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 1yi2_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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 Q N 0.996 120.754 119.800 -0.070 0.000 2.342 2 Q HA 0.861 5.201 4.340 -0.000 0.000 0.267 2 Q C -1.224 174.720 176.000 -0.094 0.000 1.038 2 Q CA -0.714 55.042 55.803 -0.079 0.000 0.832 2 Q CB 1.933 30.637 28.738 -0.058 0.000 1.323 2 Q HN 0.662 nan 8.270 nan 0.000 0.448 3 A N 1.419 124.173 122.820 -0.111 0.000 2.318 3 A HA 0.650 4.970 4.320 -0.000 0.000 0.317 3 A C -0.593 176.950 177.584 -0.069 0.000 1.159 3 A CA -0.799 51.174 52.037 -0.107 0.000 0.799 3 A CB 0.944 19.834 19.000 -0.184 0.000 1.194 3 A HN 0.668 nan 8.150 nan 0.000 0.479 4 T N 3.927 118.465 114.554 -0.026 0.000 2.738 4 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 4 T C 0.425 175.079 174.700 -0.077 0.000 0.913 4 T CA 0.501 62.551 62.100 -0.083 0.000 1.103 4 T CB -0.557 68.257 68.868 -0.091 0.000 0.880 4 T HN 0.429 nan 8.240 nan 0.000 0.526 5 I N 3.532 124.018 120.570 -0.141 0.000 2.575 5 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 5 I C -0.424 175.572 176.117 -0.202 0.000 1.085 5 I CA -0.463 60.804 61.300 -0.055 0.000 1.403 5 I CB 0.503 38.477 38.000 -0.043 0.000 1.409 5 I HN 0.532 nan 8.210 nan 0.000 0.557 6 Y N 3.299 123.597 120.300 -0.003 0.000 2.446 6 Y HA 0.249 4.799 4.550 -0.000 0.000 0.345 6 Y C 0.176 176.092 175.900 0.025 0.000 0.984 6 Y CA -1.186 56.919 58.100 0.009 0.000 1.058 6 Y CB 1.234 39.698 38.460 0.007 0.000 1.220 6 Y HN 0.544 nan 8.280 nan 0.000 0.455 7 D N 1.828 122.322 120.400 0.156 0.000 2.387 7 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 7 D C 0.529 176.917 176.300 0.147 0.000 1.141 7 D CA -0.452 53.620 54.000 0.120 0.000 0.987 7 D CB 1.275 42.117 40.800 0.071 0.000 1.116 7 D HN 0.636 nan 8.370 nan 0.000 0.491 8 L N 0.042 121.343 121.223 0.129 0.000 2.834 8 L HA -0.074 4.266 4.340 -0.000 0.000 0.252 8 L C 0.669 177.604 176.870 0.107 0.000 1.152 8 L CA 0.643 55.563 54.840 0.134 0.000 0.898 8 L CB -0.548 41.583 42.059 0.119 0.000 1.078 8 L HN 0.318 nan 8.230 nan 0.000 0.439 9 D N -0.472 119.991 120.400 0.105 0.000 2.479 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 9 D C 1.526 177.887 176.300 0.103 0.000 1.104 9 D CA 1.006 55.057 54.000 0.086 0.000 0.849 9 D CB 1.315 42.156 40.800 0.068 0.000 1.072 9 D HN 0.293 nan 8.370 nan 0.000 0.502 10 G N 1.534 110.427 108.800 0.154 0.000 2.148 10 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 10 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 10 G C -0.019 175.063 174.900 0.303 0.000 0.993 10 G CA -0.470 44.749 45.100 0.199 0.000 0.661 10 G HN 0.132 nan 8.290 nan 0.000 0.518 11 N N 1.362 120.194 118.700 0.219 0.000 2.405 11 N HA 0.538 5.278 4.740 -0.000 0.000 0.299 11 N C 0.661 176.150 175.510 -0.036 0.000 1.075 11 N CA 0.324 53.441 53.050 0.113 0.000 0.884 11 N CB 1.380 39.898 38.487 0.051 0.000 1.194 11 N HN 0.468 nan 8.380 nan 0.000 0.491 12 T N -1.754 112.675 114.554 -0.209 0.000 2.906 12 T HA 0.007 4.357 4.350 -0.000 0.000 0.320 12 T C 0.165 174.724 174.700 -0.234 0.000 1.088 12 T CA -0.072 61.763 62.100 -0.441 0.000 1.120 12 T CB 0.753 69.423 68.868 -0.331 0.000 1.000 12 T HN 0.499 nan 8.240 nan 0.000 0.550 13 D N 0.607 120.866 120.400 -0.235 0.000 3.453 13 D HA 0.344 4.984 4.640 -0.000 0.000 0.312 13 D C 0.610 176.846 176.300 -0.106 0.000 1.349 13 D CA 0.574 54.502 54.000 -0.119 0.000 0.739 13 D CB -0.059 40.700 40.800 -0.068 0.000 1.312 13 D HN 1.232 nan 8.370 nan 0.000 0.628 14 G N 1.520 110.249 108.800 -0.117 0.000 2.512 14 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.210 14 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.210 14 G C -0.970 173.865 174.900 -0.109 0.000 1.295 14 G CA -0.015 45.031 45.100 -0.090 0.000 0.934 14 G HN 0.563 nan 8.290 nan 0.000 0.554 15 E N -2.572 117.580 120.200 -0.081 0.000 2.584 15 E HA 0.512 4.862 4.350 -0.000 0.000 0.295 15 E C -1.155 175.405 176.600 -0.065 0.000 1.109 15 E CA -1.001 55.350 56.400 -0.081 0.000 0.900 15 E CB 1.005 30.654 29.700 -0.085 0.000 1.195 15 E HN 1.153 nan 8.360 nan 0.000 0.433 16 V N 0.703 120.574 119.914 -0.072 0.000 3.166 16 V HA 0.405 4.525 4.120 -0.000 0.000 0.317 16 V C -0.460 175.582 176.094 -0.088 0.000 1.136 16 V CA -0.981 61.277 62.300 -0.070 0.000 1.035 16 V CB 1.799 33.583 31.823 -0.066 0.000 1.110 16 V HN 0.727 nan 8.190 nan 0.000 0.450 17 D N 1.726 122.079 120.400 -0.079 0.000 2.351 17 D HA 0.281 4.921 4.640 -0.000 0.000 0.251 17 D C -0.290 175.930 176.300 -0.133 0.000 1.137 17 D CA -0.215 53.733 54.000 -0.086 0.000 0.879 17 D CB 1.665 42.431 40.800 -0.056 0.000 1.181 17 D HN 0.295 nan 8.370 nan 0.000 0.448 18 L N 5.428 126.546 121.223 -0.175 0.000 2.456 18 L HA 0.187 4.527 4.340 -0.000 0.000 0.277 18 L C -2.037 174.733 176.870 -0.167 0.000 1.124 18 L CA -1.143 53.514 54.840 -0.306 0.000 0.880 18 L CB 0.090 41.946 42.059 -0.339 0.000 1.192 18 L HN 0.159 nan 8.230 nan 0.000 0.463 19 P HA -0.033 nan 4.420 nan 0.000 0.269 19 P C -0.089 177.302 177.300 0.152 0.000 1.211 19 P CA -0.075 63.059 63.100 0.057 0.000 0.781 19 P CB 0.671 32.445 31.700 0.123 0.000 0.877 20 D N 0.691 121.149 120.400 0.097 0.000 2.158 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 20 D C 1.818 178.175 176.300 0.095 0.000 0.995 20 D CA 1.621 55.669 54.000 0.081 0.000 0.846 20 D CB -0.808 40.017 40.800 0.042 0.000 0.941 20 D HN 0.288 nan 8.370 nan 0.000 0.456 21 V N -0.998 118.967 119.914 0.085 0.000 2.453 21 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 21 V C 1.983 178.024 176.094 -0.089 0.000 1.068 21 V CA 1.418 63.697 62.300 -0.035 0.000 1.070 21 V CB -1.365 30.374 31.823 -0.140 0.000 0.664 21 V HN -0.011 nan 8.190 nan 0.000 0.461 22 F N 1.129 121.046 119.950 -0.056 0.000 2.722 22 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 22 F C 2.142 177.918 175.800 -0.039 0.000 1.175 22 F CA 1.079 59.042 58.000 -0.060 0.000 1.462 22 F CB -0.628 38.312 39.000 -0.101 0.000 1.111 22 F HN 0.296 nan 8.300 nan 0.000 0.592 23 E N -1.101 119.160 120.200 0.103 0.000 2.501 23 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 23 E C 0.268 176.880 176.600 0.021 0.000 1.016 23 E CA -0.049 56.386 56.400 0.058 0.000 0.920 23 E CB 0.336 30.066 29.700 0.050 0.000 1.023 23 E HN 0.059 nan 8.360 nan 0.000 0.474 24 T N 4.415 118.967 114.554 -0.003 0.000 2.853 24 T HA 0.074 4.424 4.350 -0.000 0.000 0.298 24 T C -2.240 172.452 174.700 -0.013 0.000 0.978 24 T CA -1.064 61.025 62.100 -0.019 0.000 1.152 24 T CB 0.581 69.421 68.868 -0.047 0.000 0.914 24 T HN 0.046 nan 8.240 nan 0.000 0.539 25 P HA 0.051 nan 4.420 nan 0.000 0.263 25 P C -0.118 177.178 177.300 -0.006 0.000 1.195 25 P CA -0.230 62.869 63.100 -0.002 0.000 0.762 25 P CB 0.290 31.990 31.700 -0.001 0.000 0.799 26 V N 5.328 125.241 119.914 -0.002 0.000 2.557 26 V HA -0.065 4.055 4.120 -0.000 0.000 0.301 26 V C 1.339 177.431 176.094 -0.003 0.000 1.026 26 V CA 0.867 63.165 62.300 -0.004 0.000 1.137 26 V CB -0.562 31.264 31.823 0.005 0.000 0.917 26 V HN 0.538 nan 8.190 nan 0.000 0.484 27 R N 3.290 123.786 120.500 -0.007 0.000 2.585 27 R HA 0.257 4.597 4.340 -0.000 0.000 0.278 27 R C 1.311 177.609 176.300 -0.004 0.000 1.663 27 R CA 0.435 56.532 56.100 -0.005 0.000 1.592 27 R CB 0.537 30.832 30.300 -0.008 0.000 1.200 27 R HN 0.855 nan 8.270 nan 0.000 0.611 28 S N 0.643 116.343 115.700 -0.001 0.000 2.387 28 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 28 S C 1.488 176.087 174.600 -0.001 0.000 1.035 28 S CA 1.551 59.752 58.200 0.000 0.000 1.014 28 S CB -0.257 62.945 63.200 0.004 0.000 0.836 28 S HN 0.694 nan 8.310 nan 0.000 0.466 29 D N 2.316 122.716 120.400 -0.001 0.000 2.117 29 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 29 D C 2.086 178.385 176.300 -0.002 0.000 0.987 29 D CA 1.168 55.167 54.000 -0.001 0.000 0.829 29 D CB -0.618 40.181 40.800 -0.001 0.000 0.961 29 D HN 0.502 nan 8.370 nan 0.000 0.460 30 L N 0.124 121.344 121.223 -0.004 0.000 2.109 30 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 30 L C 2.875 179.741 176.870 -0.006 0.000 1.086 30 L CA 0.551 55.387 54.840 -0.006 0.000 0.760 30 L CB -0.296 41.758 42.059 -0.008 0.000 0.910 30 L HN -0.010 nan 8.230 nan 0.000 0.437 31 I N 0.028 120.593 120.570 -0.007 0.000 2.163 31 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 31 I C 2.675 178.790 176.117 -0.004 0.000 1.081 31 I CA 1.474 62.769 61.300 -0.007 0.000 1.353 31 I CB -0.950 37.046 38.000 -0.007 0.000 1.054 31 I HN 0.255 nan 8.210 nan 0.000 0.407 32 G N 0.897 109.695 108.800 -0.002 0.000 2.475 32 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 32 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 32 G C 1.712 176.612 174.900 -0.001 0.000 1.125 