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 2e89_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNPESRVIRK VLALQNDEKI FSGERRVLIA FSGGVDSVVL TDVLLKLKNY DATA SEQUENCE FSLKEVALAH FNHMLRESAE RDEEFCKEFA KERNMKIFVG KEDVRAFAKE DATA SEQUENCE NRMSLEEAGR FLRYKFLKEI LESEGFDCIA TAHHLNDLLE TSLLFFTRGT DATA SEQUENCE GLDGLIGFLP KEEVIRRPLY YVKRSEIEEY AKFKGLRWVE DETNYEVSIP DATA SEQUENCE RNRIRHRVIP ELKRINENLE DTFLKMVKVL RAEREFLEEE AQKLYKEVKK DATA SEQUENCE GNcLDVKKLK EKPLALQRRV IRKFIGEKDY EKVELVRSLL EKGGEVNLGK DATA SEQUENCE GKVLKRKERW LcF 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 N N 4.645 123.242 118.700 -0.171 0.000 2.447 2 N HA 0.660 5.401 4.740 0.002 0.000 0.271 2 N C -2.610 172.718 175.510 -0.303 0.000 1.226 2 N CA -1.215 51.653 53.050 -0.303 0.000 0.980 2 N CB 0.343 38.504 38.487 -0.544 0.000 1.206 2 N HN 0.165 nan 8.380 nan 0.000 0.558 3 P HA -0.205 nan 4.420 nan 0.000 0.214 3 P C 1.020 178.263 177.300 -0.094 0.000 1.163 3 P CA 1.530 64.519 63.100 -0.184 0.000 0.889 3 P CB 0.092 31.721 31.700 -0.119 0.000 0.790 4 E N -0.012 120.004 120.200 -0.308 0.000 2.038 4 E HA -0.200 4.152 4.350 0.002 0.000 0.195 4 E C 1.913 178.574 176.600 0.101 0.000 1.000 4 E CA 2.143 58.491 56.400 -0.088 0.000 0.803 4 E CB -0.421 29.154 29.700 -0.209 0.000 0.750 4 E HN 0.211 nan 8.360 nan 0.000 0.448 5 S N 0.198 115.865 115.700 -0.054 0.000 2.469 5 S HA -0.164 4.308 4.470 0.002 0.000 0.238 5 S C 1.932 176.541 174.600 0.014 0.000 0.998 5 S CA 0.994 59.185 58.200 -0.015 0.000 0.957 5 S CB -0.251 62.910 63.200 -0.064 0.000 0.764 5 S HN 0.245 nan 8.310 nan 0.000 0.514 6 R N 1.013 121.523 120.500 0.017 0.000 2.066 6 R HA -0.010 4.331 4.340 0.002 0.000 0.232 6 R C 2.018 178.360 176.300 0.071 0.000 1.131 6 R CA 1.620 57.739 56.100 0.032 0.000 0.955 6 R CB -0.593 29.721 30.300 0.023 0.000 0.851 6 R HN 0.352 nan 8.270 nan 0.000 0.432 7 V N 1.402 121.387 119.914 0.118 0.000 2.270 7 V HA -0.253 3.868 4.120 0.002 0.000 0.245 7 V C 2.390 178.541 176.094 0.095 0.000 1.043 7 V CA 1.524 63.877 62.300 0.089 0.000 1.014 7 V CB -0.444 31.383 31.823 0.006 0.000 0.645 7 V HN 0.325 nan 8.190 nan 0.000 0.447 8 I N 0.381 121.020 120.570 0.114 0.000 2.185 8 I HA -0.297 3.874 4.170 0.002 0.000 0.246 8 I C 2.588 178.745 176.117 0.065 0.000 1.088 8 I CA 2.022 63.371 61.300 0.083 0.000 1.347 8 I CB -1.340 36.694 38.000 0.057 0.000 1.041 8 I HN 0.394 nan 8.210 nan 0.000 0.415 9 R N 1.352 121.888 120.500 0.060 0.000 2.081 9 R HA -0.162 4.179 4.340 0.002 0.000 0.235 9 R C 2.243 178.613 176.300 0.115 0.000 1.131 9 R CA 1.372 57.509 56.100 0.062 0.000 0.960 9 R CB -0.030 30.294 30.300 0.040 0.000 0.856 9 R HN 0.306 nan 8.270 nan 0.000 0.436 10 K N -0.021 120.462 120.400 0.139 0.000 2.148 10 K HA -0.057 4.265 4.320 0.002 0.000 0.204 10 K C 2.010 178.792 176.600 0.304 0.000 1.050 10 K CA 1.329 57.754 56.287 0.230 0.000 0.942 10 K CB 0.117 32.746 32.500 0.214 0.000 0.724 10 K HN 0.088 nan 8.250 nan 0.000 0.446 11 V N 1.443 121.491 119.914 0.224 0.000 2.323 11 V HA -0.212 3.909 4.120 0.002 0.000 0.244 11 V C 2.182 178.451 176.094 0.291 0.000 1.041 11 V CA 1.251 63.698 62.300 0.246 0.000 1.025 11 V CB -0.386 31.580 31.823 0.239 0.000 0.656 11 V HN 0.145 nan 8.190 nan 0.000 0.451 12 L N 0.781 122.147 121.223 0.239 0.000 2.042 12 L HA -0.140 4.201 4.340 0.002 0.000 0.210 12 L C 2.671 179.698 176.870 0.261 0.000 1.076 12 L CA 2.304 57.293 54.840 0.247 0.000 0.749 12 L CB -1.666 40.458 42.059 0.109 0.000 0.893 12 L HN 0.322 nan 8.230 nan 0.000 0.432 13 A N -0.980 121.991 122.820 0.251 0.000 1.908 13 A HA -0.195 4.126 4.320 0.002 0.000 0.218 13 A C 2.308 180.122 177.584 0.384 0.000 1.181 13 A CA 1.552 53.758 52.037 0.281 0.000 0.627 13 A CB -0.765 18.385 19.000 0.250 0.000 0.818 13 A HN 0.360 nan 8.150 nan 0.000 0.445 14 L N -0.592 120.861 121.223 0.382 0.000 2.046 14 L HA -0.203 4.138 4.340 0.002 0.000 0.208 14 L C 2.680 179.589 176.870 0.066 0.000 1.077 14 L CA 2.665 57.552 54.840 0.078 0.000 0.747 14 L CB -0.769 41.199 42.059 -0.152 0.000 0.896 14 L HN 0.606 nan 8.230 nan 0.000 0.432 15 Q N 0.432 120.340 119.800 0.181 0.000 2.084 15 Q HA -0.256 4.085 4.340 0.002 0.000 0.202 15 Q C 1.850 177.947 176.000 0.162 0.000 0.978 15 Q CA 2.415 58.339 55.803 0.202 0.000 0.844 15 Q CB -0.260 28.779 28.738 0.502 0.000 0.898 15 Q HN 0.456 nan 8.270 nan 0.000 0.426 16 N N -0.270 118.545 118.700 0.191 0.000 2.106 16 N HA -0.113 4.629 4.740 0.002 0.000 0.188 16 N C 0.924 176.496 175.510 0.103 0.000 1.029 16 N CA 1.567 54.705 53.050 0.147 0.000 0.848 16 N CB -0.127 38.452 38.487 0.153 0.000 1.007 16 N HN 0.274 nan 8.380 nan 0.000 0.423 17 D N -0.032 120.441 120.400 0.122 0.000 2.219 17 D HA -0.077 4.564 4.640 0.002 0.000 0.205 17 D C 0.820 177.134 176.300 0.023 0.000 0.970 17 D CA 0.972 55.030 54.000 0.097 0.000 0.851 17 D CB 0.023 40.936 40.800 0.188 0.000 0.943 17 D HN 0.451 nan 8.370 nan 0.000 0.488 18 E N -0.241 119.943 120.200 -0.025 0.000 2.601 18 E HA 0.087 4.438 4.350 0.002 0.000 0.219 18 E C -0.224 176.316 176.600 -0.099 0.000 0.964 18 E CA -0.229 56.114 56.400 -0.095 0.000 1.050 18 E CB 0.905 30.485 29.700 -0.199 0.000 1.068 18 E HN 0.135 nan 8.360 nan 0.000 0.496 19 K N 1.523 121.889 120.400 -0.057 0.000 3.974 19 K HA -0.160 4.162 4.320 0.002 0.000 0.280 19 K C 0.801 177.301 176.600 -0.167 0.000 0.949 19 K CA -0.129 56.123 56.287 -0.059 0.000 0.817 19 K CB -0.740 31.738 32.500 -0.036 0.000 1.535 19 K HN 0.086 nan 8.250 nan 0.000 0.444 20 I N 0.136 120.537 120.570 -0.282 0.000 2.286 20 I HA -0.120 4.051 4.170 0.002 0.000 0.245 20 I C 0.976 176.584 176.117 -0.849 0.000 1.104 20 I CA 1.535 62.467 61.300 -0.614 0.000 1.397 20 I CB -0.403 37.105 38.000 -0.820 0.000 1.072 20 I HN 0.197 nan 8.210 nan 0.000 0.417 21 F N 0.758 120.569 119.950 -0.231 0.000 2.460 21 F HA 0.286 4.815 4.527 0.002 0.000 0.341 21 F C 0.353 176.102 175.800 -0.085 0.000 1.130 21 F CA -0.581 57.290 58.000 -0.214 0.000 0.962 21 F CB 1.485 40.227 39.000 -0.431 0.000 1.171 21 F HN -0.170 nan 8.300 nan 0.000 0.436 22 S N 1.025 116.784 115.700 0.098 0.000 2.300 22 S HA 0.573 5.044 4.470 0.002 0.000 0.172 22 S C 0.447 175.085 174.600 0.064 0.000 1.484 22 S CA -0.157 58.082 58.200 0.066 0.000 1.265 22 S CB 0.752 63.964 63.200 0.020 0.000 1.313 22 S HN 1.260 nan 8.310 nan 0.000 0.387 23 G N 0.627 109.478 108.800 0.085 0.000 2.218 23 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 23 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 23 G C -0.177 174.766 174.900 0.071 0.000 0.994 23 G CA -0.393 44.745 45.100 0.062 0.000 0.637 23 G HN 0.585 nan 8.290 nan 0.000 0.505 24 E N 0.454 120.717 120.200 0.106 0.000 2.467 24 E HA 0.462 4.813 4.350 0.002 0.000 0.264 24 E C 1.517 178.165 176.600 0.080 0.000 1.020 24 E CA 0.336 56.805 56.400 0.115 0.000 0.945 24 E CB 0.527 30.352 29.700 0.208 0.000 0.942 24 E HN 0.294 nan 8.360 nan 0.000 0.449 25 R N 1.910 122.453 120.500 0.071 0.000 2.196 25 R HA 0.216 4.557 4.340 0.002 0.000 0.186 25 R C 0.074 176.420 176.300 0.075 0.000 1.163 25 R CA 0.468 56.600 56.100 0.053 0.000 1.146 25 R CB -0.105 30.216 30.300 0.036 0.000 1.113 25 R HN 0.327 nan 8.270 nan 0.000 0.513 26 R N 1.858 122.426 120.500 0.114 0.000 2.198 26 R HA 0.389 4.731 4.340 0.002 0.000 0.339 26 R C -0.707 175.805 176.300 0.354 0.000 1.020 26 R CA -0.244 55.994 56.100 0.230 0.000 0.864 26 R CB 1.530 31.905 30.300 0.125 0.000 1.105 26 R HN -0.112 nan 8.270 nan 0.000 0.463 27 V N 4.506 124.582 119.914 0.270 0.000 2.459 27 V HA 0.326 4.447 4.120 0.002 0.000 0.295 27 V C -0.473 175.590 176.094 -0.051 0.000 1.029 27 V CA -1.042 61.345 62.300 0.144 0.000 0.874 27 V CB 1.599 33.471 31.823 0.081 0.000 0.985 27 V HN 0.475 nan 8.190 nan 0.000 0.438 28 L N 6.038 127.139 121.223 -0.204 0.000 2.282 28 L HA 0.605 4.946 4.340 0.002 0.000 0.288 28 L C -0.425 176.362 176.870 -0.138 0.000 1.033 28 L CA 0.026 54.602 54.840 -0.440 0.000 0.807 28 L CB 0.988 42.681 42.059 -0.609 0.000 1.209 28 L HN 0.545 nan 8.230 nan 0.000 0.423 29 I N 5.417 125.944 120.570 -0.070 0.000 2.312 29 I HA 0.364 4.536 4.170 0.002 0.000 0.290 29 I C 0.445 176.637 176.117 0.125 0.000 1.008 29 I CA -0.717 60.619 61.300 0.060 0.000 1.226 29 I CB 1.606 39.673 38.000 0.111 0.000 1.371 29 I HN 0.790 nan 8.210 nan 0.000 0.468 30 A N 7.320 130.207 122.820 0.112 0.000 2.541 30 A HA 0.132 4.453 4.320 0.002 0.000 0.293 30 A C -0.537 177.164 177.584 0.196 0.000 1.307 30 A CA 0.179 52.290 52.037 0.123 0.000 0.978 30 A CB -0.661 18.370 19.000 0.053 0.000 1.111 30 A HN 0.540 nan 8.150 nan 0.000 0.535 31 F N 3.871 123.877 119.950 0.092 0.000 2.350 31 F HA 0.330 4.858 4.527 0.002 0.000 0.365 31 F C 1.394 177.303 175.800 0.182 0.000 1.122 31 F CA -0.285 57.780 58.000 0.108 0.000 1.139 31 F CB 1.320 40.393 39.000 0.121 0.000 1.220 31 F HN 0.502 nan 8.300 nan 0.000 0.499 32 S N 3.091 118.586 115.700 -0.342 0.000 2.548 32 S HA 0.230 4.701 4.470 0.002 0.000 0.215 32 S C 1.610 175.945 174.600 -0.443 0.000 0.976 32 S CA 0.392 58.483 58.200 -0.182 0.000 0.908 32 S CB -0.315 62.807 63.200 -0.129 0.000 0.781 32 S HN 1.413 nan 8.310 nan 0.000 0.519 33 G N 0.413 108.557 108.800 -1.094 0.000 2.162 33 G HA2 -0.151 3.811 3.960 0.002 0.000 0.260 33 G HA3 -0.151 3.811 3.960 0.002 0.000 0.260 33 G C 0.490 175.177 174.900 -0.354 0.000 0.976 33 G CA 0.038 44.720 45.100 -0.697 0.000 0.655 33 G HN 1.106 nan 8.290 nan 0.000 0.533 34 G N -1.063 107.521 108.800 -0.360 0.000 2.599 34 G HA2 0.541 4.502 3.960 0.002 0.000 0.264 34 G HA3 0.541 4.502 3.960 0.002 0.000 0.264 34 G C 1.312 176.053 174.900 -0.265 0.000 1.200 34 G CA 0.283 45.250 45.100 -0.222 0.000 0.896 34 G HN 0.809 nan 8.290 nan 0.000 0.536 35 V N 1.023 120.644 119.914 -0.489 0.000 2.370 35 V HA -0.237 3.884 4.120 0.002 0.000 0.252 35 V C 2.672 178.555 176.094 -0.352 0.000 1.068 35 V CA 2.601 64.463 62.300 -0.732 0.000 1.061 35 V CB -0.810 30.359 31.823 -1.091 0.000 0.656 35 V HN 0.880 nan 8.190 nan 0.000 0.455 36 D N 0.540 120.785 120.400 -0.258 0.000 2.077 36 D HA -0.149 4.492 4.640 0.002 0.000 0.196 36 D C 2.111 178.367 176.300 -0.074 0.000 0.986 36 D CA 1.893 55.811 54.000 -0.137 0.000 0.829 36 D CB -0.925 39.846 40.800 -0.049 0.000 0.983 36 D HN 0.385 nan 8.370 nan 0.000 0.453 37 S N -0.140 115.489 115.700 -0.118 0.000 2.370 37 S HA -0.116 4.355 4.470 0.002 0.000 0.226 37 S C 2.267 177.005 174.600 0.230 0.000 1.033 37 S CA 1.075 59.256 58.200 -0.031 0.000 1.011 37 S CB -0.479 62.475 63.200 -0.409 0.000 0.852 37 S HN 0.199 nan 8.310 nan 0.000 0.457 38 V N 1.226 121.192 119.914 0.086 0.000 2.295 38 V HA -0.135 3.986 4.120 0.002 0.000 0.246 38 V C 2.294 178.546 176.094 0.264 0.000 1.049 38 V CA 1.500 63.938 62.300 0.230 0.000 1.024 38 V CB -0.612 31.277 31.823 0.110 0.000 0.648 38 V HN 0.348 nan 8.190 nan 0.000 0.447 39 V N -0.291 119.701 119.914 0.129 0.000 2.515 39 V HA -0.207 3.915 4.120 0.002 0.000 0.250 39 V C 2.323 178.433 176.094 0.028 0.000 1.058 39 V CA 1.817 64.153 62.300 0.060 0.000 1.064 39 V CB -0.455 31.267 31.823 -0.169 0.000 0.675 39 V HN 0.537 nan 