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 2c37_1_U DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.811 118.509 115.700 -0.004 0.000 2.456 2 S HA 0.964 5.434 4.470 0.000 0.000 0.316 2 S C -1.008 173.589 174.600 -0.005 0.000 1.089 2 S CA -0.059 58.138 58.200 -0.004 0.000 1.101 2 S CB 0.745 63.942 63.200 -0.005 0.000 0.995 2 S HN 0.817 nan 8.310 nan 0.000 0.468 3 S N 3.085 118.782 115.700 -0.005 0.000 2.568 3 S HA 0.556 5.026 4.470 0.000 0.000 0.293 3 S C -0.478 174.117 174.600 -0.007 0.000 1.089 3 S CA -0.939 57.257 58.200 -0.006 0.000 0.945 3 S CB 1.038 64.235 63.200 -0.006 0.000 1.077 3 S HN 0.643 nan 8.310 nan 0.000 0.485 4 T N 4.158 118.707 114.554 -0.008 0.000 2.831 4 T HA 0.195 4.545 4.350 0.000 0.000 0.291 4 T C -2.192 172.501 174.700 -0.012 0.000 0.981 4 T CA -0.369 61.725 62.100 -0.009 0.000 1.174 4 T CB -0.732 68.131 68.868 -0.008 0.000 0.929 4 T HN 0.508 nan 8.240 nan 0.000 0.532 5 P HA 0.098 nan 4.420 nan 0.000 0.262 5 P C 0.699 177.987 177.300 -0.020 0.000 1.199 5 P CA -0.159 62.930 63.100 -0.020 0.000 0.763 5 P CB 0.730 32.414 31.700 -0.026 0.000 0.790 6 S N 2.473 118.162 115.700 -0.019 0.000 2.496 6 S HA -0.126 4.344 4.470 0.000 0.000 0.224 6 S C 1.304 175.891 174.600 -0.021 0.000 0.996 6 S CA 0.559 58.749 58.200 -0.017 0.000 0.927 6 S CB -0.802 62.390 63.200 -0.014 0.000 0.774 6 S HN 0.499 nan 8.310 nan 0.000 0.524 7 N N 1.865 120.549 118.700 -0.026 0.000 2.300 7 N HA -0.079 4.661 4.740 0.000 0.000 0.179 7 N C 0.352 175.839 175.510 -0.038 0.000 1.016 7 N CA 0.357 53.387 53.050 -0.032 0.000 0.876 7 N CB -0.938 37.526 38.487 -0.038 0.000 0.979 7 N HN 0.505 nan 8.380 nan 0.000 0.432 8 Q N 0.731 120.507 119.800 -0.041 0.000 2.352 8 Q HA -0.023 4.317 4.340 0.000 0.000 0.326 8 Q C -0.509 175.467 176.000 -0.039 0.000 1.135 8 Q CA 0.344 56.119 55.803 -0.047 0.000 1.000 8 Q CB -0.158 28.556 28.738 -0.040 0.000 1.237 8 Q HN 0.223 nan 8.270 nan 0.000 0.409 9 N N 0.336 119.011 118.700 -0.043 0.000 2.452 9 N HA 0.255 4.995 4.740 0.000 0.000 0.266 9 N C -0.569 174.927 175.510 -0.024 0.000 1.175 9 N CA 0.411 53.442 53.050 -0.032 0.000 0.945 9 N CB 0.489 38.956 38.487 -0.033 0.000 1.063 9 N HN 0.696 nan 8.380 nan 0.000 0.472 10 I N 3.010 123.569 120.570 -0.019 0.000 2.304 10 I HA 0.376 4.546 4.170 0.000 0.000 0.291 10 I C 0.270 176.378 176.117 -0.015 0.000 1.018 10 I CA -0.706 60.585 61.300 -0.015 0.000 1.260 10 I CB 0.377 38.369 38.000 -0.013 0.000 1.390 10 I HN 0.612 nan 8.210 nan 0.000 0.475 11 I N 8.067 128.629 120.570 -0.014 0.000 2.312 11 I HA 0.621 4.791 4.170 0.000 0.000 0.290 11 I C -2.013 174.094 176.117 -0.017 0.000 1.008 11 I CA -1.990 59.300 61.300 -0.016 0.000 1.226 11 I CB 1.546 39.536 38.000 -0.016 0.000 1.371 11 I HN 0.592 nan 8.210 nan 0.000 0.468 12 P HA 0.075 nan 4.420 nan 0.000 0.266 12 P C 0.842 178.130 177.300 -0.020 0.000 1.193 12 P CA 0.021 63.111 63.100 -0.017 0.000 0.770 12 P CB 0.573 32.263 31.700 -0.016 0.000 0.836 13 I N 1.153 121.712 120.570 -0.018 0.000 2.264 13 I HA -0.283 3.887 4.170 0.000 0.000 0.248 13 I C 1.761 177.862 176.117 -0.025 0.000 1.111 13 I CA 1.423 62.711 61.300 -0.019 0.000 1.382 13 I CB -0.717 37.275 38.000 -0.014 0.000 1.060 13 I HN 0.296 nan 8.210 nan 0.000 0.418 14 I N 0.977 121.533 120.570 -0.023 0.000 2.163 14 I HA -0.290 3.880 4.170 0.000 0.000 0.243 14 I C 2.556 178.651 176.117 -0.036 0.000 1.085 14 I CA 1.723 63.007 61.300 -0.026 0.000 1.347 14 I CB -0.691 37.297 38.000 -0.021 0.000 1.044 14 I HN 0.142 nan 8.210 nan 0.000 0.408 15 K N 1.059 121.437 120.400 -0.037 0.000 2.097 15 K HA -0.188 4.132 4.320 0.000 0.000 0.205 15 K C 2.265 178.823 176.600 -0.069 0.000 1.050 15 K CA 1.170 57.428 56.287 -0.047 0.000 0.938 15 K CB -0.025 32.453 32.500 -0.038 0.000 0.718 15 K HN 0.178 nan 8.250 nan 0.000 0.442 16 K N 0.976 121.338 120.400 -0.064 0.000 2.026 16 K HA -0.190 4.130 4.320 0.000 0.000 0.208 16 K C 1.649 178.183 176.600 -0.110 0.000 1.048 16 K CA 1.833 58.069 56.287 -0.084 0.000 0.929 16 K CB 0.025 32.493 32.500 -0.053 0.000 0.713 16 K HN 0.223 nan 8.250 nan 0.000 0.439 17 E N 0.082 120.237 120.200 -0.075 0.000 2.118 17 E HA -0.156 4.194 4.350 0.000 0.000 0.195 17 E C 2.114 178.656 176.600 -0.098 0.000 0.992 17 E CA 1.139 57.497 56.400 -0.070 0.000 0.804 17 E CB -0.020 29.657 29.700 -0.039 0.000 0.741 17 E HN 0.197 nan 8.360 nan 0.000 0.458 18 S N 0.584 116.227 115.700 -0.095 0.000 2.359 18 S HA -0.187 4.283 4.470 0.000 0.000 0.223 18 S C 1.968 176.469 174.600 -0.165 0.000 1.039 18 S CA 1.132 59.271 58.200 -0.101 0.000 1.042 18 S CB -0.178 62.974 63.200 -0.080 0.000 0.915 18 S HN 0.197 nan 8.310 nan 0.000 0.439 19 