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 3ptw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLGFLFAGQ GAQYVGMGKE FFDNFEESKE VFKRSSEALG IDMEELCFND DATA SEQUENCE PEGLLNKTEF TQPAIITTNM AILTALDKLG VKSHISCGLS LGEYSALIHS DATA SEQUENCE GAINFEDGVK LVKKRGKFMQ EAVAEGIGGM VAVLRMTPEQ VDEIIEKSSP DATA SEQUENCE YGIVEGANYN SPGQIVISGE LVALEKAMEF IKEVGGRAIK LPVSAPFHCS DATA SEQUENCE MLQPAAEKLE DELNKISINK LNGIVMSNVK GEAYLEDDNI IELLTSQVKK DATA SEQUENCE PVLFINDIEK MIESGVDTFI EIGPGKALSG FVKKINKNVT VLNVEDLKSL DATA SEQUENCE EKTLSKLREM EVLAEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.165 0.000 1.274 2 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 K N -1.196 119.123 120.400 -0.134 0.000 2.048 3 K HA -0.263 3.955 4.320 -0.169 0.000 0.127 3 K C 0.467 176.920 176.600 -0.243 0.000 0.879 3 K CA 2.316 58.510 56.287 -0.154 0.000 0.565 3 K CB -1.625 30.810 32.500 -0.108 0.000 0.585 3 K HN 0.734 nan 8.250 nan 0.000 0.923 4 L N 0.777 121.840 121.223 -0.267 0.000 2.292 4 L HA 0.437 4.676 4.340 -0.169 0.000 0.284 4 L C 0.820 177.425 176.870 -0.441 0.000 1.065 4 L CA -0.490 54.161 54.840 -0.315 0.000 0.806 4 L CB 1.390 43.306 42.059 -0.238 0.000 1.175 4 L HN 0.496 nan 8.230 nan 0.000 0.431 5 G N 2.309 110.839 108.800 -0.451 0.000 2.470 5 G HA2 0.634 4.492 3.960 -0.169 0.000 0.320 5 G HA3 0.634 4.492 3.960 -0.169 0.000 0.320 5 G C -1.075 173.794 174.900 -0.051 0.000 1.245 5 G CA -0.315 44.569 45.100 -0.359 0.000 0.935 5 G HN 0.182 nan 8.290 nan 0.000 0.476 6 F N 1.009 120.883 119.950 -0.127 0.000 2.394 6 F HA 0.554 5.020 4.527 -0.101 0.000 0.340 6 F C 0.425 176.044 175.800 -0.302 0.000 1.105 6 F CA -1.412 56.407 58.000 -0.301 0.000 1.124 6 F CB 1.716 40.415 39.000 -0.501 0.000 1.145 6 F HN 0.072 nan 8.300 nan 0.000 0.505 7 L N 4.185 125.298 121.223 -0.183 0.000 2.356 7 L HA 0.476 4.715 4.340 -0.169 0.000 0.277 7 L C -1.162 175.509 176.870 -0.331 0.000 0.996 7 L CA -0.624 54.172 54.840 -0.073 0.000 0.822 7 L CB 1.611 43.770 42.059 0.168 0.000 1.256 7 L HN 0.318 nan 8.230 nan 0.000 0.413 8 F N 1.674 121.721 119.950 0.162 0.000 2.427 8 F HA 0.607 4.988 4.527 -0.242 0.000 0.346 8 F C 0.876 176.729 175.800 0.089 0.000 1.120 8 F CA -0.607 57.446 58.000 0.088 0.000 1.033 8 F CB 1.566 40.618 39.000 0.086 0.000 1.126 8 F HN 0.501 nan 8.300 nan 0.000 0.462 9 A N 2.085 125.031 122.820 0.210 0.000 2.492 9 A HA 0.565 4.784 4.320 -0.169 0.000 0.236 9 A C 0.592 178.262 177.584 0.144 0.000 1.078 9 A CA 0.616 52.735 52.037 0.137 0.000 0.773 9 A CB -0.229 18.833 19.000 0.103 0.000 1.023 9 A HN 0.966 nan 8.150 nan 0.000 0.504 10 G N -0.878 107.987 108.800 0.109 0.000 3.135 10 G HA2 0.505 4.363 3.960 -0.169 0.000 0.278 10 G HA3 0.505 4.363 3.960 -0.169 0.000 0.278 10 G C -0.514 174.443 174.900 0.095 0.000 1.302 10 G CA -0.448 44.716 45.100 0.107 0.000 0.880 10 G HN 0.950 nan 8.290 nan 0.000 0.574 11 Q N -0.597 119.263 119.800 0.101 0.000 2.330 11 Q HA 0.406 4.645 4.340 -0.169 0.000 0.279 11 Q C 1.188 177.258 176.000 0.118 0.000 1.024 11 Q CA 1.614 57.483 55.803 0.110 0.000 0.900 11 Q CB 0.416 29.236 28.738 0.136 0.000 1.221 11 Q HN 1.589 nan 8.270 nan 0.000 0.396 12 G N 2.283 111.148 108.800 0.109 0.000 2.259 12 G HA2 -0.283 3.575 3.960 -0.169 0.000 0.217 12 G HA3 -0.283 3.575 3.960 -0.169 0.000 0.217 12 G C 0.570 175.528 174.900 0.096 0.000 1.001 12 G CA 0.203 45.363 45.100 0.099 0.000 0.627 12 G HN 0.931 nan 8.290 nan 0.000 0.501 13 A N 0.747 123.629 122.820 0.104 0.000 2.275 13 A HA 0.488 4.706 4.320 -0.169 0.000 0.212 13 A C 1.418 179.126 177.584 0.206 0.000 1.201 13 A CA 1.391 53.509 52.037 0.136 0.000 0.843 13 A CB -0.191 18.877 19.000 0.113 0.000 0.873 13 A HN 0.933 nan 8.150 nan 0.000 0.492 14 Q N 0.590 120.476 119.800 0.142 0.000 2.421 14 Q HA 0.328 4.567 4.340 -0.169 0.000 0.255 14 Q C -0.914 175.208 176.000 0.203 0.000 1.013 14 Q CA 0.211 56.069 55.803 0.091 0.000 0.895 14 Q CB 0.126 28.894 28.738 0.050 0.000 1.271 14 Q HN 0.682 nan 8.270 nan 0.000 0.460 15 Y N -2.943 117.400 120.300 0.071 0.000 2.592 15 Y HA 0.508 4.959 4.550 -0.164 0.000 0.334 15 Y C -1.051 174.897 175.900 0.080 0.000 1.136 15 Y CA -1.582 56.555 58.100 0.063 0.000 1.042 15 Y CB 0.535 39.027 38.460 0.052 0.000 1.325 15 Y HN 0.288 nan 8.280 nan 0.000 0.457 16 V N 2.963 122.997 119.914 0.199 0.000 2.540 16 V HA 0.368 4.386 4.120 -0.169 0.000 0.297 16 V C 1.148 177.360 176.094 0.197 0.000 1.024 16 V CA 1.594 63.977 62.300 0.138 0.000 1.105 16 V CB 0.129 32.022 31.823 0.116 0.000 0.938 16 V HN 1.533 nan 8.190 nan 0.000 0.482 17 G N 3.743 112.634 108.800 0.151 0.000 2.194 17 G HA2 -0.235 3.624 3.960 -0.169 0.000 0.236 17 G HA3 -0.235 3.624 3.960 -0.169 0.000 0.236 17 G C 0.224 175.182 174.900 0.097 0.000 0.987 17 G CA 0.085 45.280 45.100 0.159 0.000 0.635 17 G HN 0.947 nan 8.290 nan 0.000 0.520 18 M N -0.358 119.137 119.600 -0.176 0.000 2.252 18 M HA 0.462 4.841 4.480 -0.169 0.000 0.329 18 M C 1.574 177.956 176.300 0.136 0.000 1.101 18 M CA 1.559 56.669 55.300 -0.317 0.000 1.117 18 M CB 0.832 32.956 32.600 -0.794 0.000 1.563 18 M HN 1.716 nan 8.290 nan 0.000 0.445 19 G N 2.151 111.072 108.800 0.200 0.000 2.304 19 G HA2 -0.388 3.471 3.960 -0.169 0.000 0.252 19 G HA3 -0.388 3.471 3.960 -0.169 0.000 0.252 19 G C 0.771 175.764 174.900 0.155 0.000 1.014 19 G CA 0.772 46.101 45.100 0.381 0.000 0.619 19 G HN 0.929 nan 8.290 nan 0.000 0.525 20 K N 0.962 121.224 120.400 -0.229 0.000 2.057 20 K HA 0.019 4.237 4.320 -0.169 0.000 0.207 20 K C 2.198 178.652 176.600 -0.244 0.000 1.049 20 K CA 2.234 58.035 56.287 -0.811 0.000 0.931 20 K CB -0.377 31.607 32.500 -0.859 0.000 0.714 20 K HN 0.578 nan 8.250 nan 0.000 0.440 21 E N -0.874 119.315 120.200 -0.019 0.000 2.110 21 E HA -0.156 4.093 4.350 -0.169 0.000 0.193 21 E C 1.909 178.535 176.600 0.043 0.000 0.988 21 E CA 1.245 57.652 56.400 0.011 0.000 0.804 21 E CB -0.184 29.549 29.700 0.055 0.000 0.745 21 E HN 0.302 nan 8.360 nan 0.000 0.458 22 F N 0.005 120.041 119.950 0.144 0.000 2.146 22 F HA -0.153 4.343 4.527 -0.051 0.000 0.298 22 F C 2.115 178.049 175.800 0.224 0.000 1.096 22 F CA 0.943 59.135 58.000 0.321 0.000 1.275 22 F CB -0.248 38.960 39.000 0.348 0.000 1.008 22 F HN 0.020 nan 8.300 nan 0.000 0.480 23 F N 1.421 121.459 119.950 0.147 0.000 2.095 23 F HA -0.272 4.144 4.527 -0.185 0.000 0.298 23 F C 2.038 177.800 175.800 -0.063 0.000 1.104 23 F CA 1.902 59.902 58.000 0.000 0.000 1.232 23 F CB -0.416 38.416 39.000 -0.281 0.000 0.987 23 F HN -0.114 nan 8.300 nan 0.000 0.475 24 D N -0.442 119.964 120.400 0.010 0.000 2.317 24 D HA -0.084 4.454 4.640 -0.169 0.000 0.211 24 D C 1.394 177.541 176.300 -0.255 0.000 0.966 24 D CA 0.820 54.755 54.000 -0.108 0.000 0.876 24 D CB -0.275 40.486 40.800 -0.066 0.000 0.927 24 D HN 0.452 nan 8.370 nan 0.000 0.519 25 N N -0.721 117.755 118.700 -0.374 0.000 2.210 25 N HA 0.044 4.683 4.740 -0.169 0.000 0.203 25 N C -0.538 174.351 175.510 -1.034 0.000 1.175 25 N CA 0.077 52.688 53.050 -0.731 0.000 0.894 25 N CB 1.143 39.050 38.487 -0.968 0.000 1.041 25 N HN 0.046 nan 8.380 nan 0.000 0.506 26 F N 1.020 120.902 119.950 -0.113 0.000 2.536 26 F HA 0.373 4.816 4.527 -0.139 0.000 0.322 26 F C 1.370 177.131 175.800 -0.065 0.000 1.144 26 F CA -0.946 57.019 58.000 -0.059 0.000 0.924 26 F CB 1.792 40.803 39.000 0.018 0.000 1.181 26 F HN -0.314 nan 8.300 nan 0.000 0.438 27 E N 1.942 122.191 120.200 0.081 0.000 2.077 27 E HA -0.172 4.076 4.350 -0.169 0.000 0.193 27 E C 1.950 178.574 176.600 0.040 0.000 0.989 27 E CA 1.473 57.874 56.400 0.002 0.000 0.800 27 E CB 0.063 29.764 29.700 0.001 0.000 0.746 27 E HN 0.771 nan 8.360 nan 0.000 0.452 28 E N 0.384 120.642 120.200 0.098 0.000 2.268 28 E HA -0.089 4.160 4.350 -0.169 0.000 0.195 28 E C 1.810 178.477 176.600 0.111 0.000 0.995 28 E CA 0.845 57.295 56.400 0.083 0.000 0.836 28 E CB -0.145 29.597 29.700 0.069 0.000 0.763 28 E HN -0.027 nan 8.360 nan 0.000 0.491 29 S N 1.054 116.874 115.700 0.199 0.000 2.388 29 S HA -0.024 4.344 4.470 -0.169 0.000 0.223 29 S C 1.809 176.609 174.600 0.333 0.000 1.034 29 S CA 0.790 59.170 58.200 0.300 0.000 0.963 29 S CB -0.069 63.422 63.200 0.485 0.000 0.827 29 S HN 0.250 nan 8.310 nan 0.000 0.481 30 K N 1.464 121.903 120.400 0.064 0.000 2.044 30 K HA -0.215 4.004 4.320 -0.169 0.000 0.210 30 K C 2.207 178.890 176.600 0.138 0.000 1.049 30 K CA 1.747 57.922 56.287 -0.185 0.000 0.927 30 K CB -0.155 32.042 32.500 -0.506 0.000 0.713 30 K HN 0.412 nan 8.250 nan 0.000 0.443 31 E N -0.102 120.156 120.200 0.097 0.000 2.110 31 E HA -0.155 4.094 4.350 -0.169 0.000 0.193 31 E C 1.794 178.474 176.600 0.133 0.000 0.988 31 E CA 1.047 57.510 56.400 0.105 0.000 0.804 31 E CB 0.163 29.896 29.700 0.056 0.000 0.745 31 E HN 0.130 nan 8.360 nan 0.000 0.458 32 V N 0.423 120.403 119.914 0.109 0.000 2.407 32 V HA -0.225 3.794 4.120 -0.169 0.000 0.248 32 V C 1.903 178.055 176.094 0.097 0.000 1.055 32 V CA 1.674 63.951 62.300 -0.037 0.000 1.049 32 V CB -0.545 31.140 31.823 -0.231 0.000 0.662 32 V HN 0.312 nan 8.190 nan 0.000 0.455 33 F N 0.160 120.235 119.950 0.208 0.000 2.146 33 F HA -0.128 4.288 4.527 -0.185 0.000 0.298 33 F C 2.374 178.303 175.800 0.214 0.000 1.096 33 F CA 1.621 59.773 58.000 0.254 0.000 1.275 33 F CB -0.260 38.981 39.000 0.402 0.000 1.008 33 F HN 0.003 nan 8.300 nan 0.000 0.480 34 K N 0.358 120.991 120.400 0.389 0.000 2.032 34 K HA -0.156 4.062 4.320 -0.169 0.000 0.209 34 K C 2.012 178.726 176.600 0.189 0.000 1.048 34 K CA 1.449 57.889 56.287 0.255 0.000 0.927 34 K CB -0.250 32.372 32.500 0.204 0.000 0.712 34 K HN 0.087 nan 8.250 nan 0.000 0.441 35 R N -0.685 119.936 120.500 0.202 0.000 2.115 35 R HA -0.034 4.205 4.340 -0.169 0.000 0.230 35 R C 2.483 178.898 176.300 0.191 0.000 1.111 35 R CA 1.337 57.561 56.100 0.206 0.000 0.976 35 R CB -0.322 30.143 30.300 0.274 0.000 0.870 35 R HN 0.120 nan 8.270 nan 0.000 0.445 36 S N -0.013 115.822 115.700 0.226 0.000 2.371 36 S HA -0.094 4.274 4.470 -0.169 0.000 0.224 36 S C 1.909 176.510 174.600 0.001 0.000 1.029 36 S CA 1.440 59.673 58.200 0.054 0.000 0.978 36 S CB -0.046 63.183 63.200 0.048 0.000 0.833 36 S HN 0.236 nan 8.310 nan 0.000 0.466 37 S N 1.440 117.177 115.700 0.061 0.000 2.359 37 S HA -0.093 4.276 4.470 -0.169 0.000 0.224 37 S C 1.910 176.528 174.600 0.030 0.000 1.035 37 S CA 1.209 59.438 58.200 0.049 0.000 1.018 37 S CB -0.510 62.743 63.200 0.087 0.000 0.876 37 S HN 0.515 nan 8.310 nan 0.000 0.448 38 E N 1.367 121.596 120.200 0.047 0.000 2.058 38 E HA -0.115 4.134 4.350 -0.169 0.000 0.194 38 E C 2.355 178.954 176.600 -0.002 0.000 0.997 38 E CA 1.238 57.656 56.400 0.030 0.000 0.801 38 E CB -0.517 29.212 29.700 0.047 0.000 0.746 38 E HN 0.495 nan 8.360 nan 0.000 0.450 39 A N 0.497 123.301 122.820 -0.026 0.000 1.930 39 A HA -0.125 4.094 4.320 -0.169 0.000 0.217 39 A C 2.088 179.621 177.584 -0.086 0.000 1.175 39 A CA 1.028 53.021 52.037 -0.073 0.000 0.627 39 A CB -0.208 18.706 19.000 -0.143 0.000 0.815 39 A HN 0.146 nan 8.150 nan 0.000 0.443 40 L N -1.532 119.640 121.223 -0.084 0.000 2.416 40 L HA 0.255 4.493 4.340 -0.169 0.000 0.216 40 L C 1.772 178.614 176.870 -0.047 0.000 1.098 40 L CA 1.191 55.978 