8.190 nan 0.000 0.461 40 L N 0.444 121.712 121.223 0.076 0.000 1.989 40 L HA -0.191 4.150 4.340 0.002 0.000 0.211 40 L C 2.469 179.439 176.870 0.167 0.000 1.071 40 L CA 2.792 57.696 54.840 0.107 0.000 0.749 40 L CB -1.069 41.072 42.059 0.137 0.000 0.890 40 L HN 0.383 nan 8.230 nan 0.000 0.431 41 T N -0.991 113.710 114.554 0.244 0.000 2.821 41 T HA -0.191 4.160 4.350 0.002 0.000 0.267 41 T C 1.679 176.520 174.700 0.234 0.000 1.046 41 T CA 1.271 63.511 62.100 0.233 0.000 1.139 41 T CB -0.508 68.516 68.868 0.260 0.000 0.871 41 T HN 0.555 nan 8.240 nan 0.000 0.454 42 D N 1.055 121.632 120.400 0.296 0.000 2.144 42 D HA -0.103 4.539 4.640 0.002 0.000 0.199 42 D C 2.095 178.545 176.300 0.250 0.000 0.984 42 D CA 0.908 55.092 54.000 0.306 0.000 0.834 42 D CB 0.023 41.088 40.800 0.442 0.000 0.955 42 D HN 0.244 nan 8.370 nan 0.000 0.465 43 V N 1.209 121.241 119.914 0.197 0.000 2.323 43 V HA -0.185 3.937 4.120 0.002 0.000 0.244 43 V C 2.832 179.032 176.094 0.176 0.000 1.041 43 V CA 0.855 63.254 62.300 0.166 0.000 1.025 43 V CB -0.453 31.415 31.823 0.075 0.000 0.656 43 V HN 0.244 nan 8.190 nan 0.000 0.451 44 L N -0.534 120.797 121.223 0.179 0.000 2.012 44 L HA -0.212 4.130 4.340 0.002 0.000 0.210 44 L C 2.452 179.401 176.870 0.131 0.000 1.073 44 L CA 1.682 56.628 54.840 0.177 0.000 0.748 44 L CB -0.570 41.573 42.059 0.141 0.000 0.891 44 L HN 0.313 nan 8.230 nan 0.000 0.431 45 L N -0.214 121.075 121.223 0.110 0.000 2.131 45 L HA -0.232 4.109 4.340 0.002 0.000 0.210 45 L C 2.692 179.605 176.870 0.072 0.000 1.092 45 L CA 1.259 56.144 54.840 0.075 0.000 0.759 45 L CB -0.509 41.584 42.059 0.056 0.000 0.903 45 L HN 0.308 nan 8.230 nan 0.000 0.435 46 K N 0.958 121.415 120.400 0.094 0.000 2.057 46 K HA -0.118 4.204 4.320 0.002 0.000 0.206 46 K C 1.545 178.166 176.600 0.035 0.000 1.050 46 K CA 1.132 57.462 56.287 0.072 0.000 0.935 46 K CB 0.073 32.635 32.500 0.104 0.000 0.715 46 K HN 0.292 nan 8.250 nan 0.000 0.439 47 L N 1.257 122.503 121.223 0.037 0.000 2.791 47 L HA 0.143 4.484 4.340 0.002 0.000 0.239 47 L C 1.767 178.651 176.870 0.024 0.000 1.203 47 L CA -0.255 54.558 54.840 -0.045 0.000 1.002 47 L CB 0.169 42.120 42.059 -0.181 0.000 1.295 47 L HN 0.151 nan 8.230 nan 0.000 0.504 48 K N 0.865 121.304 120.400 0.065 0.000 2.020 48 K HA -0.213 4.108 4.320 0.002 0.000 0.212 48 K C 1.611 178.249 176.600 0.064 0.000 1.050 48 K CA 1.791 58.121 56.287 0.072 0.000 0.929 48 K CB 0.192 32.721 32.500 0.047 0.000 0.714 48 K HN 0.340 nan 8.250 nan 0.000 0.443 49 N N 0.162 118.890 118.700 0.047 0.000 2.106 49 N HA -0.185 4.556 4.740 0.002 0.000 0.188 49 N C 1.637 177.171 175.510 0.040 0.000 1.029 49 N CA 1.165 54.241 53.050 0.042 0.000 0.848 49 N CB -0.727 37.783 38.487 0.038 0.000 1.007 49 N HN 0.279 nan 8.380 nan 0.000 0.423 50 Y N 0.192 120.413 120.300 -0.132 0.000 2.283 50 Y HA -0.193 4.358 4.550 0.002 0.000 0.285 50 Y C 0.975 176.758 175.900 -0.196 0.000 1.176 50 Y CA 1.408 59.377 58.100 -0.219 0.000 1.229 50 Y CB -0.252 37.973 38.460 -0.391 0.000 0.975 50 Y HN -0.045 nan 8.280 nan 0.000 0.537 51 F N -0.248 119.704 119.950 0.003 0.000 2.664 51 F HA 0.216 4.744 4.527 0.002 0.000 0.303 51 F C 1.187 176.924 175.800 -0.106 0.000 1.092 51 F CA -0.036 57.904 58.000 -0.101 0.000 1.305 51 F CB -0.571 38.297 39.000 -0.219 0.000 1.054 51 F HN -0.135 nan 8.300 nan 0.000 0.565 52 S N 0.601 116.348 115.700 0.079 0.000 3.587 52 S HA -0.225 4.247 4.470 0.002 0.000 0.337 52 S C 0.132 174.755 174.600 0.038 0.000 1.119 52 S CA 0.076 58.302 58.200 0.043 0.000 0.976 52 S CB -2.397 60.824 63.200 0.035 0.000 0.922 52 S HN 0.259 nan 8.310 nan 0.000 0.503 53 L N 0.638 121.881 121.223 0.033 0.000 2.331 53 L HA 0.267 4.609 4.340 0.002 0.000 0.278 53 L C 1.520 178.404 176.870 0.024 0.000 1.106 53 L CA -0.252 54.590 54.840 0.004 0.000 0.824 53 L CB 0.639 42.675 42.059 -0.039 0.000 1.142 53 L HN 0.165 nan 8.230 nan 0.000 0.443 54 K N 1.571 121.990 120.400 0.031 0.000 2.099 54 K HA 0.029 4.350 4.320 0.002 0.000 0.203 54 K C 0.237 176.867 176.600 0.049 0.000 1.047 54 K CA 0.746 57.053 56.287 0.034 0.000 0.963 54 K CB 0.300 32.816 32.500 0.027 0.000 0.759 54 K HN 0.471 nan 8.250 nan 0.000 0.451 55 E N 0.265 120.513 120.200 0.079 0.000 2.340 55 E HA 0.303 4.654 4.350 0.002 0.000 0.273 55 E C -1.865 174.833 176.600 0.164 0.000 0.891 55 E CA -0.743 55.733 56.400 0.128 0.000 0.757 55 E CB 2.115 31.915 29.700 0.165 0.000 1.231 55 E HN -0.183 nan 8.360 nan 0.000 0.439 56 V N 2.269 122.268 119.914 0.141 0.000 2.525 56 V HA 0.883 5.004 4.120 0.002 0.000 0.299 56 V C -0.355 175.793 176.094 0.090 0.000 1.034 56 V CA -0.508 61.850 62.300 0.096 0.000 0.863 56 V CB 1.015 32.867 31.823 0.048 0.000 0.999 56 V HN 0.806 nan 8.190 nan 0.000 0.423 57 A N 4.871 127.707 122.820 0.026 0.000 2.387 57 A HA 1.011 5.333 4.320 0.002 0.000 0.298 57 A C -0.902 176.662 177.584 -0.033 0.000 1.165 57 A CA -0.738 51.314 52.037 0.023 0.000 0.814 57 A CB 1.606 20.669 19.000 0.105 0.000 1.357 57 A HN 0.724 nan 8.150 nan 0.000 0.443 58 L N -1.257 119.991 121.223 0.042 0.000 2.341 58 L HA 0.890 5.231 4.340 0.002 0.000 0.267 58 L C 0.038 177.037 176.870 0.214 0.000 1.022 58 L CA -0.826 54.058 54.840 0.073 0.000 0.844 58 L CB 1.898 43.941 42.059 -0.027 0.000 1.436 58 L HN 1.011 nan 8.230 nan 0.000 0.483 59 A N 0.267 123.258 122.820 0.284 0.000 2.411 59 A HA 0.374 4.695 4.320 0.002 0.000 0.303 59 A C -1.735 176.055 177.584 0.343 0.000 1.038 59 A CA -0.502 51.719 52.037 0.307 0.000 1.011 59 A CB 0.011 19.129 19.000 0.196 0.000 1.505 59 A HN 0.746 nan 8.150 nan 0.000 0.380 60 H N 1.671 120.884 119.070 0.238 0.000 2.458 60 H HA 0.751 5.308 4.556 0.002 0.000 0.330 60 H C -1.257 174.178 175.328 0.179 0.000 1.111 60 H CA -0.850 55.318 56.048 0.201 0.000 1.245 60 H CB 0.834 30.706 29.762 0.183 0.000 1.456 60 H HN 0.635 nan 8.280 nan 0.000 0.488 61 F N 4.046 123.664 119.950 -0.554 0.000 2.450 61 F HA 0.369 4.898 4.527 0.002 0.000 0.332 61 F C -0.659 174.734 175.800 -0.678 0.000 1.093 61 F CA -0.816 56.925 58.000 -0.432 0.000 1.003 61 F CB 1.055 39.939 39.000 -0.192 0.000 1.151 61 F HN 0.701 nan 8.300 nan 0.000 0.474 62 N N 3.866 121.774 118.700 -1.320 0.000 2.476 62 N HA 0.159 4.900 4.740 0.002 0.000 0.257 62 N C 0.631 175.517 175.510 -1.040 0.000 0.970 62 N CA -0.488 52.012 53.050 -0.916 0.000 0.938 62 N CB 0.452 38.657 38.487 -0.471 0.000 1.144 62 N HN 0.843 nan 8.380 nan 0.000 0.500 63 H N 3.802 122.528 119.070 -0.573 0.000 2.547 63 H HA -0.005 4.552 4.556 0.002 0.000 0.272 63 H C 1.599 176.860 175.328 -0.112 0.000 0.989 63 H CA 0.616 56.536 56.048 -0.214 0.000 1.214 63 H CB 0.039 29.860 29.762 0.098 0.000 1.389 63 H HN 0.672 nan 8.280 nan 0.000 0.577 64 M N 0.862 120.590 119.600 0.214 0.000 2.801 64 M HA -0.342 4.139 4.480 0.002 0.000 0.148 64 M C 0.473 176.850 176.300 0.128 0.000 0.695 64 M CA 1.362 56.742 55.300 0.133 0.000 0.559 64 M CB -1.766 30.849 32.600 0.027 0.000 2.057 64 M HN 0.381 nan 8.290 nan 0.000 0.278 65 L N -1.142 120.114 121.223 0.056 0.000 2.211 65 L HA -0.185 4.156 4.340 0.002 0.000 0.216 65 L C 1.436 178.271 176.870 -0.058 0.000 1.092 65 L CA 1.642 56.400 54.840 -0.138 0.000 0.767 65 L CB -0.614 41.153 42.059 -0.487 0.000 0.894 65 L HN 0.489 nan 8.230 nan 0.000 0.437 66 R N -1.586 118.945 120.500 0.052 0.000 2.817 66 R HA 0.128 4.469 4.340 0.002 0.000 0.268 66 R C 0.969 177.324 176.300 0.092 0.000 1.027 66 R CA -0.424 55.719 56.100 0.072 0.000 0.928 66 R CB 0.810 31.162 30.300 0.086 0.000 1.228 66 R HN -0.079 nan 8.270 nan 0.000 0.469 67 E N 0.395 120.631 120.200 0.061 0.000 2.028 67 E HA -0.146 4.206 4.350 0.002 0.000 0.191 67 E C 0.949 177.580 176.600 0.051 0.000 0.988 67 E CA 2.269 58.697 56.400 0.047 0.000 0.799 67 E CB -0.582 29.136 29.700 0.032 0.000 0.755 67 E HN 0.556 nan 8.360 nan 0.000 0.447 68 S N 1.786 117.518 115.700 0.054 0.000 2.407 68 S HA -0.167 4.304 4.470 0.002 0.000 0.235 68 S C 2.289 176.916 174.600 0.046 0.000 1.036 68 S CA 1.712 59.937 58.200 0.042 0.000 1.013 68 S CB -0.790 62.434 63.200 0.041 0.000 0.820 68 S HN 0.528 nan 8.310 nan 0.000 0.476 69 A N 2.548 125.412 122.820 0.072 0.000 1.917 69 A HA -0.160 4.161 4.320 0.002 0.000 0.219 69 A C 2.239 179.847 177.584 0.040 0.000 1.182 69 A CA 1.661 53.719 52.037 0.035 0.000 0.633 69 A CB -0.586 18.453 19.000 0.065 0.000 0.819 69 A HN 0.616 nan 8.150 nan 0.000 0.448 70 E N -0.490 119.733 120.200 0.038 0.000 2.268 70 E HA -0.134 4.218 4.350 0.002 0.000 0.195 70 E C 1.979 178.603 176.600 0.040 0.000 0.995 70 E CA 0.742 57.161 56.400 0.032 0.000 0.836 70 E CB -0.302 29.413 29.700 0.024 0.000 0.763 70 E HN 0.677 nan 8.360 nan 0.000 0.491 71 R N 0.581 121.104 120.500 0.039 0.000 2.128 71 R HA -0.034 4.307 4.340 0.002 0.000 0.211 71 R C 1.539 177.867 176.300 0.048 0.000 1.067 71 R CA 0.555 56.678 56.100 0.039 0.000 1.010 71 R CB 0.279 30.593 30.300 0.024 0.000 0.922 71 R HN 0.053 nan 8.270 nan 0.000 0.457 72 D N 0.714 121.132 120.400 0.030 0.000 2.097 72 D HA -0.217 4.424 4.640 0.002 0.000 0.195 72 D C 1.581 177.847 176.300 -0.057 0.000 0.989 72 D CA 1.188 55.183 54.000 -0.009 0.000 0.827 72 D CB -0.079 40.712 40.800 -0.014 0.000 0.966 72 D HN 0.376 nan 8.370 nan 0.000 0.456 73 E N 0.966 121.167 120.200 0.002 0.000 2.065 73 E HA -0.252 4.099 4.350 0.002 0.000 0.201 73 E C 1.777 178.385 176.600 0.012 0.000 1.016 73 E CA 1.298 57.703 56.400 0.008 0.000 0.818 73 E CB 0.144 29.953 29.700 0.181 0.000 0.749 73 E HN 0.106 nan 8.360 nan 0.000 0.453 74 E N 0.091 120.324 120.200 0.056 0.000 2.097 74 E HA -0.212 4.139 4.350 0.002 0.000 0.196 74 E C 1.893 178.548 176.600 0.090 0.000 1.000 74 E CA 1.125 57.562 56.400 0.063 0.000 0.804 74 E CB -0.632 29.105 29.700 0.063 0.000 0.740 74 E HN 0.427 nan 8.360 nan 0.000 0.454 75 F N 1.080 121.020 119.950 -0.017 0.000 2.202 75 F HA -0.242 4.286 4.527 0.002 0.000 0.301 75 F C 2.282 178.141 175.800 0.098 0.000 1.082 75 F CA 1.169 59.182 58.000 0.022 0.000 1.313 75 F CB -0.203 38.783 39.000 -0.022 0.000 1.024 75 F HN -0.002 nan 8.300 nan 0.000 0.495 76 C N 0.857 120.218 119.300 0.100 0.000 2.476 76 C HA -0.100 4.361 4.460 0.002 0.000 0.278 76 C C 2.666 177.717 174.990 0.101 0.000 1.274 76 C CA 1.034 60.143 59.018 0.152 0.000 1.713 76 C CB -1.014 26.755 27.740 0.048 0.000 2.039 76 C HN 0.429 nan 8.230 nan 0.000 0.484 77 K N 0.874 121.299 120.400 0.041 0.000 2.026 77 K HA -0.205 4.116 4.320 0.002 0.000 0.208 77 K C 1.978 178.558 176.600 -0.033 0.000 1.048 77 K CA 1.752 58.043 56.287 0.008 0.000 0.929 77 K CB -0.261 32.242 32.500 0.005 0.000 0.713 77 K HN 0.392 nan 8.250 nan 0.000 0.439 78 E N 0.842 121.013 120.200 -0.049 0.000 2.077 78 E HA -0.191 4.160 4.350 0.002 0.000 0.193 78 E C 1.671 178.193 176.600 -0.132 0.000 0.989 78 E CA 1.164 57.511 56.400 -0.088 0.000 0.800 78 E CB -0.270 29.376 29.700 -0.090 0.000 0.746 78 E HN 0.250 nan 8.360 nan 0.000 0.452 79 F N 0.488 120.243 119.950 -0.324 0.000 2.134 79 F HA -0.054 4.475 4.527 0.002 0.000 0.299 79 F C 2.053 177.717 175.800 -0.226 0.000 1.097 79 F CA 1.577 59.381 58.000 -0.326 0.000 1.264 