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 1qvf_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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 Q N 0.980 120.741 119.800 -0.066 0.000 2.235 2 Q HA 0.825 5.164 4.340 -0.000 0.000 0.256 2 Q C -1.053 174.888 176.000 -0.098 0.000 0.951 2 Q CA -0.645 55.113 55.803 -0.075 0.000 0.890 2 Q CB 1.742 30.446 28.738 -0.056 0.000 1.279 2 Q HN 0.612 nan 8.270 nan 0.000 0.444 3 A N 1.330 124.085 122.820 -0.109 0.000 2.340 3 A HA 0.543 4.863 4.320 -0.000 0.000 0.297 3 A C -0.663 176.872 177.584 -0.083 0.000 1.195 3 A CA -0.821 51.143 52.037 -0.121 0.000 0.769 3 A CB 0.695 19.584 19.000 -0.186 0.000 1.163 3 A HN 0.644 nan 8.150 nan 0.000 0.472 4 T N 4.302 118.827 114.554 -0.049 0.000 2.775 4 T HA 0.257 4.607 4.350 -0.000 0.000 0.287 4 T C 0.526 175.167 174.700 -0.098 0.000 0.909 4 T CA 0.487 62.531 62.100 -0.094 0.000 1.081 4 T CB -0.876 67.940 68.868 -0.086 0.000 0.891 4 T HN 0.458 nan 8.240 nan 0.000 0.544 5 I N 3.547 124.038 120.570 -0.131 0.000 2.692 5 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 5 I C -0.167 175.836 176.117 -0.190 0.000 1.159 5 I CA -0.179 61.084 61.300 -0.061 0.000 1.423 5 I CB 0.315 38.285 38.000 -0.050 0.000 1.380 5 I HN 0.497 nan 8.210 nan 0.000 0.580 6 Y N 3.549 123.840 120.300 -0.015 0.000 2.509 6 Y HA 0.285 4.835 4.550 -0.000 0.000 0.341 6 Y C 0.191 176.098 175.900 0.013 0.000 1.038 6 Y CA -1.031 57.067 58.100 -0.004 0.000 1.089 6 Y CB 1.277 39.730 38.460 -0.011 0.000 1.241 6 Y HN 0.555 nan 8.280 nan 0.000 0.468 7 D N 1.173 121.669 120.400 0.159 0.000 2.387 7 D HA 0.138 4.777 4.640 -0.000 0.000 0.255 7 D C 0.501 176.885 176.300 0.140 0.000 1.081 7 D CA -0.510 53.560 54.000 0.117 0.000 0.994 7 D CB 1.233 42.073 40.800 0.067 0.000 1.127 7 D HN 0.609 nan 8.370 nan 0.000 0.513 8 L N -0.102 121.195 121.223 0.123 0.000 2.740 8 L HA -0.086 4.254 4.340 -0.000 0.000 0.242 8 L C 0.597 177.528 176.870 0.103 0.000 1.175 8 L CA 0.773 55.690 54.840 0.128 0.000 0.859 8 L CB -0.526 41.603 42.059 0.118 0.000 0.992 8 L HN 0.322 nan 8.230 nan 0.000 0.454 9 D N -0.302 120.157 120.400 0.098 0.000 2.449 9 D HA 0.127 4.767 4.640 -0.000 0.000 0.210 9 D C 1.587 177.945 176.300 0.098 0.000 1.094 9 D CA 0.977 55.025 54.000 0.080 0.000 0.846 9 D CB 1.185 42.023 40.800 0.063 0.000 1.003 9 D HN 0.312 nan 8.370 nan 0.000 0.504 10 G N 1.410 110.297 108.800 0.145 0.000 2.144 10 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 10 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 10 G C 0.055 175.150 174.900 0.326 0.000 0.988 10 G CA -0.461 44.759 45.100 0.200 0.000 0.659 10 G HN 0.142 nan 8.290 nan 0.000 0.522 11 N N 1.517 120.343 118.700 0.210 0.000 2.473 11 N HA 0.497 5.237 4.740 -0.000 0.000 0.291 11 N C 0.764 176.245 175.510 -0.047 0.000 1.083 11 N CA 0.446 53.560 53.050 0.108 0.000 0.951 11 N CB 1.311 39.826 38.487 0.048 0.000 1.164 11 N HN 0.524 nan 8.380 nan 0.000 0.480 12 T N -1.611 112.810 114.554 -0.222 0.000 2.939 12 T HA -0.031 4.319 4.350 -0.000 0.000 0.319 12 T C 0.157 174.713 174.700 -0.240 0.000 1.082 12 T CA -0.096 61.730 62.100 -0.456 0.000 1.133 12 T CB 0.702 69.369 68.868 -0.335 0.000 1.019 12 T HN 0.513 nan 8.240 nan 0.000 0.548 13 D N 1.463 121.720 120.400 -0.239 0.000 3.118 13 D HA 0.371 5.011 4.640 -0.000 0.000 0.286 13 D C 0.643 176.878 176.300 -0.109 0.000 1.255 13 D CA 0.418 54.344 54.000 -0.123 0.000 0.748 13 D CB -0.058 40.699 40.800 -0.071 0.000 1.332 13 D HN 1.244 nan 8.370 nan 0.000 0.575 14 G N 1.795 110.526 108.800 -0.115 0.000 2.587 14 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 14 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 14 G C -0.835 174.001 174.900 -0.106 0.000 1.327 14 G CA -0.036 45.010 45.100 -0.089 0.000 0.898 14 G HN 0.581 nan 8.290 nan 0.000 0.551 15 E N -2.537 117.615 120.200 -0.079 0.000 2.401 15 E HA 0.564 4.914 4.350 -0.000 0.000 0.283 15 E C -1.079 175.483 176.600 -0.064 0.000 1.053 15 E CA -1.109 55.243 56.400 -0.080 0.000 0.842 15 E CB 1.434 31.084 29.700 -0.084 0.000 1.222 15 E HN 1.034 nan 8.360 nan 0.000 0.429 16 V N 0.732 120.603 119.914 -0.070 0.000 3.103 16 V HA 0.365 4.485 4.120 -0.000 0.000 0.318 16 V C -0.453 175.592 176.094 -0.082 0.000 1.114 16 V CA -0.990 61.270 62.300 -0.066 0.000 1.020 16 V CB 1.804 33.589 31.823 -0.064 0.000 1.085 16 V HN 0.716 nan 8.190 nan 0.000 0.446 17 D N 1.932 122.289 120.400 -0.071 0.000 2.348 17 D HA 0.260 4.900 4.640 -0.000 0.000 0.253 17 D C -0.260 175.973 176.300 -0.111 0.000 1.161 17 D CA -0.198 53.757 54.000 -0.075 0.000 0.876 17 D CB 1.679 42.450 40.800 -0.047 0.000 1.160 17 D HN 0.304 nan 8.370 nan 0.000 0.459 18 L N 5.775 126.910 121.223 -0.147 0.000 2.456 18 L HA 0.183 4.523 4.340 -0.000 0.000 0.277 18 L C -1.998 174.805 176.870 -0.110 0.000 1.124 18 L CA -1.102 53.590 54.840 -0.246 0.000 0.880 18 L CB 0.062 41.948 42.059 -0.289 0.000 1.192 18 L HN 0.165 nan 8.230 nan 0.000 0.463 19 P HA -0.050 nan 4.420 nan 0.000 0.269 19 P C -0.115 177.271 177.300 0.143 0.000 1.205 19 P CA -0.047 63.099 63.100 0.078 0.000 0.780 19 P CB 0.695 32.474 31.700 0.133 0.000 0.858 20 D N 0.442 120.894 120.400 0.086 0.000 2.123 20 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 20 D C 1.830 178.172 176.300 0.071 0.000 0.992 20 D CA 1.604 55.644 54.000 0.066 0.000 0.833 20 D CB -0.825 39.995 40.800 0.032 0.000 0.954 20 D HN 0.281 nan 8.370 nan 0.000 0.455 21 V N -0.954 118.987 119.914 0.045 0.000 2.439 21 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 21 V C 1.957 177.981 176.094 -0.116 0.000 1.074 21 V CA 1.387 63.649 62.300 -0.065 0.000 1.076 21 V CB -1.375 30.351 31.823 -0.161 0.000 0.664 21 V HN -0.007 nan 8.190 nan 0.000 0.461 22 F N 1.040 120.956 119.950 -0.057 0.000 2.805 22 F HA 0.139 4.666 4.527 -0.000 0.000 0.301 22 F C 2.185 177.962 175.800 -0.039 0.000 1.196 22 F CA 1.136 59.100 58.000 -0.060 0.000 1.439 22 F CB -0.474 38.464 39.000 -0.103 0.000 1.117 22 F HN 0.289 nan 8.300 nan 0.000 0.581 23 E N -1.327 118.928 120.200 0.092 0.000 2.511 23 E HA 0.060 4.410 4.350 -0.000 0.000 0.209 23 E C 0.503 177.114 176.600 0.019 0.000 0.986 23 E CA -0.027 56.405 56.400 0.054 0.000 0.974 23 E CB 0.348 30.075 29.700 0.045 0.000 1.030 23 E HN 0.039 nan 8.360 nan 0.000 0.490 24 T N 4.600 119.149 114.554 -0.008 0.000 2.905 24 T HA 0.008 4.358 4.350 -0.000 0.000 0.299 24 T C -2.291 172.402 174.700 -0.011 0.000 1.024 24 T CA -0.690 61.398 62.100 -0.021 0.000 1.151 24 T CB 0.358 69.196 68.868 -0.050 0.000 0.987 24 T HN 0.047 nan 8.240 nan 0.000 0.535 25 P HA 0.070 nan 4.420 nan 0.000 0.267 25 P C -0.236 177.062 177.300 -0.003 0.000 1.209 25 P CA -0.266 62.834 63.100 -0.000 0.000 0.763 25 P CB 0.288 31.989 31.700 0.001 0.000 0.816 26 V N 5.443 125.359 119.914 0.002 0.000 2.434 26 V HA -0.053 4.067 4.120 -0.000 0.000 0.281 26 V C 1.302 177.397 176.094 0.002 0.000 1.005 26 V CA 0.707 63.008 62.300 0.002 0.000 1.089 26 V CB -0.785 31.045 31.823 0.012 0.000 0.978 26 V HN 0.482 nan 8.190 nan 0.000 0.474 27 R N 4.079 124.577 120.500 -0.002 0.000 2.423 27 R HA 0.264 4.604 4.340 -0.000 0.000 0.293 27 R C 1.350 177.650 176.300 0.000 0.000 1.196 27 R CA 0.347 56.446 56.100 -0.001 0.000 1.262 27 R CB 0.505 30.802 30.300 -0.005 0.000 1.116 27 R HN 0.799 nan 8.270 nan 0.000 0.566 28 S N 1.230 116.932 115.700 0.004 0.000 2.442 28 S HA -0.179 4.290 4.470 -0.000 0.000 0.236 28 S C 1.224 175.826 174.600 0.003 0.000 1.007 28 S CA 1.208 59.411 58.200 0.005 0.000 0.965 28 S CB -0.195 63.010 63.200 0.009 0.000 0.773 28 S HN 0.701 nan 8.310 nan 0.000 0.504 29 D N 2.255 122.656 120.400 0.002 0.000 2.123 29 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 29 D C 2.090 178.390 176.300 0.000 0.000 0.976 29 D CA 0.783 54.784 54.000 0.002 0.000 0.831 29 D CB -0.636 40.165 40.800 0.001 0.000 0.974 29 D HN 0.471 nan 8.370 nan 0.000 0.469 30 L N 0.305 121.527 121.223 -0.001 0.000 2.056 30 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 30 L C 2.884 179.753 176.870 -0.003 0.000 1.078 30 L CA 0.650 55.488 54.840 -0.003 0.000 0.749 30 L CB -0.366 41.690 42.059 -0.005 0.000 0.901 30 L HN -0.041 nan 8.230 nan 0.000 0.433 31 I N 0.148 120.717 120.570 -0.003 0.000 2.163 31 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 31 I C 2.669 178.786 176.117 0.001 0.000 1.085 31 I CA 1.591 62.890 61.300 -0.002 0.000 1.347 31 I CB -0.957 37.042 38.000 -0.000 0.000 1.044 31 I HN 0.285 nan 8.210 nan 0.000 0.408 32 G N 0.710 109.511 108.800 0.002 0.000 2.442 32 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 32 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 32 G C 1.716 176.618 174.900 0.002 0.000 1.141 32 G CA 0.928 46.030 45.100 0.003 0.000 0.763 