I N 0.617 121.044 120.570 -0.238 0.000 2.252 19 I HA -0.110 4.060 4.170 0.000 0.000 0.245 19 I C 2.124 177.809 176.117 -0.721 0.000 1.102 19 I CA 0.662 61.705 61.300 -0.428 0.000 1.385 19 I CB -0.371 37.368 38.000 -0.435 0.000 1.064 19 I HN 0.140 nan 8.210 nan 0.000 0.414 20 V N 0.173 119.774 119.914 -0.521 0.000 2.295 20 V HA -0.280 3.840 4.120 0.000 0.000 0.246 20 V C 2.540 178.486 176.094 -0.246 0.000 1.049 20 V CA 2.165 64.219 62.300 -0.411 0.000 1.024 20 V CB -0.667 31.093 31.823 -0.106 0.000 0.648 20 V HN 0.379 nan 8.190 nan 0.000 0.447 21 S N 0.032 115.640 115.700 -0.153 0.000 2.402 21 S HA -0.177 4.293 4.470 0.000 0.000 0.233 21 S C 1.852 176.406 174.600 -0.075 0.000 1.030 21 S CA 1.607 59.761 58.200 -0.076 0.000 1.003 21 S CB -0.381 62.785 63.200 -0.056 0.000 0.813 21 S HN 0.480 nan 8.310 nan 0.000 0.477 22 L N -0.280 120.877 121.223 -0.109 0.000 2.072 22 L HA -0.016 4.324 4.340 0.000 0.000 0.205 22 L C 2.106 179.014 176.870 0.063 0.000 1.079 22 L CA 0.856 55.683 54.840 -0.022 0.000 0.752 22 L CB -0.498 41.558 42.059 -0.004 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.436 23 F N 0.584 120.348 119.950 -0.310 0.000 2.202 23 F HA -0.218 4.309 4.527 0.000 0.000 0.301 23 F C 2.613 178.005 175.800 -0.679 0.000 1.082 23 F CA 1.137 58.794 58.000 -0.572 0.000 1.313 23 F CB -0.803 37.647 39.000 -0.917 0.000 1.024 23 F HN 0.242 nan 8.300 nan 0.000 0.495 24 E N 0.316 120.348 120.200 -0.280 0.000 2.204 24 E HA -0.172 4.178 4.350 0.000 0.000 0.194 24 E C 1.455 178.059 176.600 0.007 0.000 0.989 24 E CA 0.817 57.187 56.400 -0.050 0.000 0.824 24 E CB 0.147 29.894 29.700 0.077 0.000 0.756 24 E HN 0.187 nan 8.360 nan 0.000 0.477 25 K N -0.681 119.709 120.400 -0.017 0.000 2.374 25 K HA 0.101 4.421 4.320 0.000 0.000 0.196 25 K C 0.785 177.379 176.600 -0.010 0.000 1.023 25 K CA 0.683 56.970 56.287 0.001 0.000 1.103 25 K CB 0.916 33.418 32.500 0.004 0.000 0.848 25 K HN 0.217 nan 8.250 nan 0.000 0.528 26 G N 2.332 111.107 108.800 -0.041 0.000 2.256 26 G HA2 -0.260 3.700 3.960 0.000 0.000 0.272 26 G HA3 -0.260 3.700 3.960 0.000 0.000 0.272 26 G C -0.169 174.699 174.900 -0.055 0.000 1.076 26 G CA 0.386 45.448 45.100 -0.064 0.000 0.882 26 G HN 0.387 nan 8.290 nan 0.000 0.497 27 I N -1.536 119.022 120.570 -0.020 0.000 3.004 27 I HA 0.732 4.902 4.170 0.000 0.000 0.305 27 I C -0.175 176.001 176.117 0.099 0.000 1.312 27 I CA -1.508 59.797 61.300 0.008 0.000 0.992 27 I CB 1.391 39.398 38.000 0.012 0.000 1.282 27 I HN 0.196 nan 8.210 nan 0.000 0.449 28 R N 3.558 124.110 120.500 0.086 0.000 2.943 28 R HA 0.451 4.791 4.340 0.000 0.000 0.246 28 R C 0.271 176.627 176.300 0.093 0.000 1.201 28 R CA -0.761 55.444 56.100 0.175 0.000 1.056 28 R CB 0.823 31.212 30.300 0.148 0.000 1.243 28 R HN 0.591 nan 8.270 nan 0.000 0.498 29 Q N 0.958 120.809 119.800 0.085 0.000 2.077 29 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 29 Q C 1.123 177.141 176.000 0.031 0.000 0.989 29 Q CA 2.244 58.070 55.803 0.038 0.000 0.853 29 Q CB -0.148 28.606 28.738 0.026 0.000 0.907 29 Q HN 0.625 nan 8.270 nan 0.000 0.418 30 D N -1.458 118.963 120.400 0.035 0.000 2.363 30 D HA 0.004 4.644 4.640 0.000 0.000 0.220 30 D C 1.097 177.410 176.300 0.020 0.000 0.994 30 D CA 0.972 54.987 54.000 0.025 0.000 0.890 30 D CB -0.017 40.798 40.800 0.025 0.000 0.906 30 D HN 0.382 nan 8.370 nan 0.000 0.530 31 G N 0.658 109.471 108.800 0.022 0.000 2.176 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 31 G C 0.325 175.229 174.900 0.007 0.000 0.986 31 G CA 0.037 45.146 45.100 0.015 0.000 0.643 31 G HN 0.723 nan 8.290 nan 0.000 0.522 32 R N 0.241 120.744 120.500 0.004 0.000 2.546 32 R HA 0.738 5.078 4.340 0.000 0.000 0.266 32 R C 0.202 176.483 176.300 -0.033 0.000 1.086 32 R CA -0.623 55.471 56.100 -0.010 0.000 1.160 32 R CB 1.045 31.339 30.300 -0.010 0.000 1.138 32 R HN 0.161 nan 8.270 nan 0.000 0.567 33 K N 0.427 120.801 120.400 -0.044 0.000 2.102 33 K HA 0.154 4.474 4.320 0.000 0.000 0.244 33 K C 1.307 177.834 176.600 -0.121 0.000 1.021 33 K CA -0.512 55.733 56.287 -0.070 0.000 0.913 33 K CB 0.664 33.134 32.500 -0.049 0.000 1.062 33 K HN 0.477 nan 8.250 nan 0.000 0.485 34 L N 0.752 121.875 121.223 -0.166 0.000 2.265 34 L HA -0.161 4.179 4.340 0.000 0.000 0.215 34 L C 1.964 178.736 176.870 -0.164 0.000 1.117 34 L CA 1.457 56.153 54.840 -0.240 0.000 0.782 34 L CB -0.769 41.137 42.059 -0.255 0.000 0.914 34 L HN 0.828 nan 8.230 nan 0.000 0.441 35 T N -5.878 108.613 114.554 -0.104 0.000 3.054 35 T HA 0.131 4.481 4.350 0.000 0.000 0.255 35 T C 0.440 175.113 174.700 -0.046 0.000 1.035 35 T CA -0.541 61.517 62.100 -0.070 0.000 0.941 35 T CB -0.005 