79 F CB -0.688 38.091 39.000 -0.369 0.000 1.001 79 F HN 0.128 nan 8.300 nan 0.000 0.479 80 A N 0.385 123.136 122.820 -0.115 0.000 1.858 80 A HA -0.203 4.118 4.320 0.002 0.000 0.216 80 A C 2.337 179.792 177.584 -0.216 0.000 1.190 80 A CA 1.712 53.640 52.037 -0.181 0.000 0.617 80 A CB -0.789 18.155 19.000 -0.093 0.000 0.827 80 A HN 0.244 nan 8.150 nan 0.000 0.443 81 K N -0.076 120.226 120.400 -0.165 0.000 2.009 81 K HA -0.174 4.147 4.320 0.002 0.000 0.210 81 K C 1.920 178.410 176.600 -0.184 0.000 1.049 81 K CA 1.948 58.148 56.287 -0.145 0.000 0.929 81 K CB -0.566 31.869 32.500 -0.108 0.000 0.714 81 K HN 0.680 nan 8.250 nan 0.000 0.440 82 E N -0.178 119.881 120.200 -0.235 0.000 2.086 82 E HA -0.198 4.153 4.350 0.002 0.000 0.200 82 E C 1.828 178.252 176.600 -0.294 0.000 1.012 82 E CA 1.151 57.395 56.400 -0.259 0.000 0.812 82 E CB 0.053 29.558 29.700 -0.326 0.000 0.743 82 E HN 0.126 nan 8.360 nan 0.000 0.453 83 R N 0.348 120.600 120.500 -0.414 0.000 2.313 83 R HA 0.017 4.358 4.340 0.002 0.000 0.199 83 R C 0.361 176.535 176.300 -0.211 0.000 0.958 83 R CA 0.170 56.056 56.100 -0.355 0.000 1.047 83 R CB -0.671 29.327 30.300 -0.504 0.000 0.955 83 R HN 0.184 nan 8.270 nan 0.000 0.481 84 N N 0.679 119.270 118.700 -0.181 0.000 2.727 84 N HA -0.194 4.547 4.740 0.002 0.000 0.251 84 N C -0.401 175.051 175.510 -0.096 0.000 1.040 84 N CA 0.850 53.829 53.050 -0.118 0.000 0.712 84 N CB -0.669 37.764 38.487 -0.091 0.000 0.912 84 N HN 0.415 nan 8.380 nan 0.000 0.545 85 M N -0.703 118.830 119.600 -0.112 0.000 2.821 85 M HA 0.599 5.080 4.480 0.002 0.000 0.294 85 M C -0.407 175.855 176.300 -0.064 0.000 1.195 85 M CA -0.889 54.368 55.300 -0.072 0.000 0.784 85 M CB 1.170 33.714 32.600 -0.093 0.000 1.755 85 M HN 0.001 nan 8.290 nan 0.000 0.477 86 K N 1.450 121.840 120.400 -0.017 0.000 2.098 86 K HA 0.724 5.046 4.320 0.002 0.000 0.258 86 K C -1.764 174.782 176.600 -0.091 0.000 0.973 86 K CA -0.536 55.714 56.287 -0.062 0.000 0.898 86 K CB 1.313 33.840 32.500 0.045 0.000 1.057 86 K HN 0.753 nan 8.250 nan 0.000 0.447 87 I N 3.331 123.739 120.570 -0.270 0.000 2.644 87 I HA 0.434 4.606 4.170 0.002 0.000 0.291 87 I C -1.728 174.164 176.117 -0.375 0.000 1.180 87 I CA -0.934 60.274 61.300 -0.154 0.000 1.040 87 I CB 0.986 38.959 38.000 -0.044 0.000 1.255 87 I HN 0.558 nan 8.210 nan 0.000 0.422 88 F N 6.898 126.893 119.950 0.074 0.000 2.444 88 F HA 0.543 5.072 4.527 0.002 0.000 0.342 88 F C -0.110 175.727 175.800 0.062 0.000 1.121 88 F CA -0.841 57.199 58.000 0.067 0.000 0.997 88 F CB 1.863 40.915 39.000 0.086 0.000 1.130 88 F HN 0.121 nan 8.300 nan 0.000 0.454 89 V N 3.131 123.124 119.914 0.132 0.000 2.417 89 V HA 0.881 5.002 4.120 0.002 0.000 0.291 89 V C -0.304 175.745 176.094 -0.075 0.000 1.024 89 V CA -0.275 62.064 62.300 0.066 0.000 0.861 89 V CB 1.246 33.105 31.823 0.060 0.000 0.985 89 V HN 0.832 nan 8.190 nan 0.000 0.436 90 G N 5.058 113.787 108.800 -0.119 0.000 2.468 90 G HA2 0.455 4.417 3.960 0.002 0.000 0.315 90 G HA3 0.455 4.417 3.960 0.002 0.000 0.315 90 G C -0.660 174.045 174.900 -0.326 0.000 1.203 90 G CA -0.614 44.322 45.100 -0.273 0.000 0.962 90 G HN 0.801 nan 8.290 nan 0.000 0.476 91 K N 2.515 122.738 120.400 -0.296 0.000 2.419 91 K HA 0.339 4.660 4.320 0.002 0.000 0.244 91 K C -0.773 175.740 176.600 -0.145 0.000 1.045 91 K CA -0.453 55.651 56.287 -0.305 0.000 1.004 91 K CB 0.744 33.131 32.500 -0.189 0.000 1.376 91 K HN 0.375 nan 8.250 nan 0.000 0.460 92 E N 1.476 121.633 120.200 -0.070 0.000 2.207 92 E HA 0.274 4.625 4.350 0.002 0.000 0.270 92 E C -1.356 175.303 176.600 0.099 0.000 0.927 92 E CA -0.549 55.939 56.400 0.146 0.000 0.799 92 E CB 1.415 31.348 29.700 0.388 0.000 1.172 92 E HN 0.340 nan 8.360 nan 0.000 0.404 93 D N 3.321 123.794 120.400 0.121 0.000 2.464 93 D HA 0.111 4.753 4.640 0.002 0.000 0.243 93 D C 0.888 177.293 176.300 0.174 0.000 1.104 93 D CA -0.192 53.876 54.000 0.113 0.000 0.883 93 D CB 1.493 42.330 40.800 0.062 0.000 1.050 93 D HN 0.142 nan 8.370 nan 0.000 0.524 94 V N 2.503 122.554 119.914 0.229 0.000 2.370 94 V HA -0.314 3.808 4.120 0.002 0.000 0.252 94 V C 2.518 178.740 176.094 0.214 0.000 1.068 94 V CA 1.770 64.235 62.300 0.275 0.000 1.061 94 V CB -0.474 31.535 31.823 0.310 0.000 0.656 94 V HN 0.503 nan 8.190 nan 0.000 0.455 95 R N 0.203 120.779 120.500 0.126 0.000 2.200 95 R HA -0.161 4.181 4.340 0.002 0.000 0.234 95 R C 2.113 178.468 176.300 0.092 0.000 1.127 95 R CA 1.486 57.635 56.100 0.082 0.000 0.989 95 R CB -0.319 30.005 30.300 0.040 0.000 0.869 95 R HN 0.546 nan 8.270 nan 0.000 0.459 96 A N -0.406 122.492 122.820 0.129 0.000 1.975 96 A HA -0.063 4.258 4.320 0.002 0.000 0.215 96 A C 1.750 179.424 177.584 0.149 0.000 1.170 96 A CA 0.504 52.614 52.037 0.120 0.000 0.656 96 A CB -0.407 18.665 19.000 0.120 0.000 0.821 96 A HN 0.523 nan 8.150 nan 0.000 0.449 97 F N 0.333 120.336 119.950 0.088 0.000 2.710 97 F HA 0.314 4.842 4.527 0.002 0.000 0.298 97 F C 2.056 177.904 175.800 0.081 0.000 1.137 97 F CA 0.651 58.712 58.000 0.101 0.000 1.444 97 F CB 0.040 39.131 39.000 0.151 0.000 1.111 97 F HN 0.211 nan 8.300 nan 0.000 0.580 98 A N 0.364 123.134 122.820 -0.084 0.000 1.903 98 A HA -0.046 4.275 4.320 0.002 0.000 0.213 98 A C 2.204 179.658 177.584 -0.217 0.000 1.185 98 A CA 1.247 53.188 52.037 -0.160 0.000 0.628 98 A CB -0.527 18.482 19.000 0.015 0.000 0.830 98 A HN 0.365 nan 8.150 nan 0.000 0.446 99 K N -0.255 120.075 120.400 -0.116 0.000 2.057 99 K HA -0.081 4.240 4.320 0.002 0.000 0.206 99 K C 1.475 178.000 176.600 -0.125 0.000 1.050 99 K CA 1.440 57.670 56.287 -0.094 0.000 0.935 99 K CB -0.019 32.461 32.500 -0.033 0.000 0.715 99 K HN 0.510 nan 8.250 nan 0.000 0.439 100 E N -0.138 119.980 120.200 -0.137 0.000 2.296 100 E HA -0.006 4.345 4.350 0.002 0.000 0.196 100 E C 0.039 176.500 176.600 -0.231 0.000 1.143 100 E CA -0.079 56.254 56.400 -0.111 0.000 1.145 100 E CB 0.184 29.879 29.700 -0.008 0.000 1.215 100 E HN 0.183 nan 8.360 nan 0.000 0.447 101 N N 0.346 118.819 118.700 -0.378 0.000 1.899 101 N HA 0.034 4.775 4.740 0.002 0.000 0.223 101 N C -0.543 174.761 175.510 -0.343 0.000 1.411 101 N CA 0.152 52.916 53.050 -0.477 0.000 0.737 101 N CB 0.425 38.219 38.487 -1.155 0.000 1.100 101 N HN 0.101 nan 8.380 nan 0.000 0.527 102 R N 0.147 120.496 120.500 -0.251 0.000 3.863 102 R HA -0.175 4.166 4.340 0.002 0.000 0.313 102 R C 0.183 176.387 176.300 -0.161 0.000 1.202 102 R CA 1.020 57.023 56.100 -0.162 0.000 0.852 102 R CB -1.940 28.292 30.300 -0.114 0.000 1.292 102 R HN 0.306 nan 8.270 nan 0.000 0.519 103 M N -0.697 118.760 119.600 -0.238 0.000 2.336 103 M HA 0.325 4.806 4.480 0.002 0.000 0.256 103 M C 0.872 177.133 176.300 -0.065 0.000 1.176 103 M CA -0.224 54.989 55.300 -0.146 0.000 0.948 103 M CB 1.466 33.972 32.600 -0.155 0.000 1.393 103 M HN 0.076 nan 8.290 nan 0.000 0.528 104 S N -0.845 114.866 115.700 0.018 0.000 2.726 104 S HA 0.565 5.036 4.470 0.002 0.000 0.308 104 S C 0.503 175.151 174.600 0.081 0.000 1.115 104 S CA -0.807 57.413 58.200 0.034 0.000 0.965 104 S CB 0.963 64.180 63.200 0.028 0.000 1.145 104 S HN 0.656 nan 8.310 nan 0.000 0.532 105 L N 0.972 122.230 121.223 0.057 0.000 2.307 105 L HA 0.268 4.609 4.340 0.002 0.000 0.211 105 L C 2.333 179.242 176.870 0.065 0.000 1.099 105 L CA 0.697 55.575 54.840 0.063 0.000 0.816 105 L CB -0.340 41.734 42.059 0.026 0.000 0.952 105 L HN 0.770 nan 8.230 nan 0.000 0.455 106 E N 1.270 121.500 120.200 0.050 0.000 2.285 106 E HA -0.173 4.178 4.350 0.002 0.000 0.194 106 E C 1.361 177.999 176.600 0.062 0.000 0.997 106 E CA 0.880 57.307 56.400 0.045 0.000 0.845 106 E CB 0.413 30.127 29.700 0.023 0.000 0.782 106 E HN 0.649 nan 8.360 nan 0.000 0.491 107 E N -1.546 118.704 120.200 0.084 0.000 2.601 107 E HA 0.255 4.606 4.350 0.002 0.000 0.219 107 E C 1.282 178.001 176.600 0.198 0.000 0.964 107 E CA 0.321 56.789 56.400 0.112 0.000 1.050 107 E CB 0.825 30.577 29.700 0.087 0.000 1.068 107 E HN 0.151 nan 8.360 nan 0.000 0.496 108 A N 1.702 124.658 122.820 0.227 0.000 1.903 108 A HA 0.214 4.535 4.320 0.002 0.000 0.213 108 A C 2.359 180.102 177.584 0.265 0.000 1.185 108 A CA 1.056 53.312 52.037 0.366 0.000 0.628 108 A CB -1.024 18.221 19.000 0.408 0.000 0.830 108 A HN 0.329 nan 8.150 nan 0.000 0.446 109 G N -0.016 108.911 108.800 0.211 0.000 2.545 109 G HA2 -0.350 3.611 3.960 0.002 0.000 0.222 109 G HA3 -0.350 3.611 3.960 0.002 0.000 0.222 109 G C 1.787 176.746 174.900 0.098 0.000 1.126 109 G CA 1.362 46.585 45.100 0.205 0.000 0.754 109 G HN 0.500 nan 8.290 nan 0.000 0.583 110 R N -0.658 119.890 120.500 0.081 0.000 2.055 110 R HA 0.044 4.386 4.340 0.002 0.000 0.221 110 R C 2.339 178.650 176.300 0.019 0.000 1.154 110 R CA 0.915 57.019 56.100 0.006 0.000 0.975 110 R CB -0.731 29.565 30.300 -0.007 0.000 0.869 110 R HN 0.299 nan 8.270 nan 0.000 0.437 111 F N 2.355 122.310 119.950 0.008 0.000 2.141 111 F HA -0.253 4.275 4.527 0.002 0.000 0.300 111 F C 1.723 177.510 175.800 -0.021 0.000 1.079 111 F CA 1.669 59.703 58.000 0.056 0.000 1.264 111 F CB -0.232 38.822 39.000 0.090 0.000 1.011 111 F HN 0.040 nan 8.300 nan 0.000 0.487 112 L N -0.377 120.655 121.223 -0.319 0.000 2.084 112 L HA -0.081 4.260 4.340 0.002 0.000 0.202 112 L C 2.740 179.180 176.870 -0.716 0.000 1.074 112 L CA 1.328 55.834 54.840 -0.558 0.000 0.757 112 L CB -0.981 40.880 42.059 -0.330 0.000 0.918 112 L HN 0.007 nan 8.230 nan 0.000 0.444 113 R N 0.034 120.063 120.500 -0.786 0.000 2.096 113 R HA -0.258 4.083 4.340 0.002 0.000 0.240 113 R C 2.387 178.530 176.300 -0.261 0.000 1.139 113 R CA 1.969 57.652 56.100 -0.695 0.000 0.952 113 R CB -0.705 29.392 30.300 -0.339 0.000 0.854 113 R HN 0.354 nan 8.270 nan 0.000 0.436 114 Y N 1.129 121.227 120.300 -0.336 0.000 2.081 114 Y HA -0.377 4.174 4.550 0.002 0.000 0.280 114 Y C 2.712 178.420 175.900 -0.320 0.000 1.163 114 Y CA 2.074 60.023 58.100 -0.251 0.000 1.135 114 Y CB -0.086 38.248 38.460 -0.210 0.000 0.970 114 Y HN 0.165 nan 8.280 nan 0.000 0.498 115 K N -0.328 119.836 120.400 -0.393 0.000 2.059 115 K HA -0.269 4.052 4.320 0.002 0.000 0.212 115 K C 1.634 177.949 176.600 -0.475 0.000 1.050 115 K CA 2.192 58.154 56.287 -0.542 0.000 0.927 115 K CB -0.480 31.604 32.500 -0.693 0.000 0.714 115 K HN 0.332 nan 8.250 nan 0.000 0.447 116 F N 0.166 119.958 119.950 -0.264 0.000 2.754 116 F HA 0.106 4.635 4.527 0.002 0.000 0.297 116 F C 1.731 177.467 175.800 -0.106 0.000 1.122 116 F CA 0.018 57.935 58.000 -0.139 0.000 1.400 116 F CB 0.312 39.289 39.000 -0.038 0.000 1.117 116 F HN -0.008 nan 8.300 nan 0.000 0.587 117 L N -0.179 121.058 121.223 0.024 0.000 2.156 117 L HA -0.182 4.159 4.340 0.002 0.000 0.208 117 L C 2.035 178.872 176.870 -0.055 0.000 1.095 117 L CA 1.392 56.240 54.840 0.014 0.000 0.770 117 L CB -0.254 41.823 42.059 0.030 0.000 0.914 117 L HN 0.086 nan 8.230 nan 0.000 0.439 118 K N -0.592 119.723 120.400 -0.141 0.000 2.137 118 K HA -0.144 4.177 4.320 0.002 0.000 0.202 118 K C 1.835 178.329 176.600 -0.176 0.000 1.052 118 K CA 0.697 56.866 56.287 -0.196 0.000 0.961 118 K CB 0.075 32.372 32.500 -0.338 0.000 