32 G HN 0.330 nan 8.290 nan 0.000 0.554 33 K N 0.484 120.885 120.400 0.001 0.000 2.057 33 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 33 K C 2.792 179.393 176.600 0.001 0.000 1.049 33 K CA 1.217 57.505 56.287 0.001 0.000 0.931 33 K CB -0.293 32.207 32.500 0.000 0.000 0.714 33 K HN 0.213 nan 8.250 nan 0.000 0.440 34 A N 0.432 123.253 122.820 0.000 0.000 1.930 34 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 34 A C 2.160 179.745 177.584 0.002 0.000 1.175 34 A CA 1.440 53.477 52.037 0.000 0.000 0.627 34 A CB -0.403 18.596 19.000 -0.002 0.000 0.815 34 A HN 0.178 nan 8.150 nan 0.000 0.443 35 V N -0.494 119.421 119.914 0.003 0.000 2.453 35 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 35 V C 2.557 178.654 176.094 0.005 0.000 1.048 35 V CA 1.951 64.254 62.300 0.004 0.000 1.049 35 V CB -0.739 31.087 31.823 0.005 0.000 0.672 35 V HN 0.527 nan 8.190 nan 0.000 0.457 36 R N 0.008 120.511 120.500 0.005 0.000 2.083 36 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 36 R C 2.418 178.722 176.300 0.007 0.000 1.137 36 R CA 1.727 57.831 56.100 0.006 0.000 0.951 36 R CB -0.537 29.767 30.300 0.005 0.000 0.851 36 R HN 0.532 nan 8.270 nan 0.000 0.434 37 A N 0.620 123.444 122.820 0.006 0.000 1.877 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 37 A C 2.306 179.895 177.584 0.008 0.000 1.186 37 A CA 1.777 53.818 52.037 0.007 0.000 0.620 37 A CB -0.770 18.233 19.000 0.005 0.000 0.822 37 A HN 0.470 nan 8.150 nan 0.000 0.443 38 A N -1.009 121.815 122.820 0.007 0.000 1.972 38 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 38 A C 2.103 179.692 177.584 0.009 0.000 1.169 38 A CA 1.669 53.711 52.037 0.007 0.000 0.635 38 A CB -0.464 18.539 19.000 0.006 0.000 0.810 38 A HN 0.680 nan 8.150 nan 0.000 0.446 39 Q N -1.121 118.684 119.800 0.009 0.000 2.187 39 Q HA 0.065 4.405 4.340 -0.000 0.000 0.199 39 Q C 2.382 178.390 176.000 0.012 0.000 0.957 39 Q CA 0.936 56.745 55.803 0.009 0.000 0.857 39 Q CB -0.212 28.531 28.738 0.008 0.000 0.929 39 Q HN 0.683 nan 8.270 nan 0.000 0.453 40 A N 1.456 124.284 122.820 0.014 0.000 1.897 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 40 A C 1.672 179.268 177.584 0.020 0.000 1.181 40 A CA 1.036 53.084 52.037 0.018 0.000 0.620 40 A CB -0.346 18.665 19.000 0.018 0.000 0.821 40 A HN 0.271 nan 8.150 nan 0.000 0.443 41 N N 0.351 119.061 118.700 0.016 0.000 2.430 41 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 41 N C 1.471 176.991 175.510 0.017 0.000 1.032 41 N CA 1.513 54.572 53.050 0.016 0.000 0.893 41 N CB -0.323 38.171 38.487 0.012 0.000 0.957 41 N HN 0.805 nan 8.380 nan 0.000 0.442 42 R N -0.387 120.123 120.500 0.016 0.000 2.362 42 R HA 0.256 4.596 4.340 -0.000 0.000 0.227 42 R C -0.000 176.311 176.300 0.019 0.000 0.905 42 R CA -0.300 55.810 56.100 0.016 0.000 1.067 42 R CB 0.203 30.510 30.300 0.012 0.000 1.078 42 R HN -0.245 nan 8.270 nan 0.000 0.516 43 K N 2.262 122.677 120.400 0.025 0.000 2.350 43 K HA 0.101 4.421 4.320 -0.000 0.000 0.279 43 K C -0.399 176.230 176.600 0.048 0.000 1.027 43 K CA 0.122 56.428 56.287 0.032 0.000 0.969 43 K CB 0.955 33.480 32.500 0.042 0.000 0.954 43 K HN 0.198 nan 8.250 nan 0.000 0.474 44 Q N 1.546 121.376 119.800 0.050 0.000 2.259 44 Q HA 0.152 4.492 4.340 -0.000 0.000 0.249 44 Q C -0.680 175.409 176.000 0.148 0.000 0.914 44 Q CA -0.725 55.120 55.803 0.071 0.000 0.904 44 Q CB 1.060 29.826 28.738 0.048 0.000 1.213 44 Q HN 0.458 nan 8.270 nan 0.000 0.428 45 D N 1.796 122.275 120.400 0.132 0.000 2.424 45 D HA 0.141 4.781 4.640 -0.000 0.000 0.244 45 D C -0.700 175.737 176.300 0.229 0.000 1.134 45 D CA 0.640 54.730 54.000 0.150 0.000 0.881 45 D CB 0.357 41.193 40.800 0.059 0.000 1.191 45 D HN 0.374 nan 8.370 nan 0.000 0.445 46 Y N -0.744 119.558 120.300 0.004 0.000 2.818 46 Y HA 0.777 5.327 4.550 -0.000 0.000 0.322 46 Y C -0.086 175.817 175.900 0.004 0.000 1.323 46 Y CA -1.214 56.888 58.100 0.005 0.000 1.090 46 Y CB 1.367 39.830 38.460 0.005 0.000 1.328 46 Y HN 0.503 nan 8.280 nan 0.000 0.482 47 G N 0.379 109.190 108.800 0.019 0.000 2.343 47 G HA2 0.402 4.362 3.960 -0.000 0.000 0.298 47 G HA3 0.402 4.362 3.960 -0.000 0.000 0.298 47 G C -1.286 173.626 174.900 0.019 0.000 1.644 47 G CA -0.605 44.438 45.100 -0.095 0.000 0.958 47 G HN 1.211 nan 8.290 nan 0.000 0.702 48 S N 0.679 116.386 115.700 0.011 0.000 2.589 48 S HA 0.454 4.924 4.470 -0.000 0.000 0.265 48 S C 0.282 174.888 174.600 0.009 0.000 1.342 48 S CA -0.164 58.050 58.200 0.025 0.000 1.005 48 S CB 1.474 64.685 63.200 0.019 0.000 0.909 48 S HN 0.818 nan 8.310 nan 0.000 0.555 49 D N 0.941 121.356 120.400 0.024 0.000 2.487 49 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 49 D C 1.225 177.526 176.300 0.002 0.000 1.154 49 D CA 0.088 54.108 54.000 0.033 0.000 0.876 49 D CB 0.576 41.411 40.800 0.059 0.000 1.161 49 D HN 0.593 nan 8.370 nan 0.000 0.478 50 E N 3.314 123.495 120.200 -0.032 0.000 2.130 50 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 50 E C 1.016 177.455 176.600 -0.269 0.000 0.998 50 E CA 1.324 57.620 56.400 -0.173 0.000 0.806 50 E CB -0.195 29.352 29.700 -0.255 0.000 0.738 50 E HN 0.693 nan 8.360 nan 0.000 0.459 51 Y N 0.137 120.433 120.300 -0.006 0.000 2.524 51 Y HA 0.323 4.873 4.550 -0.000 0.000 0.266 51 Y C 0.784 176.680 175.900 -0.007 0.000 1.180 51 Y CA -0.350 57.746 58.100 -0.007 0.000 1.244 51 Y CB 0.457 38.913 38.460 -0.006 0.000 1.125 51 Y HN -0.129 nan 8.280 nan 0.000 0.524 52 A N 0.470 123.349 122.820 0.100 0.000 2.522 52 A HA 0.388 4.708 4.320 -0.000 0.000 0.256 52 A C 1.589 179.202 177.584 0.049 0.000 1.086 52 A CA 0.988 53.064 52.037 0.066 0.000 0.763 52 A CB -0.819 18.204 19.000 0.038 0.000 1.024 52 A HN 0.891 nan 8.150 nan 0.000 0.502 53 G N 1.373 110.203 108.800 0.050 0.000 2.225 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G C 0.637 175.564 174.900 0.045 0.000 0.988 53 G CA 0.556 45.677 45.100 0.035 0.000 0.625 53 G HN 0.842 nan 8.290 nan 0.000 0.527 54 L N -0.229 121.043 121.223 0.083 0.000 2.585 54 L HA 0.302 4.642 4.340 -0.000 0.000 0.226 54 L C 1.711 178.635 176.870 0.089 0.000 1.113 54 L CA -0.157 54.744 54.840 0.102 0.000 0.876 54 L CB 0.196 42.367 42.059 0.187 0.000 1.072 54 L HN 0.064 nan 8.230 nan 0.000 0.468 55 R N 0.702 121.240 120.500 0.063 0.000 4.154 55 R HA 0.145 4.485 4.340 -0.000 0.000 0.186 55 R C -0.138 176.163 176.300 0.002 0.000 1.750 55 R CA 0.162 56.270 56.100 0.013 0.000 1.431 55 R CB -0.161 30.139 30.300 0.000 0.000 1.383 55 R HN -0.035 nan 8.270 nan 0.000 0.788 56 T N -0.582 113.973 114.554 0.002 0.000 2.893 56 T HA 0.271 4.621 4.350 -0.000 0.000 0.337 56 T C -2.477 172.215 174.700 -0.014 0.000 1.587 56 T CA -1.180 60.916 62.100 -0.007 0.000 1.066 56 T CB 1.630 70.496 68.868 -0.002 0.000 1.414 56 T HN 0.179 nan 8.240 nan 0.000 0.488 57 P HA 0.417 nan 4.420 nan 0.000 0.266 57 P C 0.343 177.612 177.300 -0.051 0.000 1.381 57 P CA -0.156 62.923 63.100 -0.034 0.000 0.940 57 P CB -0.224 31.453 31.700 -0.037 0.000 1.435 58 A N 0.962 123.755 122.820 -0.046 0.000 2.616 58 A HA -0.021 4.299 4.320 -0.000 0.000 0.234 58 A C 0.322 177.851 177.584 -0.092 0.000 1.024 58 A CA 0.804 52.802 52.037 -0.065 0.000 0.758 58 A CB -0.155 18.823 19.000 -0.036 0.000 0.939 58 A HN 0.299 nan 8.150 nan 0.000 0.510 59 E N 0.542 120.646 120.200 -0.160 0.000 2.393 59 E HA 0.445 4.795 4.350 -0.000 0.000 0.273 59 E C -0.912 175.535 176.600 -0.255 0.000 0.918 59 E CA -0.709 55.577 56.400 -0.190 0.000 0.773 59 E CB 2.072 31.636 29.700 -0.226 0.000 1.275 59 E HN 0.620 nan 8.360 nan 0.000 0.451 60 S N 0.856 116.451 115.700 -0.176 0.000 2.525 60 S HA 0.225 4.695 4.470 -0.000 0.000 0.278 60 S C 0.275 174.779 174.600 -0.159 0.000 1.234 60 S CA -0.423 57.713 58.200 -0.106 0.000 1.058 60 S CB 0.176 63.358 63.200 -0.029 0.000 0.983 60 S HN 0.470 nan 8.310 nan 0.000 0.495 61 F N 3.955 123.877 119.950 -0.046 0.000 2.558 61 F HA 0.251 4.778 4.527 -0.000 0.000 0.298 61 F C 1.921 177.649 175.800 -0.120 0.000 1.119 61 F CA 0.882 58.848 58.000 -0.058 0.000 1.451 61 F CB -0.584 38.400 39.000 -0.027 0.000 1.091 61 F HN 0.994 nan 8.300 nan 0.000 0.563 62 G N -0.095 108.670 108.800 -0.058 0.000 2.632 62 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.224 62 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.224 62 G C -0.057 174.712 174.900 -0.219 0.000 1.341 62 G CA -0.568 44.286 45.100 -0.410 0.000 0.880 62 G HN 0.212 nan 8.290 nan 0.000 0.566 63 S N -0.090 115.525 115.700 -0.142 0.000 2.596 63 S HA 0.524 4.994 4.470 -0.000 0.000 0.260 63 S C 1.567 176.207 174.600 0.067 0.000 1.336 63 S CA 1.559 59.839 58.200 0.132 0.000 0.993 63 S CB 1.008 64.299 63.200 0.151 0.000 0.923 63 S HN 2.638 nan 8.310 nan 0.000 0.567 64 G N 0.922 