68.839 68.868 -0.040 0.000 1.026 35 T HN -0.036 nan 8.240 nan 0.000 0.533 36 D N 1.240 121.606 120.400 -0.056 0.000 2.304 36 D HA 0.328 4.968 4.640 0.000 0.000 0.247 36 D C -0.624 175.653 176.300 -0.038 0.000 1.089 36 D CA -0.297 53.699 54.000 -0.008 0.000 0.910 36 D CB 0.678 41.474 40.800 -0.006 0.000 1.199 36 D HN 0.261 nan 8.370 nan 0.000 0.426 37 Y N 0.720 121.016 120.300 -0.008 0.000 2.316 37 Y HA 0.214 4.764 4.550 0.000 0.000 0.324 37 Y C 1.472 177.372 175.900 0.000 0.000 1.267 37 Y CA -0.209 57.891 58.100 -0.001 0.000 1.311 37 Y CB 0.888 39.350 38.460 0.003 0.000 1.267 37 Y HN 0.077 nan 8.280 nan 0.000 0.516 38 R N 1.997 122.606 120.500 0.182 0.000 2.726 38 R HA 0.210 4.550 4.340 0.000 0.000 0.272 38 R C -2.406 173.973 176.300 0.131 0.000 1.097 38 R CA -1.559 54.612 56.100 0.117 0.000 1.198 38 R CB -0.252 30.096 30.300 0.081 0.000 1.114 38 R HN 0.380 nan 8.270 nan 0.000 0.550 39 P HA -0.023 nan 4.420 nan 0.000 0.268 39 P C -1.211 176.120 177.300 0.052 0.000 1.204 39 P CA 0.016 63.154 63.100 0.063 0.000 0.768 39 P CB 0.462 32.189 31.700 0.045 0.000 0.842 40 L N 3.029 124.280 121.223 0.046 0.000 2.325 40 L HA 0.514 4.854 4.340 0.000 0.000 0.281 40 L C -0.525 176.329 176.870 -0.027 0.000 1.004 40 L CA 0.078 54.913 54.840 -0.009 0.000 0.823 40 L CB 1.476 43.510 42.059 -0.042 0.000 1.236 40 L HN 0.157 nan 8.230 nan 0.000 0.415 41 S N 5.804 121.446 115.700 -0.098 0.000 2.454 41 S HA 0.739 5.209 4.470 0.000 0.000 0.306 41 S C -0.578 173.856 174.600 -0.277 0.000 1.100 41 S CA -0.416 57.719 58.200 -0.108 0.000 1.087 41 S CB 0.979 64.154 63.200 -0.042 0.000 1.019 41 S HN 0.518 nan 8.310 nan 0.000 0.480 42 I N 2.550 122.893 120.570 -0.379 0.000 2.499 42 I HA 0.330 4.500 4.170 0.000 0.000 0.288 42 I C -0.569 175.525 176.117 -0.038 0.000 1.048 42 I CA -0.463 60.676 61.300 -0.269 0.000 1.062 42 I CB 2.327 40.075 38.000 -0.421 0.000 1.238 42 I HN 0.410 nan 8.210 nan 0.000 0.426 43 T N 6.919 121.458 114.554 -0.024 0.000 2.809 43 T HA 0.531 4.881 4.350 0.000 0.000 0.296 43 T C -0.047 174.699 174.700 0.077 0.000 1.015 43 T CA -0.447 61.681 62.100 0.048 0.000 0.954 43 T CB 0.798 69.702 68.868 0.060 0.000 0.950 43 T HN 0.261 nan 8.240 nan 0.000 0.450 44 L N 2.415 123.690 121.223 0.086 0.000 2.399 44 L HA 0.359 4.699 4.340 0.000 0.000 0.266 44 L C 0.953 177.885 176.870 0.103 0.000 1.114 44 L CA -0.379 54.513 54.840 0.086 0.000 0.804 44 L CB 0.280 42.382 42.059 0.070 0.000 1.146 44 L HN 0.710 nan 8.230 nan 0.000 0.451 45 D N -0.146 120.310 120.400 0.094 0.000 2.772 45 D HA -0.305 4.335 4.640 0.000 0.000 0.233 45 D C 0.601 176.952 176.300 0.086 0.000 1.143 45 D CA 0.767 54.811 54.000 0.074 0.000 0.700 45 D CB -0.782 40.044 40.800 0.045 0.000 1.076 45 D HN 0.569 nan 8.370 nan 0.000 0.430 46 Y N 0.149 120.455 120.300 0.010 0.000 2.200 46 Y HA 0.193 4.743 4.550 -0.000 0.000 0.290 46 Y C 1.309 177.208 175.900 -0.001 0.000 1.137 46 Y CA 1.542 59.645 58.100 0.005 0.000 1.163 46 Y CB 0.113 38.576 38.460 0.004 0.000 0.988 46 Y HN 0.233 nan 8.280 nan 0.000 0.518 47 A N 1.380 124.229 122.820 0.047 0.000 2.366 47 A HA 0.280 4.600 4.320 0.000 0.000 0.322 47 A C 0.972 178.537 177.584 -0.032 0.000 1.397 47 A CA -0.674 51.347 52.037 -0.027 0.000 0.984 47 A CB 0.211 19.236 19.000 0.042 0.000 1.149 47 A HN 0.259 nan 8.150 nan 0.000 0.540 48 K N 1.970 122.326 120.400 -0.073 0.000 2.097 48 K HA -0.105 4.215 4.320 0.000 0.000 0.206 48 K C 1.108 177.702 176.600 -0.011 0.000 1.049 48 K CA 1.498 57.760 56.287 -0.042 0.000 0.933 48 K CB -0.070 32.395 32.500 -0.060 0.000 0.717 48 K HN 0.669 nan 8.250 nan 0.000 0.442 49 K N 0.643 121.031 120.400 -0.019 0.000 2.525 49 K HA 0.095 4.415 4.320 0.000 0.000 0.192 49 K C 0.329 176.938 176.600 0.015 0.000 1.029 49 K CA -0.125 56.158 56.287 -0.006 0.000 1.029 49 K CB 0.249 32.734 32.500 -0.024 0.000 0.814 49 K HN 0.094 nan 8.250 nan 0.000 0.503 50 A N 0.698 123.532 122.820 0.024 0.000 2.302 50 A HA 0.116 4.436 4.320 0.000 0.000 0.285 50 A C 0.164 177.792 177.584 0.072 0.000 1.105 50 A CA -0.552 51.513 52.037 0.046 0.000 0.816 50 A CB 0.490 19.516 19.000 0.044 0.000 1.067 50 A HN 0.081 nan 8.150 nan 0.000 0.489 51 D N 0.540 120.993 120.400 0.089 0.000 2.178 51 D HA 0.171 4.811 4.640 0.000 0.000 0.202 51 D C 0.876 177.186 176.300 0.017 0.000 0.974 51 D CA 2.115 56.170 54.000 0.091 0.000 0.841 51 D CB 0.089 40.938 40.800 0.080 0.000 0.953 51 D HN 0.758 nan 8.370 nan 0.000 0.478 52 G N -1.186 107.629 108.800 0.025 0.000 2.742 52 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 52 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 52 G C -1.237 173.691 174.900 0.047 0.000 1.436 52 