0.741 118 K HN 0.090 nan 8.250 nan 0.000 0.452 119 E N 1.372 121.439 120.200 -0.222 0.000 2.005 119 E HA -0.176 4.175 4.350 0.002 0.000 0.198 119 E C 1.872 178.432 176.600 -0.067 0.000 1.010 119 E CA 1.296 57.566 56.400 -0.216 0.000 0.825 119 E CB -0.045 29.391 29.700 -0.440 0.000 0.769 119 E HN 0.053 nan 8.360 nan 0.000 0.456 120 I N 0.793 121.369 120.570 0.010 0.000 2.181 120 I HA -0.280 3.891 4.170 0.002 0.000 0.247 120 I C 2.492 178.577 176.117 -0.052 0.000 1.081 120 I CA 1.090 62.340 61.300 -0.084 0.000 1.340 120 I CB -1.350 36.522 38.000 -0.212 0.000 1.036 120 I HN 0.270 nan 8.210 nan 0.000 0.417 121 L N 1.100 122.312 121.223 -0.018 0.000 2.012 121 L HA -0.223 4.119 4.340 0.002 0.000 0.210 121 L C 2.502 179.401 176.870 0.048 0.000 1.073 121 L CA 1.875 56.761 54.840 0.076 0.000 0.748 121 L CB -0.530 41.538 42.059 0.016 0.000 0.891 121 L HN 0.288 nan 8.230 nan 0.000 0.431 122 E N -0.589 119.600 120.200 -0.018 0.000 2.015 122 E HA -0.197 4.155 4.350 0.002 0.000 0.191 122 E C 2.160 178.743 176.600 -0.028 0.000 0.991 122 E CA 1.585 57.965 56.400 -0.034 0.000 0.802 122 E CB -0.498 29.164 29.700 -0.063 0.000 0.759 122 E HN 0.676 nan 8.360 nan 0.000 0.447 123 S N 0.770 116.455 115.700 -0.024 0.000 2.423 123 S HA -0.105 4.366 4.470 0.002 0.000 0.231 123 S C 1.701 176.292 174.600 -0.016 0.000 1.014 123 S CA 0.890 59.086 58.200 -0.007 0.000 0.965 123 S CB -0.003 63.214 63.200 0.028 0.000 0.785 123 S HN 0.098 nan 8.310 nan 0.000 0.495 124 E N 0.948 121.122 120.200 -0.042 0.000 2.476 124 E HA 0.233 4.584 4.350 0.002 0.000 0.199 124 E C 0.890 177.349 176.600 -0.235 0.000 1.021 124 E CA 0.400 56.740 56.400 -0.100 0.000 0.907 124 E CB 0.276 29.916 29.700 -0.101 0.000 0.974 124 E HN 0.662 nan 8.360 nan 0.000 0.489 125 G N 2.118 110.842 108.800 -0.127 0.000 2.342 125 G HA2 -0.278 3.683 3.960 0.002 0.000 0.267 125 G HA3 -0.278 3.683 3.960 0.002 0.000 0.267 125 G C -0.362 174.366 174.900 -0.287 0.000 0.922 125 G CA 0.302 45.311 45.100 -0.152 0.000 1.342 125 G HN 0.114 nan 8.290 nan 0.000 0.430 126 F N -0.324 119.597 119.950 -0.047 0.000 2.594 126 F HA 0.496 5.024 4.527 0.002 0.000 0.335 126 F C 1.328 177.119 175.800 -0.015 0.000 1.058 126 F CA -0.841 57.142 58.000 -0.027 0.000 0.981 126 F CB 1.328 40.303 39.000 -0.041 0.000 1.289 126 F HN 0.166 nan 8.300 nan 0.000 0.490 127 D N -0.048 120.492 120.400 0.233 0.000 2.214 127 D HA 0.029 4.671 4.640 0.002 0.000 0.217 127 D C 0.095 176.462 176.300 0.111 0.000 0.973 127 D CA 1.254 55.333 54.000 0.132 0.000 0.880 127 D CB 0.225 41.097 40.800 0.120 0.000 1.031 127 D HN 0.447 nan 8.370 nan 0.000 0.468 128 C N -0.338 119.039 119.300 0.128 0.000 3.171 128 C HA 0.780 5.241 4.460 0.002 0.000 0.308 128 C C -0.574 174.459 174.990 0.072 0.000 1.334 128 C CA -1.267 57.803 59.018 0.086 0.000 1.473 128 C CB 0.989 28.781 27.740 0.088 0.000 1.866 128 C HN 0.099 nan 8.230 nan 0.000 0.465 129 I N 1.980 122.577 120.570 0.044 0.000 2.378 129 I HA 0.591 4.762 4.170 0.002 0.000 0.291 129 I C 0.557 176.706 176.117 0.054 0.000 0.992 129 I CA -0.433 60.883 61.300 0.026 0.000 1.154 129 I CB 1.572 39.583 38.000 0.018 0.000 1.315 129 I HN 0.965 nan 8.210 nan 0.000 0.448 130 A N 4.534 127.395 122.820 0.069 0.000 2.289 130 A HA 0.626 4.947 4.320 0.002 0.000 0.298 130 A C -0.054 177.575 177.584 0.075 0.000 1.208 130 A CA -0.215 51.880 52.037 0.098 0.000 0.845 130 A CB 0.746 19.835 19.000 0.148 0.000 1.125 130 A HN 0.673 nan 8.150 nan 0.000 0.517 131 T N 1.200 115.791 114.554 0.063 0.000 2.925 131 T HA 0.534 4.885 4.350 0.002 0.000 0.285 131 T C 0.841 175.538 174.700 -0.005 0.000 1.021 131 T CA 0.343 62.454 62.100 0.018 0.000 1.042 131 T CB 1.290 70.214 68.868 0.093 0.000 1.037 131 T HN 0.973 nan 8.240 nan 0.000 0.481 132 A N 2.542 125.296 122.820 -0.109 0.000 2.532 132 A HA 0.282 4.603 4.320 0.002 0.000 0.273 132 A C 0.183 177.713 177.584 -0.090 0.000 1.342 132 A CA -0.076 51.925 52.037 -0.059 0.000 0.929 132 A CB -0.833 18.132 19.000 -0.059 0.000 1.051 132 A HN 0.942 nan 8.150 nan 0.000 0.521 133 H N 1.604 120.579 119.070 -0.157 0.000 2.848 133 H HA 0.312 4.869 4.556 0.002 0.000 0.341 133 H C 0.787 176.078 175.328 -0.062 0.000 1.060 133 H CA 1.298 57.149 56.048 -0.328 0.000 1.444 133 H CB 0.440 29.709 29.762 -0.820 0.000 1.446 133 H HN 0.729 nan 8.280 nan 0.000 0.583 134 H N 1.347 120.530 119.070 0.188 0.000 2.949 134 H HA 0.113 4.670 4.556 0.002 0.000 0.310 134 H C 0.638 176.079 175.328 0.189 0.000 1.405 134 H CA -0.964 55.185 56.048 0.168 0.000 1.253 134 H CB 0.778 30.579 29.762 0.064 0.000 1.932 134 H HN 0.523 nan 8.280 nan 0.000 0.602 135 L N 0.926 122.333 121.223 0.306 0.000 2.081 135 L HA -0.185 4.156 4.340 0.002 0.000 0.212 135 L C 1.417 178.388 176.870 0.169 0.000 1.080 135 L CA 1.949 56.879 54.840 0.149 0.000 0.754 135 L CB -1.425 40.719 42.059 0.142 0.000 0.893 135 L HN 0.650 nan 8.230 nan 0.000 0.433 136 N N -0.622 118.300 118.700 0.370 0.000 2.244 136 N HA -0.147 4.595 4.740 0.002 0.000 0.183 136 N C 1.349 176.859 175.510 -0.000 0.000 1.016 136 N CA 1.195 54.349 53.050 0.173 0.000 0.866 136 N CB -0.093 38.558 38.487 0.274 0.000 0.980 136 N HN 0.422 nan 8.380 nan 0.000 0.430 137 D N 0.169 120.481 120.400 -0.146 0.000 2.144 137 D HA -0.099 4.543 4.640 0.002 0.000 0.200 137 D C 1.881 178.285 176.300 0.173 0.000 0.978 137 D CA 0.438 54.413 54.000 -0.041 0.000 0.833 137 D CB -0.224 40.524 40.800 -0.086 0.000 0.961 137 D HN 0.164 nan 8.370 nan 0.000 0.470 138 L N 1.086 122.369 121.223 0.101 0.000 1.976 138 L HA -0.089 4.252 4.340 0.002 0.000 0.209 138 L C 2.257 179.058 176.870 -0.115 0.000 1.071 138 L CA 1.291 55.957 54.840 -0.289 0.000 0.746 138 L CB -0.731 41.060 42.059 -0.446 0.000 0.890 138 L HN 0.018 nan 8.230 nan 0.000 0.432 139 L N -0.647 120.418 121.223 -0.263 0.000 2.021 139 L HA -0.331 4.010 4.340 0.002 0.000 0.215 139 L C 2.478 179.058 176.870 -0.483 0.000 1.074 139 L CA 2.165 56.464 54.840 -0.903 0.000 0.760 139 L CB -0.304 41.322 42.059 -0.722 0.000 0.889 139 L HN 0.484 nan 8.230 nan 0.000 0.433 140 E N -1.076 118.973 120.200 -0.252 0.000 2.028 140 E HA -0.192 4.160 4.350 0.002 0.000 0.191 140 E C 1.929 178.451 176.600 -0.130 0.000 0.988 140 E CA 1.877 58.172 56.400 -0.174 0.000 0.799 140 E CB -0.101 29.524 29.700 -0.125 0.000 0.755 140 E HN 0.488 nan 8.360 nan 0.000 0.447 141 T N 0.281 114.792 114.554 -0.072 0.000 2.720 141 T HA -0.202 4.149 4.350 0.002 0.000 0.268 141 T C 2.021 176.710 174.700 -0.018 0.000 1.037 141 T CA 1.417 63.464 62.100 -0.088 0.000 1.144 141 T CB -0.298 68.624 68.868 0.091 0.000 0.864 141 T HN 0.077 nan 8.240 nan 0.000 0.444 142 S N 0.633 116.387 115.700 0.090 0.000 2.348 142 S HA -0.083 4.389 4.470 0.002 0.000 0.221 142 S C 1.992 176.705 174.600 0.189 0.000 1.033 142 S CA 0.739 59.084 58.200 0.242 0.000 1.010 142 S CB -0.443 62.968 63.200 0.350 0.000 0.891 142 S HN 0.177 nan 8.310 nan 0.000 0.442 143 L N 1.690 122.921 121.223 0.012 0.000 2.042 143 L HA 0.011 4.353 4.340 0.002 0.000 0.210 143 L C 2.386 179.289 176.870 0.054 0.000 1.076 143 L CA 1.501 56.333 54.840 -0.014 0.000 0.749 143 L CB -1.390 40.584 42.059 -0.142 0.000 0.893 143 L HN 0.425 nan 8.230 nan 0.000 0.432 144 L N -1.807 119.393 121.223 -0.039 0.000 2.017 144 L HA -0.286 4.055 4.340 0.002 0.000 0.208 144 L C 2.560 179.418 176.870 -0.019 0.000 1.073 144 L CA 1.585 56.370 54.840 -0.092 0.000 0.745 144 L CB -0.323 41.586 42.059 -0.250 0.000 0.894 144 L HN 0.157 nan 8.230 nan 0.000 0.432 145 F N -1.162 118.838 119.950 0.084 0.000 2.171 145 F HA -0.319 4.209 4.527 0.001 0.000 0.300 145 F C 2.318 178.177 175.800 0.098 0.000 1.090 145 F CA 1.414 59.459 58.000 0.074 0.000 1.293 145 F CB -0.360 38.678 39.000 0.062 0.000 1.013 145 F HN 0.075 nan 8.300 nan 0.000 0.486 146 F N 0.860 120.916 119.950 0.178 0.000 2.161 146 F HA -0.249 4.278 4.527 0.000 0.000 0.300 146 F C 2.285 178.120 175.800 0.058 0.000 1.089 146 F CA 1.816 59.875 58.000 0.098 0.000 1.282 146 F CB -0.443 38.597 39.000 0.067 0.000 1.010 146 F HN -0.191 nan 8.300 nan 0.000 0.485 147 T N 0.154 114.929 114.554 0.367 0.000 2.857 147 T HA -0.093 4.258 4.350 0.002 0.000 0.266 147 T C 1.872 176.643 174.700 0.119 0.000 1.048 147 T CA 1.241 63.484 62.100 0.238 0.000 1.139 147 T CB -0.184 68.763 68.868 0.133 0.000 0.874 147 T HN 0.274 nan 8.240 nan 0.000 0.455 148 R N 0.533 121.096 120.500 0.106 0.000 2.200 148 R HA 0.339 4.681 4.340 0.002 0.000 0.208 148 R C 0.875 177.208 176.300 0.055 0.000 1.033 148 R CA 0.389 56.536 56.100 0.078 0.000 1.000 148 R CB 0.281 30.640 30.300 0.097 0.000 0.906 148 R HN 0.421 nan 8.270 nan 0.000 0.462 149 G N -0.004 108.818 108.800 0.035 0.000 3.014 149 G HA2 0.019 3.980 3.960 0.002 0.000 0.683 149 G HA3 0.019 3.980 3.960 0.002 0.000 0.683 149 G C -0.658 174.240 174.900 -0.004 0.000 1.271 149 G CA -0.346 44.735 45.100 -0.032 0.000 0.843 149 G HN 0.094 nan 8.290 nan 0.000 0.612 150 T N -0.126 114.383 114.554 -0.075 0.000 2.636 150 T HA 0.819 5.170 4.350 0.002 0.000 0.298 150 T C 0.595 175.233 174.700 -0.102 0.000 1.849 150 T CA 0.775 62.830 62.100 -0.075 0.000 0.963 150 T CB 0.825 69.657 68.868 -0.059 0.000 1.907 150 T HN 2.192 nan 8.240 nan 0.000 0.496 151 G N 0.026 108.767 108.800 -0.099 0.000 3.217 151 G HA2 0.588 4.549 3.960 0.002 0.000 0.213 151 G HA3 0.588 4.549 3.960 0.002 0.000 0.213 151 G C 0.961 175.816 174.900 -0.075 0.000 1.294 151 G CA -0.521 44.533 45.100 -0.078 0.000 0.987 151 G HN 0.759 nan 8.290 nan 0.000 0.584 152 L N -0.124 121.067 121.223 -0.054 0.000 2.043 152 L HA -0.149 4.192 4.340 0.002 0.000 0.212 152 L C 2.575 179.404 176.870 -0.069 0.000 1.075 152 L CA 1.987 56.802 54.840 -0.042 0.000 0.752 152 L CB -0.579 41.463 42.059 -0.028 0.000 0.891 152 L HN 0.515 nan 8.230 nan 0.000 0.432 153 D N 0.056 120.395 120.400 -0.102 0.000 2.116 153 D HA -0.191 4.450 4.640 0.002 0.000 0.193 153 D C 2.139 178.302 176.300 -0.227 0.000 0.998 153 D CA 1.487 55.402 54.000 -0.142 0.000 0.836 153 D CB -0.449 40.258 40.800 -0.155 0.000 0.951 153 D HN 0.397 nan 8.370 nan 0.000 0.449 154 G N 0.410 109.022 108.800 -0.312 0.000 2.394 154 G HA2 -0.156 3.805 3.960 0.002 0.000 0.215 154 G HA3 -0.156 3.805 3.960 0.002 0.000 0.215 154 G C 1.572 176.447 174.900 -0.041 0.000 1.165 154 G CA 0.168 44.971 45.100 -0.494 0.000 0.784 154 G HN 0.212 nan 8.290 nan 0.000 0.535 155 L N 0.134 121.369 121.223 0.021 0.000 2.127 155 L HA -0.037 4.305 4.340 0.002 0.000 0.211 155 L C 2.704 179.631 176.870 0.095 0.000 1.089 155 L CA 0.760 55.673 54.840 0.123 0.000 0.757 155 L CB -0.297 41.817 42.059 0.092 0.000 0.899 155 L HN 0.223 nan 8.230 nan 0.000 0.434 156 I N -1.029 119.547 120.570 0.010 0.000 2.761 156 I HA -0.015 4.156 4.170 0.002 0.000 0.261 156 I C 1.651 177.746 176.117 -0.036 0.000 1.198 156 I CA 0.556 61.836 61.300 -0.033 0.000 1.482 156 I CB -0.556 37.419 38.000 -0.042 0.000 1.100 156 I HN 0.425 nan 8.210 nan 0.000 0.445 157 G N 1.843 110.657 108.800 0.023 0.000 2.547 157 G HA2 -0.324 3.638 3.960 0.002 0.000 0.271 157 G HA3 -0.324 3.638 3.960 0.002 0.000 0.271 157 G C 0.009 