109.761 108.800 0.065 0.000 2.352 64 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.204 64 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.204 64 G C 0.401 175.301 174.900 -0.002 0.000 1.004 64 G CA 0.024 45.140 45.100 0.027 0.000 0.648 64 G HN 0.734 nan 8.290 nan 0.000 0.491 65 R N 0.465 120.957 120.500 -0.012 0.000 2.629 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.386 65 R C 1.303 177.581 176.300 -0.037 0.000 1.071 65 R CA 0.494 56.560 56.100 -0.057 0.000 1.104 65 R CB 0.291 30.501 30.300 -0.151 0.000 1.370 65 R HN 1.487 nan 8.270 nan 0.000 0.574 66 G N 1.315 110.115 108.800 -0.000 0.000 2.249 66 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.273 66 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.273 66 G C -0.321 174.582 174.900 0.006 0.000 1.036 66 G CA 0.671 45.772 45.100 0.003 0.000 0.824 66 G HN 0.525 nan 8.290 nan 0.000 0.504 67 Q N -0.900 118.918 119.800 0.030 0.000 2.387 67 Q HA 0.752 5.092 4.340 -0.000 0.000 0.273 67 Q C 0.376 176.436 176.000 0.099 0.000 1.089 67 Q CA -0.108 55.722 55.803 0.045 0.000 0.824 67 Q CB 1.707 30.463 28.738 0.029 0.000 1.367 67 Q HN 0.913 nan 8.270 nan 0.000 0.443 68 A N 1.520 124.386 122.820 0.076 0.000 2.425 68 A HA 0.126 4.446 4.320 -0.000 0.000 0.242 68 A C -0.816 176.883 177.584 0.192 0.000 1.077 68 A CA 0.035 52.111 52.037 0.065 0.000 0.781 68 A CB -0.013 19.004 19.000 0.028 0.000 1.020 68 A HN 0.884 nan 8.150 nan 0.000 0.494 69 H N 0.846 119.945 119.070 0.047 0.000 3.392 69 H HA 0.312 4.868 4.556 -0.000 0.000 0.253 69 H C -0.780 174.577 175.328 0.048 0.000 1.682 69 H CA -0.407 55.675 56.048 0.056 0.000 1.535 69 H CB -0.274 29.511 29.762 0.039 0.000 1.823 69 H HN 0.264 nan 8.280 nan 0.000 0.576 70 V N 4.028 124.045 119.914 0.172 0.000 2.540 70 V HA 0.191 4.311 4.120 -0.000 0.000 0.302 70 V C -2.102 174.042 176.094 0.084 0.000 1.035 70 V CA -2.350 60.013 62.300 0.105 0.000 0.873 70 V CB 2.039 33.913 31.823 0.086 0.000 0.992 70 V HN 0.466 nan 8.190 nan 0.000 0.428 71 P HA 0.187 nan 4.420 nan 0.000 0.261 71 P C -0.728 176.578 177.300 0.011 0.000 1.183 71 P CA 0.293 63.389 63.100 -0.005 0.000 0.761 71 P CB 0.352 32.044 31.700 -0.013 0.000 0.785 72 K N 2.371 122.761 120.400 -0.017 0.000 2.435 72 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 72 K C -1.370 175.218 176.600 -0.019 0.000 0.954 72 K CA -0.933 55.377 56.287 0.037 0.000 0.820 72 K CB 1.930 34.542 32.500 0.186 0.000 1.292 72 K HN 0.201 nan 8.250 nan 0.000 0.436 73 L N 2.085 123.320 121.223 0.020 0.000 2.464 73 L HA 0.332 4.672 4.340 -0.000 0.000 0.266 73 L C -1.224 175.670 176.870 0.040 0.000 0.965 73 L CA 0.082 54.925 54.840 0.005 0.000 0.833 73 L CB 1.758 43.810 42.059 -0.011 0.000 1.296 73 L HN 0.674 nan 8.230 nan 0.000 0.405 74 D N 4.140 124.571 120.400 0.052 0.000 2.751 74 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 74 D C 1.077 177.423 176.300 0.077 0.000 1.149 74 D CA 1.702 55.737 54.000 0.060 0.000 0.682 74 D CB -1.069 39.752 40.800 0.035 0.000 1.068 74 D HN 1.240 nan 8.370 nan 0.000 0.429 75 G N -0.165 108.711 108.800 0.127 0.000 2.203 75 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 75 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 75 G C 0.298 175.252 174.900 0.090 0.000 1.012 75 G CA 0.734 45.911 45.100 0.128 0.000 0.749 75 G HN 0.640 nan 8.290 nan 0.000 0.512 76 R N -0.038 120.510 120.500 0.079 0.000 2.534 76 R HA 0.695 5.035 4.340 -0.000 0.000 0.301 76 R C 0.557 176.890 176.300 0.056 0.000 0.961 76 R CA 0.029 56.162 56.100 0.055 0.000 0.871 76 R CB 1.056 31.379 30.300 0.039 0.000 1.170 76 R HN 0.637 nan 8.270 nan 0.000 0.446 77 A N 3.730 126.581 122.820 0.052 0.000 2.445 77 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 77 A C -0.255 177.348 177.584 0.030 0.000 1.075 77 A CA 0.148 52.213 52.037 0.047 0.000 0.777 77 A CB 0.442 19.470 19.000 0.045 0.000 1.013 77 A HN 0.844 nan 8.150 nan 0.000 0.493 78 R N -0.679 119.834 120.500 0.023 0.000 2.766 78 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 78 R C 0.848 177.153 176.300 0.009 0.000 1.035 78 R CA -0.278 55.831 56.100 0.014 0.000 0.911 78 R CB 1.136 31.442 30.300 0.011 0.000 1.243 78 R HN 0.976 nan 8.270 nan 0.000 0.460 79 R N -0.485 120.020 120.500 0.008 0.000 1.396 79 R HA -0.229 4.111 4.340 -0.000 0.000 0.053 79 R C 0.046 176.345 176.300 -0.002 0.000 0.951 79 R CA 2.072 58.176 56.100 0.006 0.000 1.960 79 R CB -1.898 28.405 30.300 0.005 0.000 0.309 79 R HN 0.429 nan 8.270 nan 0.000 0.719 80 V N -0.423 119.490 119.914 -0.001 0.000 2.901 80 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 80 V C -1.500 174.587 176.094 -0.011 0.000 1.084 80 V CA -0.116 62.180 62.300 -0.007 0.000 1.184 80 V CB 0.710 32.535 31.823 0.002 0.000 0.941 80 V HN 0.272 nan 8.190 nan 0.000 0.493 81 P HA -0.173 nan 4.420 nan 0.000 0.217 81 P C 1.482 178.773 177.300 -0.014 0.000 1.148 81 P CA 1.653 64.735 63.100 -0.030 0.000 0.828 81 P CB -0.034 31.634 31.700 -0.053 0.000 0.783 82 Q N -0.797 118.999 119.800 -0.007 0.000 2.365 82 Q HA 0.148 4.488 4.340 -0.000 0.000 0.203 82 Q C 0.258 176.261 176.000 0.006 0.000 0.929 82 Q CA 0.160 55.963 55.803 0.000 0.000 0.948 82 Q CB -0.249 28.491 28.738 0.003 0.000 1.043 82 Q HN 0.030 nan 8.270 nan 0.000 0.505 83 A N 0.864 123.688 122.820 0.006 0.000 2.306 83 A HA 0.530 4.850 4.320 -0.000 0.000 0.314 83 A C -0.235 177.355 177.584 0.010 0.000 1.164 83 A CA -0.640 51.403 52.037 0.011 0.000 0.822 83 A CB 1.270 20.279 19.000 0.014 0.000 1.130 83 A HN 0.125 nan 8.150 nan 0.000 0.496 84 V N 4.091 124.012 119.914 0.012 0.000 2.529 84 V HA 0.167 4.286 4.120 -0.000 0.000 0.292 84 V C 0.466 176.567 176.094 0.012 0.000 1.028 84 V CA 0.447 62.754 62.300 0.011 0.000 1.074 84 V CB 0.334 32.165 31.823 0.012 0.000 0.958 84 V HN 1.032 nan 8.190 nan 0.000 0.481 85 K N 1.358 121.765 120.400 0.011 0.000 3.533 85 K HA -0.127 4.193 4.320 -0.000 0.000 0.289 85 K C 0.583 177.189 176.600 0.011 0.000 1.317 85 K CA 1.079 57.374 56.287 0.012 0.000 0.967 85 K CB -1.945 30.563 32.500 0.013 0.000 1.323 85 K HN 0.984 nan 8.250 nan 0.000 0.477 86 G N 1.346 110.151 108.800 0.008 0.000 2.580 86 G HA2 0.401 4.361 3.960 -0.000 0.000 0.278 86 G HA3 0.401 4.361 3.960 -0.000 0.000 0.278 86 G C 0.324 175.223 174.900 -0.001 0.000 1.212 86 G CA -0.218 44.884 45.100 0.004 0.000 0.939 86 G HN 0.329 nan 8.290 nan 0.000 0.513 87 R N -1.333 119.161 120.500 -0.009 0.000 2.863 87 R HA 0.366 4.706 4.340 -0.000 0.000 0.273 87 R C 0.034 176.315 176.300 -0.031 0.000 1.057 87 R CA -0.154 55.935 56.100 -0.019 0.000 1.191 87 R CB 0.260 30.540 30.300 -0.033 0.000 1.104 87 R HN 0.307 nan 8.270 nan 0.000 0.519 88 S N 0.054 115.732 115.700 -0.036 0.000 2.452 88 S HA 0.333 4.803 4.470 -0.000 0.000 0.284 88 S C 1.142 175.689 174.600 -0.088 0.000 1.171 88 S CA -0.074 58.102 58.200 -0.040 0.000 1.064 88 S CB 1.161 64.351 63.200 -0.017 0.000 0.967 88 S HN 0.701 nan 8.310 nan 0.000 0.484 89 A N 4.710 127.452 122.820 -0.130 0.000 1.859 89 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 89 A C 0.787 178.091 177.584 -0.467 0.000 1.198 89 A CA 1.415 53.268 52.037 -0.306 0.000 0.629 89 A CB -0.504 18.304 19.000 -0.320 0.000 0.830 89 A HN 0.914 nan 8.150 nan 0.000 0.446 90 H N -0.685 118.374 119.070 -0.018 0.000 2.716 90 H HA 0.375 4.931 4.556 -0.000 0.000 0.260 90 H C -2.581 172.732 175.328 -0.025 0.000 1.280 90 H CA -1.732 54.301 56.048 -0.025 0.000 1.506 90 H CB 0.455 30.205 29.762 -0.020 0.000 1.514 90 H HN 0.478 nan 8.280 nan 0.000 0.502 91 P HA 0.375 nan 4.420 nan 0.000 0.287 91 P C -2.772 174.514 177.300 -0.024 0.000 1.296 91 P CA -1.870 61.237 63.100 0.013 0.000 0.811 91 P CB 0.892 32.586 31.700 -0.010 0.000 1.211 92 P HA 0.268 nan 4.420 nan 0.000 0.271 92 P C -0.691 176.472 177.300 -0.228 0.000 1.218 92 P CA 0.182 63.155 63.100 -0.212 0.000 0.780 92 P CB 0.336 31.859 31.700 -0.295 0.000 0.901 93 K N 1.040 121.280 120.400 -0.267 0.000 2.397 93 K HA 0.284 4.604 4.320 -0.000 0.000 0.253 93 K C 0.952 177.435 176.600 -0.195 0.000 0.932 93 K CA -0.569 55.607 56.287 -0.184 0.000 0.795 93 K CB 1.426 33.859 32.500 -0.112 0.000 1.159 93 K HN 0.194 nan 8.250 nan 0.000 0.424 94 T N 1.862 116.335 114.554 -0.135 0.000 2.685 94 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 94 T C 1.000 175.658 174.700 -0.069 0.000 1.034 94 T CA 1.872 63.918 62.100 -0.089 0.000 1.149 94 T CB -0.070 68.772 68.868 -0.043 0.000 0.860 94 T HN 0.570 nan 8.240 nan 0.000 0.449 95 E N 1.082 121.244 120.200 -0.063 0.000 2.267 95 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 95 E C 1.002 177.575 176.600 -0.046 0.000 0.998 95 E CA 0.525 56.897 56.400 -0.046 0.000 0.830 95 E CB -0.148 29.527 29.700 -0.042 0.000 0.751 95 