G CA -0.297 44.815 45.100 0.021 0.000 0.928 52 G HN 0.119 nan 8.290 nan 0.000 0.520 53 S N -0.845 114.891 115.700 0.060 0.000 2.588 53 S HA 0.947 5.417 4.470 0.000 0.000 0.269 53 S C -0.787 173.865 174.600 0.086 0.000 1.157 53 S CA -0.228 58.020 58.200 0.079 0.000 0.824 53 S CB 1.800 65.056 63.200 0.093 0.000 1.126 53 S HN 2.456 nan 8.310 nan 0.000 0.464 54 A N 0.706 123.575 122.820 0.082 0.000 2.488 54 A HA 0.721 5.041 4.320 0.000 0.000 0.295 54 A C -1.761 175.829 177.584 0.010 0.000 1.045 54 A CA -0.560 51.509 52.037 0.053 0.000 0.703 54 A CB 1.460 20.479 19.000 0.033 0.000 1.271 54 A HN 1.273 nan 8.150 nan 0.000 0.400 55 L N 3.117 124.310 121.223 -0.050 0.000 2.280 55 L HA 0.680 5.020 4.340 0.000 0.000 0.287 55 L C -0.957 175.825 176.870 -0.145 0.000 1.023 55 L CA -0.262 54.473 54.840 -0.175 0.000 0.819 55 L CB 1.424 43.208 42.059 -0.458 0.000 1.212 55 L HN 0.451 nan 8.230 nan 0.000 0.420 56 V N 5.600 125.441 119.914 -0.122 0.000 2.398 56 V HA 0.447 4.567 4.120 0.000 0.000 0.286 56 V C -0.191 175.840 176.094 -0.105 0.000 1.026 56 V CA -0.754 61.475 62.300 -0.119 0.000 0.868 56 V CB 1.522 33.288 31.823 -0.095 0.000 0.982 56 V HN 0.639 nan 8.190 nan 0.000 0.443 57 K N 5.069 125.408 120.400 -0.102 0.000 2.367 57 K HA 0.587 4.907 4.320 0.000 0.000 0.263 57 K C -1.162 175.410 176.600 -0.047 0.000 1.000 57 K CA -0.653 55.593 56.287 -0.068 0.000 0.891 57 K CB 1.853 34.319 32.500 -0.057 0.000 1.117 57 K HN 0.412 nan 8.250 nan 0.000 0.443 58 L N 3.325 124.533 121.223 -0.024 0.000 2.324 58 L HA 0.403 4.743 4.340 0.000 0.000 0.274 58 L C 0.528 177.412 176.870 0.025 0.000 1.012 58 L CA 0.674 55.524 54.840 0.016 0.000 0.859 58 L CB 0.732 42.815 42.059 0.041 0.000 1.224 58 L HN 0.899 nan 8.230 nan 0.000 0.429 59 G N 3.433 112.252 108.800 0.032 0.000 2.622 59 G HA2 -0.433 3.527 3.960 0.000 0.000 0.307 59 G HA3 -0.433 3.527 3.960 0.000 0.000 0.307 59 G C 0.702 175.611 174.900 0.014 0.000 1.226 59 G CA 0.729 45.844 45.100 0.027 0.000 0.997 59 G HN 1.136 nan 8.290 nan 0.000 0.551 60 T N -1.798 112.766 114.554 0.016 0.000 3.107 60 T HA 0.412 4.762 4.350 0.000 0.000 0.249 60 T C 1.005 175.709 174.700 0.005 0.000 1.096 60 T CA 1.394 63.502 62.100 0.015 0.000 1.012 60 T CB -0.042 68.843 68.868 0.027 0.000 0.977 60 T HN 0.757 nan 8.240 nan 0.000 0.527 61 T N 3.344 117.891 114.554 -0.011 0.000 2.814 61 T HA 0.478 4.828 4.350 0.000 0.000 0.297 61 T C -0.284 174.389 174.700 -0.046 0.000 0.956 61 T CA -0.099 61.975 62.100 -0.044 0.000 1.123 61 T CB 0.626 69.445 68.868 -0.082 0.000 0.902 61 T HN 0.294 nan 8.240 nan 0.000 0.528 62 M N 3.481 123.053 119.600 -0.047 0.000 2.311 62 M HA 0.511 4.991 4.480 0.000 0.000 0.325 62 M C -1.255 175.017 176.300 -0.046 0.000 1.061 62 M CA -0.851 54.417 55.300 -0.052 0.000 0.957 62 M CB 2.088 34.660 32.600 -0.047 0.000 1.646 62 M HN 0.291 nan 8.290 nan 0.000 0.434 63 V N 4.455 124.339 119.914 -0.051 0.000 2.577 63 V HA 0.449 4.569 4.120 0.000 0.000 0.303 63 V C -1.119 174.965 176.094 -0.017 0.000 1.042 63 V CA -0.805 61.483 62.300 -0.019 0.000 0.872 63 V CB 2.175 33.984 31.823 -0.023 0.000 0.998 63 V HN 0.692 nan 8.190 nan 0.000 0.423 64 L N 5.033 126.276 121.223 0.034 0.000 2.276 64 L HA 0.907 5.247 4.340 0.000 0.000 0.286 64 L C 0.215 177.151 176.870 0.109 0.000 1.024 64 L CA -0.010 54.856 54.840 0.043 0.000 0.826 64 L CB 0.976 43.060 42.059 0.042 0.000 1.211 64 L HN 0.780 nan 8.230 nan 0.000 0.422 65 A N 3.489 126.361 122.820 0.087 0.000 2.312 65 A HA 0.919 5.239 4.320 0.000 0.000 0.326 65 A C -0.026 177.619 177.584 0.102 0.000 1.172 65 A CA 0.052 52.155 52.037 0.110 0.000 0.821 65 A CB 1.120 20.171 19.000 0.084 0.000 1.166 65 A HN 0.926 nan 8.150 nan 0.000 0.493 66 G N 0.364 109.232 108.800 0.114 0.000 2.731 66 G HA2 0.592 4.552 3.960 0.000 0.000 0.298 66 G HA3 0.592 4.552 3.960 0.000 0.000 0.298 66 G C -0.512 174.453 174.900 0.109 0.000 1.424 66 G CA 0.105 45.261 45.100 0.094 0.000 1.029 66 G HN 1.153 nan 8.290 nan 0.000 0.518 67 T N -1.199 113.411 114.554 0.093 0.000 2.925 67 T HA 0.802 5.152 4.350 0.000 0.000 0.285 67 T C -0.530 174.242 174.700 0.120 0.000 1.021 67 T CA -0.857 61.308 62.100 0.109 0.000 1.042 67 T CB 2.451 71.356 68.868 0.062 0.000 1.037 67 T HN 0.416 nan 8.240 nan 0.000 0.481 68 K N 1.211 121.721 120.400 0.183 0.000 2.535 68 K HA 0.649 4.969 4.320 0.000 0.000 0.250 68 K C -1.819 174.957 176.600 0.294 0.000 0.948 68 K CA -0.617 55.790 56.287 0.199 0.000 0.796 68 K CB 1.456 34.050 32.500 0.156 0.000 1.216 68 K HN 0.492 nan 8.250 nan 0.000 0.432 69 L N 2.652 124.016 121.223 0.235 0.000 2.307 69 L HA 0.551 4.891 4.340 0.000 0.000 0.284 69 L C -0.556 176.594 