32 G CA 1.034 46.134 45.100 -0.001 0.000 0.755 32 G HN 0.341 nan 8.290 nan 0.000 0.565 33 K N 0.451 120.850 120.400 -0.002 0.000 2.025 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.207 33 K C 2.811 179.410 176.600 -0.001 0.000 1.049 33 K CA 1.173 57.459 56.287 -0.001 0.000 0.933 33 K CB -0.318 32.181 32.500 -0.002 0.000 0.714 33 K HN 0.182 nan 8.250 nan 0.000 0.438 34 A N 0.566 123.384 122.820 -0.003 0.000 1.933 34 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 34 A C 2.181 179.764 177.584 -0.002 0.000 1.175 34 A CA 1.528 53.563 52.037 -0.003 0.000 0.628 34 A CB -0.495 18.502 19.000 -0.006 0.000 0.814 34 A HN 0.188 nan 8.150 nan 0.000 0.444 35 V N -0.491 119.422 119.914 -0.001 0.000 2.453 35 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 35 V C 2.566 178.661 176.094 0.002 0.000 1.048 35 V CA 1.973 64.273 62.300 -0.000 0.000 1.049 35 V CB -0.723 31.100 31.823 -0.000 0.000 0.672 35 V HN 0.542 nan 8.190 nan 0.000 0.457 36 R N -0.130 120.372 120.500 0.002 0.000 2.081 36 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 36 R C 2.345 178.648 176.300 0.005 0.000 1.131 36 R CA 1.596 57.698 56.100 0.003 0.000 0.960 36 R CB -0.395 29.907 30.300 0.003 0.000 0.856 36 R HN 0.540 nan 8.270 nan 0.000 0.436 37 A N 0.450 123.272 122.820 0.003 0.000 1.873 37 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 37 A C 2.281 179.869 177.584 0.005 0.000 1.186 37 A CA 1.478 53.517 52.037 0.004 0.000 0.616 37 A CB -0.628 18.374 19.000 0.003 0.000 0.823 37 A HN 0.438 nan 8.150 nan 0.000 0.442 38 A N -0.683 122.140 122.820 0.004 0.000 1.933 38 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 38 A C 2.113 179.701 177.584 0.006 0.000 1.175 38 A CA 1.711 53.750 52.037 0.005 0.000 0.628 38 A CB -0.530 18.472 19.000 0.003 0.000 0.814 38 A HN 0.663 nan 8.150 nan 0.000 0.444 39 Q N -0.946 118.858 119.800 0.006 0.000 2.123 39 Q HA -0.009 4.331 4.340 -0.000 0.000 0.199 39 Q C 2.397 178.403 176.000 0.011 0.000 0.966 39 Q CA 1.150 56.957 55.803 0.007 0.000 0.845 39 Q CB -0.286 28.456 28.738 0.006 0.000 0.907 39 Q HN 0.691 nan 8.270 nan 0.000 0.439 40 A N 1.395 124.223 122.820 0.012 0.000 1.897 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 40 A C 1.660 179.255 177.584 0.019 0.000 1.181 40 A CA 1.029 53.076 52.037 0.017 0.000 0.620 40 A CB -0.309 18.700 19.000 0.016 0.000 0.821 40 A HN 0.274 nan 8.150 nan 0.000 0.443 41 N N 0.217 118.925 118.700 0.014 0.000 2.519 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 41 N C 1.351 176.870 175.510 0.016 0.000 1.062 41 N CA 1.363 54.421 53.050 0.014 0.000 0.910 41 N CB -0.225 38.268 38.487 0.010 0.000 0.958 41 N HN 0.803 nan 8.380 nan 0.000 0.445 42 R N -0.629 119.880 120.500 0.016 0.000 2.432 42 R HA 0.276 4.616 4.340 -0.000 0.000 0.260 42 R C -0.078 176.234 176.300 0.019 0.000 0.935 42 R CA -0.403 55.706 56.100 0.015 0.000 1.080 42 R CB 0.245 30.551 30.300 0.011 0.000 1.155 42 R HN -0.270 nan 8.270 nan 0.000 0.531 43 K N 2.205 122.620 120.400 0.026 0.000 2.270 43 K HA 0.130 4.450 4.320 -0.000 0.000 0.276 43 K C -0.407 176.224 176.600 0.052 0.000 1.023 43 K CA 0.054 56.363 56.287 0.036 0.000 0.955 43 K CB 1.003 33.531 32.500 0.047 0.000 0.975 43 K HN 0.201 nan 8.250 nan 0.000 0.471 44 Q N 1.564 121.399 119.800 0.059 0.000 2.235 44 Q HA 0.170 4.510 4.340 -0.000 0.000 0.250 44 Q C -0.684 175.410 176.000 0.157 0.000 0.909 44 Q CA -0.806 55.045 55.803 0.079 0.000 0.910 44 Q CB 1.137 29.908 28.738 0.055 0.000 1.223 44 Q HN 0.468 nan 8.270 nan 0.000 0.432 45 D N 1.761 122.236 120.400 0.125 0.000 2.443 45 D HA 0.145 4.785 4.640 -0.000 0.000 0.239 45 D C -0.746 175.681 176.300 0.211 0.000 1.136 45 D CA 0.760 54.836 54.000 0.127 0.000 0.879 45 D CB 0.351 41.179 40.800 0.046 0.000 1.195 45 D HN 0.369 nan 8.370 nan 0.000 0.443 46 Y N -1.445 118.857 120.300 0.003 0.000 2.705 46 Y HA 0.713 5.262 4.550 -0.000 0.000 0.332 46 Y C -0.363 175.539 175.900 0.003 0.000 1.221 46 Y CA -1.150 56.953 58.100 0.004 0.000 1.059 46 Y CB 1.380 39.843 38.460 0.004 0.000 1.298 46 Y HN 0.534 nan 8.280 nan 0.000 0.459 47 G N 0.497 109.312 108.800 0.024 0.000 2.376 47 G HA2 0.453 4.413 3.960 -0.000 0.000 0.302 47 G HA3 0.453 4.413 3.960 -0.000 0.000 0.302 47 G C -1.397 173.519 174.900 0.027 0.000 1.586 47 G CA -0.560 44.492 45.100 -0.080 0.000 0.907 47 G HN 1.225 nan 8.290 nan 0.000 0.655 48 S N 0.505 116.215 115.700 0.018 0.000 2.600 48 S HA 0.468 4.938 4.470 -0.000 0.000 0.265 48 S C 0.208 174.815 174.600 0.011 0.000 1.325 48 S CA -0.357 57.860 58.200 0.029 0.000 1.002 48 S CB 1.470 64.684 63.200 0.024 0.000 0.921 48 S HN 0.748 nan 8.310 nan 0.000 0.554 49 D N 0.887 121.302 120.400 0.025 0.000 2.487 49 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 49 D C 1.199 177.499 176.300 0.001 0.000 1.154 49 D CA 0.131 54.151 54.000 0.033 0.000 0.876 49 D CB 0.553 41.389 40.800 0.059 0.000 1.161 49 D HN 0.577 nan 8.370 nan 0.000 0.478 50 E N 3.211 123.391 120.200 -0.034 0.000 2.171 50 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 50 E C 1.000 177.433 176.600 -0.279 0.000 0.997 50 E CA 1.281 57.578 56.400 -0.172 0.000 0.810 50 E CB -0.134 29.421 29.700 -0.242 0.000 0.738 50 E HN 0.692 nan 8.360 nan 0.000 0.467 51 Y N -0.030 120.266 120.300 -0.007 0.000 2.485 51 Y HA 0.315 4.865 4.550 -0.000 0.000 0.260 51 Y C 0.794 176.689 175.900 -0.007 0.000 1.173 51 Y CA -0.353 57.742 58.100 -0.008 0.000 1.252 51 Y CB 0.565 39.021 38.460 -0.007 0.000 1.123 51 Y HN -0.140 nan 8.280 nan 0.000 0.524 52 A N 0.529 123.409 122.820 0.101 0.000 2.545 52 A HA 0.382 4.702 4.320 -0.000 0.000 0.253 52 A C 1.562 179.175 177.584 0.049 0.000 1.074 52 A CA 1.061 53.138 52.037 0.067 0.000 0.760 52 A CB -0.880 18.144 19.000 0.039 0.000 1.005 52 A HN 0.882 nan 8.150 nan 0.000 0.506 53 G N 1.355 110.185 108.800 0.050 0.000 2.217 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 53 G C 0.590 175.516 174.900 0.044 0.000 0.990 53 G CA 0.476 45.597 45.100 0.034 0.000 0.627 53 G HN 0.856 nan 8.290 nan 0.000 0.522 54 L N -0.149 121.124 121.223 0.083 0.000 2.640 54 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 54 L C 1.555 178.480 176.870 0.092 0.000 1.123 54 L CA -0.217 54.686 54.840 0.105 0.000 0.900 54 L CB 0.269 42.438 42.059 0.183 0.000 1.146 54 L HN 0.054 nan 8.230 nan 0.000 0.484 55 R N 0.735 121.272 120.500 0.063 0.000 3.268 55 R HA 0.219 4.559 4.340 -0.000 0.000 0.217 55 R C -0.225 176.075 176.300 0.001 0.000 1.568 55 R CA 0.157 56.263 56.100 0.011 0.000 1.322 55 R CB 0.051 30.349 30.300 -0.003 0.000 1.280 55 R HN -0.071 nan 8.270 nan 0.000 0.667 56 T N 0.102 114.655 114.554 -0.001 0.000 3.003 56 T HA 0.228 4.578 4.350 -0.000 0.000 0.354 56 T C -2.516 172.175 174.700 -0.016 0.000 1.651 56 T CA -1.086 61.008 62.100 -0.009 0.000 1.103 56 T CB 1.523 70.388 68.868 -0.004 0.000 1.450 56 T HN 0.240 nan 8.240 nan 0.000 0.484 57 P HA 0.428 nan 4.420 nan 0.000 0.263 57 P C 0.327 177.595 177.300 -0.054 0.000 1.448 57 P CA -0.165 62.914 63.100 -0.036 0.000 0.983 57 P CB -0.214 31.463 31.700 -0.037 0.000 1.481 58 A N 0.861 123.650 122.820 -0.051 0.000 2.603 58 A HA -0.006 4.314 4.320 -0.000 0.000 0.235 58 A C 0.329 177.851 177.584 -0.103 0.000 1.035 58 A CA 0.762 52.753 52.037 -0.076 0.000 0.755 58 A CB -0.112 18.859 19.000 -0.048 0.000 0.954 58 A HN 0.306 nan 8.150 nan 0.000 0.511 59 E N 0.438 120.531 120.200 -0.177 0.000 2.392 59 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 59 E C -0.868 175.563 176.600 -0.282 0.000 0.924 59 E CA -0.729 55.550 56.400 -0.202 0.000 0.784 59 E CB 2.063 31.628 29.700 -0.224 0.000 1.292 59 E HN 0.611 nan 8.360 nan 0.000 0.447 60 S N 0.585 116.163 115.700 -0.203 0.000 2.525 60 S HA 0.233 4.702 4.470 -0.000 0.000 0.278 60 S C 0.239 174.715 174.600 -0.206 0.000 1.234 60 S CA -0.429 57.682 58.200 -0.150 0.000 1.058 60 S CB 0.199 63.369 63.200 -0.050 0.000 0.983 60 S HN 0.474 nan 8.310 nan 0.000 0.495 61 F N 3.831 123.751 119.950 -0.050 0.000 2.661 61 F HA 0.241 4.768 4.527 -0.000 0.000 0.298 61 F C 1.927 177.650 175.800 -0.129 0.000 1.137 61 F CA 0.852 58.814 58.000 -0.062 0.000 1.454 61 F CB -0.518 38.463 39.000 -0.031 0.000 1.103 61 F HN 0.984 nan 8.300 nan 0.000 0.577 62 G N -0.090 108.656 108.800 -0.090 0.000 2.584 62 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.229 62 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.229 62 G C -0.125 174.571 174.900 -0.340 0.000 1.320 62 G CA -0.479 44.347 45.100 -0.457 0.000 0.891 62 G HN 0.200 nan 8.290 nan 0.000 0.573 63 S N 0.206 115.773 115.700 -0.221 0.000 2.603 63 S HA 0.584 5.054 4.470 -0.000 0.000 0.268 63 S C 1.394 176.028 174.600 0.056 0.000 1.317 63 S CA 1.350 59.611 58.200 0.101 0.000 1.012 63 S CB 1.142 64.430 63.200 0.146 0.000 0.926 63 