E HN 0.452 nan 8.360 nan 0.000 0.491 96 K N 1.913 122.273 120.400 -0.067 0.000 2.451 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 96 K C -0.461 176.117 176.600 -0.036 0.000 1.020 96 K CA -0.087 56.165 56.287 -0.059 0.000 1.008 96 K CB 0.430 32.878 32.500 -0.087 0.000 0.917 96 K HN -0.156 nan 8.250 nan 0.000 0.478 97 D N 4.184 124.570 120.400 -0.023 0.000 2.393 97 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 97 D C -0.091 176.208 176.300 -0.001 0.000 1.192 97 D CA -0.050 53.945 54.000 -0.009 0.000 0.882 97 D CB 0.548 41.343 40.800 -0.008 0.000 1.038 97 D HN 0.496 nan 8.370 nan 0.000 0.499 98 R N 1.649 122.155 120.500 0.010 0.000 2.426 98 R HA 0.128 4.468 4.340 -0.000 0.000 0.263 98 R C 0.652 176.966 176.300 0.024 0.000 0.961 98 R CA -0.327 55.788 56.100 0.024 0.000 1.086 98 R CB 0.257 30.588 30.300 0.050 0.000 1.186 98 R HN 0.328 nan 8.270 nan 0.000 0.537 99 S N 0.064 115.774 115.700 0.016 0.000 2.654 99 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 99 S C -0.139 174.467 174.600 0.010 0.000 1.180 99 S CA -0.794 57.414 58.200 0.014 0.000 1.021 99 S CB 1.395 64.601 63.200 0.011 0.000 1.018 99 S HN 0.082 nan 8.310 nan 0.000 0.532 100 L N 1.618 122.846 121.223 0.009 0.000 2.365 100 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 100 L C -0.696 176.177 176.870 0.005 0.000 1.000 100 L CA -0.871 53.973 54.840 0.006 0.000 0.819 100 L CB 1.937 44.000 42.059 0.007 0.000 1.284 100 L HN 0.643 nan 8.230 nan 0.000 0.418 101 D N 1.829 122.231 120.400 0.003 0.000 2.387 101 D HA 0.742 5.382 4.640 -0.000 0.000 0.251 101 D C -1.087 175.214 176.300 0.002 0.000 1.141 101 D CA 0.018 54.020 54.000 0.002 0.000 0.987 101 D CB 1.631 42.432 40.800 0.001 0.000 1.116 101 D HN 0.127 nan 8.370 nan 0.000 0.491 102 L N 1.532 122.756 121.223 0.001 0.000 2.751 102 L HA 0.270 4.610 4.340 -0.000 0.000 0.261 102 L C -1.685 175.185 176.870 0.000 0.000 0.927 102 L CA -0.620 54.221 54.840 0.001 0.000 0.968 102 L CB 1.415 43.474 42.059 0.001 0.000 1.432 102 L HN 0.215 nan 8.230 nan 0.000 0.439 103 N N 3.168 121.867 118.700 -0.001 0.000 2.412 103 N HA 0.052 4.792 4.740 -0.000 0.000 0.254 103 N C 0.606 176.116 175.510 -0.001 0.000 1.232 103 N CA 0.009 53.059 53.050 -0.001 0.000 0.880 103 N CB 0.678 39.164 38.487 -0.001 0.000 1.076 103 N HN 0.571 nan 8.380 nan 0.000 0.458 104 D N 2.072 122.471 120.400 -0.001 0.000 2.158 104 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 104 D C 1.259 177.557 176.300 -0.003 0.000 0.995 104 D CA 1.405 55.404 54.000 -0.001 0.000 0.846 104 D CB 0.246 41.046 40.800 -0.001 0.000 0.941 104 D HN 0.518 nan 8.370 nan 0.000 0.456 105 K N 0.522 120.920 120.400 -0.003 0.000 2.026 105 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 105 K C 2.147 178.744 176.600 -0.006 0.000 1.048 105 K CA 0.901 57.185 56.287 -0.004 0.000 0.929 105 K CB -0.091 32.407 32.500 -0.004 0.000 0.713 105 K HN 0.110 nan 8.250 nan 0.000 0.439 106 E N 0.572 120.769 120.200 -0.005 0.000 2.110 106 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 106 E C 2.153 178.749 176.600 -0.006 0.000 0.988 106 E CA 0.994 57.391 56.400 -0.005 0.000 0.804 106 E CB 0.149 29.847 29.700 -0.004 0.000 0.745 106 E HN 0.142 nan 8.360 nan 0.000 0.458 107 R N 0.159 120.656 120.500 -0.005 0.000 2.073 107 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 107 R C 2.275 178.569 176.300 -0.009 0.000 1.120 107 R CA 1.485 57.581 56.100 -0.006 0.000 0.967 107 R CB 0.031 30.329 30.300 -0.004 0.000 0.862 107 R HN 0.218 nan 8.270 nan 0.000 0.436 108 Q N 0.299 120.094 119.800 -0.009 0.000 2.124 108 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 108 Q C 2.091 178.079 176.000 -0.020 0.000 0.977 108 Q CA 1.262 57.057 55.803 -0.013 0.000 0.850 108 Q CB -0.150 28.582 28.738 -0.010 0.000 0.901 108 Q HN 0.224 nan 8.270 nan 0.000 0.429 109 L N 0.696 121.909 121.223 -0.017 0.000 2.083 109 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 109 L C 2.091 178.946 176.870 -0.024 0.000 1.083 109 L CA 2.050 56.877 54.840 -0.021 0.000 0.752 109 L CB -0.809 41.241 42.059 -0.015 0.000 0.899 109 L HN 0.109 nan 8.230 nan 0.000 0.433 110 A N -1.266 121.543 122.820 -0.019 0.000 1.930 110 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 110 A C 2.262 179.830 177.584 -0.027 0.000 1.175 110 A CA 1.655 53.681 52.037 -0.019 0.000 0.627 110 A CB -0.953 18.040 19.000 -0.012 0.000 0.815 110 A HN 0.298 nan 8.150 nan 0.000 0.443 111 V N -0.019 119.877 119.914 -0.029 0.000 2.295 111 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 111 V C 2.662 178.717 176.094 -0.066 0.000 1.049 111 V CA 2.346 64.624 62.300 -0.037 0.000 1.024 111 V CB -0.778 31.029 31.823 -0.028 0.000 0.648 111 V HN 0.545 nan 8.190 nan 0.000 0.447 112 R N -0.256 120.201 120.500 -0.071 0.000 2.073 112 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 112 R C 2.675 178.904 176.300 -0.118 0.000 1.134 112 R CA 1.646 57.681 56.100 -0.108 0.000 0.952 112 R CB -0.643 29.610 30.300 -0.079 0.000 0.850 112 R HN 0.437 nan 8.270 nan 0.000 0.433 113 S N 0.156 115.813 115.700 -0.072 0.000 2.382 113 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 113 S C 1.979 176.546 174.600 -0.056 0.000 1.027 113 S CA 1.173 59.339 58.200 -0.056 0.000 0.991 113 S CB -0.122 63.059 63.200 -0.031 0.000 0.823 113 S HN 0.454 nan 8.310 nan 0.000 0.469 114 A N 1.062 123.850 122.820 -0.052 0.000 1.969 114 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 114 A C 2.025 179.578 177.584 -0.052 0.000 1.169 114 A CA 1.023 53.039 52.037 -0.034 0.000 0.635 114 A CB -0.643 18.344 19.000 -0.022 0.000 0.810 114 A HN 0.495 nan 8.150 nan 0.000 0.445 115 L N -0.118 121.030 121.223 -0.126 0.000 1.989 115 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 115 L C 2.917 179.613 176.870 -0.292 0.000 1.071 115 L CA 2.131 56.818 54.840 -0.257 0.000 0.749 115 L CB -1.287 40.486 42.059 -0.476 0.000 0.890 115 L HN 0.396 nan 8.230 nan 0.000 0.431 116 A N -0.899 121.767 122.820 -0.257 0.000 1.908 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 116 A C 2.396 180.003 177.584 0.038 0.000 1.181 116 A CA 1.912 53.898 52.037 -0.085 0.000 0.627 116 A CB -1.016 17.948 19.000 -0.061 0.000 0.818 116 A HN 0.484 nan 8.150 nan 0.000 0.445 117 A N -1.276 121.554 122.820 0.016 0.000 2.076 117 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 117 A C 2.161 179.789 177.584 0.074 0.000 1.160 117 A CA 2.125 54.188 52.037 0.044 0.000 0.653 117 A CB -1.124 17.895 19.000 0.031 0.000 0.801 117 A HN 0.428 nan 8.150 nan 0.000 0.455 118 T N -0.169 114.449 114.554 0.106 0.000 2.915 118 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 118 T C 1.704 176.495 174.700 0.152 0.000 1.071 118 T CA 1.198 63.387 62.100 0.148 0.000 1.132 118 T CB -0.203 68.838 68.868 0.289 0.000 0.878 118 T HN 0.558 nan 8.240 nan 0.000 0.479 119 A N 0.888 123.830 122.820 0.202 0.000 2.302 119 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 119 A C 0.596 178.221 177.584 0.068 0.000 1.243 119 A CA -0.114 51.998 52.037 0.125 0.000 0.856 119 A CB 0.063 19.176 19.000 0.188 0.000 0.893 119 A HN 0.263 nan 8.150 nan 0.000 0.491 120 D N 0.030 120.472 120.400 0.070 0.000 2.461 120 D HA 0.532 5.172 4.640 -0.000 0.000 0.240 120 D C 1.114 177.465 176.300 0.085 0.000 1.094 120 D CA 0.318 54.358 54.000 0.067 0.000 0.868 120 D CB 1.313 42.152 40.800 0.065 0.000 1.062 120 D HN 0.054 nan 8.370 nan 0.000 0.530 121 A N 4.069 126.949 122.820 0.100 0.000 1.958 121 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 121 A C 1.664 179.375 177.584 0.212 0.000 1.178 121 A CA 1.561 53.711 52.037 0.189 0.000 0.642 121 A CB -0.119 18.995 19.000 0.190 0.000 0.816 121 A HN 0.586 nan 8.150 nan 0.000 0.453 122 D N -0.186 120.290 120.400 0.126 0.000 2.097 122 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 122 D C 2.047 178.412 176.300 0.109 0.000 0.984 122 D CA 1.037 55.097 54.000 0.099 0.000 0.826 122 D CB -0.363 40.474 40.800 0.061 0.000 0.973 122 D HN 0.455 nan 8.370 nan 0.000 0.460 123 L N 0.797 122.079 121.223 0.099 0.000 1.989 123 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 123 L C 2.644 179.594 176.870 0.134 0.000 1.071 123 L CA 0.890 55.786 54.840 0.093 0.000 0.749 123 L CB -0.459 41.646 42.059 0.076 0.000 0.890 123 L HN -0.059 nan 8.230 nan 0.000 0.431 124 V N -0.006 120.004 119.914 0.160 0.000 2.453 124 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 124 V C 2.609 178.928 176.094 0.374 0.000 1.068 124 V CA 1.868 64.300 62.300 0.220 0.000 1.070 124 V CB -0.978 30.888 31.823 0.072 0.000 0.664 124 V HN 0.530 nan 8.190 nan 0.000 0.461 125 A N -0.551 122.474 122.820 0.342 0.000 1.970 125 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 125 A C 1.992 