174.911 174.900 0.002 0.000 1.209 157 G CA 0.192 45.317 45.100 0.043 0.000 0.959 157 G HN 0.333 nan 8.290 nan 0.000 0.563 158 F N -0.161 119.852 119.950 0.106 0.000 2.378 158 F HA 0.811 5.340 4.527 0.002 0.000 0.319 158 F C 0.634 176.512 175.800 0.130 0.000 1.155 158 F CA -1.442 56.583 58.000 0.042 0.000 1.157 158 F CB 0.398 39.329 39.000 -0.115 0.000 1.252 158 F HN 0.452 nan 8.300 nan 0.000 0.550 159 L N 2.018 123.400 121.223 0.265 0.000 2.334 159 L HA 0.392 4.733 4.340 0.002 0.000 0.270 159 L C -1.366 175.497 176.870 -0.011 0.000 1.018 159 L CA -2.015 52.862 54.840 0.063 0.000 0.811 159 L CB 1.829 43.869 42.059 -0.032 0.000 1.271 159 L HN 0.427 nan 8.230 nan 0.000 0.443 160 P HA -0.137 nan 4.420 nan 0.000 0.220 160 P C -0.118 177.045 177.300 -0.228 0.000 1.148 160 P CA 1.299 64.146 63.100 -0.422 0.000 0.803 160 P CB 0.363 31.588 31.700 -0.792 0.000 0.782 161 K N -0.071 120.213 120.400 -0.194 0.000 2.507 161 K HA 0.340 4.661 4.320 0.002 0.000 0.251 161 K C -1.158 175.389 176.600 -0.088 0.000 0.943 161 K CA -0.424 55.772 56.287 -0.151 0.000 0.794 161 K CB 1.948 34.340 32.500 -0.181 0.000 1.188 161 K HN -0.269 nan 8.250 nan 0.000 0.428 162 E N 3.783 123.951 120.200 -0.054 0.000 2.542 162 E HA 0.077 4.428 4.350 0.002 0.000 0.298 162 E C -0.945 175.654 176.600 -0.002 0.000 0.980 162 E CA -0.157 56.232 56.400 -0.017 0.000 0.792 162 E CB 1.255 30.963 29.700 0.013 0.000 1.463 162 E HN 0.814 nan 8.360 nan 0.000 0.389 163 E N -0.552 119.642 120.200 -0.010 0.000 3.304 163 E HA -0.306 4.045 4.350 0.002 0.000 0.365 163 E C 0.611 177.203 176.600 -0.013 0.000 1.512 163 E CA 1.606 58.002 56.400 -0.008 0.000 1.642 163 E CB -0.664 29.039 29.700 0.004 0.000 1.738 163 E HN 0.283 nan 8.360 nan 0.000 0.483 164 V N 1.304 121.215 119.914 -0.005 0.000 3.636 164 V HA 0.176 4.297 4.120 0.002 0.000 0.279 164 V C 0.347 176.443 176.094 0.005 0.000 1.263 164 V CA 0.643 62.942 62.300 -0.003 0.000 1.182 164 V CB -0.637 31.184 31.823 -0.004 0.000 0.955 164 V HN 0.195 nan 8.190 nan 0.000 0.443 165 I N 1.369 121.942 120.570 0.005 0.000 2.437 165 I HA 0.543 4.715 4.170 0.002 0.000 0.298 165 I C -0.098 175.996 176.117 -0.038 0.000 0.984 165 I CA -0.575 60.732 61.300 0.012 0.000 1.214 165 I CB 1.263 39.293 38.000 0.049 0.000 1.365 165 I HN 0.014 nan 8.210 nan 0.000 0.469 166 R N 5.839 126.314 120.500 -0.042 0.000 2.575 166 R HA 0.504 4.846 4.340 0.002 0.000 0.293 166 R C -1.036 175.232 176.300 -0.053 0.000 0.983 166 R CA -0.807 55.218 56.100 -0.125 0.000 0.887 166 R CB 1.963 32.121 30.300 -0.236 0.000 1.184 166 R HN 0.577 nan 8.270 nan 0.000 0.445 167 R N 2.948 123.413 120.500 -0.058 0.000 2.402 167 R HA 0.274 4.615 4.340 0.002 0.000 0.290 167 R C -1.978 174.345 176.300 0.039 0.000 1.321 167 R CA -1.640 54.484 56.100 0.039 0.000 1.283 167 R CB 1.508 31.869 30.300 0.102 0.000 1.111 167 R HN 0.236 nan 8.270 nan 0.000 0.578 168 P HA -0.071 nan 4.420 nan 0.000 0.226 168 P C 0.651 178.026 177.300 0.125 0.000 1.153 168 P CA 0.872 64.019 63.100 0.078 0.000 0.777 168 P CB 0.370 32.174 31.700 0.172 0.000 0.794 169 L N -3.101 118.213 121.223 0.151 0.000 2.700 169 L HA 0.141 4.482 4.340 0.002 0.000 0.234 169 L C 1.827 178.846 176.870 0.249 0.000 1.156 169 L CA -0.189 54.757 54.840 0.175 0.000 0.946 169 L CB -0.571 41.581 42.059 0.154 0.000 1.216 169 L HN -0.077 nan 8.230 nan 0.000 0.493 170 Y N 0.722 121.076 120.300 0.090 0.000 2.132 170 Y HA -0.394 4.157 4.550 0.002 0.000 0.280 170 Y C 2.064 178.073 175.900 0.182 0.000 1.193 170 Y CA 2.209 60.377 58.100 0.114 0.000 1.157 170 Y CB -0.297 38.103 38.460 -0.099 0.000 0.966 170 Y HN 0.199 nan 8.280 nan 0.000 0.511 171 Y N -1.504 118.961 120.300 0.275 0.000 2.490 171 Y HA 0.085 4.636 4.550 0.002 0.000 0.285 171 Y C 0.757 176.715 175.900 0.097 0.000 1.117 171 Y CA -0.391 57.804 58.100 0.159 0.000 1.262 171 Y CB 0.248 38.815 38.460 0.178 0.000 1.043 171 Y HN -0.248 nan 8.280 nan 0.000 0.553 172 V N 1.985 122.055 119.914 0.259 0.000 2.686 172 V HA 0.027 4.148 4.120 0.002 0.000 0.295 172 V C 0.032 176.180 176.094 0.090 0.000 1.055 172 V CA -0.796 61.589 62.300 0.141 0.000 1.050 172 V CB 1.112 32.986 31.823 0.085 0.000 0.984 172 V HN 0.106 nan 8.190 nan 0.000 0.482 173 K N 2.699 123.112 120.400 0.021 0.000 2.118 173 K HA 0.344 4.665 4.320 0.002 0.000 0.264 173 K C 1.198 177.684 176.600 -0.190 0.000 1.000 173 K CA -0.644 55.625 56.287 -0.030 0.000 0.929 173 K CB 1.166 33.658 32.500 -0.012 0.000 1.021 173 K HN 0.503 nan 8.250 nan 0.000 0.463 174 R N 1.095 121.416 120.500 -0.298 0.000 2.091 174 R HA -0.186 4.156 4.340 0.002 0.000 0.238 174 R C 1.984 178.143 176.300 -0.235 0.000 1.136 174 R CA 2.418 58.251 56.100 -0.445 0.000 0.959 174 R CB -0.230 29.885 30.300 -0.308 0.000 0.856 174 R HN 0.817 nan 8.270 nan 0.000 0.437 175 S N 0.400 116.020 115.700 -0.132 0.000 2.383 175 S HA -0.177 4.294 4.470 0.002 0.000 0.229 175 S C 1.606 176.174 174.600 -0.053 0.000 1.030 175 S CA 1.522 59.678 58.200 -0.075 0.000 1.002 175 S CB -0.311 62.865 63.200 -0.039 0.000 0.829 175 S HN 0.495 nan 8.310 nan 0.000 0.467 176 E N 0.641 120.811 120.200 -0.051 0.000 2.208 176 E HA 0.007 4.359 4.350 0.002 0.000 0.193 176 E C 1.866 178.467 176.600 0.002 0.000 0.988 176 E CA 0.709 57.105 56.400 -0.007 0.000 0.828 176 E CB -0.174 29.528 29.700 0.003 0.000 0.763 176 E HN 0.466 nan 8.360 nan 0.000 0.478 177 I N 1.648 122.163 120.570 -0.091 0.000 2.193 177 I HA -0.206 3.966 4.170 0.002 0.000 0.240 177 I C 2.154 178.232 176.117 -0.065 0.000 1.084 177 I CA 1.423 62.650 61.300 -0.122 0.000 1.365 177 I CB -1.103 36.741 38.000 -0.260 0.000 1.064 177 I HN 0.129 nan 8.210 nan 0.000 0.410 178 E N 0.834 120.950 120.200 -0.139 0.000 2.058 178 E HA -0.252 4.100 4.350 0.002 0.000 0.194 178 E C 2.024 178.641 176.600 0.028 0.000 0.997 178 E CA 1.408 57.723 56.400 -0.141 0.000 0.801 178 E CB -0.199 29.425 29.700 -0.127 0.000 0.746 178 E HN 0.553 nan 8.360 nan 0.000 0.450 179 E N 0.212 120.448 120.200 0.061 0.000 2.085 179 E HA -0.235 4.117 4.350 0.002 0.000 0.194 179 E C 1.911 178.625 176.600 0.189 0.000 0.994 179 E CA 1.185 57.653 56.400 0.113 0.000 0.801 179 E CB -0.265 29.484 29.700 0.081 0.000 0.743 179 E HN 0.313 nan 8.360 nan 0.000 0.453 180 Y N 1.260 121.597 120.300 0.061 0.000 2.081 180 Y HA -0.319 4.232 4.550 0.002 0.000 0.280 180 Y C 2.341 178.346 175.900 0.176 0.000 1.163 180 Y CA 1.833 60.000 58.100 0.112 0.000 1.135 180 Y CB -0.373 38.125 38.460 0.063 0.000 0.970 180 Y HN 0.019 nan 8.280 nan 0.000 0.498 181 A N -0.153 122.896 122.820 0.381 0.000 1.940 181 A HA -0.234 4.087 4.320 0.002 0.000 0.219 181 A C 2.083 179.850 177.584 0.305 0.000 1.176 181 A CA 2.080 54.327 52.037 0.350 0.000 0.631 181 A CB -0.611 18.534 19.000 0.241 0.000 0.814 181 A HN 0.486 nan 8.150 nan 0.000 0.446 182 K N -1.107 119.450 120.400 0.261 0.000 1.984 182 K HA -0.037 4.284 4.320 0.002 0.000 0.209 182 K C 1.572 178.258 176.600 0.144 0.000 1.046 182 K CA 1.528 57.944 56.287 0.214 0.000 0.934 182 K CB -0.568 32.046 32.500 0.191 0.000 0.717 182 K HN 0.434 nan 8.250 nan 0.000 0.438 183 F N 1.557 121.515 119.950 0.014 0.000 2.287 183 F HA -0.215 4.313 4.527 0.002 0.000 0.301 183 F C 1.081 176.844 175.800 -0.061 0.000 1.069 183 F CA 1.488 59.467 58.000 -0.036 0.000 1.372 183 F CB 0.265 39.218 39.000 -0.078 0.000 1.056 183 F HN -0.094 nan 8.300 nan 0.000 0.523 184 K N 0.188 120.537 120.400 -0.084 0.000 2.358 184 K HA 0.244 4.565 4.320 0.002 0.000 0.197 184 K C 1.168 177.748 176.600 -0.033 0.000 1.025 184 K CA 0.672 56.881 56.287 -0.131 0.000 1.104 184 K CB -0.082 32.369 32.500 -0.081 0.000 0.855 184 K HN 0.279 nan 8.250 nan 0.000 0.531 185 G N 2.588 111.393 108.800 0.008 0.000 2.356 185 G HA2 -0.266 3.696 3.960 0.002 0.000 0.296 185 G HA3 -0.266 3.696 3.960 0.002 0.000 0.296 185 G C -0.033 174.944 174.900 0.129 0.000 1.022 185 G CA 0.262 45.389 45.100 0.046 0.000 0.961 185 G HN 0.200 nan 8.290 nan 0.000 0.510 186 L N -1.137 120.231 121.223 0.242 0.000 2.379 186 L HA 0.688 5.029 4.340 0.002 0.000 0.269 186 L C 1.097 178.197 176.870 0.383 0.000 1.084 186 L CA -0.968 54.085 54.840 0.355 0.000 0.802 186 L CB 1.196 43.523 42.059 0.448 0.000 1.175 186 L HN 0.209 nan 8.230 nan 0.000 0.448 187 R N 0.682 121.423 120.500 0.402 0.000 2.787 187 R HA 0.665 5.007 4.340 0.002 0.000 0.271 187 R C -1.489 175.111 176.300 0.501 0.000 0.993 187 R CA -0.431 55.809 56.100 0.235 0.000 0.993 187 R CB 1.961 32.451 30.300 0.317 0.000 1.155 187 R HN 0.649 nan 8.270 nan 0.000 0.486 188 W N -0.267 120.992 121.300 -0.069 0.000 2.937 188 W HA 0.509 5.170 4.660 0.002 0.000 0.360 188 W C -1.541 174.508 176.519 -0.783 0.000 1.215 188 W CA -1.098 55.969 57.345 -0.463 0.000 1.183 188 W CB -0.135 29.210 29.460 -0.192 0.000 1.458 188 W HN 0.426 nan 8.180 nan 0.000 0.574 189 V N -0.496 119.130 119.914 -0.479 0.000 3.211 189 V HA 0.843 4.964 4.120 0.002 0.000 0.319 189 V C -0.901 175.221 176.094 0.048 0.000 1.096 189 V CA -0.760 61.320 62.300 -0.367 0.000 1.029 189 V CB 1.676 33.270 31.823 -0.382 0.000 1.137 189 V HN 0.858 nan 8.190 nan 0.000 0.453 190 E N 0.719 120.920 120.200 0.001 0.000 2.287 190 E HA 0.284 4.635 4.350 0.002 0.000 0.274 190 E C -1.509 175.111 176.600 0.034 0.000 0.896 190 E CA -0.629 55.817 56.400 0.077 0.000 0.788 190 E CB 1.515 31.308 29.700 0.154 0.000 1.244 190 E HN 1.024 nan 8.360 nan 0.000 0.408 191 D N 3.305 123.724 120.400 0.031 0.000 2.570 191 D HA -0.111 4.530 4.640 0.002 0.000 0.243 191 D C -0.206 176.125 176.300 0.051 0.000 1.171 191 D CA 0.745 54.769 54.000 0.041 0.000 0.879 191 D CB 0.792 41.612 40.800 0.033 0.000 1.143 191 D HN 0.354 nan 8.370 nan 0.000 0.511 192 E N 2.031 122.268 120.200 0.062 0.000 2.303 192 E HA 0.103 4.455 4.350 0.002 0.000 0.211 192 E C 0.457 177.100 176.600 0.071 0.000 1.223 192 E CA 0.069 56.510 56.400 0.067 0.000 1.344 192 E CB 0.105 29.840 29.700 0.058 0.000 1.299 192 E HN 0.469 nan 8.360 nan 0.000 0.441 193 T N -3.047 111.546 114.554 0.065 0.000 3.516 193 T HA 0.255 4.606 4.350 0.002 0.000 0.300 193 T C 0.083 174.810 174.700 0.046 0.000 0.995 193 T CA -0.751 61.385 62.100 0.060 0.000 0.982 193 T CB -0.198 68.703 68.868 0.055 0.000 1.199 193 T HN -0.130 nan 8.240 nan 0.000 0.481 194 N N 1.354 120.069 118.700 0.025 0.000 2.445 194 N HA 0.469 5.210 4.740 0.002 0.000 0.264 194 N C -0.749 174.692 175.510 -0.114 0.000 1.227 194 N CA -0.347 52.626 53.050 -0.127 0.000 0.963 194 N CB -0.060 38.267 38.487 -0.267 0.000 1.188 194 N HN 0.406 nan 8.380 nan 0.000 0.491 195 Y N -1.149 118.990 120.300 -0.269 0.000 2.987 195 Y HA -0.212 4.339 4.550 0.002 0.000 0.177 195 Y C -0.162 175.690 175.900 -0.079 0.000 1.560 195 Y CA 0.329 58.269 58.100 -0.266 0.000 0.893 195 Y CB -1.295 37.038 38.460 -0.212 0.000 1.372 195 Y HN 0.461 nan 8.280 nan 0.000 0.397 196 E N 0.291 120.540 120.200 0.082 0.000 3.909 196 E HA 0.209 4.561 4.350 0.002 0.000 0.236 196 E C 0.662 177.305 176.600 0.071 0.000 1.222 196 E CA -0.092 56.352 56.400 0.073 0.000 1.205 196 E CB 0.773 30.509 29.700 0.060 0.000 1.249 196 E HN 0.332 nan 8.360 nan 0.000 0.411 