S HN 2.565 nan 8.310 nan 0.000 0.539 64 G N 1.366 110.206 108.800 0.066 0.000 2.699 64 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.198 64 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.198 64 G C 0.464 175.364 174.900 0.001 0.000 1.033 64 G CA -0.084 45.032 45.100 0.027 0.000 0.728 64 G HN 0.695 nan 8.290 nan 0.000 0.484 65 R N 0.959 121.454 120.500 -0.008 0.000 2.586 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.336 65 R C 1.344 177.629 176.300 -0.024 0.000 1.060 65 R CA 0.560 56.631 56.100 -0.049 0.000 1.079 65 R CB 0.284 30.501 30.300 -0.139 0.000 1.317 65 R HN 1.492 nan 8.270 nan 0.000 0.568 66 G N 1.217 110.023 108.800 0.010 0.000 2.273 66 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.280 66 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.280 66 G C -0.378 174.534 174.900 0.020 0.000 1.047 66 G CA 0.453 45.561 45.100 0.013 0.000 0.869 66 G HN 0.521 nan 8.290 nan 0.000 0.502 67 Q N -0.986 118.844 119.800 0.049 0.000 2.413 67 Q HA 0.738 5.078 4.340 -0.000 0.000 0.276 67 Q C 0.353 176.424 176.000 0.118 0.000 1.099 67 Q CA -0.211 55.632 55.803 0.067 0.000 0.814 67 Q CB 1.833 30.609 28.738 0.062 0.000 1.379 67 Q HN 0.928 nan 8.270 nan 0.000 0.436 68 A N 1.367 124.240 122.820 0.089 0.000 2.445 68 A HA 0.098 4.418 4.320 -0.000 0.000 0.242 68 A C -0.793 176.910 177.584 0.198 0.000 1.075 68 A CA 0.092 52.173 52.037 0.075 0.000 0.777 68 A CB -0.055 18.966 19.000 0.036 0.000 1.013 68 A HN 0.849 nan 8.150 nan 0.000 0.493 69 H N 1.081 120.178 119.070 0.046 0.000 3.392 69 H HA 0.299 4.855 4.556 -0.000 0.000 0.253 69 H C -0.712 174.639 175.328 0.039 0.000 1.682 69 H CA -0.430 55.648 56.048 0.050 0.000 1.535 69 H CB -0.280 29.502 29.762 0.035 0.000 1.823 69 H HN 0.282 nan 8.280 nan 0.000 0.576 70 V N 4.263 124.274 119.914 0.162 0.000 2.540 70 V HA 0.195 4.315 4.120 -0.000 0.000 0.302 70 V C -2.088 174.043 176.094 0.061 0.000 1.035 70 V CA -2.368 59.988 62.300 0.093 0.000 0.873 70 V CB 1.988 33.859 31.823 0.079 0.000 0.992 70 V HN 0.476 nan 8.190 nan 0.000 0.428 71 P HA 0.215 nan 4.420 nan 0.000 0.263 71 P C -0.725 176.563 177.300 -0.020 0.000 1.195 71 P CA 0.217 63.300 63.100 -0.029 0.000 0.762 71 P CB 0.356 32.040 31.700 -0.028 0.000 0.799 72 K N 2.368 122.728 120.400 -0.066 0.000 2.435 72 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 72 K C -1.319 175.247 176.600 -0.056 0.000 0.954 72 K CA -0.956 55.325 56.287 -0.010 0.000 0.820 72 K CB 2.029 34.602 32.500 0.122 0.000 1.292 72 K HN 0.200 nan 8.250 nan 0.000 0.436 73 L N 1.977 123.200 121.223 0.000 0.000 2.436 73 L HA 0.306 4.646 4.340 -0.000 0.000 0.268 73 L C -1.207 175.685 176.870 0.035 0.000 0.974 73 L CA 0.054 54.891 54.840 -0.005 0.000 0.826 73 L CB 1.733 43.783 42.059 -0.015 0.000 1.291 73 L HN 0.661 nan 8.230 nan 0.000 0.406 74 D N 4.138 124.568 120.400 0.050 0.000 2.708 74 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 74 D C 1.087 177.433 176.300 0.076 0.000 1.146 74 D CA 1.594 55.630 54.000 0.060 0.000 0.662 74 D CB -1.079 39.742 40.800 0.035 0.000 1.059 74 D HN 1.206 nan 8.370 nan 0.000 0.428 75 G N -0.363 108.511 108.800 0.125 0.000 2.168 75 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.257 75 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.257 75 G C 0.330 175.284 174.900 0.090 0.000 0.997 75 G CA 0.708 45.883 45.100 0.126 0.000 0.708 75 G HN 0.598 nan 8.290 nan 0.000 0.520 76 R N 0.089 120.634 120.500 0.075 0.000 2.534 76 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 76 R C 0.570 176.900 176.300 0.050 0.000 0.961 76 R CA 0.146 56.278 56.100 0.052 0.000 0.871 76 R CB 1.161 31.482 30.300 0.036 0.000 1.170 76 R HN 0.579 nan 8.270 nan 0.000 0.446 77 A N 3.501 126.350 122.820 0.047 0.000 2.407 77 A HA 0.503 4.823 4.320 -0.000 0.000 0.248 77 A C -0.210 177.388 177.584 0.024 0.000 1.082 77 A CA 0.141 52.202 52.037 0.040 0.000 0.785 77 A CB 0.478 19.503 19.000 0.041 0.000 1.020 77 A HN 0.820 nan 8.150 nan 0.000 0.489 78 R N -0.857 119.652 120.500 0.015 0.000 2.762 78 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 78 R C 0.756 177.059 176.300 0.004 0.000 1.038 78 R CA -0.287 55.819 56.100 0.009 0.000 0.906 78 R CB 1.065 31.369 30.300 0.006 0.000 1.259 78 R HN 0.971 nan 8.270 nan 0.000 0.457 79 R N -0.537 119.965 120.500 0.004 0.000 1.247 79 R HA -0.224 4.116 4.340 -0.000 0.000 0.031 79 R C 0.060 176.357 176.300 -0.005 0.000 0.958 79 R CA 2.006 58.107 56.100 0.002 0.000 1.979 79 R CB -1.899 28.401 30.300 0.000 0.000 0.185 79 R HN 0.426 nan 8.270 nan 0.000 0.728 80 V N -0.243 119.668 119.914 -0.005 0.000 2.901 80 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 80 V C -1.534 174.552 176.094 -0.014 0.000 1.084 80 V CA -0.100 62.194 62.300 -0.010 0.000 1.184 80 V CB 0.686 32.508 31.823 -0.002 0.000 0.941 80 V HN 0.295 nan 8.190 nan 0.000 0.493 81 P HA -0.161 nan 4.420 nan 0.000 0.219 81 P C 1.540 178.832 177.300 -0.013 0.000 1.146 81 P CA 1.581 64.664 63.100 -0.029 0.000 0.808 81 P CB -0.039 31.630 31.700 -0.052 0.000 0.779 82 Q N -0.739 119.057 119.800 -0.007 0.000 2.444 82 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 82 Q C 0.323 176.326 176.000 0.005 0.000 0.948 82 Q CA 0.299 56.103 55.803 0.000 0.000 0.946 82 Q CB -0.243 28.497 28.738 0.003 0.000 1.027 82 Q HN 0.040 nan 8.270 nan 0.000 0.513 83 A N 1.009 123.832 122.820 0.005 0.000 2.305 83 A HA 0.516 4.836 4.320 -0.000 0.000 0.322 83 A C -0.204 177.385 177.584 0.009 0.000 1.187 83 A CA -0.654 51.388 52.037 0.010 0.000 0.825 83 A CB 1.298 20.305 19.000 0.012 0.000 1.164 83 A HN 0.118 nan 8.150 nan 0.000 0.498 84 V N 4.246 124.167 119.914 0.011 0.000 2.557 84 V HA 0.100 4.220 4.120 -0.000 0.000 0.301 84 V C 0.565 176.666 176.094 0.011 0.000 1.026 84 V CA 0.673 62.979 62.300 0.011 0.000 1.137 84 V CB 0.131 31.961 31.823 0.012 0.000 0.917 84 V HN 1.044 nan 8.190 nan 0.000 0.484 85 K N 1.308 121.714 120.400 0.010 0.000 3.548 85 K HA -0.133 4.187 4.320 -0.000 0.000 0.296 85 K C 0.642 177.248 176.600 0.010 0.000 1.324 85 K CA 1.147 57.441 56.287 0.011 0.000 0.976 85 K CB -1.957 30.551 32.500 0.012 0.000 1.294 85 K HN 1.001 nan 8.250 nan 0.000 0.464 86 G N 1.443 110.247 108.800 0.007 0.000 2.599 86 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 86 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 86 G C 0.287 175.186 174.900 -0.002 0.000 1.200 86 G CA -0.174 44.928 45.100 0.003 0.000 0.896 86 G HN 0.342 nan 8.290 nan 0.000 0.536 87 R N -1.099 119.396 120.500 -0.009 0.000 2.784 87 R HA 0.345 4.685 4.340 -0.000 0.000 0.266 87 R C 0.029 176.311 176.300 -0.031 0.000 1.044 87 R CA -0.194 55.894 56.100 -0.019 0.000 1.151 87 R CB 0.358 30.638 30.300 -0.033 0.000 1.037 87 R HN 0.283 nan 8.270 nan 0.000 0.478 88 S N 0.584 116.265 115.700 -0.033 0.000 2.439 88 S HA 0.300 4.770 4.470 -0.000 0.000 0.282 88 S C 1.223 175.775 174.600 -0.079 0.000 1.170 88 S CA -0.030 58.150 58.200 -0.035 0.000 1.054 88 S CB 1.021 64.213 63.200 -0.012 0.000 0.956 88 S HN 0.706 nan 8.310 nan 0.000 0.490 89 A N 4.818 127.567 122.820 -0.117 0.000 1.859 89 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 89 A C 0.885 178.203 177.584 -0.443 0.000 1.198 89 A CA 1.453 53.321 52.037 -0.281 0.000 0.629 89 A CB -0.464 18.364 19.000 -0.287 0.000 0.830 89 A HN 0.916 nan 8.150 nan 0.000 0.446 90 H N -0.688 118.372 119.070 -0.018 0.000 2.380 90 H HA 0.327 4.883 4.556 -0.000 0.000 0.231 90 H C -2.535 172.777 175.328 -0.025 0.000 1.415 90 H CA -1.683 54.350 56.048 -0.025 0.000 1.433 90 H CB 0.116 29.866 29.762 -0.020 0.000 1.544 90 H HN 0.494 nan 8.280 nan 0.000 0.503 91 P HA 0.300 nan 4.420 nan 0.000 0.279 91 P C -2.752 174.535 177.300 -0.021 0.000 1.276 91 P CA -1.674 61.435 63.100 0.016 0.000 0.801 91 P CB 0.740 32.436 31.700 -0.006 0.000 1.127 92 P HA 0.212 nan 4.420 nan 0.000 0.268 92 P C -0.633 176.534 177.300 -0.222 0.000 1.205 92 P CA 0.372 63.351 63.100 -0.202 0.000 0.771 92 P CB 0.282 31.830 31.700 -0.253 0.000 0.858 93 K N 1.349 121.593 120.400 -0.261 0.000 2.397 93 K HA 0.281 4.601 4.320 -0.000 0.000 0.253 93 K C 0.987 177.469 176.600 -0.198 0.000 0.932 93 K CA -0.581 55.597 56.287 -0.182 0.000 0.795 93 K CB 1.411 33.844 32.500 -0.111 0.000 1.159 93 K HN 0.183 nan 8.250 nan 0.000 0.424 94 T N 1.871 116.342 114.554 -0.139 0.000 2.699 94 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 94 T C 0.980 175.637 174.700 -0.072 0.000 1.036 94 T CA 1.848 63.892 62.100 -0.093 0.000 1.147 94 T CB -0.055 68.786 68.868 -0.046 0.000 0.862 94 T HN 0.564 nan 8.240 nan 0.000 0.446 95 E N 1.083 121.244 120.200 -0.066 0.000 2.265 95 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 95 E C 1.002 177.573 176.600 -0.049 0.000 0.996 95 E CA 0.502 56.873 56.400 -0.048 0.000 0.832 