179.654 177.584 0.131 0.000 1.170 125 A CA 1.422 53.608 52.037 0.248 0.000 0.645 125 A CB -0.371 18.675 19.000 0.076 0.000 0.816 125 A HN 0.528 nan 8.150 nan 0.000 0.447 126 D N -0.439 120.025 120.400 0.106 0.000 2.149 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 126 D C 1.989 178.319 176.300 0.049 0.000 0.972 126 D CA 0.939 54.975 54.000 0.059 0.000 0.835 126 D CB -0.323 40.506 40.800 0.049 0.000 0.966 126 D HN 0.463 nan 8.370 nan 0.000 0.476 127 R N -0.005 120.543 120.500 0.079 0.000 2.200 127 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 127 R C 1.230 177.500 176.300 -0.051 0.000 1.127 127 R CA 1.528 57.649 56.100 0.036 0.000 0.989 127 R CB 0.069 30.430 30.300 0.102 0.000 0.869 127 R HN 0.312 nan 8.270 nan 0.000 0.459 128 G N -1.487 107.305 108.800 -0.014 0.000 2.296 128 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.188 128 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.188 128 G C -0.469 174.404 174.900 -0.044 0.000 1.000 128 G CA -0.002 45.060 45.100 -0.064 0.000 0.672 128 G HN 0.503 nan 8.290 nan 0.000 0.483 129 H N 1.580 120.722 119.070 0.120 0.000 2.972 129 H HA 0.422 4.978 4.556 -0.000 0.000 0.343 129 H C 0.035 175.513 175.328 0.250 0.000 1.054 129 H CA 0.655 56.808 56.048 0.175 0.000 1.412 129 H CB 0.640 30.510 29.762 0.180 0.000 1.385 129 H HN 0.073 nan 8.280 nan 0.000 0.600 130 E N 3.546 123.946 120.200 0.333 0.000 2.134 130 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 130 E C -0.830 175.966 176.600 0.326 0.000 0.959 130 E CA -0.401 56.116 56.400 0.195 0.000 0.783 130 E CB 0.851 30.604 29.700 0.088 0.000 1.095 130 E HN 0.512 nan 8.360 nan 0.000 0.399 131 F N -0.757 119.205 119.950 0.020 0.000 2.799 131 F HA 0.409 4.936 4.527 -0.000 0.000 0.316 131 F C -1.007 174.794 175.800 0.001 0.000 1.155 131 F CA -0.990 57.012 58.000 0.002 0.000 0.916 131 F CB 1.380 40.368 39.000 -0.019 0.000 1.294 131 F HN -0.004 nan 8.300 nan 0.000 0.447 132 D N 2.248 122.696 120.400 0.082 0.000 2.749 132 D HA 0.219 4.859 4.640 -0.000 0.000 0.338 132 D C -0.823 175.533 176.300 0.095 0.000 1.236 132 D CA -0.067 53.927 54.000 -0.010 0.000 0.845 132 D CB 1.205 42.004 40.800 -0.002 0.000 1.080 132 D HN 0.606 nan 8.370 nan 0.000 0.497 133 R N 0.430 121.071 120.500 0.235 0.000 2.837 133 R HA 0.274 4.614 4.340 -0.000 0.000 0.271 133 R C -0.430 176.001 176.300 0.219 0.000 0.993 133 R CA -0.477 55.752 56.100 0.215 0.000 0.931 133 R CB 2.030 32.454 30.300 0.206 0.000 1.206 133 R HN -0.179 nan 8.270 nan 0.000 0.474 134 D N 0.594 121.076 120.400 0.136 0.000 2.431 134 D HA 0.045 4.685 4.640 -0.000 0.000 0.227 134 D C -0.434 175.925 176.300 0.099 0.000 1.030 134 D CA 0.617 54.684 54.000 0.113 0.000 0.897 134 D CB 0.717 41.559 40.800 0.069 0.000 1.058 134 D HN 0.471 nan 8.370 nan 0.000 0.500 135 E N 0.618 120.863 120.200 0.075 0.000 2.283 135 E HA 0.521 4.871 4.350 -0.000 0.000 0.271 135 E C -0.712 175.885 176.600 -0.005 0.000 1.031 135 E CA -0.430 55.992 56.400 0.037 0.000 0.868 135 E CB 2.767 32.498 29.700 0.052 0.000 1.094 135 E HN -0.267 nan 8.360 nan 0.000 0.401 136 V N 2.784 122.674 119.914 -0.041 0.000 2.971 136 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 136 V C -2.464 173.578 176.094 -0.087 0.000 1.470 136 V CA -1.452 60.791 62.300 -0.095 0.000 0.966 136 V CB 2.392 34.137 31.823 -0.129 0.000 1.156 136 V HN 0.624 nan 8.190 nan 0.000 0.441 137 P HA 0.232 nan 4.420 nan 0.000 0.273 137 P C -0.633 176.619 177.300 -0.080 0.000 1.250 137 P CA -0.010 63.061 63.100 -0.049 0.000 0.793 137 P CB 0.872 32.669 31.700 0.161 0.000 1.011 138 V N 1.372 121.233 119.914 -0.087 0.000 2.408 138 V HA 0.116 4.236 4.120 -0.000 0.000 0.267 138 V C 0.605 176.683 176.094 -0.027 0.000 1.047 138 V CA -0.330 61.901 62.300 -0.116 0.000 0.937 138 V CB 1.012 32.696 31.823 -0.231 0.000 0.999 138 V HN 0.222 nan 8.190 nan 0.000 0.472 139 V N 6.224 126.155 119.914 0.028 0.000 2.472 139 V HA 0.603 4.723 4.120 -0.000 0.000 0.290 139 V C -0.011 176.146 176.094 0.105 0.000 1.037 139 V CA -0.358 61.978 62.300 0.059 0.000 0.908 139 V CB 1.858 33.685 31.823 0.006 0.000 0.985 139 V HN 0.619 nan 8.190 nan 0.000 0.454 140 V N 2.580 122.532 119.914 0.064 0.000 3.040 140 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 140 V C 0.104 176.256 176.094 0.096 0.000 1.115 140 V CA -0.806 61.539 62.300 0.075 0.000 0.998 140 V CB 2.647 34.443 31.823 -0.044 0.000 1.042 140 V HN 0.987 nan 8.190 nan 0.000 0.433 141 S N 0.512 116.281 115.700 0.114 0.000 2.560 141 S HA 0.044 4.514 4.470 -0.000 0.000 0.284 141 S C 0.552 175.240 174.600 0.147 0.000 1.327 141 S CA -0.274 57.991 58.200 0.108 0.000 1.055 141 S CB 0.415 63.672 63.200 0.095 0.000 0.868 141 S HN 0.725 nan 8.310 nan 0.000 0.506 142 D N 1.171 121.644 120.400 0.121 0.000 2.354 142 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 142 D C 0.850 177.233 176.300 0.138 0.000 0.970 142 D CA 0.824 54.905 54.000 0.135 0.000 0.905 142 D CB -0.326 40.529 40.800 0.093 0.000 0.903 142 D HN 0.600 nan 8.370 nan 0.000 0.508 143 D N -0.374 120.104 120.400 0.129 0.000 2.309 143 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 143 D C 1.653 178.026 176.300 0.122 0.000 0.968 143 D CA 0.136 54.197 54.000 0.102 0.000 0.882 143 D CB -0.317 40.536 40.800 0.087 0.000 0.918 143 D HN 0.244 nan 8.370 nan 0.000 0.503 144 F N 2.135 122.109 119.950 0.040 0.000 2.126 144 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 144 F C 1.884 177.695 175.800 0.019 0.000 1.096 144 F CA 1.320 59.343 58.000 0.038 0.000 1.255 144 F CB -0.075 38.965 39.000 0.067 0.000 0.997 144 F HN -0.107 nan 8.300 nan 0.000 0.479 145 E N -0.241 119.940 120.200 -0.032 0.000 2.455 145 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 145 E C 0.963 177.471 176.600 -0.154 0.000 1.045 145 E CA 0.962 57.289 56.400 -0.121 0.000 0.872 145 E CB -0.248 29.460 29.700 0.013 0.000 0.792 145 E HN 0.588 nan 8.360 nan 0.000 0.542 146 D N -0.196 120.122 120.400 -0.137 0.000 2.389 146 D HA 0.076 4.716 4.640 -0.000 0.000 0.206 146 D C 0.780 176.995 176.300 -0.143 0.000 1.055 146 D CA 0.014 53.949 54.000 -0.107 0.000 0.856 146 D CB 0.579 41.349 40.800 -0.049 0.000 0.957 146 D HN 0.115 nan 8.370 nan 0.000 0.509 147 L N 0.755 121.840 121.223 -0.229 0.000 2.499 147 L HA -0.013 4.327 4.340 -0.000 0.000 0.281 147 L C 1.451 178.200 176.870 -0.203 0.000 1.234 147 L CA -0.041 54.668 54.840 -0.218 0.000 0.839 147 L CB 1.092 42.958 42.059 -0.321 0.000 1.104 147 L HN -0.183 nan 8.230 nan 0.000 0.500 148 V N -0.805 119.023 119.914 -0.143 0.000 3.305 148 V HA 0.104 4.224 4.120 -0.000 0.000 0.247 148 V C 0.333 176.364 176.094 -0.104 0.000 1.426 148 V CA 0.213 62.442 62.300 -0.119 0.000 1.162 148 V CB 0.559 32.333 31.823 -0.082 0.000 0.961 148 V HN 0.576 nan 8.190 nan 0.000 0.449 149 K N 1.032 121.379 120.400 -0.088 0.000 2.172 149 K HA 0.401 4.721 4.320 -0.000 0.000 0.276 149 K C 1.025 177.581 176.600 -0.073 0.000 1.013 149 K CA -0.066 56.181 56.287 -0.068 0.000 0.913 149 K CB 1.501 33.974 32.500 -0.046 0.000 1.055 149 K HN 0.087 nan 8.250 nan 0.000 0.461 150 T N 1.974 116.491 114.554 -0.063 0.000 2.708 150 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 150 T C 1.659 176.344 174.700 -0.025 0.000 1.037 150 T CA 1.233 63.300 62.100 -0.056 0.000 1.146 150 T CB 0.078 68.922 68.868 -0.040 0.000 0.865 150 T HN 0.447 nan 8.240 nan 0.000 0.435 151 Q N 0.933 120.722 119.800 -0.018 0.000 2.173 151 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 151 Q C 2.240 178.237 176.000 -0.005 0.000 0.989 151 Q CA 1.510 57.308 55.803 -0.009 0.000 0.872 151 Q CB -0.315 28.415 28.738 -0.014 0.000 0.909 151 Q HN 0.672 nan 8.270 nan 0.000 0.420 152 E N -0.202 119.992 120.200 -0.010 0.000 2.106 152 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 152 E C 2.084 178.708 176.600 0.041 0.000 0.984 152 E CA 0.989 57.392 56.400 0.005 0.000 0.806 152 E CB 0.139 29.834 29.700 -0.009 0.000 0.750 152 E HN 0.119 nan 8.360 nan 0.000 0.458 153 V N 0.761 120.700 119.914 0.041 0.000 2.626 153 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 153 V C 2.228 178.402 176.094 0.134 0.000 1.067 153 V CA 0.956 63.332 62.300 0.127 0.000 1.081 153 V CB -0.282 31.581 31.823 0.067 0.000 0.686 153 V HN 0.118 nan 8.190 nan 0.000 0.468 154 V N -0.055 119.908 119.914 0.082 0.000 2.237 154 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 154 V C 2.586 178.682 176.094 0.004 0.000 1.046 154 V CA 2.399 64.741 62.300 0.069 0.000 1.007 154 V CB -0.816 31.006 31.823 -0.002 0.000 0.638 154 V HN 0.555 nan 8.190 nan 0.000 0.445 155 S N 0.247 115.939 115.700 -0.013 0.000 2.369 155 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 155 S C 1.939 176.552 174.600 0.021 0.000 1.043 