197 V N 0.260 120.218 119.914 0.072 0.000 2.660 197 V HA -0.295 3.826 4.120 0.002 0.000 0.257 197 V C 2.038 178.155 176.094 0.038 0.000 1.088 197 V CA 2.103 64.440 62.300 0.061 0.000 1.106 197 V CB -0.614 31.242 31.823 0.055 0.000 0.686 197 V HN 0.332 nan 8.190 nan 0.000 0.481 198 S N -0.392 115.327 115.700 0.033 0.000 2.382 198 S HA -0.005 4.466 4.470 0.002 0.000 0.228 198 S C 0.802 175.413 174.600 0.018 0.000 1.027 198 S CA 0.713 58.926 58.200 0.022 0.000 0.991 198 S CB -0.291 62.920 63.200 0.020 0.000 0.823 198 S HN 0.436 nan 8.310 nan 0.000 0.469 199 I N 3.284 123.867 120.570 0.022 0.000 2.363 199 I HA 0.236 4.407 4.170 0.002 0.000 0.292 199 I C -1.695 174.426 176.117 0.008 0.000 1.075 199 I CA -2.362 58.947 61.300 0.014 0.000 1.333 199 I CB 0.792 38.803 38.000 0.020 0.000 1.415 199 I HN -0.074 nan 8.210 nan 0.000 0.502 200 P HA -0.270 nan 4.420 nan 0.000 0.217 200 P C 1.714 178.995 177.300 -0.031 0.000 1.162 200 P CA 1.241 64.331 63.100 -0.018 0.000 0.901 200 P CB 0.119 31.801 31.700 -0.030 0.000 0.793 201 R N 0.100 120.574 120.500 -0.043 0.000 2.185 201 R HA -0.166 4.175 4.340 0.002 0.000 0.247 201 R C 1.645 177.911 176.300 -0.055 0.000 1.159 201 R CA 2.100 58.165 56.100 -0.060 0.000 0.988 201 R CB -1.448 28.819 30.300 -0.054 0.000 0.871 201 R HN 0.343 nan 8.270 nan 0.000 0.458 202 N N -0.941 117.751 118.700 -0.013 0.000 2.402 202 N HA -0.020 4.721 4.740 0.002 0.000 0.174 202 N C 1.637 177.178 175.510 0.052 0.000 1.027 202 N CA 0.365 53.435 53.050 0.034 0.000 0.891 202 N CB -0.061 38.495 38.487 0.114 0.000 1.016 202 N HN 0.162 nan 8.380 nan 0.000 0.439 203 R N 1.654 122.173 120.500 0.032 0.000 2.083 203 R HA -0.057 4.284 4.340 0.002 0.000 0.237 203 R C 2.044 178.341 176.300 -0.005 0.000 1.137 203 R CA 1.175 57.294 56.100 0.032 0.000 0.951 203 R CB -0.218 30.092 30.300 0.016 0.000 0.851 203 R HN 0.155 nan 8.270 nan 0.000 0.434 204 I N 0.331 120.875 120.570 -0.043 0.000 2.226 204 I HA -0.298 3.873 4.170 0.002 0.000 0.245 204 I C 2.835 178.880 176.117 -0.119 0.000 1.100 204 I CA 1.427 62.679 61.300 -0.079 0.000 1.374 204 I CB -0.299 37.645 38.000 -0.095 0.000 1.057 204 I HN 0.277 nan 8.210 nan 0.000 0.413 205 R N 0.030 120.429 120.500 -0.167 0.000 2.066 205 R HA -0.157 4.184 4.340 0.002 0.000 0.232 205 R C 2.255 178.333 176.300 -0.370 0.000 1.131 205 R CA 1.500 57.420 56.100 -0.300 0.000 0.955 205 R CB -0.161 29.882 30.300 -0.428 0.000 0.851 205 R HN 0.420 nan 8.270 nan 0.000 0.432 206 H N -1.181 117.859 119.070 -0.050 0.000 2.547 206 H HA 0.126 4.683 4.556 0.002 0.000 0.272 206 H C 1.597 176.919 175.328 -0.010 0.000 0.971 206 H CA 0.727 56.757 56.048 -0.029 0.000 1.245 206 H CB 0.530 30.281 29.762 -0.017 0.000 1.440 206 H HN 0.190 nan 8.280 nan 0.000 0.540 207 R N -0.238 120.299 120.500 0.063 0.000 2.225 207 R HA 0.093 4.435 4.340 0.002 0.000 0.194 207 R C 1.998 178.294 176.300 -0.008 0.000 0.949 207 R CA 0.274 56.397 56.100 0.038 0.000 1.088 207 R CB 0.561 30.885 30.300 0.041 0.000 1.106 207 R HN -0.069 nan 8.270 nan 0.000 0.566 208 V N 0.548 120.440 119.914 -0.037 0.000 2.379 208 V HA -0.104 4.017 4.120 0.002 0.000 0.243 208 V C 1.865 177.909 176.094 -0.083 0.000 1.035 208 V CA 1.195 63.457 62.300 -0.063 0.000 1.035 208 V CB -0.178 31.596 31.823 -0.080 0.000 0.673 208 V HN 0.155 nan 8.190 nan 0.000 0.457 209 I N 0.290 120.799 120.570 -0.103 0.000 2.286 209 I HA -0.106 4.066 4.170 0.002 0.000 0.248 209 I C -0.290 175.780 176.117 -0.078 0.000 1.115 209 I CA 1.802 63.035 61.300 -0.112 0.000 1.392 209 I CB -1.490 36.428 38.000 -0.137 0.000 1.065 209 I HN 0.323 nan 8.210 nan 0.000 0.418 210 P HA -0.129 nan 4.420 nan 0.000 0.217 210 P C 1.570 178.854 177.300 -0.026 0.000 1.150 210 P CA 1.165 64.247 63.100 -0.029 0.000 0.832 210 P CB 0.040 31.738 31.700 -0.003 0.000 0.787 211 E N -0.286 119.897 120.200 -0.029 0.000 2.028 211 E HA -0.108 4.244 4.350 0.002 0.000 0.191 211 E C 2.135 178.712 176.600 -0.037 0.000 0.988 211 E CA 1.035 57.418 56.400 -0.027 0.000 0.799 211 E CB -1.013 28.670 29.700 -0.029 0.000 0.755 211 E HN 0.279 nan 8.360 nan 0.000 0.447 212 L N 0.792 121.983 121.223 -0.054 0.000 2.127 212 L HA -0.191 4.151 4.340 0.002 0.000 0.211 212 L C 2.364 179.205 176.870 -0.048 0.000 1.089 212 L CA 1.202 56.005 54.840 -0.061 0.000 0.757 212 L CB -0.361 41.645 42.059 -0.089 0.000 0.899 212 L HN 0.045 nan 8.230 nan 0.000 0.434 213 K N -0.442 119.930 120.400 -0.045 0.000 2.442 213 K HA -0.072 4.250 4.320 0.002 0.000 0.198 213 K C 2.011 178.598 176.600 -0.022 0.000 1.042 213 K CA 0.412 56.679 56.287 -0.033 0.000 0.958 213 K CB 0.052 32.532 32.500 -0.033 0.000 0.766 213 K HN 0.245 nan 8.250 nan 0.000 0.474 214 R N 0.306 120.793 120.500 -0.021 0.000 2.240 214 R HA 0.050 4.391 4.340 0.002 0.000 0.203 214 R C 1.764 178.055 176.300 -0.015 0.000 1.011 214 R CA 0.618 56.710 56.100 -0.014 0.000 1.007 214 R CB 0.138 30.430 30.300 -0.013 0.000 0.911 214 R HN 0.166 nan 8.270 nan 0.000 0.468 215 I N -0.059 120.500 120.570 -0.020 0.000 2.556 215 I HA -0.026 4.146 4.170 0.002 0.000 0.251 215 I C 0.528 176.636 176.117 -0.015 0.000 1.105 215 I CA 0.588 61.877 61.300 -0.018 0.000 1.436 215 I CB -0.643 37.343 38.000 -0.024 0.000 1.139 215 I HN -0.050 nan 8.210 nan 0.000 0.438 216 N N 1.362 120.051 118.700 -0.018 0.000 2.540 216 N HA 0.060 4.801 4.740 0.002 0.000 0.275 216 N C 0.742 176.244 175.510 -0.013 0.000 1.053 216 N CA -0.165 52.878 53.050 -0.012 0.000 0.876 216 N CB 1.272 39.753 38.487 -0.009 0.000 1.284 216 N HN 0.256 nan 8.380 nan 0.000 0.518 217 E N 2.012 122.206 120.200 -0.010 0.000 2.265 217 E HA -0.140 4.211 4.350 0.002 0.000 0.196 217 E C -0.410 176.186 176.600 -0.007 0.000 0.996 217 E CA 1.057 57.451 56.400 -0.009 0.000 0.832 217 E CB -0.077 29.619 29.700 -0.006 0.000 0.756 217 E HN 0.370 nan 8.360 nan 0.000 0.491 218 N N 0.554 119.252 118.700 -0.003 0.000 2.839 218 N HA 0.120 4.861 4.740 0.002 0.000 0.314 218 N C 0.228 175.745 175.510 0.013 0.000 1.449 218 N CA -0.218 52.834 53.050 0.004 0.000 1.050 218 N CB 0.875 39.365 38.487 0.005 0.000 1.364 218 N HN 0.094 nan 8.380 nan 0.000 0.512 219 L N 0.540 121.765 121.223 0.003 0.000 1.994 219 L HA -0.127 4.214 4.340 0.002 0.000 0.208 219 L C 1.572 178.473 176.870 0.051 0.000 1.071 219 L CA 2.012 56.856 54.840 0.007 0.000 0.745 219 L CB -0.196 41.838 42.059 -0.042 0.000 0.892 219 L HN 0.262 nan 8.230 nan 0.000 0.431 220 E N -0.317 119.902 120.200 0.031 0.000 2.070 220 E HA -0.240 4.111 4.350 0.002 0.000 0.197 220 E C 1.928 178.610 176.600 0.136 0.000 1.004 220 E CA 1.740 58.191 56.400 0.084 0.000 0.805 220 E CB -0.358 29.369 29.700 0.046 0.000 0.744 220 E HN 0.509 nan 8.360 nan 0.000 0.451 221 D N -0.636 119.807 120.400 0.072 0.000 2.224 221 D HA -0.080 4.561 4.640 0.002 0.000 0.205 221 D C 1.886 178.212 176.300 0.043 0.000 0.965 221 D CA 1.047 55.074 54.000 0.045 0.000 0.852 221 D CB -0.152 40.656 40.800 0.013 0.000 0.947 221 D HN 0.128 nan 8.370 nan 0.000 0.494 222 T N -0.443 114.151 114.554 0.065 0.000 2.978 222 T HA -0.086 4.265 4.350 0.002 0.000 0.262 222 T C 1.575 176.325 174.700 0.083 0.000 1.063 222 T CA 0.230 62.362 62.100 0.054 0.000 1.140 222 T CB -0.153 68.745 68.868 0.050 0.000 0.886 222 T HN 0.044 nan 8.240 nan 0.000 0.470 223 F N 1.551 121.484 119.950 -0.029 0.000 2.113 223 F HA 0.069 4.597 4.527 0.002 0.000 0.297 223 F C 1.811 177.596 175.800 -0.025 0.000 1.103 223 F CA 0.807 58.788 58.000 -0.032 0.000 1.248 223 F CB -0.751 38.221 39.000 -0.047 0.000 0.999 223 F HN 0.126 nan 8.300 nan 0.000 0.475 224 L N 1.348 122.512 121.223 -0.098 0.000 2.021 224 L HA -0.265 4.076 4.340 0.002 0.000 0.215 224 L C 2.287 179.057 176.870 -0.168 0.000 1.074 224 L CA 2.060 56.797 54.840 -0.171 0.000 0.760 224 L CB -1.016 41.035 42.059 -0.012 0.000 0.889 224 L HN 0.145 nan 8.230 nan 0.000 0.433 225 K N -1.099 119.239 120.400 -0.103 0.000 2.009 225 K HA -0.260 4.061 4.320 0.002 0.000 0.210 225 K C 2.161 178.696 176.600 -0.109 0.000 1.049 225 K CA 2.066 58.305 56.287 -0.080 0.000 0.929 225 K CB -0.456 32.015 32.500 -0.048 0.000 0.714 225 K HN 0.429 nan 8.250 nan 0.000 0.440 226 M N 1.198 120.713 119.600 -0.142 0.000 2.106 226 M HA -0.223 4.258 4.480 0.002 0.000 0.259 226 M C 1.999 178.188 176.300 -0.186 0.000 1.068 226 M CA 1.711 56.927 55.300 -0.139 0.000 1.100 226 M CB -0.120 32.405 32.600 -0.124 0.000 1.351 226 M HN -0.008 nan 8.290 nan 0.000 0.404 227 V N 0.942 120.656 119.914 -0.333 0.000 2.255 227 V HA -0.327 3.794 4.120 0.002 0.000 0.247 227 V C 2.246 178.272 176.094 -0.114 0.000 1.051 227 V CA 2.210 64.342 62.300 -0.279 0.000 1.018 227 V CB -0.805 30.781 31.823 -0.395 0.000 0.641 227 V HN 0.517 nan 8.190 nan 0.000 0.445 228 K N -0.404 119.952 120.400 -0.073 0.000 2.113 228 K HA -0.172 4.150 4.320 0.002 0.000 0.208 228 K C 1.991 178.577 176.600 -0.024 0.000 1.047 228 K CA 1.607 57.886 56.287 -0.013 0.000 0.928 228 K CB -0.383 32.121 32.500 0.006 0.000 0.716 228 K HN 0.369 nan 8.250 nan 0.000 0.446 229 V N 1.521 121.410 119.914 -0.041 0.000 2.379 229 V HA -0.180 3.941 4.120 0.002 0.000 0.245 229 V C 2.116 178.194 176.094 -0.025 0.000 1.044 229 V CA 1.404 63.685 62.300 -0.032 0.000 1.036 229 V CB -0.351 31.451 31.823 -0.034 0.000 0.664 229 V HN 0.270 nan 8.190 nan 0.000 0.453 230 L N -0.650 120.551 121.223 -0.036 0.000 2.109 230 L HA -0.080 4.261 4.340 0.002 0.000 0.207 230 L C 2.765 179.627 176.870 -0.014 0.000 1.086 230 L CA 1.260 56.087 54.840 -0.022 0.000 0.760 230 L CB -0.625 41.415 42.059 -0.031 0.000 0.910 230 L HN 0.228 nan 8.230 nan 0.000 0.437 231 R N 0.303 120.790 120.500 -0.022 0.000 2.105 231 R HA -0.171 4.170 4.340 0.002 0.000 0.239 231 R C 2.412 178.715 176.300 0.004 0.000 1.135 231 R CA 1.486 57.578 56.100 -0.013 0.000 0.967 231 R CB -0.443 29.848 30.300 -0.014 0.000 0.861 231 R HN 0.360 nan 8.270 nan 0.000 0.442 232 A N 1.266 124.090 122.820 0.006 0.000 1.929 232 A HA -0.144 4.178 4.320 0.002 0.000 0.216 232 A C 1.786 179.402 177.584 0.054 0.000 1.176 232 A CA 1.128 53.178 52.037 0.020 0.000 0.628 232 A CB -0.179 18.821 19.000 -0.000 0.000 0.816 232 A HN 0.311 nan 8.150 nan 0.000 0.444 233 E N -0.715 119.513 120.200 0.048 0.000 2.285 233 E HA -0.119 4.232 4.350 0.002 0.000 0.194 233 E C 2.156 178.829 176.600 0.121 0.000 0.997 233 E CA 0.528 56.986 56.400 0.097 0.000 0.845 233 E CB -0.126 29.608 29.700 0.058 0.000 0.782 233 E HN 0.574 nan 8.360 nan 0.000 0.491 234 R N 1.736 122.273 120.500 0.061 0.000 2.075 234 R HA -0.118 4.223 4.340 0.002 0.000 0.226 234 R C 2.077 178.398 176.300 0.034 0.000 1.114 234 R CA 1.160 57.278 56.100 0.031 0.000 0.972 234 R CB -0.031 30.268 30.300 -0.001 0.000 0.869 234 R HN 0.124 nan 8.270 nan 0.000 0.437 235 E N -0.210 120.019 120.200 0.049 0.000 2.049 235 E HA -0.258 4.093 4.350 0.002 0.000 0.198 235 E C 1.780 178.431 176.600 0.086 0.000 1.007 235 E CA 1.778 58.208 56.400 0.050 0.000 0.809 235 E CB -0.324 29.409 29.700 0.055 0.000 0.749 235 E HN 0.343 nan 8.360 nan 0.000 0.450 236 F N 1.098 121.037 119.950 -0.019 0.000 2.102 236 F HA -0.146 4.382 4.527 0.002 0.000 