95 E CB -0.126 29.548 29.700 -0.043 0.000 0.756 95 E HN 0.441 nan 8.360 nan 0.000 0.491 96 K N 2.062 122.420 120.400 -0.070 0.000 2.451 96 K HA -0.061 4.258 4.320 -0.000 0.000 0.280 96 K C -0.448 176.128 176.600 -0.041 0.000 1.020 96 K CA -0.159 56.091 56.287 -0.062 0.000 1.008 96 K CB 0.448 32.894 32.500 -0.089 0.000 0.917 96 K HN -0.154 nan 8.250 nan 0.000 0.478 97 D N 4.391 124.775 120.400 -0.026 0.000 2.352 97 D HA 0.054 4.694 4.640 -0.000 0.000 0.245 97 D C -0.037 176.260 176.300 -0.005 0.000 1.224 97 D CA 0.022 54.014 54.000 -0.012 0.000 0.879 97 D CB 0.552 41.346 40.800 -0.010 0.000 1.057 97 D HN 0.511 nan 8.370 nan 0.000 0.491 98 R N 1.643 122.146 120.500 0.006 0.000 2.391 98 R HA 0.105 4.445 4.340 -0.000 0.000 0.249 98 R C 0.753 177.066 176.300 0.021 0.000 0.957 98 R CA -0.291 55.822 56.100 0.020 0.000 1.093 98 R CB 0.252 30.579 30.300 0.046 0.000 1.156 98 R HN 0.350 nan 8.270 nan 0.000 0.526 99 S N -0.083 115.624 115.700 0.013 0.000 2.687 99 S HA 0.536 5.006 4.470 -0.000 0.000 0.283 99 S C -0.108 174.497 174.600 0.008 0.000 1.170 99 S CA -0.776 57.431 58.200 0.011 0.000 1.008 99 S CB 1.300 64.506 63.200 0.009 0.000 1.026 99 S HN 0.077 nan 8.310 nan 0.000 0.541 100 L N 1.437 122.664 121.223 0.007 0.000 2.385 100 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 100 L C -0.897 175.975 176.870 0.003 0.000 0.990 100 L CA -0.854 53.989 54.840 0.005 0.000 0.821 100 L CB 1.986 44.048 42.059 0.005 0.000 1.279 100 L HN 0.644 nan 8.230 nan 0.000 0.412 101 D N 1.996 122.397 120.400 0.002 0.000 2.340 101 D HA 0.723 5.363 4.640 -0.000 0.000 0.251 101 D C -1.083 175.217 176.300 0.000 0.000 1.080 101 D CA -0.004 53.997 54.000 0.001 0.000 0.971 101 D CB 1.745 42.545 40.800 0.000 0.000 1.137 101 D HN 0.082 nan 8.370 nan 0.000 0.475 102 L N 1.776 122.999 121.223 0.000 0.000 2.641 102 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 102 L C -1.579 175.290 176.870 -0.001 0.000 0.926 102 L CA -0.646 54.194 54.840 -0.001 0.000 0.917 102 L CB 1.649 43.707 42.059 -0.001 0.000 1.361 102 L HN 0.227 nan 8.230 nan 0.000 0.417 103 N N 2.913 121.612 118.700 -0.002 0.000 2.454 103 N HA 0.090 4.830 4.740 -0.000 0.000 0.254 103 N C 0.565 176.074 175.510 -0.002 0.000 1.228 103 N CA -0.079 52.970 53.050 -0.002 0.000 0.900 103 N CB 0.723 39.208 38.487 -0.002 0.000 1.089 103 N HN 0.557 nan 8.380 nan 0.000 0.449 104 D N 1.924 122.323 120.400 -0.002 0.000 2.123 104 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 104 D C 1.182 177.480 176.300 -0.003 0.000 0.992 104 D CA 1.396 55.395 54.000 -0.002 0.000 0.833 104 D CB 0.218 41.017 40.800 -0.001 0.000 0.954 104 D HN 0.514 nan 8.370 nan 0.000 0.455 105 K N 0.581 120.979 120.400 -0.003 0.000 2.097 105 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 105 K C 2.123 178.719 176.600 -0.006 0.000 1.049 105 K CA 0.802 57.086 56.287 -0.005 0.000 0.933 105 K CB -0.018 32.479 32.500 -0.004 0.000 0.717 105 K HN 0.147 nan 8.250 nan 0.000 0.442 106 E N 0.548 120.745 120.200 -0.005 0.000 2.107 106 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 106 E C 2.157 178.753 176.600 -0.008 0.000 0.982 106 E CA 0.729 57.125 56.400 -0.006 0.000 0.809 106 E CB 0.187 29.884 29.700 -0.005 0.000 0.756 106 E HN 0.139 nan 8.360 nan 0.000 0.459 107 R N 0.321 120.817 120.500 -0.007 0.000 2.073 107 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 107 R C 2.197 178.491 176.300 -0.011 0.000 1.120 107 R CA 1.417 57.513 56.100 -0.008 0.000 0.967 107 R CB 0.047 30.344 30.300 -0.005 0.000 0.862 107 R HN 0.208 nan 8.270 nan 0.000 0.436 108 Q N 0.269 120.062 119.800 -0.010 0.000 2.119 108 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 108 Q C 2.073 178.062 176.000 -0.020 0.000 0.972 108 Q CA 1.209 57.005 55.803 -0.013 0.000 0.847 108 Q CB -0.115 28.617 28.738 -0.010 0.000 0.903 108 Q HN 0.218 nan 8.270 nan 0.000 0.433 109 L N 0.528 121.741 121.223 -0.017 0.000 2.131 109 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 109 L C 2.035 178.890 176.870 -0.026 0.000 1.092 109 L CA 1.982 56.809 54.840 -0.021 0.000 0.759 109 L CB -0.690 41.359 42.059 -0.015 0.000 0.903 109 L HN 0.098 nan 8.230 nan 0.000 0.435 110 A N -1.308 121.499 122.820 -0.022 0.000 1.968 110 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 110 A C 2.220 179.785 177.584 -0.031 0.000 1.169 110 A CA 1.509 53.533 52.037 -0.023 0.000 0.638 110 A CB -0.861 18.130 19.000 -0.016 0.000 0.812 110 A HN 0.293 nan 8.150 nan 0.000 0.446 111 V N 0.113 120.008 119.914 -0.032 0.000 2.295 111 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 111 V C 2.619 178.673 176.094 -0.067 0.000 1.049 111 V CA 2.279 64.555 62.300 -0.039 0.000 1.024 111 V CB -0.806 30.999 31.823 -0.030 0.000 0.648 111 V HN 0.538 nan 8.190 nan 0.000 0.447 112 R N -0.197 120.260 120.500 -0.072 0.000 2.096 112 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 112 R C 2.645 178.873 176.300 -0.120 0.000 1.127 112 R CA 1.615 57.650 56.100 -0.108 0.000 0.968 112 R CB -0.547 29.706 30.300 -0.078 0.000 0.861 112 R HN 0.438 nan 8.270 nan 0.000 0.440 113 S N 0.143 115.797 115.700 -0.076 0.000 2.387 113 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 113 S C 1.981 176.541 174.600 -0.066 0.000 1.026 113 S CA 0.995 59.157 58.200 -0.062 0.000 0.972 113 S CB -0.058 63.120 63.200 -0.036 0.000 0.814 113 S HN 0.448 nan 8.310 nan 0.000 0.477 114 A N 1.159 123.942 122.820 -0.061 0.000 1.969 114 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 114 A C 2.020 179.562 177.584 -0.070 0.000 1.169 114 A CA 1.042 53.050 52.037 -0.048 0.000 0.635 114 A CB -0.627 18.352 19.000 -0.035 0.000 0.810 114 A HN 0.493 nan 8.150 nan 0.000 0.445 115 L N -0.227 120.913 121.223 -0.139 0.000 1.994 115 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 115 L C 2.923 179.598 176.870 -0.326 0.000 1.071 115 L CA 2.045 56.723 54.840 -0.270 0.000 0.745 115 L CB -1.335 40.440 42.059 -0.473 0.000 0.892 115 L HN 0.393 nan 8.230 nan 0.000 0.431 116 A N -0.722 121.931 122.820 -0.279 0.000 1.908 116 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 116 A C 2.375 179.962 177.584 0.004 0.000 1.181 116 A CA 2.006 53.973 52.037 -0.117 0.000 0.627 116 A CB -1.051 17.905 19.000 -0.072 0.000 0.818 116 A HN 0.477 nan 8.150 nan 0.000 0.445 117 A N -1.301 121.513 122.820 -0.011 0.000 2.131 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 117 A C 2.132 179.739 177.584 0.039 0.000 1.158 117 A CA 2.063 54.111 52.037 0.018 0.000 0.665 117 A CB -1.041 17.963 19.000 0.007 0.000 0.795 117 A HN 0.449 nan 8.150 nan 0.000 0.460 118 T N -0.100 114.491 114.554 0.063 0.000 2.904 118 T HA 0.093 4.443 4.350 -0.000 0.000 0.267 118 T C 1.770 176.543 174.700 0.121 0.000 1.059 118 T CA 1.160 63.322 62.100 0.103 0.000 1.137 118 T CB -0.186 68.822 68.868 0.232 0.000 0.879 118 T HN 0.550 nan 8.240 nan 0.000 0.467 119 A N 1.113 124.043 122.820 0.185 0.000 2.327 119 A HA 0.138 4.458 4.320 -0.000 0.000 0.228 119 A C 0.608 178.237 177.584 0.074 0.000 1.275 119 A CA -0.040 52.076 52.037 0.132 0.000 0.875 119 A CB -0.059 19.062 19.000 0.201 0.000 0.925 119 A HN 0.261 nan 8.150 nan 0.000 0.493 120 D N 0.077 120.517 120.400 0.065 0.000 2.464 120 D HA 0.523 5.163 4.640 -0.000 0.000 0.243 120 D C 1.143 177.490 176.300 0.078 0.000 1.104 120 D CA 0.344 54.381 54.000 0.062 0.000 0.883 120 D CB 1.233 42.066 40.800 0.056 0.000 1.050 120 D HN 0.073 nan 8.370 nan 0.000 0.524 121 A N 4.004 126.887 122.820 0.104 0.000 1.958 121 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 121 A C 1.684 179.395 177.584 0.212 0.000 1.178 121 A CA 1.565 53.720 52.037 0.196 0.000 0.642 121 A CB -0.103 19.011 19.000 0.190 0.000 0.816 121 A HN 0.578 nan 8.150 nan 0.000 0.453 122 D N -0.268 120.207 120.400 0.125 0.000 2.097 122 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 122 D C 2.056 178.421 176.300 0.108 0.000 0.984 122 D CA 1.038 55.100 54.000 0.104 0.000 0.826 122 D CB -0.338 40.500 40.800 0.063 0.000 0.973 122 D HN 0.452 nan 8.370 nan 0.000 0.460 123 L N 0.823 122.099 121.223 0.088 0.000 1.989 123 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 123 L C 2.657 179.588 176.870 0.102 0.000 1.071 123 L CA 0.875 55.761 54.840 0.077 0.000 0.749 123 L CB -0.421 41.671 42.059 0.056 0.000 0.890 123 L HN -0.063 nan 8.230 nan 0.000 0.431 124 V N -0.029 119.946 119.914 0.102 0.000 2.380 124 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 124 V C 2.634 178.876 176.094 0.245 0.000 1.063 124 V CA 1.900 64.256 62.300 0.092 0.000 1.055 124 V CB -0.950 30.811 31.823 -0.104 0.000 0.657 124 V HN 0.532 nan 8.190 nan 0.000 0.455 125 A N -0.647 122.364 122.820 0.318 0.000 1.968 125 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 125 A C 2.015 179.707 177.584 0.180 