54.840 -0.089 0.000 0.840 40 L CB -0.896 41.103 42.059 -0.100 0.000 0.981 40 L HN 0.660 nan 8.230 nan 0.000 0.462 41 G N 0.428 109.214 108.800 -0.023 0.000 2.176 41 G HA2 -0.275 3.584 3.960 -0.169 0.000 0.252 41 G HA3 -0.275 3.584 3.960 -0.169 0.000 0.252 41 G C 0.259 175.165 174.900 0.010 0.000 1.024 41 G CA 0.692 45.789 45.100 -0.004 0.000 0.755 41 G HN 0.337 nan 8.290 nan 0.000 0.507 42 I N -1.223 119.355 120.570 0.014 0.000 2.934 42 I HA 0.353 4.421 4.170 -0.169 0.000 0.306 42 I C -0.654 175.476 176.117 0.022 0.000 1.110 42 I CA -1.231 60.088 61.300 0.031 0.000 1.019 42 I CB 1.893 39.938 38.000 0.074 0.000 1.227 42 I HN -0.081 nan 8.210 nan 0.000 0.434 43 D N 4.657 125.064 120.400 0.011 0.000 2.416 43 D HA 0.137 4.676 4.640 -0.169 0.000 0.240 43 D C 0.846 177.126 176.300 -0.034 0.000 1.250 43 D CA -0.064 53.932 54.000 -0.007 0.000 0.967 43 D CB 0.773 41.560 40.800 -0.022 0.000 1.059 43 D HN 0.359 nan 8.370 nan 0.000 0.512 44 M N 1.970 121.566 119.600 -0.007 0.000 2.319 44 M HA -0.074 4.305 4.480 -0.169 0.000 0.265 44 M C 1.607 177.832 176.300 -0.126 0.000 1.068 44 M CA 0.954 56.248 55.300 -0.010 0.000 1.118 44 M CB -0.459 32.161 32.600 0.033 0.000 1.395 44 M HN 0.410 nan 8.290 nan 0.000 0.435 45 E N 0.210 120.264 120.200 -0.244 0.000 2.023 45 E HA -0.250 3.999 4.350 -0.169 0.000 0.196 45 E C 1.962 178.049 176.600 -0.855 0.000 1.003 45 E CA 1.546 57.393 56.400 -0.921 0.000 0.809 45 E CB -0.117 29.242 29.700 -0.568 0.000 0.755 45 E HN 0.368 nan 8.360 nan 0.000 0.449 46 E N 0.854 120.844 120.200 -0.350 0.000 2.085 46 E HA -0.209 4.039 4.350 -0.169 0.000 0.194 46 E C 1.930 178.423 176.600 -0.178 0.000 0.994 46 E CA 0.730 57.014 56.400 -0.193 0.000 0.801 46 E CB -0.232 29.407 29.700 -0.101 0.000 0.743 46 E HN 0.139 nan 8.360 nan 0.000 0.453 47 L N -0.192 120.929 121.223 -0.169 0.000 2.012 47 L HA -0.178 4.060 4.340 -0.169 0.000 0.210 47 L C 2.165 178.971 176.870 -0.106 0.000 1.073 47 L CA 1.948 56.724 54.840 -0.108 0.000 0.748 47 L CB -0.807 41.225 42.059 -0.045 0.000 0.891 47 L HN 0.315 nan 8.230 nan 0.000 0.431 48 C N -1.096 118.084 119.300 -0.200 0.000 2.492 48 C HA 0.020 4.379 4.460 -0.169 0.000 0.279 48 C C 2.385 177.403 174.990 0.047 0.000 1.335 48 C CA 0.076 59.031 59.018 -0.105 0.000 1.734 48 C CB -0.993 26.709 27.740 -0.064 0.000 2.027 48 C HN 0.565 nan 8.230 nan 0.000 0.496 49 F N 0.934 120.829 119.950 -0.091 0.000 2.446 49 F HA 0.127 4.541 4.527 -0.187 0.000 0.292 49 F C 2.252 178.010 175.800 -0.069 0.000 1.096 49 F CA 0.766 58.695 58.000 -0.118 0.000 1.438 49 F CB -0.901 37.967 39.000 -0.221 0.000 1.107 49 F HN 0.253 nan 8.300 nan 0.000 0.546 50 N N -0.944 117.806 118.700 0.085 0.000 2.503 50 N HA -0.050 4.589 4.740 -0.169 0.000 0.210 50 N C -0.217 175.299 175.510 0.010 0.000 1.077 50 N CA 0.750 53.824 53.050 0.041 0.000 0.855 50 N CB 0.229 38.727 38.487 0.019 0.000 1.323 50 N HN -0.039 nan 8.380 nan 0.000 0.452 51 D N 0.910 121.298 120.400 -0.020 0.000 2.697 51 D HA -0.103 4.435 4.640 -0.169 0.000 0.235 51 D C -1.658 174.614 176.300 -0.045 0.000 1.167 51 D CA 0.118 54.094 54.000 -0.040 0.000 0.656 51 D CB -0.149 40.638 40.800 -0.021 0.000 1.025 51 D HN 0.274 nan 8.370 nan 0.000 0.419 52 P HA -0.059 nan 4.420 nan 0.000 0.237 52 P C 0.670 177.934 177.300 -0.060 0.000 1.178 52 P CA 0.764 63.838 63.100 -0.044 0.000 0.766 52 P CB 0.292 31.969 31.700 -0.039 0.000 0.876 53 E N -0.988 119.157 120.200 -0.091 0.000 2.498 53 E HA 0.272 4.521 4.350 -0.169 0.000 0.203 53 E C 0.871 177.400 176.600 -0.119 0.000 1.013 53 E CA 0.218 56.550 56.400 -0.112 0.000 0.927 53 E CB -0.054 29.551 29.700 -0.159 0.000 1.012 53 E HN 0.141 nan 8.360 nan 0.000 0.482 54 G N 1.700 110.440 108.800 -0.101 0.000 2.225 54 G HA2 -0.219 3.640 3.960 -0.169 0.000 0.264 54 G HA3 -0.219 3.640 3.960 -0.169 0.000 0.264 54 G C 0.563 175.398 174.900 -0.109 0.000 1.060 54 G CA -0.069 44.983 45.100 -0.080 0.000 0.833 54 G HN 0.143 nan 8.290 nan 0.000 0.498 55 L N -0.806 120.314 121.223 -0.171 0.000 2.416 55 L HA 0.278 4.516 4.340 -0.169 0.000 0.216 55 L C 2.696 179.533 176.870 -0.056 0.000 1.098 55 L CA 0.723 55.425 54.840 -0.229 0.000 0.840 55 L CB -0.950 40.741 42.059 -0.613 0.000 0.981 55 L HN 0.353 nan 8.230 nan 0.000 0.462 56 L N 0.602 121.811 121.223 -0.024 0.000 2.187 56 L HA -0.163 4.076 4.340 -0.169 0.000 0.213 56 L C 1.692 178.596 176.870 0.057 0.000 1.100 56 L CA 1.529 56.388 54.840 0.031 0.000 0.765 56 L CB -0.580 41.493 42.059 0.024 0.000 0.904 56 L HN 0.355 nan 8.230 nan 0.000 0.437 57 N N -1.071 117.657 118.700 0.046 0.000 2.270 57 N HA 0.022 4.661 4.740 -0.169 0.000 0.198 57 N C -0.013 175.540 175.510 0.072 0.000 1.117 57 N CA 0.070 53.156 53.050 0.059 0.000 0.845 57 N CB 0.289 38.803 38.487 0.046 0.000 0.980 57 N HN 0.067 nan 8.380 nan 0.000 0.486 58 K N 0.986 121.439 120.400 0.089 0.000 2.262 58 K HA 0.128 4.346 4.320 -0.169 0.000 0.282 58 K C 1.462 178.159 176.600 0.162 0.000 1.066 58 K CA -0.158 56.206 56.287 0.128 0.000 0.901 58 K CB 0.921 33.510 32.500 0.148 0.000 1.089 58 K HN 0.124 nan 8.250 nan 0.000 0.476 59 T N -0.156 114.476 114.554 0.130 0.000 2.699 59 T HA -0.259 3.989 4.350 -0.169 0.000 0.268 59 T C 1.517 176.222 174.700 0.009 0.000 1.036 59 T CA 1.702 63.862 62.100 0.101 0.000 1.147 59 T CB -0.182 68.790 68.868 0.174 0.000 0.862 59 T HN 0.702 nan 8.240 nan 0.000 0.446 60 E N -0.147 120.040 120.200 -0.022 0.000 2.169 60 E HA -0.186 4.063 4.350 -0.169 0.000 0.202 60 E C 1.659 178.047 176.600 -0.354 0.000 1.016 60 E CA 1.670 57.937 56.400 -0.221 0.000 0.817 60 E CB -0.275 29.273 29.700 -0.253 0.000 0.736 60 E HN 0.754 nan 8.360 nan 0.000 0.462 61 F N -0.405 119.501 119.950 -0.072 0.000 2.446 61 F HA 0.037 4.461 4.527 -0.172 0.000 0.292 61 F C 2.559 178.320 175.800 -0.064 0.000 1.096 61 F CA 0.959 58.916 58.000 -0.072 0.000 1.438 61 F CB -0.262 38.705 39.000 -0.055 0.000 1.107 61 F HN -0.049 nan 8.300 nan 0.000 0.546 62 T N 0.033 114.660 114.554 0.122 0.000 2.699 62 T HA -0.261 3.987 4.350 -0.169 0.000 0.268 62 T C 1.871 176.572 174.700 0.002 0.000 1.036 62 T CA 1.707 63.844 62.100 0.062 0.000 1.147 62 T CB -0.384 68.526 68.868 0.071 0.000 0.862 62 T HN 0.333 nan 8.240 nan 0.000 0.446 63 Q N 0.301 120.068 119.800 -0.055 0.000 2.016 63 Q HA -0.052 4.187 4.340 -0.169 0.000 0.200 63 Q C -0.392 175.530 176.000 -0.129 0.000 0.978 63 Q CA 1.318 57.056 55.803 -0.108 0.000 0.833 63 Q CB -1.056 27.573 28.738 -0.182 0.000 0.895 63 Q HN 0.471 nan 8.270 nan 0.000 0.427 64 P HA -0.061 nan 4.420 nan 0.000 0.223 64 P C 0.736 177.970 177.300 -0.109 0.000 1.151 64 P CA 1.419 64.416 63.100 -0.170 0.000 0.787 64 P CB 0.079 31.648 31.700 -0.217 0.000 0.788 65 A N 0.603 123.389 122.820 -0.057 0.000 1.855 65 A HA -0.132 4.086 4.320 -0.169 0.000 0.215 65 A C 2.336 179.903 177.584 -0.029 0.000 1.191 65 A CA 1.316 53.337 52.037 -0.027 0.000 0.613 65 A CB -1.504 17.507 19.000 0.017 0.000 0.829 65 A HN 0.091 nan 8.150 nan 0.000 0.442 66 I N -0.017 120.543 120.570 -0.017 0.000 2.226 66 I HA -0.217 3.851 4.170 -0.169 0.000 0.245 66 I C 2.177 178.292 176.117 -0.004 0.000 1.100 66 I CA 0.804 62.105 61.300 0.000 0.000 1.374 66 I CB -0.282 37.731 38.000 0.022 0.000 1.057 66 I HN 0.244 nan 8.210 nan 0.000 0.413 67 I N 0.784 121.341 120.570 -0.022 0.000 2.208 67 I HA -0.268 3.801 4.170 -0.169 0.000 0.245 67 I C 2.597 178.740 176.117 0.043 0.000 1.097 67 I CA 1.864 63.162 61.300 -0.003 0.000 1.363 67 I CB -1.603 36.369 38.000 -0.048 0.000 1.051 67 I HN 0.265 nan 8.210 nan 0.000 0.413 68 T N 0.239 114.787 114.554 -0.010 0.000 2.737 68 T HA -0.138 4.111 4.350 -0.169 0.000 0.265 68 T C 1.925 176.475 174.700 -0.250 0.000 1.038 68 T CA 1.959 64.001 62.100 -0.097 0.000 1.144 68 T CB -0.368 68.283 68.868 -0.362 0.000 0.866 68 T HN 0.326 nan 8.240 nan 0.000 0.434 69 T N 2.532 117.009 114.554 -0.129 0.000 2.708 69 T HA -0.115 4.133 4.350 -0.169 0.000 0.266 69 T C 2.068 176.761 174.700 -0.012 0.000 1.037 69 T CA 1.155 63.276 62.100 0.035 0.000 1.146 69 T CB -0.469 68.460 68.868 0.102 0.000 0.865 69 T HN 0.290 nan 8.240 nan 0.000 0.435 70 N N 0.928 119.621 118.700 -0.012 0.000 2.094 70 N HA -0.083 4.556 4.740 -0.169 0.000 0.191 70 N C 1.697 177.170 175.510 -0.061 0.000 1.023 70 N CA 1.099 54.154 53.050 0.008 0.000 0.857 70 N CB -0.420 38.111 38.487 0.075 0.000 1.013 70 N HN 0.256 nan 8.380 nan 0.000 0.426 71 M N 0.757 120.287 119.600 -0.117 0.000 2.123 71 M HA 0.131 4.510 4.480 -0.169 0.000 0.263 71 M C 1.844 178.016 176.300 -0.213 0.000 1.069 71 M CA 1.039 56.208 55.300 -0.218 0.000 1.133 71 M CB -0.627 31.731 32.600 -0.403 0.000 1.356 71 M HN 0.136 nan 8.290 nan 0.000 0.415 72 A N 0.175 122.902 122.820 -0.155 0.000 1.917 72 A HA -0.173 4.045 4.320 -0.169 0.000 0.219 72 A C 2.194 179.743 177.584 -0.057 0.000 1.182 72 A CA 2.152 54.197 52.037 0.013 0.000 0.633 72 A CB -1.175 18.024 19.000 0.333 0.000 0.819 72 A HN 0.602 nan 8.150 nan 0.000 0.448 73 I N -1.095 119.313 120.570 -0.270 0.000 2.233 73 I HA -0.184 3.884 4.170 -0.169 0.000 0.243 73 I C 2.401 178.304 176.117 -0.357 0.000 1.093 73 I CA 1.102 62.011 61.300 -0.653 0.000 1.380 73 I CB -0.306 37.242 38.000 -0.752 0.000 1.067 73 I HN 0.408 nan 8.210 nan 0.000 0.413 74 L N 0.644 121.728 121.223 -0.231 0.000 2.043 74 L HA -0.230 4.009 4.340 -0.169 0.000 0.212 74 L C 2.442 179.242 176.870 -0.116 0.000 1.075 74 L CA 2.226 56.956 54.840 -0.182 0.000 0.752 74 L CB -1.021 40.986 42.059 -0.087 0.000 0.891 74 L HN 0.201 nan 8.230 nan 0.000 0.432 75 T N -0.120 114.377 114.554 -0.094 0.000 2.746 75 T HA -0.144 4.105 4.350 -0.169 0.000 0.267 75 T C 1.910 176.587 174.700 -0.039 0.000 1.039 75 T CA 1.385 63.455 62.100 -0.050 0.000 1.142 75 T CB -0.644 68.191 68.868 -0.055 0.000 0.866 75 T HN 0.543 nan 8.240 nan 0.000 0.444 76 A N 1.312 124.099 122.820 -0.055 0.000 1.898 76 A HA 0.051 4.269 4.320 -0.169 0.000 0.216 76 A C 2.190 179.676 177.584 -0.164 0.000 1.181 76 A CA 0.933 52.879 52.037 -0.153 0.000 0.620 76 A CB -0.752 18.095 19.000 -0.255 0.000 0.819 76 A HN 0.310 nan 8.150 nan 0.000 0.442 77 L N 0.411 121.570 121.223 -0.108 0.000 2.043 77 L HA -0.206 4.033 4.340 -0.169 0.000 0.212 77 L C 2.075 178.936 176.870 -0.014 0.000 1.075 77 L CA 2.400 57.195 54.840 -0.076 0.000 0.752 77 L CB -1.173 40.802 42.059 -0.139 0.000 0.891 77 L HN 0.551 nan 8.230 nan 0.000 0.432 78 D N -0.710 119.692 120.400 0.004 0.000 2.097 78 D HA -0.227 4.311 4.640 -0.169 0.000 0.195 78 D C 2.274 178.598 176.300 0.039 0.000 0.989 78 D CA 1.205 55.242 54.000 0.061 0.000 0.827 78 D CB 0.017 40.862 40.800 0.076 0.000 0.966 78 D HN 0.132 nan 8.370 nan 0.000 0.456 79 K N -0.272 120.134 120.400 0.010 0.000 2.209 79 K HA -0.074 4.145 4.320 -0.169 0.000 0.204 79 K C 1.712 178.318 176.600 0.010 0.000 1.048 79 K CA 0.643 56.938 56.287 0.012 0.000 0.940 79 K CB -0.091 32.415 32.500 0.009 0.000 0.729 79 K HN 0.263 nan 8.250 nan 0.000 0.451 80 L N -0.179 121.039 121.223 -0.009 0.000 2.627 80 L HA 0.080 4.319 4.340 -0.169 0.000 0.233 80 L C 1.056 177.942 176.870 0.026 0.000 1.144 80 L CA 0.485 55.326 54.840 0.002 0.000 0.892 80 L CB 0.165 42.208 42.059 -0.027 0.000 1.039 80 L HN 0.476 