155 S CA 2.184 60.373 58.200 -0.017 0.000 1.074 155 S CB -0.673 62.526 63.200 -0.003 0.000 0.962 155 S HN 0.446 nan 8.310 nan 0.000 0.433 156 L N 1.777 123.037 121.223 0.063 0.000 2.051 156 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 156 L C 1.970 178.878 176.870 0.063 0.000 1.076 156 L CA 1.706 56.595 54.840 0.081 0.000 0.758 156 L CB -0.750 41.394 42.059 0.142 0.000 0.890 156 L HN 0.331 nan 8.230 nan 0.000 0.433 157 L N -0.928 120.355 121.223 0.099 0.000 2.093 157 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 157 L C 2.484 179.409 176.870 0.091 0.000 1.085 157 L CA 1.403 56.312 54.840 0.114 0.000 0.755 157 L CB -0.566 41.633 42.059 0.233 0.000 0.904 157 L HN 0.352 nan 8.230 nan 0.000 0.435 158 E N 0.174 120.403 120.200 0.048 0.000 2.204 158 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 158 E C 2.213 178.825 176.600 0.021 0.000 0.989 158 E CA 0.976 57.388 56.400 0.020 0.000 0.824 158 E CB -0.096 29.551 29.700 -0.089 0.000 0.756 158 E HN 0.492 nan 8.360 nan 0.000 0.477 159 A N 0.814 123.643 122.820 0.015 0.000 2.016 159 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 159 A C 1.948 179.528 177.584 -0.007 0.000 1.162 159 A CA 0.603 52.649 52.037 0.015 0.000 0.662 159 A CB -0.158 18.859 19.000 0.028 0.000 0.812 159 A HN 0.129 nan 8.150 nan 0.000 0.450 160 L N -0.265 120.934 121.223 -0.040 0.000 2.612 160 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 160 L C -0.331 176.497 176.870 -0.069 0.000 1.140 160 L CA 0.010 54.771 54.840 -0.133 0.000 0.896 160 L CB -0.271 41.659 42.059 -0.215 0.000 1.065 160 L HN 0.316 nan 8.230 nan 0.000 0.447 161 D N -0.533 119.870 120.400 0.005 0.000 2.772 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 161 D C 0.786 177.140 176.300 0.090 0.000 1.143 161 D CA 0.610 54.640 54.000 0.051 0.000 0.700 161 D CB -1.239 39.588 40.800 0.045 0.000 1.076 161 D HN 0.174 nan 8.370 nan 0.000 0.430 162 V N -0.862 119.101 119.914 0.082 0.000 3.502 162 V HA -0.029 4.091 4.120 -0.000 0.000 0.288 162 V C 1.764 177.926 176.094 0.113 0.000 1.461 162 V CA 0.338 62.688 62.300 0.083 0.000 1.029 162 V CB 0.409 32.210 31.823 -0.036 0.000 0.843 162 V HN 0.290 nan 8.190 nan 0.000 0.438 163 H N 2.004 121.104 119.070 0.051 0.000 2.457 163 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 163 H C 2.123 177.493 175.328 0.069 0.000 1.092 163 H CA 1.684 57.769 56.048 0.063 0.000 1.309 163 H CB 0.123 29.917 29.762 0.053 0.000 1.382 163 H HN 0.394 nan 8.280 nan 0.000 0.535 164 A N 0.046 122.911 122.820 0.075 0.000 2.032 164 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 164 A C 2.147 179.726 177.584 -0.009 0.000 1.165 164 A CA 2.004 54.060 52.037 0.031 0.000 0.645 164 A CB -0.566 18.477 19.000 0.072 0.000 0.807 164 A HN 0.605 nan 8.150 nan 0.000 0.453 165 D N -0.324 120.088 120.400 0.020 0.000 2.144 165 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 165 D C 1.692 177.978 176.300 -0.022 0.000 0.978 165 D CA 1.036 55.068 54.000 0.053 0.000 0.833 165 D CB -0.183 40.684 40.800 0.112 0.000 0.961 165 D HN 0.489 nan 8.370 nan 0.000 0.470 166 I N 0.390 120.881 120.570 -0.133 0.000 2.493 166 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 166 I C 1.494 177.506 176.117 -0.175 0.000 1.160 166 I CA 0.746 61.949 61.300 -0.162 0.000 1.445 166 I CB -0.136 37.705 38.000 -0.265 0.000 1.086 166 I HN -0.016 nan 8.210 nan 0.000 0.433 167 D N 0.601 120.869 120.400 -0.221 0.000 2.144 167 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 167 D C 2.179 178.455 176.300 -0.040 0.000 0.978 167 D CA 0.926 54.865 54.000 -0.102 0.000 0.833 167 D CB -0.165 40.604 40.800 -0.052 0.000 0.961 167 D HN 0.252 nan 8.370 nan 0.000 0.470 168 R N 0.669 121.151 120.500 -0.030 0.000 2.070 168 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 168 R C 1.868 178.163 176.300 -0.008 0.000 1.137 168 R CA 1.496 57.591 56.100 -0.009 0.000 0.945 168 R CB -0.195 30.108 30.300 0.003 0.000 0.845 168 R HN 0.053 nan 8.270 nan 0.000 0.430 169 A N 0.392 123.208 122.820 -0.007 0.000 2.239 169 A HA -0.079 4.241 4.320 -0.000 0.000 0.209 169 A C 0.738 178.320 177.584 -0.002 0.000 1.171 169 A CA 0.851 52.888 52.037 0.001 0.000 0.768 169 A CB -0.185 18.824 19.000 0.015 0.000 0.790 169 A HN 0.372 nan 8.150 nan 0.000 0.478 170 D N 0.989 121.384 120.400 -0.009 0.000 3.038 170 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 170 D C -0.522 175.778 176.300 0.001 0.000 1.245 170 D CA 0.207 54.204 54.000 -0.005 0.000 0.871 170 D CB -0.477 40.321 40.800 -0.004 0.000 1.089 170 D HN 0.520 nan 8.370 nan 0.000 0.464 171 E N -0.125 120.077 120.200 0.005 0.000 2.334 171 E HA 0.156 4.506 4.350 -0.000 0.000 0.280 171 E C -0.608 176.008 176.600 0.027 0.000 0.899 171 E CA -0.619 55.789 56.400 0.015 0.000 0.813 171 E CB 1.305 31.014 29.700 0.015 0.000 1.318 171 E HN 0.159 nan 8.360 nan 0.000 0.399 172 T N 0.175 114.752 114.554 0.039 0.000 2.913 172 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 172 T C -0.030 174.747 174.700 0.128 0.000 1.008 172 T CA -0.813 61.338 62.100 0.085 0.000 1.067 172 T CB 1.726 70.643 68.868 0.083 0.000 0.996 172 T HN 0.283 nan 8.240 nan 0.000 0.513 173 K N 2.513 122.997 120.400 0.139 0.000 2.274 173 K HA 0.448 4.768 4.320 -0.000 0.000 0.262 173 K C -0.891 175.760 176.600 0.086 0.000 0.961 173 K CA -0.877 55.465 56.287 0.091 0.000 0.833 173 K CB 1.025 33.554 32.500 0.047 0.000 1.102 173 K HN 0.701 nan 8.250 nan 0.000 0.436 174 I N 5.483 126.061 120.570 0.013 0.000 2.281 174 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 174 I C 0.145 176.200 176.117 -0.104 0.000 1.085 174 I CA -0.491 60.725 61.300 -0.141 0.000 1.257 174 I CB 0.778 38.678 38.000 -0.167 0.000 1.430 174 I HN 0.526 nan 8.210 nan 0.000 0.489 175 K N 4.355 124.692 120.400 -0.105 0.000 2.494 175 K HA 0.219 4.539 4.320 -0.000 0.000 0.273 175 K C 0.279 176.839 176.600 -0.068 0.000 0.970 175 K CA -0.205 56.042 56.287 -0.068 0.000 0.963 175 K CB 0.482 32.947 32.500 -0.059 0.000 0.913 175 K HN 0.667 nan 8.250 nan 0.000 0.502 176 A N 1.620 124.413 122.820 -0.045 0.000 2.327 176 A HA 0.652 4.972 4.320 -0.000 0.000 0.283 176 A C 0.400 177.961 177.584 -0.038 0.000 1.127 176 A CA 0.382 52.396 52.037 -0.039 0.000 0.810 176 A CB 0.378 19.362 19.000 -0.027 0.000 1.066 176 A HN 0.812 nan 8.150 nan 0.000 0.492 177 G N 0.641 109.419 108.800 -0.038 0.000 2.555 177 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 177 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 177 G C 0.029 174.904 174.900 -0.041 0.000 1.275 177 G CA -0.076 45.003 45.100 -0.035 0.000 0.871 177 G HN 0.765 nan 8.290 nan 0.000 0.603 178 Q N -0.006 119.773 119.800 -0.035 0.000 2.515 178 Q HA 0.080 4.420 4.340 -0.000 0.000 0.212 178 Q C 2.531 178.507 176.000 -0.040 0.000 0.970 178 Q CA 0.913 56.694 55.803 -0.036 0.000 0.941 178 Q CB -0.078 28.642 28.738 -0.029 0.000 0.998 178 Q HN 0.966 nan 8.270 nan 0.000 0.518 179 G N 0.702 109.477 108.800 -0.043 0.000 2.475 179 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 179 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 179 G C 1.382 176.255 174.900 -0.045 0.000 1.125 179 G CA 1.089 46.163 45.100 -0.042 0.000 0.755 179 G HN 0.405 nan 8.290 nan 0.000 0.565 180 S N 1.042 116.706 115.700 -0.059 0.000 2.380 180 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 180 S C 2.585 177.156 174.600 -0.049 0.000 1.043 180 S CA 1.917 60.074 58.200 -0.073 0.000 1.038 180 S CB -0.474 62.672 63.200 -0.090 0.000 0.872 180 S HN 0.663 nan 8.310 nan 0.000 0.456 181 A N 0.617 123.414 122.820 -0.039 0.000 2.168 181 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 181 A C 1.982 179.553 177.584 -0.022 0.000 1.152 181 A CA 0.601 52.621 52.037 -0.028 0.000 0.716 181 A CB -0.260 18.725 19.000 -0.025 0.000 0.794 181 A HN 0.645 nan 8.150 nan 0.000 0.465 182 R N -1.461 119.024 120.500 -0.026 0.000 2.546 182 R HA 0.298 4.638 4.340 -0.000 0.000 0.320 182 R C 0.940 177.232 176.300 -0.013 0.000 1.021 182 R CA 0.435 56.522 56.100 -0.022 0.000 1.088 182 R CB 0.252 30.532 30.300 -0.033 0.000 1.278 182 R HN 0.553 nan 8.270 nan 0.000 0.557 183 G N 1.937 110.732 108.800 -0.008 0.000 2.141 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G C 0.318 175.229 174.900 0.018 0.000 0.982 183 G CA -0.300 44.806 45.100 0.010 0.000 0.662 183 G HN 0.331 nan 8.290 nan 0.000 0.527 184 R N 0.046 120.544 120.500 -0.003 0.000 3.130 184 R HA 0.336 4.676 4.340 -0.000 0.000 0.348 184 R C 1.606 177.886 176.300 -0.032 0.000 1.241 184 R CA 0.021 56.122 56.100 0.002 0.000 1.141 184 R CB 0.410 30.704 30.300 -0.010 0.000 1.453 184 R HN 0.321 nan 8.270 nan 0.000 0.590 185 K N 0.352 120.715 120.400 -0.062 0.000 2.097 185 