0.000 1.169 125 A CA 1.523 53.763 52.037 0.339 0.000 0.638 125 A CB -0.416 18.720 19.000 0.228 0.000 0.812 125 A HN 0.524 nan 8.150 nan 0.000 0.446 126 D N -0.447 120.030 120.400 0.129 0.000 2.117 126 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 126 D C 2.014 178.354 176.300 0.067 0.000 0.982 126 D CA 1.009 55.056 54.000 0.078 0.000 0.828 126 D CB -0.327 40.509 40.800 0.060 0.000 0.967 126 D HN 0.448 nan 8.370 nan 0.000 0.464 127 R N -0.140 120.414 120.500 0.090 0.000 2.211 127 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 127 R C 1.251 177.541 176.300 -0.016 0.000 1.144 127 R CA 1.568 57.703 56.100 0.058 0.000 0.992 127 R CB 0.057 30.433 30.300 0.127 0.000 0.869 127 R HN 0.331 nan 8.270 nan 0.000 0.462 128 G N -1.546 107.266 108.800 0.019 0.000 2.336 128 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.194 128 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.194 128 G C -0.512 174.368 174.900 -0.034 0.000 0.999 128 G CA -0.019 45.056 45.100 -0.043 0.000 0.669 128 G HN 0.490 nan 8.290 nan 0.000 0.482 129 H N 1.737 120.853 119.070 0.077 0.000 2.972 129 H HA 0.438 4.994 4.556 -0.000 0.000 0.343 129 H C 0.012 175.499 175.328 0.265 0.000 1.054 129 H CA 0.615 56.721 56.048 0.097 0.000 1.412 129 H CB 0.663 30.405 29.762 -0.033 0.000 1.385 129 H HN 0.066 nan 8.280 nan 0.000 0.600 130 E N 3.979 124.376 120.200 0.329 0.000 2.109 130 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 130 E C -0.795 176.042 176.600 0.395 0.000 0.954 130 E CA -0.397 56.168 56.400 0.275 0.000 0.779 130 E CB 0.631 30.403 29.700 0.120 0.000 1.093 130 E HN 0.544 nan 8.360 nan 0.000 0.401 131 F N -0.672 119.292 119.950 0.024 0.000 2.703 131 F HA 0.421 4.948 4.527 -0.000 0.000 0.308 131 F C -0.880 174.923 175.800 0.005 0.000 1.126 131 F CA -1.028 56.977 58.000 0.008 0.000 0.959 131 F CB 1.545 40.539 39.000 -0.011 0.000 1.297 131 F HN -0.053 nan 8.300 nan 0.000 0.441 132 D N 3.084 123.447 120.400 -0.060 0.000 2.483 132 D HA 0.283 4.923 4.640 -0.000 0.000 0.281 132 D C -0.768 175.502 176.300 -0.050 0.000 1.174 132 D CA -0.029 53.884 54.000 -0.144 0.000 0.938 132 D CB 1.294 42.060 40.800 -0.057 0.000 1.002 132 D HN 0.628 nan 8.370 nan 0.000 0.501 133 R N 0.577 121.040 120.500 -0.061 0.000 2.764 133 R HA 0.234 4.574 4.340 -0.000 0.000 0.270 133 R C -0.638 175.711 176.300 0.081 0.000 1.014 133 R CA -0.473 55.682 56.100 0.092 0.000 0.904 133 R CB 1.984 32.435 30.300 0.253 0.000 1.236 133 R HN -0.111 nan 8.270 nan 0.000 0.466 134 D N 0.290 120.744 120.400 0.091 0.000 2.597 134 D HA 0.056 4.695 4.640 -0.000 0.000 0.261 134 D C -0.497 175.864 176.300 0.102 0.000 1.023 134 D CA 0.544 54.591 54.000 0.079 0.000 0.927 134 D CB 0.660 41.486 40.800 0.044 0.000 1.168 134 D HN 0.446 nan 8.370 nan 0.000 0.491 135 E N 0.863 121.118 120.200 0.092 0.000 2.301 135 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 135 E C -0.683 175.951 176.600 0.057 0.000 1.030 135 E CA -0.267 56.174 56.400 0.068 0.000 0.852 135 E CB 2.700 32.447 29.700 0.078 0.000 1.060 135 E HN -0.238 nan 8.360 nan 0.000 0.401 136 V N 3.464 123.390 119.914 0.019 0.000 3.036 136 V HA 0.258 4.378 4.120 -0.000 0.000 0.288 136 V C -2.431 173.643 176.094 -0.034 0.000 1.407 136 V CA -1.693 60.594 62.300 -0.020 0.000 0.983 136 V CB 2.469 34.273 31.823 -0.031 0.000 1.128 136 V HN 0.621 nan 8.190 nan 0.000 0.439 137 P HA 0.127 nan 4.420 nan 0.000 0.271 137 P C -0.596 176.684 177.300 -0.034 0.000 1.238 137 P CA 0.130 63.231 63.100 0.001 0.000 0.794 137 P CB 0.708 32.493 31.700 0.141 0.000 0.959 138 V N 1.663 121.555 119.914 -0.036 0.000 2.368 138 V HA 0.097 4.217 4.120 -0.000 0.000 0.266 138 V C 0.636 176.725 176.094 -0.008 0.000 1.045 138 V CA -0.416 61.837 62.300 -0.079 0.000 0.899 138 V CB 0.925 32.639 31.823 -0.180 0.000 1.006 138 V HN 0.224 nan 8.190 nan 0.000 0.470 139 V N 6.352 126.293 119.914 0.045 0.000 2.509 139 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 139 V C 0.129 176.299 176.094 0.127 0.000 1.047 139 V CA -0.248 62.097 62.300 0.076 0.000 0.952 139 V CB 1.734 33.575 31.823 0.030 0.000 0.988 139 V HN 0.601 nan 8.190 nan 0.000 0.469 140 V N 2.662 122.621 119.914 0.075 0.000 3.102 140 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 140 V C 0.104 176.257 176.094 0.098 0.000 1.135 140 V CA -0.728 61.622 62.300 0.084 0.000 1.022 140 V CB 2.666 34.461 31.823 -0.048 0.000 1.056 140 V HN 0.982 nan 8.190 nan 0.000 0.436 141 S N 0.176 115.948 115.700 0.121 0.000 2.576 141 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 141 S C 0.503 175.193 174.600 0.150 0.000 1.339 141 S CA -0.327 57.941 58.200 0.113 0.000 1.039 141 S CB 0.599 63.859 63.200 0.101 0.000 0.902 141 S HN 0.707 nan 8.310 nan 0.000 0.516 142 D N 0.922 121.397 120.400 0.124 0.000 2.389 142 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 142 D C 0.700 177.085 176.300 0.142 0.000 0.974 142 D CA 0.771 54.853 54.000 0.138 0.000 0.923 142 D CB -0.313 40.544 40.800 0.095 0.000 0.892 142 D HN 0.595 nan 8.370 nan 0.000 0.518 143 D N -0.417 120.062 120.400 0.132 0.000 2.378 143 D HA -0.116 4.524 4.640 -0.000 0.000 0.222 143 D C 1.594 177.969 176.300 0.125 0.000 0.980 143 D CA 0.044 54.105 54.000 0.102 0.000 0.907 143 D CB -0.253 40.597 40.800 0.084 0.000 0.899 143 D HN 0.243 nan 8.370 nan 0.000 0.527 144 F N 1.976 121.950 119.950 0.040 0.000 2.171 144 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 144 F C 1.907 177.717 175.800 0.015 0.000 1.090 144 F CA 1.200 59.222 58.000 0.036 0.000 1.293 144 F CB 0.031 39.070 39.000 0.065 0.000 1.013 144 F HN -0.130 nan 8.300 nan 0.000 0.486 145 E N -0.260 119.957 120.200 0.028 0.000 2.463 145 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 145 E C 0.828 177.349 176.600 -0.131 0.000 1.045 145 E CA 0.868 57.224 56.400 -0.074 0.000 0.872 145 E CB -0.201 29.524 29.700 0.041 0.000 0.797 145 E HN 0.558 nan 8.360 nan 0.000 0.538 146 D N -0.211 120.115 120.400 -0.125 0.000 2.407 146 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 146 D C 0.670 176.885 176.300 -0.142 0.000 1.083 146 D CA 0.006 53.944 54.000 -0.103 0.000 0.844 146 D CB 0.621 41.393 40.800 -0.048 0.000 0.967 146 D HN 0.113 nan 8.370 nan 0.000 0.506 147 L N 0.641 121.723 121.223 -0.234 0.000 2.482 147 L HA 0.013 4.353 4.340 -0.000 0.000 0.273 147 L C 1.466 178.213 176.870 -0.206 0.000 1.228 147 L CA -0.078 54.626 54.840 -0.227 0.000 0.827 147 L CB 1.131 42.984 42.059 -0.343 0.000 1.099 147 L HN -0.191 nan 8.230 nan 0.000 0.494 148 V N -1.061 118.764 119.914 -0.148 0.000 3.229 148 V HA 0.102 4.222 4.120 -0.000 0.000 0.239 148 V C 0.288 176.317 176.094 -0.107 0.000 1.390 148 V CA 0.198 62.425 62.300 -0.121 0.000 1.231 148 V CB 0.495 32.267 31.823 -0.084 0.000 1.025 148 V HN 0.569 nan 8.190 nan 0.000 0.461 149 K N 1.243 121.589 120.400 -0.091 0.000 2.205 149 K HA 0.382 4.702 4.320 -0.000 0.000 0.279 149 K C 1.046 177.599 176.600 -0.079 0.000 1.027 149 K CA -0.026 56.218 56.287 -0.071 0.000 0.932 149 K CB 1.399 33.870 32.500 -0.049 0.000 1.032 149 K HN 0.132 nan 8.250 nan 0.000 0.466 150 T N 2.100 116.612 114.554 -0.069 0.000 2.708 150 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 150 T C 1.643 176.324 174.700 -0.031 0.000 1.037 150 T CA 1.301 63.364 62.100 -0.062 0.000 1.146 150 T CB 0.081 68.922 68.868 -0.044 0.000 0.865 150 T HN 0.466 nan 8.240 nan 0.000 0.435 151 Q N 0.897 120.683 119.800 -0.022 0.000 2.152 151 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 151 Q C 2.268 178.261 176.000 -0.012 0.000 0.985 151 Q CA 1.416 57.212 55.803 -0.012 0.000 0.863 151 Q CB -0.310 28.419 28.738 -0.015 0.000 0.904 151 Q HN 0.673 nan 8.270 nan 0.000 0.422 152 E N -0.030 120.159 120.200 -0.019 0.000 2.077 152 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 152 E C 2.110 178.722 176.600 0.020 0.000 0.989 152 E CA 1.202 57.597 56.400 -0.008 0.000 0.800 152 E CB 0.070 29.755 29.700 -0.025 0.000 0.746 152 E HN 0.110 nan 8.360 nan 0.000 0.452 153 V N 0.871 120.794 119.914 0.015 0.000 2.594 153 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 153 V C 2.236 178.401 176.094 0.118 0.000 1.069 153 V CA 1.031 63.384 62.300 0.089 0.000 1.082 153 V CB -0.282 31.552 31.823 0.018 0.000 0.680 153 V HN 0.131 nan 8.190 nan 0.000 0.469 154 V N -0.299 119.656 119.914 0.067 0.000 2.261 154 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 154 V C 2.558 178.642 176.094 -0.017 0.000 1.047 154 V CA 2.369 64.700 62.300 0.052 0.000 1.015 154 V CB -0.767 31.050 31.823 -0.009 0.000 0.642 154 V HN 0.551 nan 8.190 nan 0.000 0.446 155 S N 0.246 115.933 115.700 -0.022 0.000 2.359 155 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 155 S C 1.955 176.566 174.600 0.019 0.000 1.038 155 S CA 2.054 60.240 58.200 -0.024 