nan 8.230 nan 0.000 0.442 81 G N 0.306 109.130 108.800 0.040 0.000 2.159 81 G HA2 -0.280 3.578 3.960 -0.169 0.000 0.256 81 G HA3 -0.280 3.578 3.960 -0.169 0.000 0.256 81 G C 0.286 175.230 174.900 0.073 0.000 0.977 81 G CA 0.273 45.405 45.100 0.052 0.000 0.652 81 G HN 0.238 nan 8.290 nan 0.000 0.531 82 V N 1.303 121.272 119.914 0.092 0.000 2.389 82 V HA 0.748 4.766 4.120 -0.169 0.000 0.264 82 V C 0.241 176.499 176.094 0.273 0.000 1.049 82 V CA 0.295 62.683 62.300 0.147 0.000 0.932 82 V CB 0.512 32.413 31.823 0.129 0.000 1.011 82 V HN 0.586 nan 8.190 nan 0.000 0.475 83 K N 4.237 124.761 120.400 0.206 0.000 2.509 83 K HA 0.854 5.072 4.320 -0.169 0.000 0.266 83 K C -1.037 175.441 176.600 -0.203 0.000 0.987 83 K CA -0.779 55.598 56.287 0.150 0.000 0.868 83 K CB 2.233 34.812 32.500 0.131 0.000 1.421 83 K HN 0.629 nan 8.250 nan 0.000 0.444 84 S N -0.051 115.418 115.700 -0.385 0.000 2.558 84 S HA 0.233 4.601 4.470 -0.169 0.000 0.277 84 S C -1.024 173.466 174.600 -0.183 0.000 1.143 84 S CA -0.758 57.097 58.200 -0.576 0.000 0.865 84 S CB 0.856 63.234 63.200 -1.370 0.000 1.102 84 S HN 0.920 nan 8.310 nan 0.000 0.454 85 H N 3.210 122.187 119.070 -0.154 0.000 2.567 85 H HA 0.475 4.928 4.556 -0.171 0.000 0.267 85 H C -0.527 174.772 175.328 -0.049 0.000 1.148 85 H CA -0.348 55.657 56.048 -0.072 0.000 1.031 85 H CB -0.342 29.376 29.762 -0.074 0.000 1.691 85 H HN 0.454 nan 8.280 nan 0.000 0.588 86 I N 2.275 122.710 120.570 -0.226 0.000 2.468 86 I HA 0.307 4.375 4.170 -0.169 0.000 0.285 86 I C -0.518 175.593 176.117 -0.010 0.000 1.039 86 I CA -0.646 60.590 61.300 -0.107 0.000 1.074 86 I CB 2.002 39.884 38.000 -0.196 0.000 1.228 86 I HN 0.235 nan 8.210 nan 0.000 0.436 87 S N 4.801 120.592 115.700 0.152 0.000 2.618 87 S HA 0.921 5.289 4.470 -0.169 0.000 0.277 87 S C -0.614 174.165 174.600 0.299 0.000 1.138 87 S CA -0.696 57.672 58.200 0.280 0.000 0.844 87 S CB 2.392 65.930 63.200 0.562 0.000 1.127 87 S HN 1.007 nan 8.310 nan 0.000 0.474 88 C N -0.629 118.880 119.300 0.349 0.000 3.249 88 C HA 1.011 5.369 4.460 -0.169 0.000 0.350 88 C C 0.231 175.485 174.990 0.440 0.000 1.431 88 C CA 0.185 59.415 59.018 0.353 0.000 1.209 88 C CB 0.744 28.631 27.740 0.245 0.000 1.546 88 C HN 1.660 nan 8.230 nan 0.000 0.450 89 G N -0.443 108.610 108.800 0.421 0.000 3.022 89 G HA2 0.728 4.587 3.960 -0.169 0.000 0.284 89 G HA3 0.728 4.587 3.960 -0.169 0.000 0.284 89 G C -2.003 173.134 174.900 0.396 0.000 1.375 89 G CA -0.453 44.896 45.100 0.414 0.000 0.902 89 G HN 1.454 nan 8.290 nan 0.000 0.538 90 L N 1.165 122.524 121.223 0.227 0.000 2.401 90 L HA 0.558 4.796 4.340 -0.169 0.000 0.263 90 L C 0.875 177.811 176.870 0.110 0.000 1.004 90 L CA 0.540 55.439 54.840 0.098 0.000 0.881 90 L CB -0.038 41.877 42.059 -0.241 0.000 1.219 90 L HN 1.236 nan 8.230 nan 0.000 0.441 91 S N 3.879 119.661 115.700 0.136 0.000 4.158 91 S HA -0.337 4.031 4.470 -0.169 0.000 0.553 91 S C 1.233 175.973 174.600 0.234 0.000 1.866 91 S CA 1.993 60.311 58.200 0.197 0.000 4.249 91 S CB -1.313 62.044 63.200 0.261 0.000 0.211 91 S HN 0.792 nan 8.310 nan 0.000 0.455 92 L N 2.983 124.326 121.223 0.200 0.000 2.046 92 L HA 0.242 4.481 4.340 -0.169 0.000 0.208 92 L C 2.495 179.524 176.870 0.266 0.000 1.077 92 L CA 3.011 57.978 54.840 0.212 0.000 0.747 92 L CB -1.363 40.753 42.059 0.096 0.000 0.896 92 L HN 0.728 nan 8.230 nan 0.000 0.432 93 G N -1.244 107.694 108.800 0.231 0.000 2.535 93 G HA2 -0.297 3.561 3.960 -0.169 0.000 0.218 93 G HA3 -0.297 3.561 3.960 -0.169 0.000 0.218 93 G C 1.423 176.487 174.900 0.274 0.000 1.122 93 G CA 0.718 45.980 45.100 0.271 0.000 0.769 93 G HN 0.593 nan 8.290 nan 0.000 0.549 94 E N -0.567 119.775 120.200 0.237 0.000 2.153 94 E HA -0.167 4.082 4.350 -0.169 0.000 0.194 94 E C 1.795 178.388 176.600 -0.011 0.000 0.988 94 E CA 0.750 57.234 56.400 0.140 0.000 0.811 94 E CB -0.233 29.520 29.700 0.089 0.000 0.746 94 E HN 0.636 nan 8.360 nan 0.000 0.466 95 Y N 0.348 120.674 120.300 0.042 0.000 2.200 95 Y HA -0.155 4.288 4.550 -0.178 0.000 0.290 95 Y C 2.732 178.574 175.900 -0.097 0.000 1.137 95 Y CA 1.419 59.505 58.100 -0.023 0.000 1.163 95 Y CB -0.187 38.253 38.460 -0.033 0.000 0.988 95 Y HN 0.044 nan 8.280 nan 0.000 0.518 96 S N -0.110 115.570 115.700 -0.033 0.000 2.382 96 S HA -0.233 4.135 4.470 -0.169 0.000 0.228 96 S C 2.300 176.531 174.600 -0.616 0.000 1.027 96 S CA 0.964 58.919 58.200 -0.409 0.000 0.991 96 S CB -0.636 62.141 63.200 -0.706 0.000 0.823 96 S HN 0.522 nan 8.310 nan 0.000 0.469 97 A N 1.582 124.229 122.820 -0.288 0.000 1.873 97 A HA 0.025 4.244 4.320 -0.169 0.000 0.215 97 A C 2.114 179.713 177.584 0.025 0.000 1.186 97 A CA 1.107 53.183 52.037 0.066 0.000 0.616 97 A CB -0.715 18.482 19.000 0.328 0.000 0.823 97 A HN 0.448 nan 8.150 nan 0.000 0.442 98 L N -0.632 120.548 121.223 -0.072 0.000 2.093 98 L HA -0.150 4.089 4.340 -0.169 0.000 0.208 98 L C 2.419 179.244 176.870 -0.076 0.000 1.085 98 L CA 0.993 55.753 54.840 -0.133 0.000 0.755 98 L CB -0.480 41.441 42.059 -0.229 0.000 0.904 98 L HN 0.372 nan 8.230 nan 0.000 0.435 99 I N -0.805 119.742 120.570 -0.038 0.000 2.179 99 I HA -0.323 3.745 4.170 -0.169 0.000 0.242 99 I C 2.667 178.801 176.117 0.029 0.000 1.088 99 I CA 1.293 62.597 61.300 0.007 0.000 1.357 99 I CB -0.419 37.607 38.000 0.045 0.000 1.051 99 I HN 0.300 nan 8.210 nan 0.000 0.409 100 H N 1.113 120.135 119.070 -0.080 0.000 2.387 100 H HA -0.188 4.279 4.556 -0.149 0.000 0.299 100 H C 2.339 177.696 175.328 0.048 0.000 1.099 100 H CA 1.921 57.977 56.048 0.013 0.000 1.315 100 H CB -0.222 29.602 29.762 0.103 0.000 1.380 100 H HN 0.349 nan 8.280 nan 0.000 0.513 101 S N -1.024 114.590 115.700 -0.144 0.000 2.515 101 S HA 0.055 4.424 4.470 -0.169 0.000 0.231 101 S C 1.986 176.511 174.600 -0.125 0.000 0.987 101 S CA 0.872 58.957 58.200 -0.191 0.000 0.936 101 S CB -0.592 62.529 63.200 -0.131 0.000 0.766 101 S HN 0.921 nan 8.310 nan 0.000 0.528 102 G N 0.388 109.142 108.800 -0.076 0.000 2.176 102 G HA2 -0.247 3.612 3.960 -0.169 0.000 0.253 102 G HA3 -0.247 3.612 3.960 -0.169 0.000 0.253 102 G C 0.990 175.861 174.900 -0.048 0.000 0.979 102 G CA 0.302 45.375 45.100 -0.046 0.000 0.641 102 G HN 1.260 nan 8.290 nan 0.000 0.530 103 A N -0.694 122.082 122.820 -0.073 0.000 1.969 103 A HA 0.548 4.767 4.320 -0.169 0.000 0.218 103 A C 1.120 178.672 177.584 -0.054 0.000 1.169 103 A CA 1.487 53.475 52.037 -0.082 0.000 0.635 103 A CB 0.024 18.937 19.000 -0.145 0.000 0.810 103 A HN 0.879 nan 8.150 nan 0.000 0.445 104 I N -0.340 120.207 120.570 -0.037 0.000 2.582 104 I HA 0.182 4.251 4.170 -0.169 0.000 0.292 104 I C -0.324 175.803 176.117 0.016 0.000 1.066 104 I CA -0.749 60.547 61.300 -0.008 0.000 1.053 104 I CB 1.849 39.855 38.000 0.009 0.000 1.241 104 I HN 0.250 nan 8.210 nan 0.000 0.421 105 N N 3.885 122.597 118.700 0.019 0.000 2.508 105 N HA 0.001 4.640 4.740 -0.169 0.000 0.264 105 N C 0.794 176.342 175.510 0.063 0.000 1.216 105 N CA 0.010 53.087 53.050 0.044 0.000 0.943 105 N CB 1.035 39.536 38.487 0.023 0.000 1.113 105 N HN 0.602 nan 8.380 nan 0.000 0.447 106 F N 3.701 123.633 119.950 -0.030 0.000 2.043 106 F HA -0.188 4.282 4.527 -0.095 0.000 0.297 106 F C 1.879 177.648 175.800 -0.052 0.000 1.121 106 F CA 1.826 59.799 58.000 -0.045 0.000 1.199 106 F CB -0.310 38.663 39.000 -0.045 0.000 0.968 106 F HN 0.658 nan 8.300 nan 0.000 0.478 107 E N 0.422 120.457 120.200 -0.276 0.000 2.097 107 E HA -0.228 4.020 4.350 -0.169 0.000 0.196 107 E C 1.899 178.323 176.600 -0.293 0.000 1.000 107 E CA 1.821 58.009 56.400 -0.353 0.000 0.804 107 E CB -0.442 29.186 29.700 -0.120 0.000 0.740 107 E HN 0.475 nan 8.360 nan 0.000 0.454 108 D N -0.602 119.694 120.400 -0.173 0.000 2.144 108 D HA -0.064 4.475 4.640 -0.169 0.000 0.200 108 D C 1.977 178.184 176.300 -0.154 0.000 0.978 108 D CA 1.274 55.197 54.000 -0.128 0.000 0.833 108 D CB -0.704 40.060 40.800 -0.060 0.000 0.961 108 D HN 0.290 nan 8.370 nan 0.000 0.470 109 G N 1.401 110.102 108.800 -0.166 0.000 2.514 109 G HA2 -0.255 3.603 3.960 -0.169 0.000 0.217 109 G HA3 -0.255 3.603 3.960 -0.169 0.000 0.217 109 G C 1.870 176.604 174.900 -0.277 0.000 1.198 109 G CA 2.209 47.219 45.100 -0.150 0.000 0.780 109 G HN 0.328 nan 8.290 nan 0.000 0.565 110 V N -0.635 119.009 119.914 -0.450 0.000 2.295 110 V HA -0.130 3.889 4.120 -0.169 0.000 0.246 110 V C 2.504 178.394 176.094 -0.340 0.000 1.049 110 V CA 2.362 64.401 62.300 -0.434 0.000 1.024 110 V CB -0.828 30.647 31.823 -0.580 0.000 0.648 110 V HN 0.288 nan 8.190 nan 0.000 0.447 111 K N 0.059 120.276 120.400 -0.304 0.000 2.063 111 K HA -0.144 4.075 4.320 -0.169 0.000 0.208 111 K C 2.195 178.647 176.600 -0.246 0.000 1.048 111 K CA 1.863 58.003 56.287 -0.244 0.000 0.928 111 K CB -0.518 31.871 32.500 -0.186 0.000 0.713 111 K HN 0.436 nan 8.250 nan 0.000 0.442 112 L N 1.237 122.323 121.223 -0.229 0.000 2.017 112 L HA -0.150 4.088 4.340 -0.169 0.000 0.208 112 L C 2.231 178.897 176.870 -0.339 0.000 1.073 112 L CA 1.410 56.118 54.840 -0.219 0.000 0.745 112 L CB -0.441 41.534 42.059 -0.140 0.000 0.894 112 L HN 0.068 nan 8.230 nan 0.000 0.432 113 V N -2.713 116.947 119.914 -0.423 0.000 2.809 113 V HA -0.186 3.833 4.120 -0.169 0.000 0.256 113 V C 2.490 178.334 176.094 -0.418 0.000 1.080 113 V CA 1.761 63.760 62.300 -0.503 0.000 1.102 113 V CB -1.129 30.376 31.823 -0.530 0.000 0.705 113 V HN 0.565 nan 8.190 nan 0.000 0.475 114 K N 0.819 120.982 120.400 -0.396 0.000 2.026 114 K HA -0.179 4.039 4.320 -0.169 0.000 0.208 114 K C 2.300 178.594 176.600 -0.510 0.000 1.048 114 K CA 1.785 57.811 56.287 -0.434 0.000 0.929 114 K CB -0.191 32.053 32.500 -0.426 0.000 0.713 114 K HN 0.509 nan 8.250 nan 0.000 0.439 115 K N 0.348 120.425 120.400 -0.537 0.000 2.057 115 K HA -0.177 4.041 4.320 -0.169 0.000 0.207 115 K C 2.379 178.242 176.600 -1.227 0.000 1.049 115 K CA 1.434 57.207 56.287 -0.856 0.000 0.931 115 K CB -0.196 31.952 32.500 -0.586 0.000 0.714 115 K HN 0.176 nan 8.250 nan 0.000 0.440 116 R N 0.768 120.876 120.500 -0.654 0.000 2.083 116 R HA -0.147 4.092 4.340 -0.169 0.000 0.237 116 R C 2.307 178.401 176.300 -0.344 0.000 1.137 116 R CA 1.914 57.789 56.100 -0.375 0.000 0.951 116 R CB -0.577 29.544 30.300 -0.298 0.000 0.851 116 R HN 0.285 nan 8.270 nan 0.000 0.434 117 G N 0.996 109.578 108.800 -0.364 0.000 2.418 117 G HA2 -0.296 3.562 3.960 -0.169 0.000 0.217 117 G HA3 -0.296 3.562 3.960 -0.169 0.000 0.217 117 G C 1.408 176.192 174.900 -0.192 0.000 1.158 117 G CA 0.808 45.758 45.100 -0.250 0.000 0.771 117 G HN 0.352 nan 8.290 nan 0.000 0.545 118 K N -0.487 119.718 120.400 -0.324 0.000 2.032 118 K HA -0.104 4.115 4.320 -0.169 0.000 0.209 118 K C 2.261 178.830 176.600 -0.053 0.000 1.048 118 K CA 1.347 57.491 56.287 -0.239 0.000 0.927 118 K CB -0.274 31.982 32.500 -0.407 0.000 0.712 118 K HN 0.268 nan 8.250 nan 0.000 0.441 119 F N 0.902 120.820 119.950 -0.052 0.000 2.146 119 F HA -0.097 4.331 4.527 -0.166 0.000 0.298 119 F C 2.346 178.142 175.800 -0.007 0.000 1.096 119 F CA 1.000 58.981 58.000 -0.032 0.000 1.275 119 F CB -0.838 38.135 39.000 -0.046 0.000 1.008 119 F HN 0.014 nan 8.300 nan 0.000 0.480 120 M N -0.658 119.022 119.600 0.133 