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 185 K C -0.233 176.155 176.600 -0.354 0.000 1.050 185 K CA 1.296 57.431 56.287 -0.254 0.000 0.938 185 K CB 0.250 32.511 32.500 -0.397 0.000 0.718 185 K HN 0.131 nan 8.250 nan 0.000 0.442 186 Y N -0.246 120.051 120.300 -0.005 0.000 2.567 186 Y HA 0.380 4.930 4.550 -0.000 0.000 0.333 186 Y C -0.244 175.653 175.900 -0.004 0.000 1.106 186 Y CA -1.082 57.015 58.100 -0.004 0.000 1.157 186 Y CB 1.572 40.031 38.460 -0.002 0.000 1.277 186 Y HN -0.013 nan 8.280 nan 0.000 0.490 187 R N 0.842 121.455 120.500 0.189 0.000 2.634 187 R HA 0.679 5.019 4.340 -0.000 0.000 0.263 187 R C -1.984 174.364 176.300 0.081 0.000 1.060 187 R CA -1.002 55.156 56.100 0.097 0.000 0.898 187 R CB 1.612 31.944 30.300 0.053 0.000 1.253 187 R HN 0.833 nan 8.270 nan 0.000 0.461 188 R N 1.515 122.046 120.500 0.050 0.000 2.739 188 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 188 R C -2.677 173.634 176.300 0.018 0.000 1.010 188 R CA -2.069 54.051 56.100 0.034 0.000 0.897 188 R CB 1.473 31.789 30.300 0.027 0.000 1.236 188 R HN 0.498 nan 8.270 nan 0.000 0.466 189 P HA 0.045 nan 4.420 nan 0.000 0.267 189 P C -0.976 176.326 177.300 0.003 0.000 1.201 189 P CA -0.040 63.054 63.100 -0.009 0.000 0.775 189 P CB 0.562 32.251 31.700 -0.019 0.000 0.854 190 A N 1.603 124.421 122.820 -0.003 0.000 2.290 190 A HA 0.525 4.845 4.320 -0.000 0.000 0.310 190 A C 0.869 178.500 177.584 0.079 0.000 1.202 190 A CA 0.050 52.108 52.037 0.036 0.000 0.837 190 A CB 0.196 19.219 19.000 0.039 0.000 1.139 190 A HN 0.579 nan 8.150 nan 0.000 0.509 191 S N 3.148 118.915 115.700 0.110 0.000 4.213 191 S HA 0.555 5.025 4.470 -0.000 0.000 0.198 191 S C 0.368 175.028 174.600 0.100 0.000 0.970 191 S CA -0.341 57.954 58.200 0.159 0.000 1.707 191 S CB -0.634 62.621 63.200 0.091 0.000 0.685 191 S HN 0.565 nan 8.310 nan 0.000 0.736 192 I N 2.214 122.768 120.570 -0.026 0.000 2.519 192 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 192 I C -0.649 175.306 176.117 -0.271 0.000 1.047 192 I CA -0.582 60.552 61.300 -0.277 0.000 1.381 192 I CB 1.078 38.782 38.000 -0.494 0.000 1.417 192 I HN 0.389 nan 8.210 nan 0.000 0.540 193 L N 7.103 128.089 121.223 -0.394 0.000 2.282 193 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 193 L C -1.285 175.306 176.870 -0.466 0.000 1.033 193 L CA 0.225 54.907 54.840 -0.262 0.000 0.807 193 L CB 0.640 42.564 42.059 -0.225 0.000 1.209 193 L HN 0.236 nan 8.230 nan 0.000 0.423 194 F N 5.202 125.082 119.950 -0.117 0.000 2.361 194 F HA 0.479 5.006 4.527 -0.000 0.000 0.364 194 F C -0.079 175.647 175.800 -0.123 0.000 1.117 194 F CA -0.674 57.260 58.000 -0.109 0.000 1.071 194 F CB 1.528 40.559 39.000 0.051 0.000 1.188 194 F HN 0.122 nan 8.300 nan 0.000 0.464 195 V N 3.468 123.296 119.914 -0.144 0.000 2.333 195 V HA 0.406 4.526 4.120 -0.000 0.000 0.274 195 V C 0.295 176.400 176.094 0.019 0.000 1.028 195 V CA -0.587 61.621 62.300 -0.153 0.000 0.851 195 V CB 0.840 32.370 31.823 -0.489 0.000 1.000 195 V HN 0.896 nan 8.190 nan 0.000 0.456 196 T N 1.184 115.802 114.554 0.107 0.000 2.855 196 T HA 0.449 4.799 4.350 -0.000 0.000 0.275 196 T C 0.915 175.686 174.700 0.118 0.000 1.022 196 T CA 0.221 62.417 62.100 0.159 0.000 0.977 196 T CB 1.800 70.777 68.868 0.182 0.000 1.559 196 T HN 0.425 nan 8.240 nan 0.000 0.600 197 S N -1.415 114.351 115.700 0.109 0.000 2.830 197 S HA 0.141 4.611 4.470 -0.000 0.000 0.249 197 S C 1.073 175.711 174.600 0.062 0.000 1.084 197 S CA 0.118 58.370 58.200 0.087 0.000 0.852 197 S CB -0.224 63.031 63.200 0.092 0.000 0.802 197 S HN 0.647 nan 8.310 nan 0.000 0.481 198 D N 1.250 121.682 120.400 0.054 0.000 2.201 198 D HA 0.235 4.875 4.640 -0.000 0.000 0.209 198 D C 0.109 176.424 176.300 0.025 0.000 0.961 198 D CA 0.863 54.883 54.000 0.035 0.000 0.861 198 D CB 0.339 41.154 40.800 0.026 0.000 0.997 198 D HN 0.566 nan 8.370 nan 0.000 0.486 199 E N -0.281 119.933 120.200 0.024 0.000 2.390 199 E HA 0.337 4.687 4.350 -0.000 0.000 0.280 199 E C -2.777 173.833 176.600 0.017 0.000 0.992 199 E CA -1.803 54.605 56.400 0.013 0.000 0.790 199 E CB 2.464 32.162 29.700 -0.004 0.000 1.248 199 E HN -0.208 nan 8.360 nan 0.000 0.447 200 P HA -0.075 nan 4.420 nan 0.000 0.267 200 P C -0.380 176.916 177.300 -0.007 0.000 1.201 200 P CA -0.053 63.062 63.100 0.024 0.000 0.775 200 P CB 0.482 32.192 31.700 0.015 0.000 0.854 201 S N 1.358 117.058 115.700 -0.000 0.000 2.503 201 S HA 0.038 4.508 4.470 -0.000 0.000 0.317 201 S C 1.137 175.653 174.600 -0.140 0.000 1.162 201 S CA -0.122 58.013 58.200 -0.108 0.000 1.124 201 S CB -1.042 62.077 63.200 -0.134 0.000 1.207 201 S HN 0.364 nan 8.310 nan 0.000 0.538 202 T N 4.864 119.340 114.554 -0.130 0.000 2.759 202 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 202 T C 2.098 176.711 174.700 -0.145 0.000 1.042 202 T CA 1.582 63.615 62.100 -0.112 0.000 1.140 202 T CB -0.425 68.386 68.868 -0.096 0.000 0.864 202 T HN 0.786 nan 8.240 nan 0.000 0.455 203 A N 0.896 123.592 122.820 -0.207 0.000 2.015 203 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 203 A C 2.443 179.888 177.584 -0.231 0.000 1.163 203 A CA 1.558 53.465 52.037 -0.217 0.000 0.646 203 A CB -0.614 18.216 19.000 -0.282 0.000 0.806 203 A HN 0.528 nan 8.150 nan 0.000 0.448 204 A N 0.141 122.773 122.820 -0.313 0.000 2.140 204 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 204 A C 2.056 179.471 177.584 -0.282 0.000 1.181 204 A CA 0.741 52.509 52.037 -0.449 0.000 0.824 204 A CB -0.330 18.038 19.000 -1.054 0.000 0.879 204 A HN 0.635 nan 8.150 nan 0.000 0.480 205 R N 0.456 120.857 120.500 -0.165 0.000 2.113 205 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 205 R C 1.464 177.743 176.300 -0.035 0.000 1.142 205 R CA 2.193 58.255 56.100 -0.064 0.000 0.953 205 R CB -0.840 29.433 30.300 -0.045 0.000 0.860 205 R HN 0.362 nan 8.270 nan 0.000 0.438 206 N N 0.306 118.979 118.700 -0.046 0.000 2.609 206 N HA 0.042 4.782 4.740 -0.000 0.000 0.190 206 N C -0.167 175.338 175.510 -0.008 0.000 1.157 206 N CA 0.142 53.177 53.050 -0.025 0.000 0.918 206 N CB -0.018 38.450 38.487 -0.031 0.000 0.978 206 N HN 0.205 nan 8.380 nan 0.000 0.448 207 L N 0.921 122.143 121.223 -0.003 0.000 2.456 207 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 207 L C 0.602 177.501 176.870 0.049 0.000 1.189 207 L CA -0.775 54.088 54.840 0.037 0.000 0.846 207 L CB 0.357 42.461 42.059 0.074 0.000 1.111 207 L HN 0.097 nan 8.230 nan 0.000 0.475 208 A N 3.066 125.908 122.820 0.037 0.000 2.563 208 A HA 0.320 4.640 4.320 -0.000 0.000 0.256 208 A C 1.346 178.954 177.584 0.040 0.000 1.056 208 A CA 0.653 52.705 52.037 0.024 0.000 0.775 208 A CB -0.647 18.358 19.000 0.007 0.000 0.973 208 A HN 1.176 nan 8.150 nan 0.000 0.516 209 G N 1.209 110.033 108.800 0.040 0.000 2.184 209 G HA2 0.081 4.041 3.960 -0.000 0.000 0.264 209 G HA3 0.081 4.041 3.960 -0.000 0.000 0.264 209 G C 0.643 175.592 174.900 0.081 0.000 0.975 209 G CA 0.691 45.822 45.100 0.051 0.000 0.642 209 G HN 2.230 nan 8.290 nan 0.000 0.536 210 A N -0.281 122.606 122.820 0.112 0.000 2.351 210 A HA 0.604 4.924 4.320 -0.000 0.000 0.257 210 A C -0.012 177.660 177.584 0.146 0.000 1.087 210 A CA 0.242 52.391 52.037 0.187 0.000 0.798 210 A CB 0.550 19.733 19.000 0.305 0.000 1.033 210 A HN 0.256 nan 8.150 nan 0.000 0.488 211 D N 0.055 120.559 120.400 0.173 0.000 2.819 211 D HA 0.469 5.109 4.640 -0.000 0.000 0.232 211 D C -0.909 175.492 176.300 0.169 0.000 1.160 211 D CA -0.031 54.039 54.000 0.117 0.000 0.858 211 D CB 2.128 42.965 40.800 0.060 0.000 1.610 211 D HN 0.519 nan 8.370 nan 0.000 0.481 212 V N -1.096 118.890 119.914 0.120 0.000 2.581 212 V HA 1.010 5.130 4.120 -0.000 0.000 0.303 212 V C -0.461 175.673 176.094 0.067 0.000 1.041 212 V CA -0.485 61.894 62.300 0.131 0.000 0.907 212 V CB 1.299 33.175 31.823 0.088 0.000 0.994 212 V HN 0.701 nan 8.190 nan 0.000 0.442 213 A N 2.740 125.593 122.820 0.055 0.000 2.564 213 A HA 0.922 5.242 4.320 -0.000 0.000 0.288 213 A C -0.344 177.255 177.584 0.025 0.000 1.164 213 A CA -0.647 51.401 52.037 0.019 0.000 0.712 213 A CB 1.893 20.883 19.000 -0.017 0.000 1.303 213 A HN 0.947 nan 8.150 nan 0.000 0.418 214 T N 0.189 114.756 114.554 0.021 0.000 2.863 214 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 214 T C 1.310 176.033 174.700 0.038 0.000 1.009 214 T CA 0.361 62.483 62.100 0.036 0.000 0.989 214 T CB 1.559 70.449 68.868 0.036 0.000 1.004 214 T HN 1.354 nan 8.240 nan 0.000 0.455 215 A N 2.211 125.070 122.820 0.065 0.000 1.948 215 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 215 A C 2.378 180.005 177.584 0.072 0.000 1.177 215 A CA 2.504 54.598 52.037 0.094 0.000 0.636 215 A CB -0.929 18.153 19.000 0.137 0.000 0.815 215 A HN 0.895 nan 8.150 nan 0.000 