0.000 1.051 155 S CB -0.623 62.572 63.200 -0.007 0.000 0.944 155 S HN 0.464 nan 8.310 nan 0.000 0.433 156 L N 1.880 123.141 121.223 0.063 0.000 2.051 156 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 156 L C 1.916 178.834 176.870 0.080 0.000 1.076 156 L CA 1.729 56.624 54.840 0.091 0.000 0.758 156 L CB -0.749 41.404 42.059 0.157 0.000 0.890 156 L HN 0.328 nan 8.230 nan 0.000 0.433 157 L N -0.930 120.361 121.223 0.113 0.000 2.109 157 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 157 L C 2.495 179.428 176.870 0.104 0.000 1.086 157 L CA 1.330 56.250 54.840 0.134 0.000 0.760 157 L CB -0.546 41.665 42.059 0.254 0.000 0.910 157 L HN 0.362 nan 8.230 nan 0.000 0.437 158 E N 0.255 120.482 120.200 0.045 0.000 2.204 158 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 158 E C 2.206 178.821 176.600 0.024 0.000 0.989 158 E CA 0.950 57.359 56.400 0.015 0.000 0.824 158 E CB -0.093 29.546 29.700 -0.102 0.000 0.756 158 E HN 0.474 nan 8.360 nan 0.000 0.477 159 A N 0.811 123.643 122.820 0.021 0.000 2.066 159 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 159 A C 1.900 179.490 177.584 0.009 0.000 1.157 159 A CA 0.653 52.705 52.037 0.024 0.000 0.670 159 A CB -0.128 18.894 19.000 0.037 0.000 0.804 159 A HN 0.135 nan 8.150 nan 0.000 0.453 160 L N -0.584 120.632 121.223 -0.012 0.000 2.628 160 L HA 0.097 4.437 4.340 -0.000 0.000 0.229 160 L C -0.332 176.524 176.870 -0.024 0.000 1.137 160 L CA -0.028 54.763 54.840 -0.082 0.000 0.909 160 L CB -0.178 41.788 42.059 -0.155 0.000 1.137 160 L HN 0.315 nan 8.230 nan 0.000 0.470 161 D N -0.552 119.866 120.400 0.030 0.000 2.837 161 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 161 D C 0.927 177.290 176.300 0.105 0.000 1.152 161 D CA 0.645 54.682 54.000 0.062 0.000 0.736 161 D CB -1.291 39.534 40.800 0.041 0.000 1.084 161 D HN 0.189 nan 8.370 nan 0.000 0.429 162 V N -0.706 119.272 119.914 0.108 0.000 3.604 162 V HA -0.040 4.080 4.120 -0.000 0.000 0.277 162 V C 1.881 178.054 176.094 0.131 0.000 1.399 162 V CA 0.629 62.997 62.300 0.113 0.000 1.034 162 V CB 0.331 32.162 31.823 0.013 0.000 0.824 162 V HN 0.289 nan 8.190 nan 0.000 0.439 163 H N 1.459 120.568 119.070 0.065 0.000 2.422 163 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 163 H C 2.112 177.486 175.328 0.076 0.000 1.098 163 H CA 1.807 57.899 56.048 0.073 0.000 1.315 163 H CB 0.080 29.880 29.762 0.063 0.000 1.382 163 H HN 0.413 nan 8.280 nan 0.000 0.523 164 A N 0.234 123.100 122.820 0.076 0.000 1.997 164 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 164 A C 2.185 179.759 177.584 -0.017 0.000 1.172 164 A CA 2.111 54.164 52.037 0.027 0.000 0.645 164 A CB -0.749 18.299 19.000 0.080 0.000 0.813 164 A HN 0.641 nan 8.150 nan 0.000 0.454 165 D N -0.333 120.078 120.400 0.019 0.000 2.144 165 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 165 D C 1.646 177.927 176.300 -0.032 0.000 0.984 165 D CA 1.205 55.229 54.000 0.040 0.000 0.834 165 D CB -0.206 40.649 40.800 0.092 0.000 0.955 165 D HN 0.525 nan 8.370 nan 0.000 0.465 166 I N 0.214 120.703 120.570 -0.135 0.000 2.546 166 I HA -0.152 4.018 4.170 -0.000 0.000 0.255 166 I C 1.435 177.451 176.117 -0.169 0.000 1.163 166 I CA 0.649 61.853 61.300 -0.160 0.000 1.457 166 I CB -0.137 37.717 38.000 -0.243 0.000 1.092 166 I HN -0.034 nan 8.210 nan 0.000 0.434 167 D N 0.680 120.956 120.400 -0.207 0.000 2.178 167 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 167 D C 2.172 178.446 176.300 -0.043 0.000 0.974 167 D CA 0.842 54.783 54.000 -0.098 0.000 0.841 167 D CB -0.148 40.620 40.800 -0.053 0.000 0.953 167 D HN 0.240 nan 8.370 nan 0.000 0.478 168 R N 0.679 121.156 120.500 -0.038 0.000 2.073 168 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 168 R C 1.765 178.052 176.300 -0.021 0.000 1.134 168 R CA 1.481 57.569 56.100 -0.020 0.000 0.952 168 R CB -0.128 30.164 30.300 -0.013 0.000 0.850 168 R HN 0.050 nan 8.270 nan 0.000 0.433 169 A N 0.206 123.012 122.820 -0.023 0.000 2.235 169 A HA -0.043 4.277 4.320 -0.000 0.000 0.208 169 A C 0.609 178.187 177.584 -0.010 0.000 1.172 169 A CA 0.587 52.616 52.037 -0.014 0.000 0.786 169 A CB -0.078 18.919 19.000 -0.004 0.000 0.804 169 A HN 0.350 nan 8.150 nan 0.000 0.479 170 D N 1.067 121.458 120.400 -0.014 0.000 3.038 170 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 170 D C -0.521 175.778 176.300 -0.001 0.000 1.245 170 D CA 0.218 54.213 54.000 -0.008 0.000 0.871 170 D CB -0.416 40.380 40.800 -0.007 0.000 1.089 170 D HN 0.526 nan 8.370 nan 0.000 0.464 171 E N -0.172 120.030 120.200 0.002 0.000 2.334 171 E HA 0.160 4.510 4.350 -0.000 0.000 0.280 171 E C -0.504 176.112 176.600 0.027 0.000 0.899 171 E CA -0.648 55.760 56.400 0.014 0.000 0.813 171 E CB 1.193 30.901 29.700 0.014 0.000 1.318 171 E HN 0.154 nan 8.360 nan 0.000 0.399 172 T N 0.116 114.695 114.554 0.041 0.000 2.882 172 T HA 0.347 4.697 4.350 -0.000 0.000 0.287 172 T C 0.055 174.834 174.700 0.133 0.000 1.014 172 T CA -0.751 61.403 62.100 0.091 0.000 1.049 172 T CB 1.658 70.585 68.868 0.099 0.000 1.001 172 T HN 0.296 nan 8.240 nan 0.000 0.525 173 K N 1.639 122.126 120.400 0.145 0.000 2.292 173 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 173 K C -1.010 175.635 176.600 0.075 0.000 0.940 173 K CA -0.889 55.452 56.287 0.089 0.000 0.811 173 K CB 1.170 33.696 32.500 0.044 0.000 1.120 173 K HN 0.695 nan 8.250 nan 0.000 0.428 174 I N 5.369 125.934 120.570 -0.007 0.000 2.287 174 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 174 I C 0.078 176.125 176.117 -0.116 0.000 1.069 174 I CA -0.496 60.703 61.300 -0.168 0.000 1.237 174 I CB 0.826 38.715 38.000 -0.185 0.000 1.418 174 I HN 0.515 nan 8.210 nan 0.000 0.481 175 K N 4.302 124.633 120.400 -0.115 0.000 2.494 175 K HA 0.229 4.549 4.320 -0.000 0.000 0.273 175 K C 0.275 176.831 176.600 -0.073 0.000 0.970 175 K CA -0.205 56.038 56.287 -0.074 0.000 0.963 175 K CB 0.481 32.943 32.500 -0.063 0.000 0.913 175 K HN 0.645 nan 8.250 nan 0.000 0.502 176 A N 1.557 124.348 122.820 -0.049 0.000 2.327 176 A HA 0.651 4.971 4.320 -0.000 0.000 0.283 176 A C 0.389 177.949 177.584 -0.041 0.000 1.127 176 A CA 0.351 52.363 52.037 -0.042 0.000 0.810 176 A CB 0.403 19.385 19.000 -0.030 0.000 1.066 176 A HN 0.817 nan 8.150 nan 0.000 0.492 177 G N 0.576 109.352 108.800 -0.040 0.000 2.619 177 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 177 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 177 G C 0.099 174.973 174.900 -0.042 0.000 1.256 177 G CA -0.031 45.047 45.100 -0.036 0.000 0.826 177 G HN 0.795 nan 8.290 nan 0.000 0.619 178 Q N 0.087 119.866 119.800 -0.036 0.000 2.541 178 Q HA 0.014 4.354 4.340 -0.000 0.000 0.215 178 Q C 2.586 178.561 176.000 -0.041 0.000 0.977 178 Q CA 1.093 56.874 55.803 -0.037 0.000 0.934 178 Q CB -0.175 28.544 28.738 -0.030 0.000 0.988 178 Q HN 0.989 nan 8.270 nan 0.000 0.521 179 G N 0.900 109.674 108.800 -0.044 0.000 2.469 179 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 179 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 179 G C 1.384 176.256 174.900 -0.046 0.000 1.136 179 G CA 1.133 46.206 45.100 -0.044 0.000 0.759 179 G HN 0.440 nan 8.290 nan 0.000 0.562 180 S N 1.195 116.858 115.700 -0.060 0.000 2.389 180 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 180 S C 2.520 177.090 174.600 -0.049 0.000 1.052 180 S CA 1.989 60.145 58.200 -0.074 0.000 1.053 180 S CB -0.505 62.640 63.200 -0.092 0.000 0.886 180 S HN 0.738 nan 8.310 nan 0.000 0.456 181 A N 0.579 123.375 122.820 -0.040 0.000 2.209 181 A HA 0.186 4.506 4.320 -0.000 0.000 0.212 181 A C 1.922 179.492 177.584 -0.023 0.000 1.158 181 A CA 0.480 52.500 52.037 -0.028 0.000 0.742 181 A CB -0.244 18.741 19.000 -0.026 0.000 0.790 181 A HN 0.670 nan 8.150 nan 0.000 0.472 182 R N -1.603 118.881 120.500 -0.026 0.000 2.577 182 R HA 0.312 4.652 4.340 -0.000 0.000 0.344 182 R C 0.935 177.227 176.300 -0.014 0.000 1.037 182 R CA 0.422 56.508 56.100 -0.023 0.000 1.102 182 R CB 0.344 30.624 30.300 -0.034 0.000 1.313 182 R HN 0.541 nan 8.270 nan 0.000 0.561 183 G N 2.030 110.826 108.800 -0.007 0.000 2.157 183 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 183 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 183 G C 0.417 175.329 174.900 0.020 0.000 0.982 183 G CA -0.303 44.804 45.100 0.011 0.000 0.650 183 G HN 0.323 nan 8.290 nan 0.000 0.527 184 R N 0.141 120.639 120.500 -0.002 0.000 3.039 184 R HA 0.328 4.668 4.340 -0.000 0.000 0.336 184 R C 1.644 177.926 176.300 -0.030 0.000 1.258 184 R CA 0.085 56.186 56.100 0.001 0.000 1.125 184 R CB 0.386 30.679 30.300 -0.012 0.000 1.427 184 R HN 0.356 nan 8.270 nan 0.000 0.588 185 K N 0.529 120.893 120.400 -0.059 0.000 2.026 185 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 185 K C -0.115 176.292 176.600 -0.322 0.000 1.048 185 K CA 1.416 57.561 56.287 -0.237 0.000 0.929 185 K CB 0.152 32.430 32.500 -0.371 0.000 0.713 185 K HN 0.095 nan 8.250 nan 0.000 0.439 186 Y N -0.353 119.943 120.300 -0.007 0.000 2.519 186 Y HA 0.360 4.910 4.550 -0.000 0.000 0.324 186 Y C -0.043 175.853 175.900 -0.007 0.000 1.214 186 Y CA -0.868 57.229 58.100 -0.006 0.000 1.260 186 Y CB 1.335 39.793 38.460 -0.004 0.000 1.311 186 Y HN 0.067 nan 8.280 nan 0.000 0.505 187 R N 0.579 121.192 120.500 0.189 0.000 2.687 187 R HA 0.647 4.987 4.340 -0.000 0.000 0.265 187 R C -1.999 174.348 176.300 0.079 0.000 1.048 187 R CA -1.025 55.132 56.100 0.095 0.000 0.884 187 R CB 1.507 31.836 30.300 0.050 0.000 1.258 187 R HN 0.839 nan 8.270 nan 0.000 0.469 188 R N 1.236 121.763 120.500 0.045 0.000 2.739 188 R HA 0.655 4.995 4.340 -0.000 0.000 0.271 188 R C -2.725 173.580 176.300 0.009 0.000 1.010 188 R CA -2.040 54.076 56.100 0.028 0.000 0.897 188 R CB 1.494 31.808 30.300 0.022 0.000 1.236 188 R HN 0.512 nan 8.270 nan 0.000 0.466 189 P HA 0.090 nan 4.420 nan 0.000 0.268 189 P C -0.965 176.322 177.300 -0.021 0.000 1.208 189 P CA -0.104 62.980 63.100 -0.027 0.000 0.777 189 P CB 0.671 32.347 31.700 -0.040 0.000 0.875 190 A N 1.736 124.535 122.820 -0.035 0.000 2.309 190 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 190 A C 0.815 178.410 177.584 0.018 0.000 1.165 190 A CA 0.114 52.151 52.037 -0.000 0.000 0.821 190 A CB 0.142 19.147 19.000 0.009 0.000 1.102 190 A HN 0.594 nan 8.150 nan 0.000 0.500 191 S N 2.691 118.435 115.700 0.073 0.000 4.337 191 S HA 0.593 5.063 4.470 -0.000 0.000 0.207 191 S C 0.242 174.902 174.600 0.099 0.000 1.031 191 S CA -0.441 57.834 58.200 0.125 0.000 1.792 191 S CB -0.538 62.704 63.200 0.070 0.000 0.767 191 S HN 0.563 nan 8.310 nan 0.000 0.736 192 I N 2.217 122.765 120.570 -0.037 0.000 2.474 192 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 192 I C -0.673 175.258 176.117 -0.310 0.000 1.048 192 I CA -0.523 60.596 61.300 -0.301 0.000 1.383 192 I CB 1.044 38.712 38.000 -0.553 0.000 1.412 192 I HN 0.399 nan 8.210 nan 0.000 0.531 193 L N 7.533 128.516 121.223 -0.400 0.000 2.282 193 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 193 L C -1.262 175.342 176.870 -0.442 0.000 1.033 193 L CA 0.224 54.906 54.840 -0.263 0.000 0.807 193 L CB 0.614 42.540 42.059 -0.222 0.000 1.209 193 L HN 0.231 nan 8.230 nan 0.000 0.423 194 F N 5.231 125.111 119.950 -0.117 0.000 2.361 194 F HA 0.489 5.016 4.527 -0.000 0.000 0.364 194 F C -0.095 175.627 175.800 -0.129 0.000 1.117 194 F CA -0.706 57.225 58.000 -0.115 0.000 1.071 194 F CB 1.537 40.565 39.000 0.047 0.000 1.188 194 F HN 0.122 nan 8.300 nan 0.000 0.464 195 V N 3.268 123.099 119.914 -0.139 0.000 2.370 195 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 195 V C 0.265 176.370 176.094 0.018 0.000 1.029 195 V CA -0.565 61.646 62.300 -0.148 0.000 0.870 195 V CB 1.055 32.598 31.823 -0.466 0.000 0.984 195 V HN 0.894 nan 8.190 nan 0.000 0.451 196 T N 1.097 115.709 114.554 0.097 0.000 2.797 196 T HA 0.471 4.821 4.350 -0.000 0.000 0.267 196 T C 0.821 175.587 174.700 0.111 0.000 0.986 196 T CA 0.186 62.376 62.100 0.150 0.000 0.999 196 T CB 1.838 70.815 68.868 0.181 0.000 1.508 196 T HN 0.420 nan 8.240 nan 0.000 0.595 197 S N -1.373 114.390 115.700 0.106 0.000 2.830 197 S HA 0.141 4.611 4.470 -0.000 0.000 0.249 197 S C 1.112 175.749 174.600 0.062 0.000 1.084 197 S CA 0.117 58.368 58.200 0.084 0.000 0.852 197 S CB -0.249 63.004 63.200 0.089 0.000 0.802 197 S HN 0.653 nan 8.310 nan 0.000 0.481 198 D N 1.367 121.801 120.400 0.056 0.000 2.144 198 D HA 0.178 4.818 4.640 -0.000 0.000 0.207 198 D C 0.187 176.504 176.300 0.029 0.000 0.970 198 D CA 0.975 54.998 54.000 0.037 0.000 0.853 198 D CB 0.234 41.051 40.800 0.029 0.000 1.007 198 D HN 0.575 nan 8.370 nan 0.000 0.469 199 E N -0.417 119.800 120.200 0.028 0.000 2.412 199 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 199 E C -2.793 173.821 176.600 0.022 0.000 0.984 199 E CA -1.875 54.535 56.400 0.018 0.000 0.788 199 E CB 2.277 31.978 29.700 0.002 0.000 1.277 199 E HN -0.216 nan 8.360 nan 0.000 0.455 200 P HA -0.065 nan 4.420 nan 0.000 0.266 200 P C -0.379 176.918 177.300 -0.004 0.000 1.195 200 P CA 0.033 63.148 63.100 0.024 0.000 0.768 200 P CB 0.506 32.216 31.700 0.016 0.000 0.838 201 S N 2.179 117.880 115.700 0.003 0.000 2.519 201 S HA 0.003 4.473 4.470 -0.000 0.000 0.320 201 S C 1.147 175.667 174.600 -0.134 0.000 1.179 201 S CA 0.014 58.153 58.200 -0.102 0.000 1.173 201 S CB -0.962 62.166 63.200 -0.120 0.000 1.224 201 S HN 0.380 nan 8.310 nan 0.000 0.542 202 T N 5.055 119.533 114.554 -0.127 0.000 2.833 202 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 202 T C 2.117 176.732 174.700 -0.141 0.000 1.054 202 T CA 1.426 63.461 62.100 -0.108 0.000 1.135 202 T CB -0.398 68.416 68.868 -0.090 0.000 0.869 202 T HN 0.794 nan 8.240 nan 0.000 0.466 203 A N 0.972 123.669 122.820 -0.205 0.000 1.969 203 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 203 A C 2.429 179.873 177.584 -0.232 0.000 1.169 203 A CA 1.606 53.508 52.037 -0.223 0.000 0.635 203 A CB -0.601 18.216 19.000 -0.304 0.000 0.810 203 A HN 0.523 nan 8.150 nan 0.000 0.445 204 A N -0.038 122.596 122.820 -0.309 0.000 2.140 204 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 204 A C 2.015 179.459 177.584 -0.234 0.000 1.181 204 A CA 0.723 52.524 52.037 -0.394 0.000 0.824 204 A CB -0.317 18.095 19.000 -0.980 0.000 0.879 204 A HN 0.618 nan 8.150 nan 0.000 0.480 205 R N 0.468 120.879 120.500 -0.149 0.000 2.140 205 R HA -0.240 4.100 4.340 -0.000 0.000 0.250 205 R C 1.417 177.704 176.300 -0.022 0.000 1.150 205 R CA 2.209 58.280 56.100 -0.049 0.000 0.966 205 R CB -0.802 29.477 30.300 -0.035 0.000 0.869 205 R HN 0.375 nan 8.270 nan 0.000 0.445 206 N N 0.264 118.941 118.700 -0.038 0.000 2.550 206 N HA 0.053 4.793 4.740 -0.000 0.000 0.186 206 N C -0.138 175.372 175.510 0.001 0.000 1.110 206 N CA 0.120 53.159 53.050 -0.018 0.000 0.912 206 N CB 0.007 38.479 38.487 -0.026 0.000 0.968 206 N HN 0.193 nan 8.380 nan 0.000 0.448 207 L N 1.107 122.336 121.223 0.011 0.000 2.490 207 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 207 L C 0.607 177.513 176.870 0.059 0.000 1.201 207 L CA -0.700 54.171 54.840 0.052 0.000 0.869 207 L CB 0.230 42.350 42.059 0.101 0.000 1.123 207 L HN 0.105 nan 8.230 nan 0.000 0.484 208 A N 3.395 126.240 122.820 0.041 0.000 2.563 208 A HA 0.298 4.618 4.320 -0.000 0.000 0.256 208 A C 1.404 179.010 177.584 0.037 0.000 1.056 208 A CA 0.717 52.769 52.037 0.025 0.000 0.775 208 A CB -0.671 18.333 19.000 0.007 0.000 0.973 208 A HN 1.193 nan 8.150 nan 0.000 0.516 209 G N 1.372 110.193 108.800 0.035 0.000 2.245 209 G HA2 0.068 4.028 3.960 -0.000 0.000 0.264 209 G HA3 0.068 4.028 3.960 -0.000 0.000 0.264 209 G C 0.749 175.692 174.900 0.071 0.000 0.985 209 G CA 0.746 45.870 45.100 0.041 0.000 0.625 209 G HN 2.290 nan 8.290 nan 0.000 0.536 210 A N -0.164 122.722 122.820 0.111 0.000 2.425 210 A HA 0.534 4.854 4.320 -0.000 0.000 0.242 210 A C 0.083 177.753 177.584 0.144 0.000 1.077 210 A CA 0.748 52.899 52.037 0.189 0.000 0.781 210 A CB 0.362 19.550 19.000 0.314 0.000 1.020 210 A HN 0.310 nan 8.150 nan 0.000 0.494 211 D N -0.205 120.297 120.400 0.169 0.000 2.879 211 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 211 D C -0.918 175.482 176.300 0.166 0.000 1.171 211 D CA -0.036 54.031 54.000 0.112 0.000 0.868 211 D CB 2.083 42.915 40.800 0.053 0.000 1.598 211 D HN 0.544 nan 8.370 nan 0.000 0.497 212 V N -1.012 118.975 119.914 0.122 0.000 2.667 212 V HA 1.034 5.154 4.120 -0.000 0.000 0.308 212 V C -0.428 175.705 176.094 0.065 0.000 1.048 212 V CA -0.480 61.900 62.300 0.133 0.000 0.928 212 V CB 1.388 33.266 31.823 0.092 0.000 1.004 212 V HN 0.724 nan 8.190 nan 0.000 0.444 213 A N 2.422 125.273 122.820 0.052 0.000 2.588 213 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 213 A C -0.410 177.185 177.584 0.020 0.000 1.136 213 A CA -0.578 51.469 52.037 0.017 0.000 0.681 213 A CB 1.668 20.658 19.000 -0.017 0.000 1.282 213 A HN 0.950 nan 8.150 nan 0.000 0.421 214 T N 0.395 114.958 114.554 0.016 0.000 2.863 214 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 214 T C 1.329 176.047 174.700 0.030 0.000 1.009 214 T CA 0.366 62.484 62.100 0.030 0.000 0.989 214 T CB 1.561 70.449 68.868 0.033 0.000 1.004 214 T HN 1.410 nan 8.240 nan 0.000 0.455 215 A N 2.254 125.108 122.820 0.056 0.000 1.948 215 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 215 A C 2.367 179.990 177.584 0.066 0.000 1.177 215 A CA 2.431 54.519 52.037 0.084 0.000 0.636 215 A CB -0.914 18.165 19.000 0.131 0.000 0.815 215 A HN 0.890 nan 8.150 nan 0.000 0.449 216 S N 0.040 115.771 115.700 0.051 0.000 