0.000 2.117 120 M HA -0.229 4.149 4.480 -0.169 0.000 0.262 120 M C 2.254 178.729 176.300 0.293 0.000 1.065 120 M CA 1.602 56.968 55.300 0.111 0.000 1.114 120 M CB -0.469 32.004 32.600 -0.212 0.000 1.361 120 M HN 0.062 nan 8.290 nan 0.000 0.408 121 Q N 0.796 120.735 119.800 0.231 0.000 2.123 121 Q HA -0.108 4.130 4.340 -0.169 0.000 0.199 121 Q C 1.368 177.450 176.000 0.137 0.000 0.966 121 Q CA 1.596 57.525 55.803 0.210 0.000 0.845 121 Q CB 0.027 28.853 28.738 0.147 0.000 0.907 121 Q HN 0.511 nan 8.270 nan 0.000 0.439 122 E N -0.990 119.288 120.200 0.130 0.000 2.442 122 E HA 0.077 4.325 4.350 -0.169 0.000 0.195 122 E C 1.607 178.263 176.600 0.094 0.000 1.030 122 E CA 0.353 56.816 56.400 0.105 0.000 0.869 122 E CB 0.094 29.864 29.700 0.117 0.000 0.857 122 E HN 0.397 nan 8.360 nan 0.000 0.505 123 A N 1.119 124.004 122.820 0.109 0.000 1.883 123 A HA -0.087 4.131 4.320 -0.169 0.000 0.217 123 A C 1.304 178.923 177.584 0.058 0.000 1.186 123 A CA 0.966 53.051 52.037 0.081 0.000 0.624 123 A CB 0.001 19.057 19.000 0.093 0.000 0.822 123 A HN 0.070 nan 8.150 nan 0.000 0.444 124 V N -0.822 119.127 119.914 0.059 0.000 2.555 124 V HA 0.621 4.639 4.120 -0.169 0.000 0.302 124 V C 0.491 176.602 176.094 0.028 0.000 1.038 124 V CA -0.859 61.463 62.300 0.037 0.000 0.887 124 V CB 1.192 33.034 31.823 0.031 0.000 0.991 124 V HN 0.555 nan 8.190 nan 0.000 0.434 125 A N 2.744 125.576 122.820 0.021 0.000 2.425 125 A HA 0.311 4.529 4.320 -0.169 0.000 0.242 125 A C 0.363 177.951 177.584 0.006 0.000 1.077 125 A CA -0.078 51.968 52.037 0.015 0.000 0.781 125 A CB 0.020 19.028 19.000 0.013 0.000 1.020 125 A HN 0.940 nan 8.150 nan 0.000 0.494 126 E N 0.293 120.495 120.200 0.003 0.000 2.465 126 E HA 0.323 4.572 4.350 -0.169 0.000 0.260 126 E C 1.212 177.806 176.600 -0.009 0.000 0.980 126 E CA 1.124 57.520 56.400 -0.006 0.000 0.927 126 E CB 0.025 29.723 29.700 -0.003 0.000 0.934 126 E HN 1.438 nan 8.360 nan 0.000 0.459 127 G N 3.700 112.490 108.800 -0.017 0.000 2.175 127 G HA2 -0.288 3.571 3.960 -0.169 0.000 0.244 127 G HA3 -0.288 3.571 3.960 -0.169 0.000 0.244 127 G C 0.624 175.518 174.900 -0.011 0.000 0.982 127 G CA 0.458 45.549 45.100 -0.015 0.000 0.641 127 G HN 0.699 nan 8.290 nan 0.000 0.527 128 I N -1.055 119.509 120.570 -0.009 0.000 3.616 128 I HA 0.623 4.692 4.170 -0.169 0.000 0.296 128 I C 0.959 177.073 176.117 -0.004 0.000 1.226 128 I CA 0.901 62.200 61.300 -0.002 0.000 1.394 128 I CB 0.589 38.592 38.000 0.005 0.000 1.171 128 I HN 0.355 nan 8.210 nan 0.000 0.442 129 G N 0.032 108.824 108.800 -0.014 0.000 2.569 129 G HA2 0.686 4.545 3.960 -0.169 0.000 0.300 129 G HA3 0.686 4.545 3.960 -0.169 0.000 0.300 129 G C -0.891 173.982 174.900 -0.045 0.000 1.269 129 G CA -0.368 44.721 45.100 -0.018 0.000 0.959 129 G HN 0.497 nan 8.290 nan 0.000 0.478 130 G N -1.138 107.634 108.800 -0.046 0.000 2.650 130 G HA2 0.595 4.454 3.960 -0.169 0.000 0.310 130 G HA3 0.595 4.454 3.960 -0.169 0.000 0.310 130 G C -1.336 173.529 174.900 -0.058 0.000 1.270 130 G CA -0.828 44.229 45.100 -0.071 0.000 0.810 130 G HN 0.672 nan 8.290 nan 0.000 0.493 131 M N -0.128 119.438 119.600 -0.056 0.000 2.501 131 M HA 0.600 4.978 4.480 -0.169 0.000 0.293 131 M C -1.344 174.944 176.300 -0.021 0.000 1.192 131 M CA -0.848 54.434 55.300 -0.030 0.000 0.886 131 M CB 2.922 35.505 32.600 -0.029 0.000 1.710 131 M HN 0.256 nan 8.290 nan 0.000 0.457 132 V N 1.650 121.556 119.914 -0.012 0.000 2.525 132 V HA 0.630 4.649 4.120 -0.169 0.000 0.299 132 V C -0.201 175.884 176.094 -0.015 0.000 1.034 132 V CA -0.980 61.312 62.300 -0.012 0.000 0.863 132 V CB 1.717 33.534 31.823 -0.009 0.000 0.999 132 V HN 0.972 nan 8.190 nan 0.000 0.423 133 A N 4.767 127.582 122.820 -0.008 0.000 2.488 133 A HA 0.620 4.838 4.320 -0.169 0.000 0.249 133 A C -0.300 177.279 177.584 -0.008 0.000 1.083 133 A CA -0.046 51.987 52.037 -0.006 0.000 0.768 133 A CB 0.400 19.408 19.000 0.013 0.000 1.017 133 A HN 0.778 nan 8.150 nan 0.000 0.496 134 V N 4.695 124.598 119.914 -0.018 0.000 2.444 134 V HA 0.374 4.393 4.120 -0.169 0.000 0.294 134 V C -0.155 175.941 176.094 0.002 0.000 1.022 134 V CA -0.242 62.053 62.300 -0.009 0.000 0.850 134 V CB 1.134 32.946 31.823 -0.018 0.000 0.992 134 V HN 0.769 nan 8.190 nan 0.000 0.426 135 L N 4.590 125.822 121.223 0.015 0.000 2.334 135 L HA 0.661 4.899 4.340 -0.169 0.000 0.273 135 L C 0.811 177.697 176.870 0.027 0.000 1.013 135 L CA -0.999 53.856 54.840 0.024 0.000 0.816 135 L CB 1.447 43.522 42.059 0.027 0.000 1.278 135 L HN 0.634 nan 8.230 nan 0.000 0.431 136 R N 1.637 122.156 120.500 0.032 0.000 3.531 136 R HA -0.127 4.112 4.340 -0.169 0.000 0.280 136 R C -1.187 175.133 176.300 0.033 0.000 1.130 136 R CA 0.849 56.968 56.100 0.032 0.000 0.757 136 R CB -0.759 29.558 30.300 0.028 0.000 1.218 136 R HN 0.488 nan 8.270 nan 0.000 0.454 137 M N -0.030 119.592 119.600 0.037 0.000 2.393 137 M HA 0.271 4.650 4.480 -0.169 0.000 0.299 137 M C 0.650 176.982 176.300 0.054 0.000 1.103 137 M CA -0.768 54.557 55.300 0.042 0.000 0.910 137 M CB 2.050 34.676 32.600 0.043 0.000 1.659 137 M HN 0.178 nan 8.290 nan 0.000 0.445 138 T N -1.038 113.548 114.554 0.053 0.000 2.813 138 T HA 0.290 4.539 4.350 -0.169 0.000 0.297 138 T C -2.064 172.690 174.700 0.091 0.000 1.036 138 T CA -1.166 60.971 62.100 0.062 0.000 1.044 138 T CB 0.494 69.386 68.868 0.040 0.000 0.993 138 T HN 0.358 nan 8.240 nan 0.000 0.535 139 P HA -0.090 nan 4.420 nan 0.000 0.216 139 P C 1.306 178.661 177.300 0.092 0.000 1.153 139 P CA 1.100 64.297 63.100 0.162 0.000 0.858 139 P CB 0.026 31.745 31.700 0.031 0.000 0.789 140 E N -0.527 119.699 120.200 0.043 0.000 2.077 140 E HA -0.200 4.049 4.350 -0.169 0.000 0.193 140 E C 2.195 178.815 176.600 0.033 0.000 0.989 140 E CA 1.208 57.624 56.400 0.026 0.000 0.800 140 E CB -0.756 28.950 29.700 0.010 0.000 0.746 140 E HN 0.378 nan 8.360 nan 0.000 0.452 141 Q N -0.129 119.694 119.800 0.039 0.000 2.084 141 Q HA -0.123 4.116 4.340 -0.169 0.000 0.202 141 Q C 2.215 178.243 176.000 0.046 0.000 0.978 141 Q CA 1.411 57.236 55.803 0.037 0.000 0.844 141 Q CB -0.047 28.714 28.738 0.038 0.000 0.898 141 Q HN 0.173 nan 8.270 nan 0.000 0.426 142 V N 1.591 121.546 119.914 0.069 0.000 2.490 142 V HA -0.242 3.776 4.120 -0.169 0.000 0.250 142 V C 1.445 177.584 176.094 0.075 0.000 1.061 142 V CA 1.738 64.086 62.300 0.079 0.000 1.064 142 V CB -0.480 31.405 31.823 0.103 0.000 0.670 142 V HN 0.335 nan 8.190 nan 0.000 0.461 143 D N -0.400 120.042 120.400 0.070 0.000 2.144 143 D HA -0.151 4.387 4.640 -0.169 0.000 0.199 143 D C 2.261 178.574 176.300 0.022 0.000 0.984 143 D CA 0.926 54.956 54.000 0.049 0.000 0.834 143 D CB -0.119 40.702 40.800 0.033 0.000 0.955 143 D HN 0.373 nan 8.370 nan 0.000 0.465 144 E N 0.477 120.683 120.200 0.010 0.000 2.072 144 E HA -0.114 4.134 4.350 -0.169 0.000 0.191 144 E C 2.267 178.841 176.600 -0.044 0.000 0.985 144 E CA 0.276 56.663 56.400 -0.021 0.000 0.801 144 E CB 0.002 29.688 29.700 -0.022 0.000 0.750 144 E HN 0.206 nan 8.360 nan 0.000 0.452 145 I N 1.189 121.756 120.570 -0.005 0.000 2.127 145 I HA -0.289 3.779 4.170 -0.169 0.000 0.241 145 I C 2.631 178.771 176.117 0.038 0.000 1.075 145 I CA 1.026 62.337 61.300 0.019 0.000 1.334 145 I CB -1.222 36.829 38.000 0.084 0.000 1.040 145 I HN 0.114 nan 8.210 nan 0.000 0.405 146 I N 0.822 121.423 120.570 0.052 0.000 2.151 146 I HA -0.350 3.719 4.170 -0.169 0.000 0.243 146 I C 2.635 178.775 176.117 0.039 0.000 1.080 146 I CA 1.794 63.132 61.300 0.063 0.000 1.339 146 I CB -0.329 37.711 38.000 0.065 0.000 1.039 146 I HN 0.276 nan 8.210 nan 0.000 0.409 147 E N 1.588 121.789 120.200 0.002 0.000 2.049 147 E HA -0.275 3.974 4.350 -0.169 0.000 0.198 147 E C 2.060 178.629 176.600 -0.052 0.000 1.007 147 E CA 1.831 58.216 56.400 -0.024 0.000 0.809 147 E CB -0.097 29.578 29.700 -0.041 0.000 0.749 147 E HN 0.322 nan 8.360 nan 0.000 0.450 148 K N -0.433 119.885 120.400 -0.136 0.000 2.217 148 K HA 0.038 4.257 4.320 -0.169 0.000 0.202 148 K C 2.073 178.677 176.600 0.007 0.000 1.051 148 K CA 1.209 57.329 56.287 -0.279 0.000 0.952 148 K CB 0.134 32.112 32.500 -0.870 0.000 0.736 148 K HN 0.036 nan 8.250 nan 0.000 0.453 149 S N 0.023 115.822 115.700 0.165 0.000 2.503 149 S HA 0.033 4.401 4.470 -0.169 0.000 0.217 149 S C 1.700 176.491 174.600 0.319 0.000 0.999 149 S CA 0.181 58.630 58.200 0.415 0.000 0.914 149 S CB 0.329 63.730 63.200 0.335 0.000 0.782 149 S HN 0.124 nan 8.310 nan 0.000 0.520 150 S N 2.505 118.297 115.700 0.154 0.000 2.423 150 S HA 0.004 4.372 4.470 -0.169 0.000 0.231 150 S C -0.923 173.699 174.600 0.036 0.000 1.014 150 S CA 0.886 59.140 58.200 0.090 0.000 0.965 150 S CB -0.987 62.242 63.200 0.048 0.000 0.785 150 S HN 0.426 nan 8.310 nan 0.000 0.495 151 P HA -0.016 nan 4.420 nan 0.000 0.230 151 P C 0.195 177.328 177.300 -0.278 0.000 1.158 151 P CA 0.886 63.864 63.100 -0.203 0.000 0.769 151 P CB -0.089 31.401 31.700 -0.350 0.000 0.807 152 Y N -1.140 119.199 120.300 0.066 0.000 2.457 152 Y HA 0.432 4.881 4.550 -0.169 0.000 0.263 152 Y C 1.606 177.532 175.900 0.043 0.000 1.164 152 Y CA 0.558 58.693 58.100 0.057 0.000 1.274 152 Y CB 0.125 38.629 38.460 0.073 0.000 1.097 152 Y HN -0.059 nan 8.280 nan 0.000 0.523 153 G N -0.027 108.858 108.800 0.141 0.000 2.343 153 G HA2 -0.067 3.791 3.960 -0.169 0.000 0.465 153 G HA3 -0.067 3.791 3.960 -0.169 0.000 0.465 153 G C -1.158 173.797 174.900 0.092 0.000 1.282 153 G CA -1.187 43.971 45.100 0.097 0.000 0.996 153 G HN -0.020 nan 8.290 nan 0.000 0.521 154 I N 0.638 121.250 120.570 0.070 0.000 2.581 154 I HA 0.384 4.453 4.170 -0.169 0.000 0.285 154 I C 0.520 176.680 176.117 0.072 0.000 1.129 154 I CA 0.132 61.471 61.300 0.065 0.000 1.397 154 I CB 0.867 38.899 38.000 0.053 0.000 1.399 154 I HN 0.546 nan 8.210 nan 0.000 0.537 155 V N 7.331 127.291 119.914 0.077 0.000 2.686 155 V HA 0.555 4.573 4.120 -0.169 0.000 0.306 155 V C -0.847 175.292 176.094 0.075 0.000 1.065 155 V CA -0.120 62.227 62.300 0.077 0.000 0.894 155 V CB 2.080 33.958 31.823 0.091 0.000 1.004 155 V HN 0.827 nan 8.190 nan 0.000 0.424 156 E N 3.736 123.980 120.200 0.074 0.000 2.408 156 E HA 0.584 4.833 4.350 -0.169 0.000 0.275 156 E C -0.221 176.428 176.600 0.082 0.000 0.935 156 E CA -0.733 55.718 56.400 0.085 0.000 0.775 156 E CB 2.157 31.911 29.700 0.090 0.000 1.277 156 E HN 0.977 nan 8.360 nan 0.000 0.455 157 G N 0.067 108.936 108.800 0.115 0.000 2.380 157 G HA2 0.327 4.186 3.960 -0.169 0.000 0.242 157 G HA3 0.327 4.186 3.960 -0.169 0.000 0.242 157 G C 0.275 175.218 174.900 0.071 0.000 1.298 157 G CA 0.489 45.638 45.100 0.081 0.000 0.878 157 G HN 0.487 nan 8.290 nan 0.000 0.542 158 A N 2.589 125.377 122.820 -0.053 0.000 2.026 158 A HA 0.357 4.575 4.320 -0.169 0.000 0.198 158 A C 0.909 178.441 177.584 -0.086 0.000 1.390 158 A CA 0.107 52.166 52.037 0.036 0.000 0.915 158 A CB 0.552 19.614 19.000 0.104 0.000 0.974 158 A HN 0.606 nan 8.150 nan 0.000 0.477 159 N N -0.910 117.636 118.700 -0.257 0.000 2.264 159 N HA 0.471 5.109 4.740 -0.169 0.000 0.288 159 N C -2.185 173.010 175.510 -0.525 0.000 1.094 159 N CA -0.169 52.718 53.050 -0.271 0.000 0.817 159 N CB 1.698 40.060 38.487 -0.208 0.000 