0.449 216 S N 0.225 115.958 115.700 0.055 0.000 2.423 216 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 216 S C 1.283 175.901 174.600 0.031 0.000 1.014 216 S CA 1.230 59.455 58.200 0.041 0.000 0.965 216 S CB -0.299 62.922 63.200 0.035 0.000 0.785 216 S HN 0.859 nan 8.310 nan 0.000 0.495 217 E N 0.402 120.618 120.200 0.027 0.000 2.714 217 E HA 0.380 4.730 4.350 -0.000 0.000 0.219 217 E C -0.018 176.590 176.600 0.014 0.000 0.979 217 E CA -0.448 55.963 56.400 0.018 0.000 1.092 217 E CB 0.351 30.061 29.700 0.016 0.000 1.049 217 E HN 0.247 nan 8.360 nan 0.000 0.487 218 V N 2.783 122.705 119.914 0.014 0.000 2.673 218 V HA 0.070 4.190 4.120 -0.000 0.000 0.303 218 V C -0.453 175.641 176.094 0.001 0.000 1.046 218 V CA 0.156 62.456 62.300 0.001 0.000 1.126 218 V CB 0.106 31.922 31.823 -0.012 0.000 0.934 218 V HN 0.561 nan 8.190 nan 0.000 0.487 219 N N 3.502 122.199 118.700 -0.004 0.000 2.813 219 N HA 0.434 5.174 4.740 -0.000 0.000 0.320 219 N C 0.600 176.105 175.510 -0.008 0.000 1.315 219 N CA -0.069 52.978 53.050 -0.004 0.000 0.871 219 N CB 0.630 39.117 38.487 -0.001 0.000 1.241 219 N HN 0.404 nan 8.380 nan 0.000 0.602 220 T N -0.580 113.970 114.554 -0.006 0.000 2.821 220 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 220 T C 1.151 175.850 174.700 -0.002 0.000 1.046 220 T CA 1.211 63.307 62.100 -0.006 0.000 1.139 220 T CB -0.306 68.559 68.868 -0.005 0.000 0.871 220 T HN 0.467 nan 8.240 nan 0.000 0.454 221 E N 1.284 121.484 120.200 -0.000 0.000 2.031 221 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 221 E C 2.095 178.697 176.600 0.003 0.000 0.994 221 E CA 1.589 57.991 56.400 0.003 0.000 0.800 221 E CB -0.171 29.532 29.700 0.005 0.000 0.752 221 E HN 0.687 nan 8.360 nan 0.000 0.447 222 D N 0.532 120.930 120.400 -0.003 0.000 2.178 222 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 222 D C 1.771 178.059 176.300 -0.020 0.000 0.974 222 D CA 0.551 54.545 54.000 -0.010 0.000 0.841 222 D CB -0.265 40.524 40.800 -0.017 0.000 0.953 222 D HN 0.069 nan 8.370 nan 0.000 0.478 223 L N 0.001 121.213 121.223 -0.019 0.000 2.156 223 L HA 0.269 4.609 4.340 -0.000 0.000 0.208 223 L C 1.065 177.937 176.870 0.003 0.000 1.095 223 L CA 0.810 55.640 54.840 -0.017 0.000 0.770 223 L CB -0.587 41.465 42.059 -0.012 0.000 0.914 223 L HN 0.192 nan 8.230 nan 0.000 0.439 224 A N 0.064 122.889 122.820 0.009 0.000 3.266 224 A HA 0.494 4.814 4.320 -0.000 0.000 0.310 224 A C -2.493 175.103 177.584 0.020 0.000 1.066 224 A CA -1.016 51.034 52.037 0.021 0.000 0.839 224 A CB -0.230 18.779 19.000 0.015 0.000 1.192 224 A HN -0.048 nan 8.150 nan 0.000 0.496 225 P HA 0.108 nan 4.420 nan 0.000 0.262 225 P C 1.065 178.373 177.300 0.014 0.000 1.182 225 P CA 2.090 65.202 63.100 0.020 0.000 0.761 225 P CB 0.636 32.352 31.700 0.027 0.000 0.795 226 G N 2.926 111.732 108.800 0.009 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 0.898 175.802 174.900 0.006 0.000 0.997 226 G CA 0.496 45.599 45.100 0.006 0.000 0.708 226 G HN 1.035 nan 8.290 nan 0.000 0.520 227 G N -1.684 107.121 108.800 0.008 0.000 2.184 227 G HA2 0.142 4.102 3.960 -0.000 0.000 0.264 227 G HA3 0.142 4.102 3.960 -0.000 0.000 0.264 227 G C 0.722 175.628 174.900 0.010 0.000 0.975 227 G CA 1.309 46.414 45.100 0.008 0.000 0.642 227 G HN 2.345 nan 8.290 nan 0.000 0.536 228 A N 1.002 123.830 122.820 0.014 0.000 2.302 228 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 228 A C -1.727 175.875 177.584 0.031 0.000 1.235 228 A CA -1.165 50.883 52.037 0.018 0.000 0.876 228 A CB 0.768 19.776 19.000 0.013 0.000 1.133 228 A HN 0.176 nan 8.150 nan 0.000 0.533 229 P HA 0.405 nan 4.420 nan 0.000 0.274 229 P C 0.636 177.971 177.300 0.059 0.000 1.231 229 P CA 1.061 64.183 63.100 0.037 0.000 0.790 229 P CB 0.823 32.539 31.700 0.027 0.000 0.951 230 G N 0.661 109.498 108.800 0.061 0.000 2.467 230 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 230 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 230 G C -0.202 174.760 174.900 0.104 0.000 1.127 230 G CA -0.671 44.475 45.100 0.078 0.000 0.924 230 G HN 0.679 nan 8.290 nan 0.000 0.499 231 R N 0.108 120.638 120.500 0.050 0.000 2.357 231 R HA 0.531 4.871 4.340 -0.000 0.000 0.296 231 R C 0.597 176.676 176.300 -0.369 0.000 1.052 231 R CA -1.016 55.073 56.100 -0.018 0.000 0.988 231 R CB 0.442 30.749 30.300 0.012 0.000 1.025 231 R HN 0.395 nan 8.270 nan 0.000 0.469 232 L N 4.781 125.417 121.223 -0.979 0.000 2.678 232 L HA 0.094 4.434 4.340 -0.000 0.000 0.276 232 L C -0.867 175.663 176.870 -0.567 0.000 1.142 232 L CA 1.200 55.549 54.840 -0.819 0.000 0.961 232 L CB 0.183 41.631 42.059 -1.018 0.000 1.291 232 L HN 0.647 nan 8.230 nan 0.000 0.476 233 T N 3.682 118.002 114.554 -0.389 0.000 2.952 233 T HA 0.639 4.989 4.350 -0.000 0.000 0.286 233 T C -0.750 173.738 174.700 -0.353 0.000 1.024 233 T CA -0.427 61.448 62.100 -0.374 0.000 1.029 233 T CB 2.057 70.780 68.868 -0.242 0.000 1.094 233 T HN 0.456 nan 8.240 nan 0.000 0.515 234 V N 2.238 121.877 119.914 -0.459 0.000 2.488 234 V HA 0.647 4.767 4.120 -0.000 0.000 0.293 234 V C -1.586 174.357 176.094 -0.251 0.000 1.027 234 V CA -0.774 61.332 62.300 -0.323 0.000 0.862 234 V CB 0.019 31.547 31.823 -0.492 0.000 1.008 234 V HN 0.707 nan 8.190 nan 0.000 0.428 235 F N 3.079 122.945 119.950 -0.140 0.000 2.348 235 F HA 0.706 5.233 4.527 0.000 0.000 0.308 235 F C 1.091 176.863 175.800 -0.046 0.000 1.175 235 F CA -0.274 57.695 58.000 -0.052 0.000 1.080 235 F CB 1.434 40.427 39.000 -0.012 0.000 1.341 235 F HN 0.462 nan 8.300 nan 0.000 0.518 236 T N -0.009 114.692 114.554 0.244 0.000 2.855 236 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 236 T C 0.778 175.573 174.700 0.157 0.000 1.007 236 T CA -0.431 61.772 62.100 0.172 0.000 1.009 236 T CB 1.424 70.408 68.868 0.194 0.000 0.983 236 T HN 0.655 nan 8.240 nan 0.000 0.455 237 E N 2.859 123.125 120.200 0.109 0.000 2.119 237 E HA -0.211 4.139 4.350 -0.000 0.000 0.221 237 E C 1.941 178.587 176.600 0.076 0.000 1.062 237 E CA 2.766 59.208 56.400 0.070 0.000 0.894 237 E CB -0.596 29.139 29.700 0.059 0.000 0.785 237 E HN 0.530 nan 8.360 nan 0.000 0.472 238 S N -0.193 115.561 115.700 0.090 0.000 2.368 238 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 238 S C 1.948 176.617 174.600 0.115 0.000 1.030 238 S CA 1.017 59.269 58.200 0.086 0.000 0.999 238 S CB -0.625 62.623 63.200 0.080 0.000 0.844 238 S HN 0.574 nan 8.310 nan 0.000 0.459 239 A N 1.812 124.727 122.820 0.159 0.000 1.865 239 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 239 A C 2.094 179.844 177.584 0.277 0.000 1.191 239 A CA 1.420 53.590 52.037 0.222 0.000 0.623 239 A CB -1.027 18.130 19.000 0.262 0.000 0.826 239 A HN 0.461 nan 8.150 nan 0.000 0.444 240 L N -0.926 120.449 121.223 0.254 0.000 2.089 240 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 240 L C 2.873 179.781 176.870 0.064 0.000 1.079 240 L CA 1.665 56.548 54.840 0.072 0.000 0.758 240 L CB -0.406 41.595 42.059 -0.096 0.000 0.891 240 L HN 0.486 nan 8.230 nan 0.000 0.433 241 A N -0.986 121.875 122.820 0.069 0.000 1.929 241 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 241 A C 2.071 179.700 177.584 0.073 0.000 1.176 241 A CA 1.348 53.418 52.037 0.054 0.000 0.628 241 A CB -0.347 18.678 19.000 0.042 0.000 0.816 241 A HN 0.497 nan 8.150 nan 0.000 0.444 242 E N -0.407 119.850 120.200 0.096 0.000 2.047 242 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 242 E C 1.977 178.636 176.600 0.098 0.000 0.987 242 E CA 1.129 57.582 56.400 0.089 0.000 0.799 242 E CB -0.254 29.503 29.700 0.096 0.000 0.752 242 E HN 0.304 nan 8.360 nan 0.000 0.449 243 V N 1.605 121.608 119.914 0.148 0.000 2.370 243 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 243 V C 2.346 178.490 176.094 0.084 0.000 1.068 243 V CA 1.960 64.351 62.300 0.151 0.000 1.061 243 V CB -0.757 31.240 31.823 0.291 0.000 0.656 243 V HN 0.366 nan 8.190 nan 0.000 0.455 244 A N -0.527 122.351 122.820 0.096 0.000 1.997 244 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 244 A C 1.986 179.590 177.584 0.034 0.000 1.172 244 A CA 2.201 54.280 52.037 0.069 0.000 0.645 244 A CB -0.429 18.612 19.000 0.068 0.000 0.813 244 A HN 0.730 nan 8.150 nan 0.000 0.454 245 E N -0.861 119.359 120.200 0.033 0.000 2.479 245 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 245 E C 0.516 177.124 176.600 0.013 0.000 1.049 245 E CA -0.438 55.974 56.400 0.021 0.000 0.870 245 E CB 0.260 29.974 29.700 0.023 0.000 0.944 245 E HN 0.383 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.507 120.500 0.011 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.102 56.100 0.003 0.000 0.921 246 R CB 0.000 30.304 30.300 0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535