176.870 0.466 0.000 1.023 69 L CA -0.017 54.987 54.840 0.275 0.000 0.810 69 L CB 1.670 43.692 42.059 -0.061 0.000 1.231 69 L HN 0.637 nan 8.230 nan 0.000 0.423 70 E N 2.708 123.256 120.200 0.579 0.000 2.356 70 E HA 0.496 4.846 4.350 0.000 0.000 0.275 70 E C -1.210 175.587 176.600 0.328 0.000 0.904 70 E CA -0.721 55.959 56.400 0.467 0.000 0.757 70 E CB 2.638 32.585 29.700 0.412 0.000 1.232 70 E HN 0.369 nan 8.360 nan 0.000 0.442 71 I N 2.390 123.001 120.570 0.069 0.000 2.371 71 I HA 0.207 4.377 4.170 0.000 0.000 0.290 71 I C -0.322 175.744 176.117 -0.086 0.000 1.028 71 I CA 0.126 61.316 61.300 -0.183 0.000 1.345 71 I CB 0.553 38.344 38.000 -0.347 0.000 1.407 71 I HN 0.282 nan 8.210 nan 0.000 0.501 72 D N 4.863 125.194 120.400 -0.115 0.000 2.547 72 D HA 0.320 4.960 4.640 0.000 0.000 0.231 72 D C -0.087 176.118 176.300 -0.158 0.000 1.099 72 D CA -0.515 53.414 54.000 -0.118 0.000 0.901 72 D CB 1.839 42.555 40.800 -0.140 0.000 1.478 72 D HN 0.407 nan 8.370 nan 0.000 0.471 73 K N 1.623 121.931 120.400 -0.153 0.000 2.401 73 K HA 0.314 4.634 4.320 0.000 0.000 0.278 73 K C -2.277 174.200 176.600 -0.204 0.000 1.018 73 K CA -0.996 55.203 56.287 -0.147 0.000 0.981 73 K CB -0.764 31.667 32.500 -0.114 0.000 0.933 73 K HN 0.267 nan 8.250 nan 0.000 0.477 74 P HA 0.056 nan 4.420 nan 0.000 0.271 74 P C -0.904 176.330 177.300 -0.109 0.000 1.218 74 P CA -0.218 62.804 63.100 -0.131 0.000 0.780 74 P CB 0.176 31.845 31.700 -0.051 0.000 0.901 75 Y N 0.520 120.805 120.300 -0.025 0.000 2.650 75 Y HA 0.110 4.660 4.550 -0.000 0.000 0.342 75 Y C 2.357 178.247 175.900 -0.017 0.000 1.110 75 Y CA 1.357 59.444 58.100 -0.021 0.000 1.438 75 Y CB -0.995 37.449 38.460 -0.027 0.000 1.181 75 Y HN 0.603 nan 8.280 nan 0.000 0.526 76 E N 2.310 122.592 120.200 0.137 0.000 2.435 76 E HA -0.427 3.923 4.350 0.000 0.000 0.242 76 E C 1.687 178.322 176.600 0.058 0.000 1.125 76 E CA 2.738 59.182 56.400 0.074 0.000 1.067 76 E CB -1.555 28.184 29.700 0.065 0.000 0.903 76 E HN 0.846 nan 8.360 nan 0.000 0.466 77 D N -0.346 120.093 120.400 0.065 0.000 2.137 77 D HA 0.064 4.704 4.640 0.000 0.000 0.202 77 D C 1.954 178.276 176.300 0.036 0.000 0.970 77 D CA 1.968 55.989 54.000 0.036 0.000 0.837 77 D CB -0.533 40.277 40.800 0.017 0.000 0.981 77 D HN 0.963 nan 8.370 nan 0.000 0.475 78 T N -1.321 113.267 114.554 0.057 0.000 3.400 78 T HA 0.493 4.843 4.350 0.000 0.000 0.364 78 T C -2.238 172.489 174.700 0.044 0.000 1.636 78 T CA -1.206 60.922 62.100 0.047 0.000 1.211 78 T CB 1.281 70.183 68.868 0.058 0.000 1.180 78 T HN 0.017 nan 8.240 nan 0.000 0.730 79 P HA 0.087 nan 4.420 nan 0.000 0.225 79 P C 0.477 177.780 177.300 0.005 0.000 1.156 79 P CA 0.504 63.611 63.100 0.013 0.000 0.787 79 P CB 0.212 31.916 31.700 0.007 0.000 0.802 80 N N 0.042 118.747 118.700 0.009 0.000 2.541 80 N HA 0.173 4.913 4.740 0.000 0.000 0.297 80 N C -0.332 175.185 175.510 0.011 0.000 1.503 80 N CA 0.074 53.127 53.050 0.005 0.000 0.919 80 N CB 0.713 39.202 38.487 0.004 0.000 1.305 80 N HN 0.282 nan 8.380 nan 0.000 0.501 81 Q N -0.615 119.195 119.800 0.017 0.000 2.345 81 Q HA 0.487 4.827 4.340 0.000 0.000 0.275 81 Q C 0.107 176.125 176.000 0.029 0.000 1.063 81 Q CA -0.830 54.987 55.803 0.024 0.000 0.819 81 Q CB 2.526 31.281 28.738 0.029 0.000 1.356 81 Q HN 0.266 nan 8.270 nan 0.000 0.418 82 G N 1.458 110.281 108.800 0.039 0.000 2.611 82 G HA2 0.231 4.191 3.960 0.000 0.000 0.273 82 G HA3 0.231 4.191 3.960 0.000 0.000 0.273 82 G C -0.330 174.596 174.900 0.044 0.000 1.305 82 G CA -0.299 44.832 45.100 0.051 0.000 1.010 82 G HN 0.539 nan 8.290 nan 0.000 0.509 83 N N -0.891 117.827 118.700 0.029 0.000 2.314 83 N HA 0.440 5.180 4.740 0.000 0.000 0.304 83 N C -1.430 174.045 175.510 -0.057 0.000 1.073 83 N CA -0.536 52.522 53.050 0.013 0.000 0.822 83 N CB 2.437 40.941 38.487 0.029 0.000 1.280 83 N HN 0.320 nan 8.380 nan 0.000 0.489 84 L N 2.138 123.321 121.223 -0.067 0.000 2.325 84 L HA 0.626 4.966 4.340 0.000 0.000 0.281 84 L C -1.257 175.534 176.870 -0.132 0.000 1.004 84 L CA -0.391 54.392 54.840 -0.094 0.000 0.823 84 L CB 0.798 42.827 42.059 -0.051 0.000 1.236 84 L HN 0.489 nan 8.230 nan 0.000 0.415 85 I N 6.053 126.508 120.570 -0.192 0.000 2.411 85 I HA 0.422 4.592 4.170 0.000 0.000 0.284 85 I C -0.755 175.364 176.117 0.003 0.000 1.012 85 I CA -0.731 60.474 61.300 -0.159 0.000 1.119 85 I CB 1.831 39.587 38.000 -0.406 0.000 1.261 85 I HN 0.252 nan 8.210 nan 0.000 0.448 86 V N 5.324 125.254 119.914 0.028 0.000 2.532 86 V HA 0.473 4.593 4.120 0.000 0.000 0.295 86 V C -0.355 175.790 176.094 0.085 0.000 1.041 86 V CA -0.602 61.736 62.300 0.064 0.000 0.926 86 V CB 1.854 33.698 31.823 