.808 56.685 54.840 0.062 0.000 0.769 240 L CB -0.440 41.567 42.059 -0.088 0.000 0.890 240 L HN 0.491 nan 8.230 nan 0.000 0.435 241 A N -0.977 121.876 122.820 0.056 0.000 1.933 241 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 241 A C 2.066 179.691 177.584 0.069 0.000 1.175 241 A CA 1.723 53.788 52.037 0.046 0.000 0.628 241 A CB -0.449 18.572 19.000 0.036 0.000 0.814 241 A HN 0.548 nan 8.150 nan 0.000 0.444 242 E N -0.527 119.728 120.200 0.091 0.000 2.047 242 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 242 E C 1.969 178.628 176.600 0.098 0.000 0.987 242 E CA 1.080 57.532 56.400 0.087 0.000 0.799 242 E CB -0.248 29.508 29.700 0.093 0.000 0.752 242 E HN 0.330 nan 8.360 nan 0.000 0.449 243 V N 1.544 121.545 119.914 0.145 0.000 2.370 243 V HA -0.344 3.776 4.120 -0.000 0.000 0.252 243 V C 2.327 178.477 176.094 0.093 0.000 1.068 243 V CA 1.901 64.293 62.300 0.152 0.000 1.061 243 V CB -0.699 31.289 31.823 0.276 0.000 0.656 243 V HN 0.347 nan 8.190 nan 0.000 0.455 244 A N -0.478 122.405 122.820 0.105 0.000 1.986 244 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 244 A C 1.979 179.586 177.584 0.039 0.000 1.171 244 A CA 2.094 54.178 52.037 0.078 0.000 0.640 244 A CB -0.408 18.634 19.000 0.071 0.000 0.811 244 A HN 0.717 nan 8.150 nan 0.000 0.451 245 E N -0.759 119.463 120.200 0.037 0.000 2.479 245 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 245 E C 0.499 177.108 176.600 0.015 0.000 1.049 245 E CA -0.411 56.003 56.400 0.023 0.000 0.870 245 E CB 0.266 29.980 29.700 0.024 0.000 0.944 245 E HN 0.387 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.508 120.500 0.013 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.103 56.100 0.004 0.000 0.921 246 R CB 0.000 30.305 30.300 0.009 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535