2.447 216 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 216 S C 1.214 175.831 174.600 0.029 0.000 1.006 216 S CA 1.245 59.469 58.200 0.040 0.000 0.957 216 S CB -0.263 62.957 63.200 0.034 0.000 0.773 216 S HN 0.867 nan 8.310 nan 0.000 0.507 217 E N 0.100 120.315 120.200 0.024 0.000 2.789 217 E HA 0.339 4.689 4.350 -0.000 0.000 0.217 217 E C -0.055 176.550 176.600 0.009 0.000 0.970 217 E CA -0.424 55.985 56.400 0.015 0.000 1.201 217 E CB 0.266 29.974 29.700 0.013 0.000 1.069 217 E HN 0.229 nan 8.360 nan 0.000 0.499 218 V N 2.892 122.811 119.914 0.007 0.000 2.617 218 V HA 0.060 4.180 4.120 -0.000 0.000 0.304 218 V C -0.444 175.646 176.094 -0.008 0.000 1.040 218 V CA 0.302 62.597 62.300 -0.009 0.000 1.149 218 V CB 0.002 31.808 31.823 -0.028 0.000 0.914 218 V HN 0.557 nan 8.190 nan 0.000 0.487 219 N N 3.516 122.209 118.700 -0.012 0.000 2.813 219 N HA 0.432 5.172 4.740 -0.000 0.000 0.320 219 N C 0.656 176.156 175.510 -0.015 0.000 1.315 219 N CA -0.071 52.972 53.050 -0.011 0.000 0.871 219 N CB 0.570 39.054 38.487 -0.006 0.000 1.241 219 N HN 0.412 nan 8.380 nan 0.000 0.602 220 T N -0.466 114.080 114.554 -0.013 0.000 2.788 220 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 220 T C 1.114 175.807 174.700 -0.011 0.000 1.044 220 T CA 1.401 63.493 62.100 -0.014 0.000 1.139 220 T CB -0.345 68.517 68.868 -0.011 0.000 0.867 220 T HN 0.486 nan 8.240 nan 0.000 0.454 221 E N 1.270 121.466 120.200 -0.008 0.000 2.051 221 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 221 E C 2.097 178.693 176.600 -0.007 0.000 0.991 221 E CA 1.548 57.945 56.400 -0.004 0.000 0.799 221 E CB -0.223 29.476 29.700 -0.001 0.000 0.748 221 E HN 0.674 nan 8.360 nan 0.000 0.449 222 D N 0.818 121.210 120.400 -0.013 0.000 2.144 222 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 222 D C 1.794 178.072 176.300 -0.036 0.000 0.978 222 D CA 0.600 54.587 54.000 -0.023 0.000 0.833 222 D CB -0.328 40.453 40.800 -0.032 0.000 0.961 222 D HN 0.055 nan 8.370 nan 0.000 0.470 223 L N 0.077 121.278 121.223 -0.035 0.000 2.109 223 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 223 L C 1.144 178.004 176.870 -0.017 0.000 1.086 223 L CA 0.877 55.696 54.840 -0.035 0.000 0.760 223 L CB -0.781 41.262 42.059 -0.028 0.000 0.910 223 L HN 0.151 nan 8.230 nan 0.000 0.437 224 A N 0.047 122.863 122.820 -0.007 0.000 3.216 224 A HA 0.500 4.820 4.320 -0.000 0.000 0.321 224 A C -2.456 175.133 177.584 0.009 0.000 1.042 224 A CA -1.087 50.954 52.037 0.006 0.000 0.838 224 A CB -0.234 18.767 19.000 0.001 0.000 1.136 224 A HN -0.044 nan 8.150 nan 0.000 0.483 225 P HA 0.105 nan 4.420 nan 0.000 0.262 225 P C 1.102 178.406 177.300 0.007 0.000 1.182 225 P CA 2.063 65.170 63.100 0.011 0.000 0.761 225 P CB 0.682 32.392 31.700 0.017 0.000 0.795 226 G N 2.819 111.621 108.800 0.003 0.000 2.166 226 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 226 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 226 G C 0.897 175.798 174.900 0.002 0.000 0.986 226 G CA 0.507 45.608 45.100 0.001 0.000 0.683 226 G HN 1.054 nan 8.290 nan 0.000 0.527 227 G N -1.648 107.154 108.800 0.003 0.000 2.179 227 G HA2 0.174 4.134 3.960 -0.000 0.000 0.260 227 G HA3 0.174 4.134 3.960 -0.000 0.000 0.260 227 G C 0.715 175.618 174.900 0.005 0.000 0.977 227 G CA 1.221 46.323 45.100 0.002 0.000 0.641 227 G HN 2.319 nan 8.290 nan 0.000 0.533 228 A N 1.184 124.008 122.820 0.008 0.000 2.302 228 A HA 0.734 5.054 4.320 -0.000 0.000 0.295 228 A C -1.563 176.034 177.584 0.021 0.000 1.235 228 A CA -0.979 51.066 52.037 0.013 0.000 0.876 228 A CB 0.708 19.714 19.000 0.011 0.000 1.133 228 A HN 0.199 nan 8.150 nan 0.000 0.533 229 P HA 0.419 nan 4.420 nan 0.000 0.274 229 P C 0.658 177.980 177.300 0.037 0.000 1.256 229 P CA 0.951 64.063 63.100 0.021 0.000 0.795 229 P CB 0.637 32.344 31.700 0.013 0.000 1.038 230 G N -0.126 108.690 108.800 0.026 0.000 2.341 230 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.278 230 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.278 230 G C -0.112 174.794 174.900 0.011 0.000 1.111 230 G CA -0.484 44.630 45.100 0.024 0.000 0.982 230 G HN 0.688 nan 8.290 nan 0.000 0.502 231 R N 0.076 120.555 120.500 -0.035 0.000 2.308 231 R HA 0.487 4.827 4.340 -0.000 0.000 0.305 231 R C 0.641 176.662 176.300 -0.465 0.000 1.053 231 R CA -1.031 54.985 56.100 -0.140 0.000 0.957 231 R CB 0.381 30.649 30.300 -0.054 0.000 1.022 231 R HN 0.389 nan 8.270 nan 0.000 0.461 232 L N 5.042 125.604 121.223 -1.101 0.000 2.638 232 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 232 L C -0.839 175.680 176.870 -0.584 0.000 1.147 232 L CA 1.211 55.518 54.840 -0.887 0.000 0.941 232 L CB 0.257 41.658 42.059 -1.097 0.000 1.251 232 L HN 0.682 nan 8.230 nan 0.000 0.479 233 T N 3.564 117.883 114.554 -0.390 0.000 2.938 233 T HA 0.685 5.034 4.350 -0.000 0.000 0.285 233 T C -0.747 173.767 174.700 -0.309 0.000 1.028 233 T CA -0.449 61.440 62.100 -0.352 0.000 1.005 233 T CB 2.037 70.784 68.868 -0.201 0.000 1.157 233 T HN 0.495 nan 8.240 nan 0.000 0.550 234 V N 1.683 121.375 119.914 -0.370 0.000 2.559 234 V HA 0.591 4.711 4.120 -0.000 0.000 0.289 234 V C -1.737 174.248 176.094 -0.180 0.000 1.036 234 V CA -0.773 61.379 62.300 -0.247 0.000 0.887 234 V CB -0.023 31.548 31.823 -0.419 0.000 1.022 234 V HN 0.706 nan 8.190 nan 0.000 0.442 235 F N 3.091 122.969 119.950 -0.120 0.000 2.291 235 F HA 0.741 5.268 4.527 0.000 0.000 0.305 235 F C 1.091 176.862 175.800 -0.049 0.000 1.171 235 F CA -0.282 57.692 58.000 -0.044 0.000 1.090 235 F CB 1.369 40.370 39.000 0.003 0.000 1.436 235 F HN 0.451 nan 8.300 nan 0.000 0.509 236 T N -0.200 114.496 114.554 0.238 0.000 2.856 236 T HA 0.208 4.558 4.350 -0.000 0.000 0.283 236 T C 0.742 175.531 174.700 0.149 0.000 1.008 236 T CA -0.425 61.770 62.100 0.158 0.000 0.997 236 T CB 1.521 70.495 68.868 0.178 0.000 0.992 236 T HN 0.626 nan 8.240 nan 0.000 0.454 237 E N 2.468 122.731 120.200 0.106 0.000 2.132 237 E HA -0.199 4.151 4.350 -0.000 0.000 0.218 237 E C 1.922 178.567 176.600 0.075 0.000 1.058 237 E CA 2.724 59.166 56.400 0.071 0.000 0.882 237 E CB -0.548 29.189 29.700 0.061 0.000 0.774 237 E HN 0.536 nan 8.360 nan 0.000 0.467 238 S N -0.211 115.543 115.700 0.090 0.000 2.402 238 S HA -0.010 4.460 4.470 -0.000 0.000 0.229 238 S C 1.935 176.605 174.600 0.117 0.000 1.021 238 S CA 0.822 59.074 58.200 0.087 0.000 0.974 238 S CB -0.470 62.778 63.200 0.080 0.000 0.800 238 S HN 0.554 nan 8.310 nan 0.000 0.484 239 A N 1.890 124.806 122.820 0.160 0.000 1.865 239 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 239 A C 2.082 179.840 177.584 0.290 0.000 1.191 239 A CA 1.282 53.455 52.037 0.228 0.000 0.623 239 A CB -0.980 18.179 19.000 0.265 0.000 0.826 239 A HN 0.450 nan 8.150 nan 0.000 0.444 240 L N -0.920 120.455 121.223 0.254 0.000 2.089 240 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 240 L C 2.921 179.833 176.870 0.070 0.000 1.079 240 L CA 1.445 56.329 54.840 0.074 0.000 0.758 240 L CB -0.390 41.608 42.059 -0.101 0.000 0.891 240 L HN 0.495 nan 8.230 nan 0.000 0.433 241 A N -0.665 122.200 122.820 0.074 0.000 1.855 241 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 241 A C 2.068 179.702 177.584 0.083 0.000 1.191 241 A CA 1.520 53.593 52.037 0.060 0.000 0.613 241 A CB -0.502 18.526 19.000 0.047 0.000 0.829 241 A HN 0.466 nan 8.150 nan 0.000 0.442 242 E N -0.371 119.890 120.200 0.100 0.000 2.058 242 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 242 E C 1.986 178.650 176.600 0.106 0.000 0.997 242 E CA 1.332 57.788 56.400 0.094 0.000 0.801 242 E CB -0.323 29.434 29.700 0.096 0.000 0.746 242 E HN 0.323 nan 8.360 nan 0.000 0.450 243 V N 1.441 121.451 119.914 0.159 0.000 2.370 243 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 243 V C 2.347 178.504 176.094 0.105 0.000 1.068 243 V CA 1.945 64.345 62.300 0.167 0.000 1.061 243 V CB -0.771 31.239 31.823 0.312 0.000 0.656 243 V HN 0.369 nan 8.190 nan 0.000 0.455 244 A N -0.517 122.376 122.820 0.121 0.000 1.948 244 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 244 A C 2.018 179.631 177.584 0.049 0.000 1.177 244 A CA 2.145 54.237 52.037 0.093 0.000 0.636 244 A CB -0.443 18.609 19.000 0.086 0.000 0.815 244 A HN 0.705 nan 8.150 nan 0.000 0.449 245 E N -0.708 119.519 120.200 0.045 0.000 2.489 245 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 245 E C 0.534 177.147 176.600 0.021 0.000 1.057 245 E CA -0.423 55.995 56.400 0.029 0.000 0.866 245 E CB 0.200 29.918 29.700 0.030 0.000 0.916 245 E HN 0.378 nan 8.360 nan 0.000 0.500 246 R N 0.000 120.512 120.500 0.020 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.106 56.100 0.010 0.000 0.921 246 R CB 0.000 30.307 30.300 0.012 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535