0.034 0.000 0.992 86 V HN 0.779 nan 8.190 nan 0.000 0.457 87 N N 2.420 121.182 118.700 0.104 0.000 2.369 87 N HA 0.623 5.363 4.740 0.000 0.000 0.287 87 N C -1.656 173.871 175.510 0.029 0.000 1.067 87 N CA -0.328 52.772 53.050 0.084 0.000 0.888 87 N CB 2.132 40.704 38.487 0.142 0.000 1.616 87 N HN 0.390 nan 8.380 nan 0.000 0.482 88 V N 2.276 122.173 119.914 -0.027 0.000 2.555 88 V HA 0.528 4.648 4.120 0.000 0.000 0.302 88 V C -0.615 175.368 176.094 -0.185 0.000 1.038 88 V CA -0.599 61.647 62.300 -0.089 0.000 0.887 88 V CB 1.786 33.583 31.823 -0.045 0.000 0.991 88 V HN 0.642 nan 8.190 nan 0.000 0.434 89 E N 4.425 124.415 120.200 -0.351 0.000 2.246 89 E HA 0.532 4.882 4.350 0.000 0.000 0.266 89 E C -1.496 174.963 176.600 -0.236 0.000 0.880 89 E CA -0.655 55.510 56.400 -0.393 0.000 0.762 89 E CB 2.654 31.885 29.700 -0.783 0.000 1.180 89 E HN 0.488 nan 8.360 nan 0.000 0.416 90 L N 4.043 125.211 121.223 -0.091 0.000 2.307 90 L HA 0.377 4.717 4.340 0.000 0.000 0.282 90 L C 0.927 177.810 176.870 0.022 0.000 1.051 90 L CA -0.274 54.574 54.840 0.014 0.000 0.804 90 L CB 0.787 42.897 42.059 0.085 0.000 1.197 90 L HN 0.527 nan 8.230 nan 0.000 0.431 91 L N 0.710 121.972 121.223 0.065 0.000 2.547 91 L HA 0.266 4.606 4.340 0.000 0.000 0.218 91 L C -0.937 175.974 176.870 0.067 0.000 1.048 91 L CA -0.414 54.469 54.840 0.072 0.000 0.859 91 L CB -1.197 40.927 42.059 0.108 0.000 1.128 91 L HN 0.544 nan 8.230 nan 0.000 0.483 105 E N -1.536 118.665 120.200 0.002 0.000 1.686 105 E HA -0.012 4.338 4.350 0.000 0.000 0.242 105 E C 0.457 177.061 176.600 0.006 0.000 1.064 105 E CA 0.210 56.611 56.400 0.003 0.000 1.555 105 E CB -0.794 28.906 29.700 0.001 0.000 4.074 105 E HN 0.195 nan 8.360 nan 0.000 0.884 106 N N 1.413 120.121 118.700 0.014 0.000 2.188 106 N HA -0.073 4.667 4.740 0.000 0.000 0.184 106 N C 1.758 177.283 175.510 0.025 0.000 1.018 106 N CA 1.387 54.454 53.050 0.027 0.000 0.858 106 N CB -0.071 38.447 38.487 0.051 0.000 0.989 106 N HN 0.270 nan 8.380 nan 0.000 0.426 107 A N 1.660 124.490 122.820 0.016 0.000 1.902 107 A HA -0.073 4.247 4.320 0.000 0.000 0.217 107 A C 2.313 179.895 177.584 -0.004 0.000 1.181 107 A CA 0.892 52.928 52.037 -0.000 0.000 0.623 107 A CB -0.606 18.383 19.000 -0.018 0.000 0.818 107 A HN 0.152 nan 8.150 nan 0.000 0.443 108 I N -0.725 119.844 120.570 -0.001 0.000 2.202 108 I HA -0.250 3.920 4.170 0.000 0.000 0.242 108 I C 2.592 178.708 176.117 -0.001 0.000 1.091 108 I CA 1.707 63.007 61.300 0.000 0.000 1.368 108 I CB -0.323 37.677 38.000 0.001 0.000 1.058 108 I HN 0.527 nan 8.210 nan 0.000 0.410 109 E N 1.396 121.596 120.200 -0.000 0.000 2.049 109 E HA -0.260 4.090 4.350 0.000 0.000 0.198 109 E C 2.372 178.970 176.600 -0.004 0.000 1.007 109 E CA 1.655 58.053 56.400 -0.003 0.000 0.809 109 E CB -0.138 29.562 29.700 -0.001 0.000 0.749 109 E HN 0.416 nan 8.360 nan 0.000 0.450 110 L N 0.531 121.754 121.223 0.000 0.000 1.990 110 L HA -0.257 4.083 4.340 0.000 0.000 0.213 110 L C 2.793 179.662 176.870 -0.002 0.000 1.072 110 L CA 1.459 56.298 54.840 -0.002 0.000 0.755 110 L CB -0.646 41.412 42.059 -0.002 0.000 0.889 110 L HN 0.242 nan 8.230 nan 0.000 0.432 111 A N 0.104 122.923 122.820 -0.001 0.000 1.892 111 A HA -0.254 4.066 4.320 0.000 0.000 0.218 111 A C 2.391 179.976 177.584 0.002 0.000 1.188 111 A CA 2.011 54.051 52.037 0.005 0.000 0.631 111 A CB -0.588 18.417 19.000 0.009 0.000 0.822 111 A HN 0.372 nan 8.150 nan 0.000 0.447 112 R N -0.908 119.590 120.500 -0.004 0.000 2.075 112 R HA -0.053 4.287 4.340 0.000 0.000 0.232 112 R C 2.086 178.379 176.300 -0.012 0.000 1.126 112 R CA 1.354 57.448 56.100 -0.010 0.000 0.963 112 R CB -0.644 29.648 30.300 -0.013 0.000 0.858 112 R HN 0.404 nan 8.270 nan 0.000 0.435 113 V N 0.768 120.674 119.914 -0.013 0.000 2.261 113 V HA -0.230 3.890 4.120 0.000 0.000 0.246 113 V C 2.434 178.523 176.094 -0.009 0.000 1.047 113 V CA 1.674 63.963 62.300 -0.017 0.000 1.015 113 V CB -0.378 31.432 31.823 -0.022 0.000 0.642 113 V HN 0.108 nan 8.190 nan 0.000 0.446 114 V N 0.444 120.357 119.914 -0.000 0.000 2.252 114 V HA -0.341 3.779 4.120 0.000 0.000 0.249 114 V C 2.458 178.558 176.094 0.011 0.000 1.056 114 V CA 2.484 64.791 62.300 0.010 0.000 1.022 114 V CB -0.764 31.069 31.823 0.016 0.000 0.641 114 V HN 0.705 nan 8.190 nan 0.000 0.445 115 D N -0.050 120.353 120.400 0.005 0.000 2.127 115 D HA -0.270 4.370 4.640 0.000 0.000 0.190 115 D C 2.372 178.671 176.300 -0.002 0.000 1.000 115 D CA 2.072 56.072 54.000 -0.000 0.000 0.839 115 D CB -0.144 40.651 40.800 -0.008 0.000 0.955 115 D HN 0.317 nan 8.370 nan 0.000 0.446 116 R N -0.093 120.403 120.500 -0.006 0.000 2.103 116 