1.604 159 N HN 0.190 nan 8.380 nan 0.000 0.473 160 Y N 1.204 121.452 120.300 -0.086 0.000 2.526 160 Y HA 0.343 4.791 4.550 -0.170 0.000 0.328 160 Y C 0.786 176.621 175.900 -0.109 0.000 0.995 160 Y CA -0.646 57.407 58.100 -0.079 0.000 1.304 160 Y CB 0.650 39.083 38.460 -0.045 0.000 1.096 160 Y HN 0.449 nan 8.280 nan 0.000 0.499 161 N N 0.759 119.352 118.700 -0.179 0.000 2.439 161 N HA 0.061 4.699 4.740 -0.169 0.000 0.176 161 N C 0.155 175.506 175.510 -0.265 0.000 1.029 161 N CA 0.708 53.477 53.050 -0.468 0.000 0.886 161 N CB 0.614 38.295 38.487 -1.344 0.000 1.057 161 N HN 0.544 nan 8.380 nan 0.000 0.437 162 S N -0.914 114.720 115.700 -0.111 0.000 2.643 162 S HA 0.427 4.796 4.470 -0.169 0.000 0.266 162 S C -3.204 171.427 174.600 0.051 0.000 1.130 162 S CA -1.092 57.130 58.200 0.037 0.000 0.817 162 S CB 1.429 64.727 63.200 0.163 0.000 1.107 162 S HN -0.240 nan 8.310 nan 0.000 0.471 163 P HA 0.361 nan 4.420 nan 0.000 0.263 163 P C 1.027 178.362 177.300 0.058 0.000 1.195 163 P CA 1.695 64.828 63.100 0.056 0.000 0.762 163 P CB 0.019 31.747 31.700 0.048 0.000 0.799 164 G N 2.408 111.240 108.800 0.053 0.000 2.155 164 G HA2 -0.281 3.577 3.960 -0.169 0.000 0.257 164 G HA3 -0.281 3.577 3.960 -0.169 0.000 0.257 164 G C -0.020 174.907 174.900 0.045 0.000 0.983 164 G CA -0.184 44.945 45.100 0.048 0.000 0.676 164 G HN 0.613 nan 8.290 nan 0.000 0.528 165 Q N -0.338 119.483 119.800 0.035 0.000 2.490 165 Q HA 0.636 4.875 4.340 -0.169 0.000 0.255 165 Q C -0.325 175.627 176.000 -0.080 0.000 0.997 165 Q CA -0.359 55.450 55.803 0.009 0.000 0.709 165 Q CB 1.315 30.100 28.738 0.079 0.000 1.255 165 Q HN 0.476 nan 8.270 nan 0.000 0.486 166 I N 1.244 121.755 120.570 -0.100 0.000 2.693 166 I HA 0.563 4.632 4.170 -0.169 0.000 0.303 166 I C -0.475 175.520 176.117 -0.203 0.000 1.025 166 I CA -1.250 59.909 61.300 -0.235 0.000 1.086 166 I CB 2.309 40.167 38.000 -0.236 0.000 1.268 166 I HN 0.128 nan 8.210 nan 0.000 0.440 167 V N 5.324 125.072 119.914 -0.276 0.000 2.540 167 V HA 0.510 4.529 4.120 -0.169 0.000 0.302 167 V C -0.223 175.774 176.094 -0.162 0.000 1.035 167 V CA -0.642 61.565 62.300 -0.155 0.000 0.873 167 V CB 1.793 33.565 31.823 -0.084 0.000 0.992 167 V HN 0.543 nan 8.190 nan 0.000 0.428 168 I N 2.051 122.574 120.570 -0.079 0.000 2.648 168 I HA 0.996 5.064 4.170 -0.169 0.000 0.304 168 I C -0.001 176.119 176.117 0.006 0.000 1.009 168 I CA -0.304 60.975 61.300 -0.035 0.000 1.114 168 I CB 2.281 40.275 38.000 -0.010 0.000 1.293 168 I HN 0.687 nan 8.210 nan 0.000 0.449 169 S N 2.757 118.478 115.700 0.035 0.000 2.651 169 S HA 1.047 5.415 4.470 -0.169 0.000 0.279 169 S C -0.326 174.303 174.600 0.049 0.000 1.148 169 S CA -0.108 58.118 58.200 0.042 0.000 0.837 169 S CB 1.729 64.971 63.200 0.069 0.000 1.138 169 S HN 1.742 nan 8.310 nan 0.000 0.478 170 G N 0.452 109.275 108.800 0.038 0.000 2.332 170 G HA2 0.253 4.111 3.960 -0.169 0.000 0.265 170 G HA3 0.253 4.111 3.960 -0.169 0.000 0.265 170 G C -1.931 172.987 174.900 0.030 0.000 1.329 170 G CA -0.880 44.246 45.100 0.043 0.000 0.949 170 G HN 0.845 nan 8.290 nan 0.000 0.476 171 E N 0.553 120.776 120.200 0.037 0.000 2.338 171 E HA 0.373 4.621 4.350 -0.169 0.000 0.272 171 E C 1.275 177.889 176.600 0.023 0.000 1.029 171 E CA -0.451 55.967 56.400 0.030 0.000 0.872 171 E CB 1.666 31.390 29.700 0.041 0.000 1.015 171 E HN 0.384 nan 8.360 nan 0.000 0.417 172 L N 2.494 123.722 121.223 0.008 0.000 2.079 172 L HA -0.215 4.024 4.340 -0.169 0.000 0.210 172 L C 2.311 179.177 176.870 -0.005 0.000 1.081 172 L CA 0.827 55.664 54.840 -0.005 0.000 0.752 172 L CB -0.389 41.662 42.059 -0.012 0.000 0.896 172 L HN 0.475 nan 8.230 nan 0.000 0.433 173 V N -0.183 119.735 119.914 0.008 0.000 2.427 173 V HA -0.259 3.759 4.120 -0.169 0.000 0.248 173 V C 2.575 178.676 176.094 0.011 0.000 1.051 173 V CA 1.868 64.172 62.300 0.006 0.000 1.048 173 V CB -0.049 31.791 31.823 0.028 0.000 0.666 173 V HN 0.473 nan 8.190 nan 0.000 0.456 174 A N -0.942 121.910 122.820 0.054 0.000 1.930 174 A HA -0.048 4.171 4.320 -0.169 0.000 0.215 174 A C 2.000 179.611 177.584 0.046 0.000 1.176 174 A CA 1.182 53.275 52.037 0.094 0.000 0.632 174 A CB -0.489 18.594 19.000 0.139 0.000 0.819 174 A HN 0.431 nan 8.150 nan 0.000 0.445 175 L N 0.019 121.257 121.223 0.025 0.000 2.079 175 L HA -0.150 4.089 4.340 -0.169 0.000 0.210 175 L C 2.265 179.117 176.870 -0.030 0.000 1.081 175 L CA 2.123 56.968 54.840 0.008 0.000 0.752 175 L CB -1.123 40.936 42.059 0.001 0.000 0.896 175 L HN 0.480 nan 8.230 nan 0.000 0.433 176 E N -0.701 119.463 120.200 -0.060 0.000 2.077 176 E HA -0.249 3.999 4.350 -0.169 0.000 0.193 176 E C 2.235 178.724 176.600 -0.184 0.000 0.989 176 E CA 1.236 57.572 56.400 -0.106 0.000 0.800 176 E CB 0.040 29.675 29.700 -0.108 0.000 0.746 176 E HN 0.202 nan 8.360 nan 0.000 0.452 177 K N -0.309 119.949 120.400 -0.236 0.000 2.097 177 K HA -0.029 4.189 4.320 -0.169 0.000 0.205 177 K C 1.829 178.232 176.600 -0.328 0.000 1.050 177 K CA 1.100 57.125 56.287 -0.438 0.000 0.938 177 K CB -0.206 31.948 32.500 -0.577 0.000 0.718 177 K HN 0.160 nan 8.250 nan 0.000 0.442 178 A N 0.596 123.407 122.820 -0.016 0.000 1.908 178 A HA -0.223 3.996 4.320 -0.169 0.000 0.218 178 A C 2.135 179.750 177.584 0.052 0.000 1.181 178 A CA 1.958 54.080 52.037 0.141 0.000 0.627 178 A CB -0.537 18.534 19.000 0.119 0.000 0.818 178 A HN 0.306 nan 8.150 nan 0.000 0.445 179 M N -0.904 118.677 119.600 -0.033 0.000 2.080 179 M HA -0.216 4.163 4.480 -0.169 0.000 0.260 179 M C 2.103 178.357 176.300 -0.077 0.000 1.068 179 M CA 1.937 57.211 55.300 -0.043 0.000 1.109 179 M CB -0.546 32.019 32.600 -0.057 0.000 1.342 179 M HN 0.503 nan 8.290 nan 0.000 0.405 180 E N 0.063 120.149 120.200 -0.189 0.000 2.049 180 E HA -0.200 4.048 4.350 -0.169 0.000 0.198 180 E C 1.825 178.325 176.600 -0.168 0.000 1.007 180 E CA 1.647 57.894 56.400 -0.255 0.000 0.809 180 E CB -0.299 29.118 29.700 -0.471 0.000 0.749 180 E HN 0.489 nan 8.360 nan 0.000 0.450 181 F N 0.604 120.538 119.950 -0.026 0.000 2.171 181 F HA -0.185 4.240 4.527 -0.170 0.000 0.300 181 F C 2.324 178.124 175.800 0.000 0.000 1.090 181 F CA 0.448 58.444 58.000 -0.006 0.000 1.293 181 F CB -0.195 38.809 39.000 0.007 0.000 1.013 181 F HN -0.003 nan 8.300 nan 0.000 0.486 182 I N -0.171 120.499 120.570 0.166 0.000 2.179 182 I HA -0.300 3.769 4.170 -0.169 0.000 0.242 182 I C 2.569 178.725 176.117 0.065 0.000 1.088 182 I CA 1.193 62.551 61.300 0.097 0.000 1.357 182 I CB -0.410 37.628 38.000 0.063 0.000 1.051 182 I HN 0.002 nan 8.210 nan 0.000 0.409 183 K N 1.024 121.448 120.400 0.039 0.000 2.009 183 K HA -0.221 3.997 4.320 -0.169 0.000 0.210 183 K C 1.877 178.498 176.600 0.036 0.000 1.049 183 K CA 1.775 58.075 56.287 0.022 0.000 0.929 183 K CB -0.348 32.149 32.500 -0.004 0.000 0.714 183 K HN 0.444 nan 8.250 nan 0.000 0.440 184 E N 0.009 120.242 120.200 0.056 0.000 2.331 184 E HA -0.134 4.114 4.350 -0.169 0.000 0.199 184 E C 1.454 178.092 176.600 0.063 0.000 1.008 184 E CA 0.605 57.044 56.400 0.066 0.000 0.843 184 E CB 0.107 29.873 29.700 0.111 0.000 0.761 184 E HN -0.010 nan 8.360 nan 0.000 0.507 185 V N -0.676 119.276 119.914 0.064 0.000 3.380 185 V HA 0.254 4.273 4.120 -0.169 0.000 0.307 185 V C 0.867 176.985 176.094 0.039 0.000 1.434 185 V CA 0.866 63.197 62.300 0.051 0.000 1.075 185 V CB 0.557 32.413 31.823 0.056 0.000 0.954 185 V HN 0.406 nan 8.190 nan 0.000 0.444 186 G N -0.274 108.548 108.800 0.035 0.000 2.159 186 G HA2 -0.155 3.703 3.960 -0.169 0.000 0.227 186 G HA3 -0.155 3.703 3.960 -0.169 0.000 0.227 186 G C 0.579 175.495 174.900 0.027 0.000 0.986 186 G CA 0.147 45.264 45.100 0.027 0.000 0.651 186 G HN 1.108 nan 8.290 nan 0.000 0.523 187 G N -0.821 107.998 108.800 0.032 0.000 2.535 187 G HA2 0.683 4.541 3.960 -0.169 0.000 0.303 187 G HA3 0.683 4.541 3.960 -0.169 0.000 0.303 187 G C -0.139 174.775 174.900 0.024 0.000 1.237 187 G CA -0.745 44.373 45.100 0.029 0.000 0.986 187 G HN 0.429 nan 8.290 nan 0.000 0.494 188 R N -1.116 119.397 120.500 0.021 0.000 2.686 188 R HA 0.636 4.874 4.340 -0.169 0.000 0.286 188 R C -0.964 175.343 176.300 0.012 0.000 0.969 188 R CA -0.640 55.468 56.100 0.014 0.000 0.898 188 R CB 2.378 32.686 30.300 0.013 0.000 1.183 188 R HN 0.651 nan 8.270 nan 0.000 0.456 189 A N 3.600 126.423 122.820 0.006 0.000 2.374 189 A HA 0.654 4.873 4.320 -0.169 0.000 0.305 189 A C -0.771 176.811 177.584 -0.004 0.000 1.053 189 A CA -0.689 51.350 52.037 0.002 0.000 0.726 189 A CB 0.893 19.893 19.000 0.001 0.000 1.229 189 A HN 0.648 nan 8.150 nan 0.000 0.431 190 I N 1.932 122.500 120.570 -0.003 0.000 2.418 190 I HA 0.329 4.397 4.170 -0.169 0.000 0.287 190 I C 0.252 176.363 176.117 -0.009 0.000 1.008 190 I CA -0.641 60.656 61.300 -0.005 0.000 1.104 190 I CB 1.967 39.968 38.000 0.001 0.000 1.264 190 I HN 0.663 nan 8.210 nan 0.000 0.438 191 K N 7.095 127.487 120.400 -0.014 0.000 2.402 191 K HA 0.311 4.530 4.320 -0.169 0.000 0.285 191 K C -0.526 176.064 176.600 -0.016 0.000 1.054 191 K CA -0.290 55.986 56.287 -0.018 0.000 1.001 191 K CB 0.508 32.994 32.500 -0.023 0.000 0.946 191 K HN 0.580 nan 8.250 nan 0.000 0.473 192 L N 6.407 127.620 121.223 -0.017 0.000 2.452 192 L HA 0.178 4.417 4.340 -0.169 0.000 0.267 192 L C -1.498 175.356 176.870 -0.025 0.000 1.188 192 L CA -1.742 53.090 54.840 -0.015 0.000 0.821 192 L CB 0.502 42.554 42.059 -0.011 0.000 1.102 192 L HN 0.616 nan 8.230 nan 0.000 0.470 193 P HA 0.189 nan 4.420 nan 0.000 0.211 193 P C -0.836 176.441 177.300 -0.039 0.000 1.833 193 P CA 0.034 63.119 63.100 -0.025 0.000 0.938 193 P CB 0.241 31.933 31.700 -0.012 0.000 1.808 194 V N 0.587 120.460 119.914 -0.068 0.000 2.769 194 V HA 0.334 4.352 4.120 -0.169 0.000 0.312 194 V C 1.157 177.168 176.094 -0.138 0.000 1.061 194 V CA -0.371 61.856 62.300 -0.122 0.000 0.931 194 V CB 2.093 33.802 31.823 -0.190 0.000 1.010 194 V HN 0.227 nan 8.190 nan 0.000 0.433 195 S N 0.682 116.287 115.700 -0.157 0.000 2.568 195 S HA 0.607 4.976 4.470 -0.169 0.000 0.232 195 S C 0.236 174.735 174.600 -0.168 0.000 0.975 195 S CA 0.210 58.334 58.200 -0.126 0.000 0.949 195 S CB 0.511 63.667 63.200 -0.074 0.000 0.829 195 S HN 1.121 nan 8.310 nan 0.000 0.479 196 A N 2.611 125.239 122.820 -0.320 0.000 2.343 196 A HA 0.740 4.958 4.320 -0.169 0.000 0.308 196 A C -3.007 174.328 177.584 -0.415 0.000 1.092 196 A CA -1.938 49.879 52.037 -0.367 0.000 0.751 196 A CB 1.197 19.906 19.000 -0.485 0.000 1.203 196 A HN 0.133 nan 8.150 nan 0.000 0.452 197 P HA 0.201 nan 4.420 nan 0.000 0.230 197 P C -0.641 176.716 177.300 0.095 0.000 1.791 197 P CA -0.092 62.985 63.100 -0.039 0.000 1.020 197 P CB -0.624 31.083 31.700 0.012 0.000 1.977 198 F N 2.038 121.974 119.950 -0.022 0.000 2.595 198 F HA 0.017 4.444 4.527 -0.168 0.000 0.359 198 F C 1.987 177.761 175.800 -0.042 0.000 1.147 198 F CA 0.271 58.191 58.000 -0.133 0.000 1.341 198 F CB -0.616 38.282 39.000 -0.170 0.000 1.104 198 F HN 0.434 nan 8.300 nan 0.000 0.603 199 H N -1.635 117.575 119.070 0.234 0.000 2.936 199 H HA -0.196 4.257 4.556 -0.171 0.000 0.276 199 H C 0.198 175.594 175.328 0.113 0.000 1.216 199 H CA 0.612 56.743 56.048 0.139 0.000 1.132 199 H CB -1.746 