0.298 236 F C 1.947 177.739 175.800 -0.014 0.000 1.105 236 F CA 1.360 59.352 58.000 -0.014 0.000 1.239 236 F CB -0.293 38.699 39.000 -0.013 0.000 0.991 236 F HN 0.015 nan 8.300 nan 0.000 0.474 237 L N 0.111 121.272 121.223 -0.103 0.000 2.046 237 L HA -0.216 4.125 4.340 0.002 0.000 0.208 237 L C 2.434 179.187 176.870 -0.195 0.000 1.077 237 L CA 1.754 56.469 54.840 -0.207 0.000 0.747 237 L CB -0.803 41.224 42.059 -0.054 0.000 0.896 237 L HN 0.179 nan 8.230 nan 0.000 0.432 238 E N -0.005 120.125 120.200 -0.116 0.000 2.038 238 E HA -0.259 4.092 4.350 0.002 0.000 0.195 238 E C 2.088 178.616 176.600 -0.120 0.000 1.000 238 E CA 1.508 57.848 56.400 -0.100 0.000 0.803 238 E CB -0.110 29.553 29.700 -0.063 0.000 0.750 238 E HN 0.488 nan 8.360 nan 0.000 0.448 239 E N 0.578 120.704 120.200 -0.124 0.000 2.033 239 E HA -0.230 4.121 4.350 0.002 0.000 0.199 239 E C 2.118 178.615 176.600 -0.172 0.000 1.011 239 E CA 1.213 57.542 56.400 -0.117 0.000 0.815 239 E CB -0.023 29.627 29.700 -0.084 0.000 0.755 239 E HN 0.157 nan 8.360 nan 0.000 0.451 240 E N 0.050 120.050 120.200 -0.333 0.000 2.209 240 E HA -0.179 4.172 4.350 0.002 0.000 0.196 240 E C 1.833 178.323 176.600 -0.184 0.000 0.993 240 E CA 1.030 57.235 56.400 -0.324 0.000 0.819 240 E CB -0.227 29.128 29.700 -0.574 0.000 0.745 240 E HN 0.293 nan 8.360 nan 0.000 0.477 241 A N 0.948 123.672 122.820 -0.160 0.000 1.898 241 A HA -0.139 4.183 4.320 0.002 0.000 0.214 241 A C 2.135 179.700 177.584 -0.032 0.000 1.183 241 A CA 0.805 52.789 52.037 -0.089 0.000 0.622 241 A CB -0.223 18.719 19.000 -0.097 0.000 0.824 241 A HN 0.066 nan 8.150 nan 0.000 0.444 242 Q N 0.357 120.129 119.800 -0.046 0.000 2.045 242 Q HA -0.230 4.112 4.340 0.002 0.000 0.206 242 Q C 2.015 178.046 176.000 0.052 0.000 0.991 242 Q CA 2.116 57.924 55.803 0.008 0.000 0.851 242 Q CB -0.348 28.380 28.738 -0.016 0.000 0.911 242 Q HN 0.734 nan 8.270 nan 0.000 0.418 243 K N 0.208 120.608 120.400 -0.001 0.000 2.026 243 K HA -0.166 4.156 4.320 0.002 0.000 0.208 243 K C 2.160 178.761 176.600 0.002 0.000 1.048 243 K CA 1.029 57.314 56.287 -0.004 0.000 0.929 243 K CB -0.300 32.183 32.500 -0.028 0.000 0.713 243 K HN 0.050 nan 8.250 nan 0.000 0.439 244 L N 0.500 121.723 121.223 -0.000 0.000 2.046 244 L HA -0.193 4.148 4.340 0.002 0.000 0.208 244 L C 2.227 179.116 176.870 0.032 0.000 1.077 244 L CA 1.586 56.425 54.840 -0.001 0.000 0.747 244 L CB -0.636 41.417 42.059 -0.010 0.000 0.896 244 L HN 0.151 nan 8.230 nan 0.000 0.432 245 Y N 1.090 121.350 120.300 -0.067 0.000 2.097 245 Y HA -0.355 4.197 4.550 0.002 0.000 0.282 245 Y C 2.730 178.584 175.900 -0.076 0.000 1.152 245 Y CA 2.611 60.669 58.100 -0.070 0.000 1.136 245 Y CB -0.499 37.925 38.460 -0.059 0.000 0.975 245 Y HN 0.384 nan 8.280 nan 0.000 0.498 246 K N 0.246 120.616 120.400 -0.050 0.000 2.063 246 K HA -0.244 4.078 4.320 0.002 0.000 0.208 246 K C 1.949 178.461 176.600 -0.147 0.000 1.048 246 K CA 2.135 58.340 56.287 -0.137 0.000 0.928 246 K CB -0.426 32.054 32.500 -0.034 0.000 0.713 246 K HN 0.479 nan 8.250 nan 0.000 0.442 247 E N 0.264 120.404 120.200 -0.099 0.000 2.118 247 E HA -0.144 4.207 4.350 0.002 0.000 0.195 247 E C 1.593 178.115 176.600 -0.130 0.000 0.992 247 E CA 1.365 57.710 56.400 -0.092 0.000 0.804 247 E CB 0.150 29.809 29.700 -0.068 0.000 0.741 247 E HN 0.198 nan 8.360 nan 0.000 0.458 248 V N 0.501 120.309 119.914 -0.176 0.000 3.458 248 V HA -0.072 4.049 4.120 0.002 0.000 0.166 248 V C 0.734 176.655 176.094 -0.289 0.000 1.224 248 V CA -0.272 61.895 62.300 -0.222 0.000 1.448 248 V CB -0.285 31.421 31.823 -0.196 0.000 1.279 248 V HN 0.167 nan 8.190 nan 0.000 0.446 249 K N 1.660 121.808 120.400 -0.420 0.000 4.788 249 K HA -0.234 4.087 4.320 0.002 0.000 0.269 249 K C -0.434 175.998 176.600 -0.279 0.000 0.678 249 K CA 0.495 56.487 56.287 -0.493 0.000 0.716 249 K CB -0.393 31.570 32.500 -0.895 0.000 2.155 249 K HN 0.265 nan 8.250 nan 0.000 0.370 250 K N 2.244 122.616 120.400 -0.046 0.000 3.045 250 K HA 0.260 4.582 4.320 0.002 0.000 0.214 250 K C 0.271 176.927 176.600 0.092 0.000 1.213 250 K CA 0.299 56.627 56.287 0.068 0.000 1.111 250 K CB 0.937 33.572 32.500 0.226 0.000 1.454 250 K HN 0.821 nan 8.250 nan 0.000 0.498 251 G N 0.823 109.600 108.800 -0.038 0.000 2.357 251 G HA2 -0.194 3.767 3.960 0.002 0.000 0.289 251 G HA3 -0.194 3.767 3.960 0.002 0.000 0.289 251 G C -0.223 174.614 174.900 -0.105 0.000 1.302 251 G CA -0.740 44.318 45.100 -0.070 0.000 0.936 251 G HN 0.272 nan 8.290 nan 0.000 0.513 252 N N -0.703 117.956 118.700 -0.068 0.000 2.626 252 N HA 0.158 4.899 4.740 0.002 0.000 0.193 252 N C 0.904 176.372 175.510 -0.069 0.000 1.213 252 N CA 1.266 54.291 53.050 -0.042 0.000 0.914 252 N CB -0.155 38.359 38.487 0.045 0.000 0.994 252 N HN 0.617 nan 8.380 nan 0.000 0.447 253 c N -1.305 117.257 118.600 -0.065 0.000 3.933 253 c HA 0.745 5.316 4.570 0.002 0.000 0.208 253 c C -0.239 173.793 174.090 -0.097 0.000 3.191 253 c CA -0.632 55.723 56.329 0.044 0.000 1.883 253 c CB -0.169 42.547 42.510 0.343 0.000 3.793 253 c HN 0.345 nan 8.230 nan 0.000 0.469 254 L N 0.101 121.414 121.223 0.149 0.000 3.119 254 L HA 0.483 4.825 4.340 0.002 0.000 0.283 254 L C -2.139 174.359 176.870 -0.621 0.000 1.028 254 L CA 0.040 54.770 54.840 -0.182 0.000 0.975 254 L CB 1.606 43.618 42.059 -0.078 0.000 1.543 254 L HN 0.710 nan 8.230 nan 0.000 0.390 255 D N -0.555 119.451 120.400 -0.658 0.000 2.362 255 D HA 0.473 5.115 4.640 0.002 0.000 0.247 255 D C 0.246 176.297 176.300 -0.416 0.000 1.050 255 D CA -0.270 53.226 54.000 -0.841 0.000 0.839 255 D CB 2.164 42.543 40.800 -0.702 0.000 1.283 255 D HN 0.222 nan 8.370 nan 0.000 0.477 256 V N 3.654 123.364 119.914 -0.341 0.000 2.535 256 V HA -0.018 4.103 4.120 0.002 0.000 0.246 256 V C 1.628 177.627 176.094 -0.159 0.000 1.045 256 V CA 1.011 63.203 62.300 -0.180 0.000 1.058 256 V CB -0.404 31.346 31.823 -0.123 0.000 0.689 256 V HN 0.575 nan 8.190 nan 0.000 0.461 257 K N 0.584 120.871 120.400 -0.190 0.000 3.006 257 K HA 0.072 4.394 4.320 0.002 0.000 0.265 257 K C 0.919 177.435 176.600 -0.141 0.000 1.279 257 K CA 0.364 56.569 56.287 -0.138 0.000 1.229 257 K CB -0.234 32.197 32.500 -0.114 0.000 1.555 257 K HN 0.331 nan 8.250 nan 0.000 0.300 258 K N 0.020 120.339 120.400 -0.136 0.000 2.948 258 K HA 0.095 4.416 4.320 0.002 0.000 0.182 258 K C 0.914 177.461 176.600 -0.088 0.000 1.750 258 K CA -0.275 55.942 56.287 -0.116 0.000 1.390 258 K CB 0.141 32.553 32.500 -0.147 0.000 1.986 258 K HN 0.155 nan 8.250 nan 0.000 0.628 259 L N 2.279 123.447 121.223 -0.091 0.000 2.240 259 L HA 0.041 4.382 4.340 0.002 0.000 0.211 259 L C 2.114 178.954 176.870 -0.049 0.000 1.106 259 L CA 1.571 56.376 54.840 -0.058 0.000 0.793 259 L CB -0.561 41.472 42.059 -0.043 0.000 0.927 259 L HN 0.258 nan 8.230 nan 0.000 0.446 260 K N 0.484 120.850 120.400 -0.056 0.000 2.002 260 K HA -0.170 4.151 4.320 0.002 0.000 0.209 260 K C 1.284 177.863 176.600 -0.036 0.000 1.048 260 K CA 1.306 57.566 56.287 -0.045 0.000 0.930 260 K CB 0.063 32.533 32.500 -0.049 0.000 0.714 260 K HN 0.224 nan 8.250 nan 0.000 0.438 261 E N 0.686 120.863 120.200 -0.039 0.000 2.359 261 E HA 0.005 4.356 4.350 0.002 0.000 0.187 261 E C -0.486 176.098 176.600 -0.026 0.000 1.081 261 E CA 0.140 56.522 56.400 -0.030 0.000 0.929 261 E CB 0.493 30.176 29.700 -0.030 0.000 1.086 261 E HN 0.120 nan 8.360 nan 0.000 0.462 262 K N 0.822 121.206 120.400 -0.028 0.000 2.166 262 K HA 0.398 4.719 4.320 0.002 0.000 0.245 262 K C -2.571 174.018 176.600 -0.018 0.000 0.967 262 K CA -2.515 53.758 56.287 -0.024 0.000 0.863 262 K CB 0.721 33.203 32.500 -0.030 0.000 1.107 262 K HN -0.188 nan 8.250 nan 0.000 0.436 263 P HA -0.079 nan 4.420 nan 0.000 0.261 263 P C 0.874 178.168 177.300 -0.009 0.000 1.173 263 P CA -0.037 63.058 63.100 -0.007 0.000 0.760 263 P CB 0.392 32.089 31.700 -0.004 0.000 0.783 264 L N 4.892 126.113 121.223 -0.003 0.000 2.129 264 L HA -0.248 4.094 4.340 0.002 0.000 0.212 264 L C 2.048 178.916 176.870 -0.003 0.000 1.087 264 L CA 2.392 57.230 54.840 -0.003 0.000 0.757 264 L CB -1.306 40.757 42.059 0.006 0.000 0.896 264 L HN 0.446 nan 8.230 nan 0.000 0.434 265 A N -0.772 122.047 122.820 -0.000 0.000 1.877 265 A HA -0.138 4.183 4.320 0.002 0.000 0.216 265 A C 2.200 179.771 177.584 -0.022 0.000 1.186 265 A CA 1.953 53.988 52.037 -0.004 0.000 0.620 265 A CB -0.731 18.270 19.000 0.003 0.000 0.822 265 A HN 0.496 nan 8.150 nan 0.000 0.443 266 L N -1.211 119.993 121.223 -0.031 0.000 2.179 266 L HA -0.120 4.222 4.340 0.002 0.000 0.208 266 L C 2.770 179.625 176.870 -0.025 0.000 1.096 266 L CA 1.311 56.125 54.840 -0.043 0.000 0.779 266 L CB -0.589 41.436 42.059 -0.056 0.000 0.922 266 L HN 0.561 nan 8.230 nan 0.000 0.443 267 Q N 0.748 120.536 119.800 -0.019 0.000 2.112 267 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 267 Q C 2.342 178.333 176.000 -0.014 0.000 0.987 267 Q CA 1.827 57.622 55.803 -0.014 0.000 0.858 267 Q CB 0.104 28.831 28.738 -0.019 0.000 0.905 267 Q HN 0.386 nan 8.270 nan 0.000 0.420 268 R N -0.661 119.827 120.500 -0.021 0.000 2.075 268 R HA 0.033 4.374 4.340 0.002 0.000 0.226 268 R C 2.468 178.750 176.300 -0.029 0.000 1.114 268 R CA 0.993 57.075 56.100 -0.029 0.000 0.972 268 R CB -0.061 30.227 30.300 -0.021 0.000 0.869 268 R HN 0.179 nan 8.270 nan 0.000 0.437 269 R N 0.376 120.857 120.500 -0.032 0.000 2.096 269 R HA -0.096 4.245 4.340 0.002 0.000 0.235 269 R C 2.251 178.520 176.300 -0.052 0.000 1.127 269 R CA 1.258 57.328 56.100 -0.049 0.000 0.968 269 R CB -0.586 29.677 30.300 -0.062 0.000 0.861 269 R HN 0.120 nan 8.270 nan 0.000 0.440 270 V N 1.750 121.658 119.914 -0.010 0.000 2.261 270 V HA -0.232 3.890 4.120 0.002 0.000 0.246 270 V C 2.479 178.631 176.094 0.097 0.000 1.047 270 V CA 1.461 63.795 62.300 0.057 0.000 1.015 270 V CB -0.418 31.479 31.823 0.123 0.000 0.642 270 V HN 0.173 nan 8.190 nan 0.000 0.446 271 I N -0.078 120.533 120.570 0.068 0.000 2.194 271 I HA -0.261 3.910 4.170 0.002 0.000 0.246 271 I C 2.609 178.725 176.117 -0.002 0.000 1.093 271 I CA 1.724 63.047 61.300 0.039 0.000 1.355 271 I CB -1.241 36.735 38.000 -0.040 0.000 1.046 271 I HN 0.315 nan 8.210 nan 0.000 0.413 272 R N 0.844 121.327 120.500 -0.028 0.000 2.083 272 R HA -0.189 4.152 4.340 0.002 0.000 0.237 272 R C 2.327 178.597 176.300 -0.049 0.000 1.137 272 R CA 1.623 57.697 56.100 -0.044 0.000 0.951 272 R CB -0.038 30.230 30.300 -0.055 0.000 0.851 272 R HN 0.364 nan 8.270 nan 0.000 0.434 273 K N -0.513 119.820 120.400 -0.113 0.000 2.057 273 K HA -0.133 4.189 4.320 0.002 0.000 0.206 273 K C 1.874 178.435 176.600 -0.064 0.000 1.050 273 K CA 1.366 57.511 56.287 -0.237 0.000 0.935 273 K CB -0.231 31.866 32.500 -0.671 0.000 0.715 273 K HN 0.193 nan 8.250 nan 0.000 0.439 274 F N 2.242 122.124 119.950 -0.114 0.000 2.000 274 F HA -0.206 4.322 4.527 0.003 0.000 0.295 274 F C 2.185 177.950 175.800 -0.058 0.000 1.159 274 F CA 1.380 59.380 58.000 0.001 0.000 1.171 274 F CB -0.125 38.883 39.000 0.014 0.000 0.971 274 F HN -0.075 nan 8.300 nan 0.000 0.479 275 I N -0.180 120.341 120.570 -0.081 0.000 