R HA -0.156 4.184 4.340 0.000 0.000 0.242 116 R C 2.660 178.962 176.300 0.003 0.000 1.142 116 R CA 1.940 58.035 56.100 -0.007 0.000 0.960 116 R CB -0.270 30.021 30.300 -0.015 0.000 0.858 116 R HN 0.311 nan 8.270 nan 0.000 0.439 117 S N 0.147 115.851 115.700 0.007 0.000 2.406 117 S HA -0.061 4.409 4.470 0.000 0.000 0.228 117 S C 2.018 176.645 174.600 0.045 0.000 1.020 117 S CA 0.715 58.928 58.200 0.021 0.000 0.965 117 S CB -0.277 62.934 63.200 0.019 0.000 0.798 117 S HN 0.248 nan 8.310 nan 0.000 0.488 118 L N 0.560 121.805 121.223 0.037 0.000 2.109 118 L HA 0.112 4.452 4.340 0.000 0.000 0.207 118 L C 3.149 180.035 176.870 0.026 0.000 1.086 118 L CA 1.279 56.143 54.840 0.040 0.000 0.760 118 L CB -0.374 41.699 42.059 0.025 0.000 0.910 118 L HN 0.314 nan 8.230 nan 0.000 0.437 119 R N 0.108 120.616 120.500 0.014 0.000 2.055 119 R HA -0.114 4.226 4.340 0.000 0.000 0.226 119 R C 1.829 178.137 176.300 0.014 0.000 1.135 119 R CA 1.430 57.532 56.100 0.003 0.000 0.959 119 R CB 0.018 30.314 30.300 -0.007 0.000 0.854 119 R HN 0.254 nan 8.270 nan 0.000 0.431 120 D N 0.137 120.549 120.400 0.020 0.000 2.178 120 D HA -0.115 4.525 4.640 0.000 0.000 0.202 120 D C 1.849 178.181 176.300 0.054 0.000 0.974 120 D CA 1.610 55.626 54.000 0.026 0.000 0.841 120 D CB -0.090 40.720 40.800 0.017 0.000 0.953 120 D HN 0.312 nan 8.370 nan 0.000 0.478 121 S N 0.175 115.924 115.700 0.082 0.000 2.453 121 S HA -0.076 4.394 4.470 0.000 0.000 0.231 121 S C 0.977 175.677 174.600 0.167 0.000 1.005 121 S CA 0.176 58.472 58.200 0.161 0.000 0.949 121 S CB -0.152 63.186 63.200 0.231 0.000 0.774 121 S HN 0.133 nan 8.310 nan 0.000 0.510 122 K N 0.397 120.835 120.400 0.064 0.000 3.077 122 K HA -0.228 4.092 4.320 0.000 0.000 0.264 122 K C 1.102 177.619 176.600 -0.139 0.000 1.008 122 K CA 0.322 56.599 56.287 -0.017 0.000 0.740 122 K CB -1.822 30.671 32.500 -0.012 0.000 1.273 122 K HN 0.601 nan 8.250 nan 0.000 0.477 123 A N 0.294 123.063 122.820 -0.085 0.000 1.877 123 A HA -0.089 4.231 4.320 0.000 0.000 0.216 123 A C 0.923 178.370 177.584 -0.227 0.000 1.186 123 A CA 1.056 52.965 52.037 -0.214 0.000 0.620 123 A CB 0.067 19.104 19.000 0.062 0.000 0.822 123 A HN 0.339 nan 8.150 nan 0.000 0.443 124 L N 0.498 121.643 121.223 -0.130 0.000 2.275 124 L HA 0.472 4.812 4.340 0.000 0.000 0.288 124 L C -0.998 175.807 176.870 -0.108 0.000 1.046 124 L CA -0.659 54.100 54.840 -0.134 0.000 0.805 124 L CB 1.232 43.231 42.059 -0.099 0.000 1.193 124 L HN 0.165 nan 8.230 nan 0.000 0.426 125 D N 4.309 124.640 120.400 -0.113 0.000 2.380 125 D HA 0.164 4.804 4.640 0.000 0.000 0.230 125 D C 1.011 177.285 176.300 -0.045 0.000 1.154 125 D CA 0.035 53.989 54.000 -0.076 0.000 0.859 125 D CB 0.690 41.442 40.800 -0.081 0.000 1.045 125 D HN 0.639 nan 8.370 nan 0.000 0.495 126 L N 2.520 123.727 121.223 -0.027 0.000 2.201 126 L HA -0.107 4.233 4.340 0.000 0.000 0.212 126 L C 2.336 179.212 176.870 0.010 0.000 1.105 126 L CA 1.281 56.119 54.840 -0.004 0.000 0.775 126 L CB -0.498 41.561 42.059 -0.000 0.000 0.913 126 L HN 0.491 nan 8.230 nan 0.000 0.440 127 T N -3.617 110.938 114.554 0.002 0.000 3.035 127 T HA -0.135 4.215 4.350 0.000 0.000 0.268 127 T C 1.577 176.285 174.700 0.014 0.000 1.109 127 T CA 0.666 62.771 62.100 0.008 0.000 1.119 127 T CB -0.129 68.740 68.868 0.002 0.000 0.900 127 T HN 0.250 nan 8.240 nan 0.000 0.503 128 K N 0.364 120.771 120.400 0.011 0.000 2.417 128 K HA 0.359 4.679 4.320 0.000 0.000 0.196 128 K C 1.031 177.668 176.600 0.062 0.000 1.023 128 K CA -0.038 56.262 56.287 0.020 0.000 1.122 128 K CB 0.087 32.584 32.500 -0.005 0.000 0.850 128 K HN 0.384 nan 8.250 nan 0.000 0.521 129 L N 0.968 122.241 121.223 0.085 0.000 2.667 129 L HA 0.128 4.468 4.340 0.000 0.000 0.232 129 L C 0.056 177.029 176.870 0.172 0.000 1.138 129 L CA -0.217 54.738 54.840 0.192 0.000 0.921 129 L CB 0.680 42.843 42.059 0.173 0.000 1.180 129 L HN -0.142 nan 8.230 nan 0.000 0.487 130 V N 0.825 120.785 119.914 0.077 0.000 2.555 130 V HA 0.056 4.176 4.120 0.000 0.000 0.286 130 V C 1.085 177.180 176.094 0.001 0.000 1.044 130 V CA 0.374 62.683 62.300 0.016 0.000 1.026 130 V CB 1.681 33.507 31.823 0.005 0.000 0.981 130 V HN 0.165 nan 8.190 nan 0.000 0.480 131 I N 2.752 123.275 120.570 -0.078 0.000 3.649 131 I HA 0.253 4.423 4.170 0.000 0.000 0.234 131 I C 1.348 177.422 176.117 -0.071 0.000 1.053 131 I CA 0.733 61.973 61.300 -0.098 0.000 1.538 131 I CB -0.122 37.734 38.000 -0.240 0.000 1.445 131 I HN 0.669 nan 8.210 nan 0.000 0.464 132 E N 3.014 123.160 120.200 -0.091 0.000 2.115 132 E HA 0.402 4.752 4.350 0.000 0.000 0.282 132 E C -2.573 173.994 176.600 -0.056 0.000 0.987 132 E CA -2.295 