28.092 29.762 0.126 0.000 1.303 199 H HN 0.646 nan 8.280 nan 0.000 0.370 200 C N -1.619 117.783 119.300 0.170 0.000 2.822 200 C HA 0.660 5.018 4.460 -0.169 0.000 0.341 200 C C 2.335 177.382 174.990 0.094 0.000 1.301 200 C CA -0.092 59.001 59.018 0.125 0.000 1.706 200 C CB 1.526 29.329 27.740 0.104 0.000 2.178 200 C HN 0.425 nan 8.230 nan 0.000 0.481 201 S N 0.694 116.441 115.700 0.077 0.000 2.465 201 S HA -0.203 4.166 4.470 -0.169 0.000 0.241 201 S C 1.439 176.070 174.600 0.052 0.000 1.000 201 S CA 1.815 60.050 58.200 0.059 0.000 0.964 201 S CB -0.816 62.413 63.200 0.050 0.000 0.763 201 S HN 0.793 nan 8.310 nan 0.000 0.512 202 M N -0.030 119.604 119.600 0.057 0.000 2.460 202 M HA 0.121 4.500 4.480 -0.169 0.000 0.263 202 M C 0.897 177.230 176.300 0.055 0.000 1.071 202 M CA 0.779 56.110 55.300 0.051 0.000 1.096 202 M CB -0.337 32.293 32.600 0.050 0.000 1.408 202 M HN 0.274 nan 8.290 nan 0.000 0.463 203 L N 0.076 121.338 121.223 0.064 0.000 2.629 203 L HA 0.022 4.260 4.340 -0.169 0.000 0.230 203 L C 2.023 178.917 176.870 0.040 0.000 1.151 203 L CA 0.632 55.509 54.840 0.062 0.000 0.924 203 L CB -0.579 41.521 42.059 0.068 0.000 1.137 203 L HN 0.211 nan 8.230 nan 0.000 0.457 204 Q N 1.100 120.919 119.800 0.033 0.000 2.133 204 Q HA -0.191 4.047 4.340 -0.169 0.000 0.208 204 Q C -0.759 175.241 176.000 -0.000 0.000 0.991 204 Q CA 2.319 58.133 55.803 0.018 0.000 0.867 204 Q CB -1.013 27.735 28.738 0.016 0.000 0.911 204 Q HN 0.270 nan 8.270 nan 0.000 0.417 205 P HA -0.019 nan 4.420 nan 0.000 0.219 205 P C 0.557 177.820 177.300 -0.063 0.000 1.150 205 P CA 1.817 64.897 63.100 -0.033 0.000 0.814 205 P CB -0.273 31.416 31.700 -0.018 0.000 0.787 206 A N 0.069 122.882 122.820 -0.012 0.000 1.969 206 A HA -0.009 4.210 4.320 -0.169 0.000 0.218 206 A C 2.277 179.860 177.584 -0.002 0.000 1.169 206 A CA 1.736 53.781 52.037 0.014 0.000 0.635 206 A CB -1.476 17.583 19.000 0.099 0.000 0.810 206 A HN 0.180 nan 8.150 nan 0.000 0.445 207 A N 0.233 123.055 122.820 0.003 0.000 1.877 207 A HA -0.177 4.042 4.320 -0.169 0.000 0.216 207 A C 1.889 179.461 177.584 -0.020 0.000 1.186 207 A CA 1.615 53.660 52.037 0.014 0.000 0.620 207 A CB -0.586 18.427 19.000 0.023 0.000 0.822 207 A HN 0.622 nan 8.150 nan 0.000 0.443 208 E N -0.097 120.072 120.200 -0.053 0.000 2.085 208 E HA -0.220 4.029 4.350 -0.169 0.000 0.194 208 E C 2.058 178.570 176.600 -0.147 0.000 0.994 208 E CA 1.496 57.849 56.400 -0.079 0.000 0.801 208 E CB -0.189 29.464 29.700 -0.077 0.000 0.743 208 E HN 0.581 nan 8.360 nan 0.000 0.453 209 K N 0.347 120.580 120.400 -0.278 0.000 2.097 209 K HA -0.116 4.102 4.320 -0.169 0.000 0.205 209 K C 2.179 178.556 176.600 -0.372 0.000 1.050 209 K CA 0.587 56.538 56.287 -0.559 0.000 0.938 209 K CB -0.084 31.661 32.500 -1.258 0.000 0.718 209 K HN 0.025 nan 8.250 nan 0.000 0.442 210 L N 1.859 123.024 121.223 -0.097 0.000 2.056 210 L HA -0.142 4.096 4.340 -0.169 0.000 0.207 210 L C 2.238 179.159 176.870 0.085 0.000 1.078 210 L CA 1.748 56.682 54.840 0.156 0.000 0.749 210 L CB -0.428 41.749 42.059 0.196 0.000 0.901 210 L HN 0.172 nan 8.230 nan 0.000 0.433 211 E N -0.598 119.620 120.200 0.030 0.000 2.049 211 E HA -0.293 3.956 4.350 -0.169 0.000 0.198 211 E C 1.712 178.320 176.600 0.014 0.000 1.007 211 E CA 1.846 58.261 56.400 0.024 0.000 0.809 211 E CB -0.122 29.581 29.700 0.005 0.000 0.749 211 E HN 0.544 nan 8.360 nan 0.000 0.450 212 D N 0.281 120.670 120.400 -0.018 0.000 2.123 212 D HA -0.171 4.368 4.640 -0.169 0.000 0.196 212 D C 1.938 178.247 176.300 0.015 0.000 0.992 212 D CA 0.992 54.981 54.000 -0.017 0.000 0.833 212 D CB -0.200 40.567 40.800 -0.055 0.000 0.954 212 D HN 0.245 nan 8.370 nan 0.000 0.455 213 E N 0.553 120.782 120.200 0.048 0.000 2.051 213 E HA -0.090 4.159 4.350 -0.169 0.000 0.192 213 E C 2.594 179.230 176.600 0.061 0.000 0.991 213 E CA 0.203 56.652 56.400 0.083 0.000 0.799 213 E CB -0.536 29.269 29.700 0.175 0.000 0.748 213 E HN 0.333 nan 8.360 nan 0.000 0.449 214 L N 1.472 122.738 121.223 0.072 0.000 2.043 214 L HA -0.239 4.000 4.340 -0.169 0.000 0.212 214 L C 2.010 178.905 176.870 0.041 0.000 1.075 214 L CA 1.144 56.023 54.840 0.066 0.000 0.752 214 L CB -0.530 41.578 42.059 0.082 0.000 0.891 214 L HN 0.094 nan 8.230 nan 0.000 0.432 215 N N 0.105 118.824 118.700 0.032 0.000 2.443 215 N HA -0.161 4.478 4.740 -0.169 0.000 0.184 215 N C 1.606 177.125 175.510 0.015 0.000 1.037 215 N CA 1.093 54.155 53.050 0.020 0.000 0.896 215 N CB -0.062 38.433 38.487 0.013 0.000 0.959 215 N HN 0.427 nan 8.380 nan 0.000 0.442 216 K N 0.096 120.506 120.400 0.016 0.000 2.314 216 K HA 0.104 4.322 4.320 -0.169 0.000 0.198 216 K C 1.154 177.758 176.600 0.006 0.000 1.045 216 K CA 0.252 56.545 56.287 0.010 0.000 0.988 216 K CB 0.501 33.007 32.500 0.010 0.000 0.783 216 K HN 0.216 nan 8.250 nan 0.000 0.484 217 I N -0.851 119.724 120.570 0.009 0.000 2.924 217 I HA 0.241 4.309 4.170 -0.169 0.000 0.316 217 I C -0.334 175.785 176.117 0.004 0.000 1.014 217 I CA -0.671 60.631 61.300 0.003 0.000 1.106 217 I CB 1.646 39.646 38.000 0.000 0.000 1.311 217 I HN -0.132 nan 8.210 nan 0.000 0.502 218 S N 4.535 120.235 115.700 -0.000 0.000 2.489 218 S HA 0.647 5.015 4.470 -0.169 0.000 0.277 218 S C -0.398 174.200 174.600 -0.002 0.000 1.230 218 S CA -0.625 57.575 58.200 -0.001 0.000 1.053 218 S CB 0.549 63.748 63.200 -0.002 0.000 0.955 218 S HN 0.513 nan 8.310 nan 0.000 0.488 219 I N 3.465 124.033 120.570 -0.004 0.000 2.389 219 I HA 0.353 4.421 4.170 -0.169 0.000 0.288 219 I C -0.155 175.952 176.117 -0.017 0.000 0.999 219 I CA -0.580 60.713 61.300 -0.011 0.000 1.129 219 I CB 1.381 39.376 38.000 -0.007 0.000 1.288 219 I HN 0.644 nan 8.210 nan 0.000 0.444 220 N N 5.295 123.979 118.700 -0.026 0.000 2.485 220 N HA 0.276 4.915 4.740 -0.169 0.000 0.280 220 N C -0.425 175.062 175.510 -0.039 0.000 1.205 220 N CA -0.858 52.176 53.050 -0.027 0.000 0.959 220 N CB 1.295 39.766 38.487 -0.025 0.000 1.206 220 N HN 0.475 nan 8.380 nan 0.000 0.545 221 K N 1.251 121.631 120.400 -0.033 0.000 2.485 221 K HA 0.053 4.271 4.320 -0.169 0.000 0.277 221 K C -0.270 176.297 176.600 -0.056 0.000 0.990 221 K CA -0.087 56.178 56.287 -0.037 0.000 0.994 221 K CB 0.320 32.804 32.500 -0.027 0.000 0.906 221 K HN 0.396 nan 8.250 nan 0.000 0.488 222 L N 3.749 124.931 121.223 -0.068 0.000 2.380 222 L HA 0.168 4.406 4.340 -0.169 0.000 0.273 222 L C 0.572 177.402 176.870 -0.067 0.000 1.138 222 L CA -0.437 54.350 54.840 -0.087 0.000 0.832 222 L CB 0.366 42.361 42.059 -0.107 0.000 1.124 222 L HN 0.657 nan 8.230 nan 0.000 0.454 223 N N 1.685 120.336 118.700 -0.081 0.000 2.498 223 N HA 0.359 4.997 4.740 -0.169 0.000 0.287 223 N C 0.556 176.024 175.510 -0.069 0.000 1.097 223 N CA 0.671 53.674 53.050 -0.078 0.000 0.973 223 N CB 1.966 40.395 38.487 -0.097 0.000 1.153 223 N HN 0.891 nan 8.380 nan 0.000 0.472 224 G N 1.527 110.305 108.800 -0.037 0.000 2.601 224 G HA2 -0.274 3.585 3.960 -0.169 0.000 0.261 224 G HA3 -0.274 3.585 3.960 -0.169 0.000 0.261 224 G C -0.436 174.496 174.900 0.052 0.000 1.289 224 G CA -0.325 44.798 45.100 0.038 0.000 0.920 224 G HN 0.561 nan 8.290 nan 0.000 0.571 225 I N -0.056 120.570 120.570 0.093 0.000 2.406 225 I HA 0.522 4.591 4.170 -0.169 0.000 0.290 225 I C -0.037 176.146 176.117 0.109 0.000 0.999 225 I CA -0.903 60.453 61.300 0.092 0.000 1.124 225 I CB 1.982 40.036 38.000 0.090 0.000 1.289 225 I HN 0.379 nan 8.210 nan 0.000 0.441 226 V N 6.449 126.443 119.914 0.134 0.000 2.540 226 V HA 0.437 4.456 4.120 -0.169 0.000 0.302 226 V C 0.095 176.363 176.094 0.291 0.000 1.035 226 V CA -0.745 61.667 62.300 0.187 0.000 0.873 226 V CB 1.909 33.776 31.823 0.072 0.000 0.992 226 V HN 0.575 nan 8.190 nan 0.000 0.428 227 M N 3.147 122.890 119.600 0.237 0.000 2.211 227 M HA 0.318 4.696 4.480 -0.169 0.000 0.356 227 M C 0.395 176.812 176.300 0.195 0.000 1.216 227 M CA 0.277 55.681 55.300 0.173 0.000 1.134 227 M CB 1.079 33.736 32.600 0.095 0.000 1.564 227 M HN 0.692 nan 8.290 nan 0.000 0.463 228 S N 2.630 118.339 115.700 0.014 0.000 2.475 228 S HA 0.247 4.615 4.470 -0.169 0.000 0.281 228 S C 0.909 175.482 174.600 -0.045 0.000 1.198 228 S CA -0.521 57.597 58.200 -0.136 0.000 1.063 228 S CB 0.220 63.077 63.200 -0.572 0.000 0.972 228 S HN 0.745 nan 8.310 nan 0.000 0.486 229 N N 3.042 121.758 118.700 0.025 0.000 2.166 229 N HA -0.125 4.514 4.740 -0.169 0.000 0.186 229 N C 1.512 177.024 175.510 0.003 0.000 1.019 229 N CA 1.161 54.238 53.050 0.045 0.000 0.856 229 N CB -0.090 38.444 38.487 0.078 0.000 0.993 229 N HN 0.464 nan 8.380 nan 0.000 0.426 230 V N 1.442 121.339 119.914 -0.028 0.000 2.307 230 V HA -0.194 3.824 4.120 -0.169 0.000 0.245 230 V C 2.012 178.070 176.094 -0.059 0.000 1.045 230 V CA 1.619 63.900 62.300 -0.032 0.000 1.024 230 V CB -0.281 31.517 31.823 -0.042 0.000 0.651 230 V HN 0.260 nan 8.190 nan 0.000 0.449 231 K N -0.333 120.003 120.400 -0.106 0.000 2.167 231 K HA 0.117 4.335 4.320 -0.169 0.000 0.203 231 K C 1.481 178.032 176.600 -0.081 0.000 1.052 231 K CA 0.818 57.041 56.287 -0.107 0.000 0.956 231 K CB -0.159 32.247 32.500 -0.157 0.000 0.735 231 K HN 0.576 nan 8.250 nan 0.000 0.451 232 G N 2.576 111.334 108.800 -0.070 0.000 2.176 232 G HA2 -0.288 3.571 3.960 -0.169 0.000 0.252 232 G HA3 -0.288 3.571 3.960 -0.169 0.000 0.252 232 G C -0.301 174.563 174.900 -0.060 0.000 1.024 232 G CA 0.949 46.012 45.100 -0.062 0.000 0.755 232 G HN 0.523 nan 8.290 nan 0.000 0.507 233 E N -2.414 117.750 120.200 -0.060 0.000 2.429 233 E HA 0.663 4.911 4.350 -0.169 0.000 0.277 233 E C -0.005 176.573 176.600 -0.036 0.000 1.130 233 E CA -0.776 55.599 56.400 -0.042 0.000 0.875 233 E CB 0.121 29.795 29.700 -0.043 0.000 1.443 233 E HN 1.380 nan 8.360 nan 0.000 0.444 234 A N 0.609 123.430 122.820 0.002 0.000 2.462 234 A HA 0.291 4.510 4.320 -0.169 0.000 0.243 234 A C -0.810 176.799 177.584 0.041 0.000 1.076 234 A CA -0.150 51.921 52.037 0.057 0.000 0.773 234 A CB -0.457 18.585 19.000 0.069 0.000 1.010 234 A HN 0.456 nan 8.150 nan 0.000 0.493 235 Y N 1.109 121.412 120.300 0.006 0.000 2.717 235 Y HA 0.173 4.624 4.550 -0.166 0.000 0.330 235 Y C 0.676 176.576 175.900 -0.000 0.000 1.217 235 Y CA 0.918 59.018 58.100 0.000 0.000 1.506 235 Y CB 0.179 38.638 38.460 -0.002 0.000 1.268 235 Y HN 0.454 nan 8.280 nan 0.000 0.561 236 L N 3.322 124.623 121.223 0.130 0.000 2.334 236 L HA 0.268 4.506 4.340 -0.169 0.000 0.270 236 L C 0.981 177.904 176.870 0.089 0.000 1.018 236 L CA -0.896 53.993 54.840 0.082 0.000 0.811 236 L CB 1.573 43.654 42.059 0.036 0.000 1.271 236 L HN 0.598 nan 8.230 nan 0.000 0.443 237 E N -1.007 119.226 120.200 0.055 0.000 2.268 237 E HA -0.177 4.071 4.350 -0.169 0.000 0.195 237 E C 0.645 177.268 176.600 0.039 0.000 0.995 237 E CA 0.752 57.178 56.400 0.043 0.000 0.836 237 E CB -0.097 29.616 29.700 0.022 0.000 0.763 237 E HN 0.479 nan 8.360 nan 0.000 0.491 238 D N 0.622 121.042 120.400 0.033 0.000 2.340 238 D HA 0.000 4.539 4.640 -0.169 0.000 0.220 238 D C -0.470 175.848 176.300 0.030 0.000 1.039 238 D CA -0.004 54.011 54.000 0.025 0.000 0.866 238 D CB -0.053 40.756 40.800 0.014 0.000 0.913 238 D HN 0.029 nan 8.370 nan 0.000 0.523 239 D N 0.025 