2.700 275 I HA 0.091 4.262 4.170 0.002 0.000 0.261 275 I C 1.244 177.465 176.117 0.174 0.000 1.219 275 I CA 1.125 62.414 61.300 -0.018 0.000 1.463 275 I CB -1.268 36.647 38.000 -0.141 0.000 1.092 275 I HN 0.454 nan 8.210 nan 0.000 0.452 276 G N 1.449 110.316 108.800 0.111 0.000 2.225 276 G HA2 -0.205 3.756 3.960 0.002 0.000 0.264 276 G HA3 -0.205 3.756 3.960 0.002 0.000 0.264 276 G C -0.323 174.604 174.900 0.045 0.000 1.060 276 G CA 0.200 45.352 45.100 0.086 0.000 0.833 276 G HN 0.599 nan 8.290 nan 0.000 0.498 277 E N -0.966 119.243 120.200 0.016 0.000 2.340 277 E HA 0.459 4.811 4.350 0.002 0.000 0.273 277 E C 0.404 176.996 176.600 -0.013 0.000 0.891 277 E CA -0.964 55.437 56.400 0.001 0.000 0.757 277 E CB 1.465 31.162 29.700 -0.006 0.000 1.231 277 E HN 0.113 nan 8.360 nan 0.000 0.439 278 K N 0.726 121.120 120.400 -0.010 0.000 2.374 278 K HA 0.054 4.375 4.320 0.002 0.000 0.202 278 K C 0.117 176.719 176.600 0.004 0.000 1.040 278 K CA -0.024 56.255 56.287 -0.014 0.000 1.085 278 K CB 0.679 33.164 32.500 -0.024 0.000 0.873 278 K HN 0.557 nan 8.250 nan 0.000 0.539 279 D N -0.173 120.233 120.400 0.010 0.000 2.382 279 D HA -0.109 4.532 4.640 0.002 0.000 0.245 279 D C 0.962 177.291 176.300 0.050 0.000 1.120 279 D CA -0.152 53.870 54.000 0.037 0.000 0.890 279 D CB 0.859 41.676 40.800 0.028 0.000 1.201 279 D HN -0.036 nan 8.370 nan 0.000 0.433 280 Y N 2.485 122.767 120.300 -0.030 0.000 2.089 280 Y HA -0.242 4.310 4.550 0.003 0.000 0.282 280 Y C 1.901 177.785 175.900 -0.027 0.000 1.139 280 Y CA 2.373 60.455 58.100 -0.032 0.000 1.123 280 Y CB -0.154 38.286 38.460 -0.033 0.000 0.980 280 Y HN 0.472 nan 8.280 nan 0.000 0.493 281 E N 0.705 120.904 120.200 -0.000 0.000 2.049 281 E HA -0.239 4.113 4.350 0.002 0.000 0.198 281 E C 2.021 178.543 176.600 -0.131 0.000 1.007 281 E CA 2.250 58.603 56.400 -0.078 0.000 0.809 281 E CB -0.398 29.321 29.700 0.032 0.000 0.749 281 E HN 0.468 nan 8.360 nan 0.000 0.450 282 K N 0.324 120.675 120.400 -0.081 0.000 2.097 282 K HA -0.057 4.264 4.320 0.002 0.000 0.206 282 K C 2.188 178.718 176.600 -0.116 0.000 1.049 282 K CA 1.106 57.345 56.287 -0.080 0.000 0.933 282 K CB -0.191 32.281 32.500 -0.048 0.000 0.717 282 K HN -0.023 nan 8.250 nan 0.000 0.442 283 V N 1.909 121.737 119.914 -0.143 0.000 2.295 283 V HA -0.206 3.915 4.120 0.002 0.000 0.246 283 V C 2.175 178.151 176.094 -0.196 0.000 1.049 283 V CA 1.721 63.928 62.300 -0.155 0.000 1.024 283 V CB -0.289 31.448 31.823 -0.142 0.000 0.648 283 V HN 0.284 nan 8.190 nan 0.000 0.447 284 E N -0.366 119.652 120.200 -0.302 0.000 2.152 284 E HA -0.110 4.241 4.350 0.002 0.000 0.192 284 E C 2.196 178.687 176.600 -0.182 0.000 0.983 284 E CA 0.598 56.822 56.400 -0.293 0.000 0.818 284 E CB -0.339 29.073 29.700 -0.481 0.000 0.758 284 E HN 0.306 nan 8.360 nan 0.000 0.467 285 L N 0.828 121.955 121.223 -0.160 0.000 2.079 285 L HA -0.140 4.201 4.340 0.002 0.000 0.210 285 L C 2.233 179.051 176.870 -0.088 0.000 1.081 285 L CA 1.254 56.032 54.840 -0.102 0.000 0.752 285 L CB -0.676 41.334 42.059 -0.081 0.000 0.896 285 L HN -0.015 nan 8.230 nan 0.000 0.433 286 V N -1.012 118.840 119.914 -0.103 0.000 2.649 286 V HA -0.120 4.001 4.120 0.002 0.000 0.248 286 V C 2.583 178.624 176.094 -0.089 0.000 1.054 286 V CA 1.055 63.296 62.300 -0.099 0.000 1.073 286 V CB -0.531 31.207 31.823 -0.140 0.000 0.699 286 V HN 0.397 nan 8.190 nan 0.000 0.463 287 R N 1.214 121.656 120.500 -0.097 0.000 2.152 287 R HA -0.146 4.195 4.340 0.002 0.000 0.232 287 R C 2.405 178.669 176.300 -0.061 0.000 1.117 287 R CA 1.603 57.657 56.100 -0.077 0.000 0.981 287 R CB -0.210 30.038 30.300 -0.088 0.000 0.870 287 R HN 0.666 nan 8.270 nan 0.000 0.451 288 S N 0.016 115.678 115.700 -0.064 0.000 2.474 288 S HA -0.054 4.418 4.470 0.002 0.000 0.235 288 S C 1.812 176.391 174.600 -0.034 0.000 0.997 288 S CA 0.579 58.751 58.200 -0.046 0.000 0.949 288 S CB -0.206 62.966 63.200 -0.046 0.000 0.766 288 S HN 0.346 nan 8.310 nan 0.000 0.517 289 L N 0.087 121.289 121.223 -0.034 0.000 2.465 289 L HA 0.140 4.482 4.340 0.002 0.000 0.224 289 L C 1.999 178.859 176.870 -0.018 0.000 1.145 289 L CA 0.389 55.217 54.840 -0.019 0.000 0.834 289 L CB -0.501 41.549 42.059 -0.014 0.000 0.944 289 L HN 0.313 nan 8.230 nan 0.000 0.451 290 L N -0.790 120.417 121.223 -0.027 0.000 2.217 290 L HA -0.100 4.241 4.340 0.002 0.000 0.211 290 L C 2.579 179.432 176.870 -0.028 0.000 1.107 290 L CA 0.946 55.768 54.840 -0.031 0.000 0.783 290 L CB -0.256 41.781 42.059 -0.036 0.000 0.919 290 L HN 0.178 nan 8.230 nan 0.000 0.442 291 E N -0.034 120.152 120.200 -0.024 0.000 2.060 291 E HA 0.064 4.415 4.350 0.002 0.000 0.189 291 E C 0.483 177.074 176.600 -0.014 0.000 0.974 291 E CA 0.895 57.283 56.400 -0.020 0.000 0.808 291 E CB 0.305 29.993 29.700 -0.019 0.000 0.768 291 E HN 0.261 nan 8.360 nan 0.000 0.453 292 K N -0.120 120.273 120.400 -0.012 0.000 2.443 292 K HA 0.510 4.831 4.320 0.002 0.000 0.251 292 K C 0.170 176.769 176.600 -0.000 0.000 0.972 292 K CA -0.593 55.691 56.287 -0.005 0.000 0.833 292 K CB 2.106 34.602 32.500 -0.005 0.000 1.317 292 K HN 0.034 nan 8.250 nan 0.000 0.441 293 G N -0.687 108.117 108.800 0.006 0.000 2.562 293 G HA2 0.618 4.579 3.960 0.002 0.000 0.275 293 G HA3 0.618 4.579 3.960 0.002 0.000 0.275 293 G C 0.030 174.938 174.900 0.014 0.000 1.196 293 G CA 0.289 45.397 45.100 0.014 0.000 0.908 293 G HN 0.718 nan 8.290 nan 0.000 0.524 294 G N -0.691 108.122 108.800 0.021 0.000 2.302 294 G HA2 0.416 4.377 3.960 0.002 0.000 0.276 294 G HA3 0.416 4.377 3.960 0.002 0.000 0.276 294 G C -0.760 174.154 174.900 0.023 0.000 1.316 294 G CA 0.056 45.167 45.100 0.018 0.000 0.988 294 G HN 1.182 nan 8.290 nan 0.000 0.479 295 E N -1.952 118.257 120.200 0.016 0.000 2.392 295 E HA 0.764 5.115 4.350 0.002 0.000 0.269 295 E C -0.740 175.863 176.600 0.005 0.000 0.924 295 E CA -0.928 55.482 56.400 0.017 0.000 0.784 295 E CB 2.727 32.438 29.700 0.018 0.000 1.292 295 E HN 1.774 nan 8.360 nan 0.000 0.447 296 V N -0.831 119.085 119.914 0.003 0.000 2.653 296 V HA 0.454 4.575 4.120 0.002 0.000 0.298 296 V C -1.173 174.913 176.094 -0.014 0.000 1.097 296 V CA -0.919 61.375 62.300 -0.010 0.000 0.908 296 V CB 1.406 33.218 31.823 -0.019 0.000 1.024 296 V HN 0.898 nan 8.190 nan 0.000 0.435 297 N N 4.498 123.187 118.700 -0.019 0.000 2.500 297 N HA 0.408 5.149 4.740 0.002 0.000 0.236 297 N C 0.503 175.995 175.510 -0.030 0.000 1.022 297 N CA -0.708 52.325 53.050 -0.028 0.000 0.935 297 N CB 1.410 39.881 38.487 -0.026 0.000 1.147 297 N HN 0.865 nan 8.380 nan 0.000 0.512 298 L N 3.019 124.221 121.223 -0.035 0.000 2.478 298 L HA 0.243 4.584 4.340 0.002 0.000 0.223 298 L C 1.406 178.257 176.870 -0.032 0.000 1.140 298 L CA 0.384 55.205 54.840 -0.033 0.000 0.842 298 L CB -0.780 41.259 42.059 -0.033 0.000 0.953 298 L HN 0.814 nan 8.230 nan 0.000 0.452 299 G N -0.102 108.674 108.800 -0.039 0.000 2.342 299 G HA2 -0.201 3.760 3.960 0.002 0.000 0.220 299 G HA3 -0.201 3.760 3.960 0.002 0.000 0.220 299 G C -0.066 174.805 174.900 -0.047 0.000 1.243 299 G CA -0.328 44.750 45.100 -0.037 0.000 1.083 299 G HN 0.059 nan 8.290 nan 0.000 0.500 300 K N 0.387 120.763 120.400 -0.040 0.000 3.698 300 K HA -0.116 4.205 4.320 0.002 0.000 0.272 300 K C 1.620 178.182 176.600 -0.064 0.000 0.805 300 K CA 2.011 58.272 56.287 -0.043 0.000 0.610 300 K CB -1.419 31.060 32.500 -0.035 0.000 1.713 300 K HN 2.652 nan 8.250 nan 0.000 0.442 301 G N -0.278 108.480 108.800 -0.071 0.000 2.245 301 G HA2 -0.329 3.633 3.960 0.002 0.000 0.264 301 G HA3 -0.329 3.633 3.960 0.002 0.000 0.264 301 G C -0.201 174.607 174.900 -0.153 0.000 0.985 301 G CA 0.644 45.686 45.100 -0.097 0.000 0.625 301 G HN 0.366 nan 8.290 nan 0.000 0.536 302 K N 0.687 120.998 120.400 -0.148 0.000 2.338 302 K HA 0.556 4.877 4.320 0.002 0.000 0.290 302 K C -0.251 176.264 176.600 -0.143 0.000 1.069 302 K CA 0.019 56.188 56.287 -0.197 0.000 0.941 302 K CB 1.822 34.251 32.500 -0.118 0.000 1.023 302 K HN 0.627 nan 8.250 nan 0.000 0.477 303 V N 4.590 124.399 119.914 -0.175 0.000 2.971 303 V HA 0.625 4.746 4.120 0.002 0.000 0.309 303 V C -1.649 174.452 176.094 0.012 0.000 1.130 303 V CA -0.943 61.316 62.300 -0.068 0.000 0.964 303 V CB 2.300 34.088 31.823 -0.057 0.000 1.029 303 V HN 0.724 nan 8.190 nan 0.000 0.427 304 L N 3.849 125.120 121.223 0.081 0.000 2.469 304 L HA 0.659 5.000 4.340 0.002 0.000 0.256 304 L C -0.474 176.463 176.870 0.112 0.000 1.006 304 L CA -0.470 54.474 54.840 0.174 0.000 0.832 304 L CB 2.451 44.591 42.059 0.136 0.000 1.421 304 L HN 0.798 nan 8.230 nan 0.000 0.410 305 K N 0.446 120.930 120.400 0.140 0.000 2.450 305 K HA 0.553 4.874 4.320 0.002 0.000 0.248 305 K C -0.086 176.567 176.600 0.088 0.000 1.056 305 K CA -0.711 55.639 56.287 0.106 0.000 0.974 305 K CB 1.044 33.614 32.500 0.117 0.000 1.334 305 K HN 0.582 nan 8.250 nan 0.000 0.516 306 R N 0.729 121.277 120.500 0.080 0.000 2.896 306 R HA 0.086 4.428 4.340 0.002 0.000 0.258 306 R C 0.979 177.309 176.300 0.049 0.000 1.240 306 R CA -0.406 55.729 56.100 0.060 0.000 1.109 306 R CB 0.023 30.354 30.300 0.051 0.000 1.081 306 R HN 0.432 nan 8.270 nan 0.000 0.562 307 K N 0.439 120.855 120.400 0.028 0.000 1.992 307 K HA -0.245 4.076 4.320 0.002 0.000 0.225 307 K C 0.263 176.876 176.600 0.023 0.000 1.020 307 K CA 1.984 58.275 56.287 0.007 0.000 1.042 307 K CB -0.747 31.756 32.500 0.005 0.000 0.772 307 K HN 0.890 nan 8.250 nan 0.000 0.444 308 E N 0.744 120.969 120.200 0.042 0.000 2.325 308 E HA -0.332 4.019 4.350 0.002 0.000 0.232 308 E C 0.152 176.823 176.600 0.119 0.000 1.276 308 E CA 1.312 57.765 56.400 0.088 0.000 0.717 308 E CB -0.916 28.852 29.700 0.115 0.000 1.192 308 E HN 0.523 nan 8.360 nan 0.000 0.380 309 R N -2.047 118.444 120.500 -0.015 0.000 4.021 309 R HA -0.221 4.120 4.340 0.002 0.000 0.392 309 R C -1.139 174.766 176.300 -0.658 0.000 1.156 309 R CA 2.441 58.405 56.100 -0.227 0.000 1.328 309 R CB -1.291 28.971 30.300 -0.064 0.000 1.863 309 R HN 0.503 nan 8.270 nan 0.000 0.569 310 W N -0.616 120.687 121.300 0.004 0.000 2.968 310 W HA 0.415 5.076 4.660 0.003 0.000 0.337 310 W C -1.139 175.401 176.519 0.036 0.000 1.060 310 W CA -0.968 56.382 57.345 0.008 0.000 1.240 310 W CB 1.160 30.619 29.460 -0.001 0.000 1.370 310 W HN -0.005 nan 8.180 nan 0.000 0.459 311 L N 5.018 126.346 121.223 0.175 0.000 2.265 311 L HA 0.693 5.034 4.340 0.002 0.000 0.289 311 L C -0.322 176.731 176.870 0.306 0.000 1.033 311 L CA -0.116 54.842 54.840 0.197 0.000 0.814 311 L CB -0.143 42.015 42.059 0.165 0.000 1.203 311 L HN 0.600 nan 8.230 nan 0.000 0.423 312 c N 3.813 122.584 118.600 0.285 0.000 2.942 312 c HA 0.661 5.232 4.570 0.002 0.000 0.353 312 c C -0.119 174.240 174.090 0.449 0.000 2.933 312 c CA -0.637 55.892 56.329 0.333 0.000 1.840 312 c CB 1.113 43.772 42.510 0.249 0.000 2.833 312 c HN 0.729 nan 8.230 nan 0.000 0.440 313 F N 0.000 120.070 119.950 0.200 0.000 2.286 313 F HA 0.000 4.528 4.527 0.002 0.000 0.279 313 F CA 0.000 58.091 58.000 0.151 0.000 1.383 313 F CB 0.000 39.135 39.000 0.224 0.000 1.145 313 F HN 0.000 nan 8.300 nan 0.000 0.574