120.454 120.400 0.048 0.000 2.362 239 D HA -0.014 4.524 4.640 -0.169 0.000 0.242 239 D C 0.339 176.680 176.300 0.068 0.000 1.132 239 D CA -0.003 54.026 54.000 0.049 0.000 0.907 239 D CB 0.523 41.358 40.800 0.060 0.000 1.195 239 D HN -0.032 nan 8.370 nan 0.000 0.429 240 N N 2.120 120.851 118.700 0.052 0.000 2.437 240 N HA 0.076 4.714 4.740 -0.169 0.000 0.243 240 N C 1.168 176.738 175.510 0.100 0.000 1.041 240 N CA -0.221 52.865 53.050 0.060 0.000 0.940 240 N CB 0.497 39.006 38.487 0.036 0.000 1.133 240 N HN 0.377 nan 8.380 nan 0.000 0.506 241 I N 3.667 124.316 120.570 0.132 0.000 2.127 241 I HA -0.317 3.752 4.170 -0.169 0.000 0.241 241 I C 1.942 178.139 176.117 0.134 0.000 1.075 241 I CA 1.096 62.513 61.300 0.195 0.000 1.334 241 I CB -0.038 38.012 38.000 0.082 0.000 1.040 241 I HN 0.556 nan 8.210 nan 0.000 0.405 242 I N 0.575 121.193 120.570 0.080 0.000 2.185 242 I HA -0.360 3.709 4.170 -0.169 0.000 0.246 242 I C 2.681 178.838 176.117 0.068 0.000 1.088 242 I CA 1.783 63.124 61.300 0.069 0.000 1.347 242 I CB -0.453 37.577 38.000 0.050 0.000 1.041 242 I HN 0.352 nan 8.210 nan 0.000 0.415 243 E N 0.795 121.029 120.200 0.057 0.000 2.072 243 E HA -0.212 4.037 4.350 -0.169 0.000 0.190 243 E C 2.201 178.823 176.600 0.038 0.000 0.982 243 E CA 1.011 57.435 56.400 0.040 0.000 0.803 243 E CB 0.067 29.782 29.700 0.026 0.000 0.755 243 E HN 0.264 nan 8.360 nan 0.000 0.453 244 L N 0.824 122.070 121.223 0.038 0.000 2.191 244 L HA -0.129 4.109 4.340 -0.169 0.000 0.212 244 L C 2.198 179.096 176.870 0.047 0.000 1.103 244 L CA 0.997 55.837 54.840 0.001 0.000 0.769 244 L CB -0.557 41.446 42.059 -0.094 0.000 0.908 244 L HN 0.262 nan 8.230 nan 0.000 0.438 245 L N -1.831 119.442 121.223 0.084 0.000 2.249 245 L HA 0.007 4.245 4.340 -0.169 0.000 0.207 245 L C 2.333 179.273 176.870 0.116 0.000 1.090 245 L CA 1.243 56.137 54.840 0.091 0.000 0.802 245 L CB -0.995 41.109 42.059 0.076 0.000 0.947 245 L HN 0.172 nan 8.230 nan 0.000 0.453 246 T N -0.918 113.691 114.554 0.091 0.000 2.643 246 T HA -0.161 4.088 4.350 -0.169 0.000 0.264 246 T C 2.046 176.788 174.700 0.070 0.000 1.045 246 T CA 1.831 63.977 62.100 0.077 0.000 1.155 246 T CB -0.178 68.722 68.868 0.053 0.000 0.863 246 T HN 0.250 nan 8.240 nan 0.000 0.420 247 S N 1.181 116.916 115.700 0.058 0.000 2.387 247 S HA -0.219 4.149 4.470 -0.169 0.000 0.230 247 S C 2.099 176.753 174.600 0.090 0.000 1.035 247 S CA 1.265 59.501 58.200 0.058 0.000 1.014 247 S CB -0.455 62.766 63.200 0.035 0.000 0.836 247 S HN 0.491 nan 8.310 nan 0.000 0.466 248 Q N 0.737 120.600 119.800 0.105 0.000 2.112 248 Q HA -0.170 4.069 4.340 -0.169 0.000 0.206 248 Q C 2.244 178.396 176.000 0.253 0.000 0.987 248 Q CA 2.072 57.972 55.803 0.161 0.000 0.858 248 Q CB -0.318 28.512 28.738 0.154 0.000 0.905 248 Q HN 0.634 nan 8.270 nan 0.000 0.420 249 V N -0.970 119.025 119.914 0.135 0.000 2.970 249 V HA -0.142 3.876 4.120 -0.169 0.000 0.260 249 V C 1.561 177.653 176.094 -0.003 0.000 1.100 249 V CA 1.971 64.258 62.300 -0.021 0.000 1.122 249 V CB -0.553 31.231 31.823 -0.064 0.000 0.721 249 V HN 0.431 nan 8.190 nan 0.000 0.483 250 K N -1.027 119.431 120.400 0.096 0.000 2.402 250 K HA 0.414 4.632 4.320 -0.169 0.000 0.204 250 K C 0.443 177.125 176.600 0.137 0.000 1.056 250 K CA -0.495 55.851 56.287 0.098 0.000 1.069 250 K CB 0.480 33.020 32.500 0.067 0.000 0.888 250 K HN 0.254 nan 8.250 nan 0.000 0.546 251 K N 1.354 121.862 120.400 0.180 0.000 2.350 251 K HA 0.462 4.680 4.320 -0.169 0.000 0.241 251 K C -2.909 173.801 176.600 0.183 0.000 0.994 251 K CA -2.601 53.778 56.287 0.154 0.000 0.839 251 K CB 1.287 33.848 32.500 0.101 0.000 1.244 251 K HN -0.233 nan 8.250 nan 0.000 0.443 252 P HA 0.022 nan 4.420 nan 0.000 0.265 252 P C -0.463 176.874 177.300 0.062 0.000 1.193 252 P CA -0.183 63.008 63.100 0.150 0.000 0.765 252 P CB 0.375 32.234 31.700 0.264 0.000 0.823 253 V N 5.493 125.375 119.914 -0.054 0.000 2.356 253 V HA 0.005 4.024 4.120 -0.169 0.000 0.258 253 V C 0.753 176.907 176.094 0.099 0.000 1.065 253 V CA 0.009 62.271 62.300 -0.063 0.000 0.935 253 V CB -0.052 31.627 31.823 -0.240 0.000 1.061 253 V HN 0.362 nan 8.190 nan 0.000 0.484 254 L N 5.736 127.017 121.223 0.097 0.000 2.672 254 L HA 0.195 4.434 4.340 -0.169 0.000 0.238 254 L C 1.096 178.018 176.870 0.087 0.000 1.392 254 L CA 0.342 55.236 54.840 0.090 0.000 1.238 254 L CB -1.471 40.585 42.059 -0.006 0.000 1.548 254 L HN 0.612 nan 8.230 nan 0.000 0.423 255 F N 0.636 120.574 119.950 -0.020 0.000 2.126 255 F HA -0.253 4.170 4.527 -0.174 0.000 0.299 255 F C 2.142 177.917 175.800 -0.041 0.000 1.096 255 F CA 1.613 59.590 58.000 -0.040 0.000 1.255 255 F CB 0.111 39.053 39.000 -0.097 0.000 0.997 255 F HN 0.351 nan 8.300 nan 0.000 0.479 256 I N 0.321 120.893 120.570 0.003 0.000 2.208 256 I HA -0.394 3.675 4.170 -0.169 0.000 0.245 256 I C 1.694 177.723 176.117 -0.146 0.000 1.097 256 I CA 2.128 63.375 61.300 -0.088 0.000 1.363 256 I CB -0.445 37.560 38.000 0.009 0.000 1.051 256 I HN 0.195 nan 8.210 nan 0.000 0.413 257 N N 1.183 119.822 118.700 -0.103 0.000 2.120 257 N HA -0.202 4.437 4.740 -0.169 0.000 0.188 257 N C 1.442 176.879 175.510 -0.121 0.000 1.024 257 N CA 1.584 54.575 53.050 -0.098 0.000 0.852 257 N CB -0.350 38.088 38.487 -0.082 0.000 1.003 257 N HN 0.367 nan 8.380 nan 0.000 0.424 258 D N 0.601 120.903 120.400 -0.164 0.000 2.092 258 D HA -0.114 4.424 4.640 -0.169 0.000 0.193 258 D C 1.901 178.082 176.300 -0.199 0.000 0.994 258 D CA 0.806 54.705 54.000 -0.169 0.000 0.828 258 D CB -0.218 40.465 40.800 -0.196 0.000 0.963 258 D HN 0.151 nan 8.370 nan 0.000 0.450 259 I N 1.001 121.344 120.570 -0.378 0.000 2.179 259 I HA -0.205 3.864 4.170 -0.169 0.000 0.242 259 I C 2.377 178.441 176.117 -0.088 0.000 1.088 259 I CA 1.049 62.168 61.300 -0.301 0.000 1.357 259 I CB -1.120 36.576 38.000 -0.508 0.000 1.051 259 I HN 0.055 nan 8.210 nan 0.000 0.409 260 E N 0.841 120.980 120.200 -0.101 0.000 2.070 260 E HA -0.227 4.021 4.350 -0.169 0.000 0.197 260 E C 2.205 178.800 176.600 -0.009 0.000 1.004 260 E CA 1.425 57.802 56.400 -0.039 0.000 0.805 260 E CB 0.118 29.788 29.700 -0.051 0.000 0.744 260 E HN 0.228 nan 8.360 nan 0.000 0.451 261 K N -0.199 120.188 120.400 -0.022 0.000 2.097 261 K HA -0.104 4.115 4.320 -0.169 0.000 0.205 261 K C 2.144 178.754 176.600 0.016 0.000 1.050 261 K CA 1.129 57.411 56.287 -0.007 0.000 0.938 261 K CB -0.240 32.250 32.500 -0.016 0.000 0.718 261 K HN 0.300 nan 8.250 nan 0.000 0.442 262 M N 0.281 119.907 119.600 0.043 0.000 2.080 262 M HA -0.161 4.218 4.480 -0.169 0.000 0.260 262 M C 2.256 178.589 176.300 0.056 0.000 1.068 262 M CA 1.569 56.910 55.300 0.069 0.000 1.109 262 M CB -0.385 32.332 32.600 0.196 0.000 1.342 262 M HN 0.043 nan 8.290 nan 0.000 0.405 263 I N -0.316 120.332 120.570 0.129 0.000 2.226 263 I HA -0.275 3.794 4.170 -0.169 0.000 0.245 263 I C 2.352 178.488 176.117 0.031 0.000 1.100 263 I CA 1.333 62.693 61.300 0.100 0.000 1.374 263 I CB -0.521 37.564 38.000 0.142 0.000 1.057 263 I HN 0.368 nan 8.210 nan 0.000 0.413 264 E N 0.695 120.908 120.200 0.023 0.000 2.097 264 E HA -0.226 4.022 4.350 -0.169 0.000 0.196 264 E C 2.037 178.635 176.600 -0.003 0.000 1.000 264 E CA 1.728 58.131 56.400 0.006 0.000 0.804 264 E CB 0.024 29.725 29.700 0.002 0.000 0.740 264 E HN 0.381 nan 8.360 nan 0.000 0.454 265 S N -1.260 114.436 115.700 -0.008 0.000 2.607 265 S HA 0.077 4.446 4.470 -0.169 0.000 0.224 265 S C 1.144 175.721 174.600 -0.039 0.000 0.969 265 S CA 0.599 58.788 58.200 -0.018 0.000 0.927 265 S CB 0.689 63.879 63.200 -0.018 0.000 0.772 265 S HN 0.541 nan 8.310 nan 0.000 0.533 266 G N 0.858 109.631 108.800 -0.045 0.000 2.159 266 G HA2 -0.231 3.627 3.960 -0.169 0.000 0.227 266 G HA3 -0.231 3.627 3.960 -0.169 0.000 0.227 266 G C 0.154 174.984 174.900 -0.118 0.000 0.986 266 G CA -0.008 45.055 45.100 -0.062 0.000 0.651 266 G HN 0.588 nan 8.290 nan 0.000 0.523 267 V N 1.612 121.419 119.914 -0.178 0.000 2.572 267 V HA 0.506 4.524 4.120 -0.169 0.000 0.291 267 V C 1.049 176.972 176.094 -0.285 0.000 1.039 267 V CA 1.060 63.158 62.300 -0.337 0.000 1.055 267 V CB 1.169 32.629 31.823 -0.606 0.000 0.969 267 V HN 0.465 nan 8.190 nan 0.000 0.482 268 D N 2.903 123.153 120.400 -0.250 0.000 2.500 268 D HA 0.146 4.684 4.640 -0.169 0.000 0.217 268 D C 0.155 176.388 176.300 -0.112 0.000 1.159 268 D CA 0.084 54.013 54.000 -0.118 0.000 0.828 268 D CB 0.397 41.162 40.800 -0.058 0.000 1.039 268 D HN 0.542 nan 8.370 nan 0.000 0.512 269 T N 0.550 114.947 114.554 -0.262 0.000 2.965 269 T HA 0.421 4.670 4.350 -0.169 0.000 0.306 269 T C -1.079 173.456 174.700 -0.274 0.000 0.991 269 T CA -0.495 61.517 62.100 -0.148 0.000 1.001 269 T CB 0.689 69.508 68.868 -0.082 0.000 0.984 269 T HN -0.113 nan 8.240 nan 0.000 0.446 270 F N 3.223 123.184 119.950 0.019 0.000 2.415 270 F HA 0.570 4.992 4.527 -0.175 0.000 0.348 270 F C 0.351 176.179 175.800 0.045 0.000 1.119 270 F CA -1.272 56.748 58.000 0.033 0.000 1.069 270 F CB 1.132 40.155 39.000 0.039 0.000 1.124 270 F HN 0.314 nan 8.300 nan 0.000 0.472 271 I N 2.838 123.543 120.570 0.225 0.000 2.382 271 I HA 0.192 4.261 4.170 -0.169 0.000 0.285 271 I C -0.141 175.994 176.117 0.030 0.000 1.007 271 I CA -0.528 60.846 61.300 0.124 0.000 1.142 271 I CB 1.308 39.382 38.000 0.123 0.000 1.289 271 I HN 0.652 nan 8.210 nan 0.000 0.453 272 E N 7.101 127.311 120.200 0.017 0.000 2.290 272 E HA 0.391 4.640 4.350 -0.169 0.000 0.277 272 E C -1.087 175.437 176.600 -0.127 0.000 1.035 272 E CA -0.246 56.129 56.400 -0.042 0.000 0.873 272 E CB 0.902 30.610 29.700 0.013 0.000 1.029 272 E HN 0.504 nan 8.360 nan 0.000 0.419 273 I N 5.002 125.436 120.570 -0.226 0.000 2.389 273 I HA 0.570 4.638 4.170 -0.169 0.000 0.288 273 I C 0.451 176.540 176.117 -0.047 0.000 0.999 273 I CA -0.180 60.985 61.300 -0.224 0.000 1.129 273 I CB 1.594 39.331 38.000 -0.439 0.000 1.288 273 I HN 0.855 nan 8.210 nan 0.000 0.444 274 G N 7.312 116.085 108.800 -0.045 0.000 2.331 274 G HA2 -0.037 3.821 3.960 -0.169 0.000 0.479 274 G HA3 -0.037 3.821 3.960 -0.169 0.000 0.479 274 G C -3.290 171.641 174.900 0.052 0.000 1.262 274 G CA -1.046 44.061 45.100 0.012 0.000 1.029 274 G HN 0.364 nan 8.290 nan 0.000 0.487 275 P HA 0.513 nan 4.420 nan 0.000 0.275 275 P C 0.769 178.183 177.300 0.190 0.000 1.227 275 P CA 1.656 64.870 63.100 0.191 0.000 0.781 275 P CB 1.041 32.813 31.700 0.119 0.000 0.906 276 G N 2.780 111.710 108.800 0.216 0.000 2.757 276 G HA2 -0.193 3.665 3.960 -0.169 0.000 0.638 276 G HA3 -0.193 3.665 3.960 -0.169 0.000 0.638 276 G C -0.288 174.632 174.900 0.035 0.000 1.344 276 G CA -0.365 44.797 45.100 0.104 0.000 0.855 276 G HN 0.525 nan 8.290 nan 0.000 0.537 277 K N 0.026 120.414 120.400 -0.020 0.000 2.564 277 K HA 0.530 4.749 4.320 -0.169 0.000 0.201 277 K C 2.055 178.576 176.600 -0.131 0.000 1.086 277 K CA 0.544 56.799 56.287 -0.053 0.000 1.062 277 K CB 0.818 33.288 32.500 -0.049 0.000 0.849 277 K HN 0.787 nan 8.250 nan 0.000 0.529 278 A N 1.317 124.039 122.820 -0.162 0.000 1.883 278 A HA -0.158 4.061 4.320 -0.169 0.000 0.217 278 A C 1.926 179.229 177.584 -0.467 0.000 1.186 278 A CA 1.413 53.236 52.037 -0.356 0.000 0.624 278 A CB -0.467 18.380 19.000 -0.254 0.000 0.822 278 A HN 0.228 nan 8.150 nan 0.000 0.444 279 L N -0.955 120.161 121.223 -0.178 0.000 2.109 279 L HA -0.095 4.144 4.340 -0.169 0.000 0.207 279 L C 2.793 179.691 176.870 0.046 0.000 1.086 279 L CA 1.158 55.993 54.840 -0.009 0.000 0.760 279 L CB -0.654 41.456 42.059 0.086 0.000 0.910 279 L HN 0.305 nan 8.230 nan 0.000 0.437 280 S N 0.627 116.317 115.700 -0.016 0.000 2.365 280 S HA -0.179 4.189 4.470 -0.169 0.000 0.225 280 S C 2.079 176.652 174.600 -0.045 0.000 1.039 280 S CA 1.530 59.723 58.200 -0.011 0.000 1.033 280 S CB -0.674 62.519 63.200 -0.012 0.000 0.887 280 S HN 0.619 nan 8.310 nan 0.000 0.447 281 G N 0.649 109.360 108.800 -0.148 0.000 2.440 281 G HA2 -0.185 3.674 3.960 -0.169 0.000 0.218 281 G HA3 -0.185 3.674 3.960 -0.169 0.000 0.218 281 G C 1.088 175.934 174.900 -0.089 0.000 1.154 281 G CA 0.822 45.810 45.100 -0.187 0.000 0.767 281 G HN 0.457 nan 8.290 nan 0.000 0.552 282 F N 0.658 120.622 119.950 0.022 0.000 2.146 282 F HA -0.001 4.423 4.527 -0.172 0.000 0.298 282 F C 2.885 178.722 175.800 0.062 0.000 1.096 282 F CA 0.259 58.302 58.000 0.071 0.000 1.275 282 F CB -1.005 38.079 39.000 0.140 0.000 1.008 282 F HN -0.027 nan 8.300 nan 0.000 0.480 283 V N 0.300 120.332 119.914 0.197 0.000 2.287 283 V HA -0.320 3.698 4.120 -0.169 0.000 0.248 283 V C 2.286 178.364 176.094 -0.026 0.000 1.053 283 V CA 1.954 64.226 62.300 -0.045 0.000 1.027 283 V CB -0.750 30.896 31.823 -0.295 0.000 0.646 283 V HN 0.276 nan 8.190 nan 0.000 0.447 284 K N -0.120 120.285 120.400 0.009 0.000 2.152 284 K HA -0.198 4.021 4.320 -0.169 0.000 0.206 284 K C 2.162 178.783 176.600 0.034 0.000 1.048 284 K CA 1.404 57.703 56.287 0.019 0.000 0.933 284 K CB -0.184 32.326 32.500 0.017 0.000 0.721 284 K HN 0.435 nan 8.250 nan 0.000 0.447 285 K N 0.277 120.713 120.400 0.061 0.000 2.243 285 K HA 0.036 4.255 4.320 -0.169 0.000 0.201 285 K C 1.890 178.527 176.600 0.061 0.000 1.051 285 K CA 0.607 56.937 56.287 0.072 0.000 0.970 285 K CB 0.140 32.709 32.500 0.115 0.000 0.755 285 K HN 0.055 nan 8.250 nan 0.000 0.465 286 I N 0.684 121.286 120.570 0.052 0.000 2.233 286 I HA -0.166 3.903 4.170 -0.169 0.000 0.243 286 I C 0.802 176.926 176.117 0.011 0.000 1.093 286 I CA 0.698 62.011 61.300 0.021 0.000 1.380 286 I CB 0.164 38.154 38.000 -0.017 0.000 1.067 286 I HN 0.121 nan 8.210 nan 0.000 0.413 287 N N 0.248 118.952 118.700 0.007 0.000 2.519 287 N HA 0.113 4.751 4.740 -0.169 0.000 0.291 287 N C -0.160 175.369 175.510 0.032 0.000 1.107 287 N CA -0.233 52.831 53.050 0.023 0.000 0.904 287 N CB 1.733 40.241 38.487 0.035 0.000 1.500 287 N HN -0.051 nan 8.380 nan 0.000 0.510 288 K N 2.307 122.727 120.400 0.034 0.000 2.459 288 K HA 0.165 4.384 4.320 -0.169 0.000 0.193 288 K C 0.617 177.242 176.600 0.041 0.000 1.030 288 K CA 0.647 56.955 56.287 0.034 0.000 1.026 288 K CB 0.332 32.849 32.500 0.029 0.000 0.809 288 K HN 0.523 nan 8.250 nan 0.000 0.504 289 N N -0.262 118.467 118.700 0.048 0.000 2.432 289 N HA -0.030 4.608 4.740 -0.169 0.000 0.174 289 N C 0.106 175.656 175.510 0.066 0.000 1.037 289 N CA 0.092 53.172 53.050 0.049 0.000 0.892 289 N CB 0.450 38.963 38.487 0.042 0.000 1.049 289 N HN -0.053 nan 8.380 nan 0.000 0.442 290 V N 0.471 120.444 119.914 0.098 0.000 2.999 290 V HA 0.154 4.173 4.120 -0.169 0.000 0.307 290 V C 0.345 176.520 176.094 0.136 0.000 1.084 290 V CA -0.451 61.934 62.300 0.141 0.000 1.155 290 V CB 0.724 32.715 31.823 0.279 0.000 0.975 290 V HN 0.009 nan 8.190 nan 0.000 0.490 291 T N 3.916 118.544 114.554 0.123 0.000 2.851 291 T HA 0.509 4.757 4.350 -0.169 0.000 0.298 291 T C -0.161 174.641 174.700 0.170 0.000 0.977 291 T CA -0.166 61.999 62.100 0.108 0.000 1.126 291 T CB 1.029 69.936 68.868 0.065 0.000 0.916 291 T HN 0.727 nan 8.240 nan 0.000 0.529 292 V N 5.296 125.293 119.914 0.137 0.000 2.531 292 V HA 0.572 4.591 4.120 -0.169 0.000 0.301 292 V C -0.321 175.835 176.094 0.103 0.000 1.034 292 V CA -0.695 61.697 62.300 0.153 0.000 0.865 292 V CB 1.369 33.256 31.823 0.106 0.000 0.995 292 V HN 0.715 nan 8.190 nan 0.000 0.424 293 L N 4.692 125.980 121.223 0.108 0.000 2.303 293 L HA 0.765 5.003 4.340 -0.169 0.000 0.256 293 L C -0.679 176.227 176.870 0.061 0.000 1.034 293 L CA -0.729 54.155 54.840 0.073 0.000 0.832 293 L CB 2.623 44.723 42.059 0.067 0.000 1.403 293 L HN 0.783 nan 8.230 nan 0.000 0.419 294 N N -0.420 118.305 118.700 0.042 0.000 2.331 294 N HA 0.563 5.202 4.740 -0.169 0.000 0.280 294 N C -1.932 173.595 175.510 0.029 0.000 1.155 294 N CA -0.483 52.582 53.050 0.024 0.000 0.822 294 N CB 2.646 41.148 38.487 0.025 0.000 1.619 294 N HN 0.284 nan 8.380 nan 0.000 0.476 295 V N 0.969 120.885 119.914 0.004 0.000 2.482 295 V HA 0.375 4.393 4.120 -0.169 0.000 0.295 295 V C 0.558 176.664 176.094 0.020 0.000 1.026 295 V CA -0.517 61.808 62.300 0.041 0.000 0.856 295 V CB 1.140 32.976 31.823 0.022 0.000 1.001 295 V HN 0.988 nan 8.190 nan 0.000 0.424 296 E N 2.008 122.280 120.200 0.120 0.000 2.603 296 E HA 0.238 4.486 4.350 -0.169 0.000 0.218 296 E C -0.292 176.490 176.600 0.303 0.000 0.878 296 E CA -0.069 56.418 56.400 0.145 0.000 1.348 296 E CB 1.017 30.831 29.700 0.189 0.000 1.318 296 E HN 0.734 nan 8.360 nan 0.000 0.673 297 D N -0.649 119.989 120.400 0.396 0.000 2.838 297 D HA 0.129 4.668 4.640 -0.169 0.000 0.334 297 D C 0.535 177.028 176.300 0.321 0.000 1.315 297 D CA -0.792 53.456 54.000 0.413 0.000 0.917 297 D CB 0.291 41.239 40.800 0.246 0.000 1.435 297 D HN -0.096 nan 8.370 nan 0.000 0.517 298 L N 0.101 121.406 121.223 0.137 0.000 2.017 298 L HA 0.019 4.257 4.340 -0.169 0.000 0.208 298 L C 2.323 179.233 176.870 0.067 0.000 1.073 298 L CA 1.848 56.713 54.840 0.042 0.000 0.745 298 L CB -1.075 40.968 42.059 -0.026 0.000 0.894 298 L HN 0.643 nan 8.230 nan 0.000 0.432 299 K N -0.609 119.831 120.400 0.067 0.000 2.026 299 K HA -0.173 4.045 4.320 -0.169 0.000 0.208 299 K C 2.241 178.882 176.600 0.069 0.000 1.048 299 K CA 1.733 58.052 56.287 0.054 0.000 0.929 299 K CB -0.009 32.515 32.500 0.040 0.000 0.713 299 K HN 0.466 nan 8.250 nan 0.000 0.439 300 S N 1.034 116.791 115.700 0.095 0.000 2.383 300 S HA -0.159 4.210 4.470 -0.169 0.000 0.227 300 S C 2.007 176.672 174.600 0.108 0.000 1.026 300 S CA 0.955 59.211 58.200 0.094 0.000 0.981 300 S CB -0.499 62.761 63.200 0.101 0.000 0.818 300 S HN 0.342 nan 8.310 nan 0.000 0.472 301 L N 2.120 123.436 121.223 0.155 0.000 2.012 301 L HA -0.087 4.151 4.340 -0.169 0.000 0.210 301 L C 2.472 179.398 176.870 0.093 0.000 1.073 301 L CA 2.049 56.983 54.840 0.158 0.000 0.748 301 L CB -0.784 41.393 42.059 0.196 0.000 0.891 301 L HN 0.154 nan 8.230 nan 0.000 0.431 302 E N -0.025 120.220 120.200 0.075 0.000 2.072 302 E HA -0.260 3.989 4.350 -0.169 0.000 0.191 302 E C 2.163 178.790 176.600 0.045 0.000 0.985 302 E CA 1.319 57.751 56.400 0.052 0.000 0.801 302 E CB -0.271 29.453 29.700 0.039 0.000 0.750 302 E HN 0.594 nan 8.360 nan 0.000 0.452 303 K N 0.637 121.065 120.400 0.047 0.000 2.032 303 K HA -0.133 4.085 4.320 -0.169 0.000 0.209 303 K C 2.156 178.782 176.600 0.043 0.000 1.048 303 K CA 1.915 58.226 56.287 0.040 0.000 0.927 303 K CB -0.106 32.418 32.500 0.040 0.000 0.712 303 K HN -0.033 nan 8.250 nan 0.000 0.441 304 T N 1.751 116.335 114.554 0.051 0.000 2.674 304 T HA -0.104 4.145 4.350 -0.169 0.000 0.265 304 T C 1.778 176.505 174.700 0.046 0.000 1.039 304 T CA 1.540 63.670 62.100 0.050 0.000 1.150 304 T CB -0.186 68.715 68.868 0.054 0.000 0.864 304 T HN 0.162 nan 8.240 nan 0.000 0.427 305 L N 0.725 121.977 121.223 0.047 0.000 2.079 305 L HA -0.120 4.118 4.340 -0.169 0.000 0.210 305 L C 2.882 179.772 176.870 0.035 0.000 1.081 305 L CA 1.000 55.865 54.840 0.041 0.000 0.752 305 L CB -0.657 41.427 42.059 0.041 0.000 0.896 305 L HN 0.271 nan 8.230 nan 0.000 0.433 306 S N -0.073 115.647 115.700 0.033 0.000 2.356 306 S HA -0.228 4.141 4.470 -0.169 0.000 0.223 306 S C 2.027 176.643 174.600 0.026 0.000 1.032 306 S CA 1.724 59.940 58.200 0.028 0.000 1.005 306 S CB -0.036 63.179 63.200 0.026 0.000 0.867 306 S HN 0.222 nan 8.310 nan 0.000 0.449 307 K N 1.374 121.792 120.400 0.029 0.000 2.057 307 K HA 0.081 4.300 4.320 -0.169 0.000 0.207 307 K C 1.925 178.541 176.600 0.026 0.000 1.049 307 K CA 1.419 57.723 56.287 0.028 0.000 0.931 307 K CB -0.726 31.793 32.500 0.032 0.000 0.714 307 K HN 0.417 nan 8.250 nan 0.000 0.440 308 L N 0.135 121.375 121.223 0.030 0.000 2.131 308 L HA -0.120 4.118 4.340 -0.169 0.000 0.210 308 L C 2.475 179.359 176.870 0.022 0.000 1.092 308 L CA 1.278 56.134 54.840 0.027 0.000 0.759 308 L CB -0.310 41.770 42.059 0.035 0.000 0.903 308 L HN 0.168 nan 8.230 nan 0.000 0.435 309 R N -0.183 120.331 120.500 0.023 0.000 2.148 309 R HA -0.114 4.124 4.340 -0.169 0.000 0.223 309 R C 2.081 178.390 176.300 0.016 0.000 1.088 309 R CA 0.819 56.931 56.100 0.019 0.000 0.985 309 R CB -0.113 30.199 30.300 0.020 0.000 0.880 309 R HN 0.467 nan 8.270 nan 0.000 0.451 310 E N 0.735 120.944 120.200 0.016 0.000 2.023 310 E HA -0.207 4.041 4.350 -0.169 0.000 0.196 310 E C 2.020 178.627 176.600 0.011 0.000 1.003 310 E CA 1.658 58.066 56.400 0.014 0.000 0.809 310 E CB -0.078 29.631 29.700 0.015 0.000 0.755 310 E HN 0.282 nan 8.360 nan 0.000 0.449 311 M N 0.619 120.226 119.600 0.011 0.000 2.213 311 M HA -0.180 4.198 4.480 -0.169 0.000 0.263 311 M C 2.319 178.623 176.300 0.006 0.000 1.062 311 M CA 1.593 56.897 55.300 0.008 0.000 1.105 311 M CB -0.487 32.117 32.600 0.006 0.000 1.385 311 M HN 0.143 nan 8.290 nan 0.000 0.417 312 E N 0.188 120.393 120.200 0.009 0.000 2.158 312 E HA -0.074 4.174 4.350 -0.169 0.000 0.191 312 E C 1.847 178.452 176.600 0.008 0.000 0.982 312 E CA 0.890 57.296 56.400 0.008 0.000 0.823 312 E CB -0.333 29.374 29.700 0.012 0.000 0.766 312 E HN 0.240 nan 8.360 nan 0.000 0.468 313 V N 0.861 120.780 119.914 0.009 0.000 2.358 313 V HA -0.192 3.826 4.120 -0.169 0.000 0.246 313 V C 2.177 178.275 176.094 0.007 0.000 1.047 313 V CA 1.188 63.493 62.300 0.008 0.000 1.035 313 V CB -0.275 31.554 31.823 0.009 0.000 0.658 313 V HN 0.269 nan 8.190 nan 0.000 0.452 314 L N 0.266 121.493 121.223 0.006 0.000 2.191 314 L HA -0.107 4.132 4.340 -0.169 0.000 0.212 314 L C 2.519 179.392 176.870 0.004 0.000 1.103 314 L CA 2.106 56.949 54.840 0.005 0.000 0.769 314 L CB -1.269 40.793 42.059 0.005 0.000 0.908 314 L HN 0.314 nan 8.230 nan 0.000 0.438 315 A N -1.075 121.747 122.820 0.003 0.000 1.898 315 A HA -0.102 4.117 4.320 -0.169 0.000 0.216 315 A C 1.131 178.716 177.584 0.003 0.000 1.181 315 A CA 0.706 52.744 52.037 0.002 0.000 0.620 315 A CB -0.414 18.588 19.000 0.002 0.000 0.819 315 A HN 0.364 nan 8.150 nan 0.000 0.442 316 E N 1.779 121.981 120.200 0.004 0.000 1.800 316 E HA 0.100 4.348 4.350 -0.169 0.000 0.262 316 E C -0.453 176.149 176.600 0.004 0.000 1.219 316 E CA 0.175 56.578 56.400 0.004 0.000 1.051 316 E CB -0.750 28.953 29.700 0.005 0.000 1.074 316 E HN 0.603 nan 8.360 nan 0.000 0.433 317 N N 0.000 118.702 118.700 0.003 0.000 1.763 317 N HA 0.000 4.639 4.740 -0.169 0.000 0.220 317 N CA 0.000 53.052 53.050 0.003 0.000 0.885 317 N CB 0.000 38.489 38.487 0.003 0.000 1.341 317 N HN 0.000 nan 8.380 nan 0.000 0.667