54.067 56.400 -0.064 0.000 0.797 132 E CB -0.306 29.352 29.700 -0.069 0.000 1.086 132 E HN 0.076 nan 8.360 nan 0.000 0.397 133 P HA 0.192 nan 4.420 nan 0.000 0.264 133 P C 1.270 178.552 177.300 -0.031 0.000 1.193 133 P CA 1.742 64.825 63.100 -0.029 0.000 0.763 133 P CB 1.182 32.871 31.700 -0.018 0.000 0.810 134 G N 1.594 110.375 108.800 -0.031 0.000 2.412 134 G HA2 -0.428 3.532 3.960 0.000 0.000 0.252 134 G HA3 -0.428 3.532 3.960 0.000 0.000 0.252 134 G C 1.291 176.165 174.900 -0.043 0.000 1.038 134 G CA 1.039 46.121 45.100 -0.031 0.000 0.628 134 G HN 0.785 nan 8.290 nan 0.000 0.531 135 K N -0.352 120.017 120.400 -0.052 0.000 2.063 135 K HA 0.688 5.008 4.320 0.000 0.000 0.204 135 K C 1.437 177.984 176.600 -0.088 0.000 1.039 135 K CA 2.168 58.417 56.287 -0.063 0.000 0.957 135 K CB -0.322 32.143 32.500 -0.058 0.000 0.764 135 K HN 2.085 nan 8.250 nan 0.000 0.447 136 S N -0.635 115.001 115.700 -0.107 0.000 2.572 136 S HA 0.610 5.080 4.470 0.000 0.000 0.274 136 S C -0.538 173.952 174.600 -0.183 0.000 1.150 136 S CA -0.147 57.961 58.200 -0.155 0.000 0.944 136 S CB 0.974 64.064 63.200 -0.183 0.000 1.071 136 S HN 1.119 nan 8.310 nan 0.000 0.479 137 V N -1.158 118.637 119.914 -0.198 0.000 3.130 137 V HA 0.793 4.913 4.120 0.000 0.000 0.310 137 V C -1.274 174.703 176.094 -0.194 0.000 1.158 137 V CA -1.525 60.673 62.300 -0.170 0.000 1.029 137 V CB 0.874 32.657 31.823 -0.067 0.000 1.057 137 V HN 0.991 nan 8.190 nan 0.000 0.436 138 W N 0.401 121.685 121.300 -0.026 0.000 2.287 138 W HA 0.616 5.276 4.660 -0.000 0.000 0.313 138 W C 0.326 176.817 176.519 -0.047 0.000 1.267 138 W CA 0.021 57.356 57.345 -0.017 0.000 1.201 138 W CB 1.450 30.905 29.460 -0.009 0.000 1.196 138 W HN 0.615 nan 8.180 nan 0.000 0.536 139 T N 3.216 117.919 114.554 0.248 0.000 2.771 139 T HA 0.354 4.704 4.350 0.000 0.000 0.281 139 T C -0.550 174.171 174.700 0.035 0.000 0.982 139 T CA -0.615 61.498 62.100 0.020 0.000 0.978 139 T CB 0.904 69.696 68.868 -0.126 0.000 0.930 139 T HN 0.053 nan 8.240 nan 0.000 0.447 140 V N 4.381 124.253 119.914 -0.071 0.000 2.318 140 V HA 0.302 4.422 4.120 0.000 0.000 0.271 140 V C -0.738 175.316 176.094 -0.066 0.000 1.030 140 V CA -1.031 61.262 62.300 -0.012 0.000 0.844 140 V CB 0.281 32.091 31.823 -0.021 0.000 1.015 140 V HN 0.842 nan 8.190 nan 0.000 0.460 141 W N 5.663 127.008 121.300 0.075 0.000 2.332 141 W HA 0.575 5.235 4.660 0.000 0.000 0.306 141 W C -0.255 176.302 176.519 0.063 0.000 1.149 141 W CA -0.511 56.879 57.345 0.074 0.000 1.271 141 W CB 1.093 30.601 29.460 0.081 0.000 1.243 141 W HN 0.369 nan 8.180 nan 0.000 0.459 142 L N 5.543 126.918 121.223 0.254 0.000 2.294 142 L HA 0.451 4.791 4.340 0.000 0.000 0.283 142 L C -0.785 176.208 176.870 0.205 0.000 1.015 142 L CA -0.332 54.617 54.840 0.181 0.000 0.831 142 L CB 0.500 42.622 42.059 0.105 0.000 1.217 142 L HN 0.307 nan 8.230 nan 0.000 0.420 143 D N 5.102 125.632 120.400 0.217 0.000 2.425 143 D HA 0.372 5.012 4.640 0.000 0.000 0.240 143 D C -0.967 175.502 176.300 0.282 0.000 1.080 143 D CA -0.169 53.986 54.000 0.259 0.000 0.836 143 D CB 2.579 43.572 40.800 0.322 0.000 1.125 143 D HN 0.249 nan 8.370 nan 0.000 0.525 144 V N 3.369 123.413 119.914 0.217 0.000 2.409 144 V HA 0.246 4.366 4.120 0.000 0.000 0.291 144 V C -0.948 175.228 176.094 0.136 0.000 1.020 144 V CA -0.696 61.710 62.300 0.176 0.000 0.848 144 V CB 0.923 32.792 31.823 0.076 0.000 0.990 144 V HN 0.401 nan 8.190 nan 0.000 0.430 145 Y N 3.189 123.505 120.300 0.028 0.000 2.334 145 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 145 Y C 0.188 176.093 175.900 0.009 0.000 0.960 145 Y CA -0.790 57.326 58.100 0.026 0.000 1.164 145 Y CB 1.990 40.470 38.460 0.033 0.000 1.155 145 Y HN 0.404 nan 8.280 nan 0.000 0.478 146 V N 6.464 126.410 119.914 0.053 0.000 2.405 146 V HA 0.039 4.159 4.120 0.000 0.000 0.264 146 V C 0.897 177.036 176.094 0.075 0.000 1.048 146 V CA 0.319 62.635 62.300 0.027 0.000 0.966 146 V CB 0.393 32.201 31.823 -0.025 0.000 1.015 146 V HN 0.848 nan 8.190 nan 0.000 0.477 147 L N 2.392 123.655 121.223 0.066 0.000 2.357 147 L HA 0.351 4.691 4.340 0.000 0.000 0.211 147 L C 0.420 177.328 176.870 0.064 0.000 1.075 147 L CA 0.659 55.545 54.840 0.077 0.000 0.830 147 L CB 0.273 42.364 42.059 0.054 0.000 0.996 147 L HN 0.553 nan 8.230 nan 0.000 0.467 148 D N -1.062 119.364 120.400 0.043 0.000 2.686 148 D HA 0.165 4.805 4.640 0.000 0.000 0.249 148 D C -1.454 174.883 176.300 0.062 0.000 1.260 148 D CA -0.479 53.555 54.000 0.058 0.000 0.910 148 D CB 1.183 42.001 40.800 0.030 0.000 1.323 148 D HN -0.091 nan 8.370 nan 0.000 0.561 149 Y N 2.229 122.536 120.300 0.013 0.000 2.600 149 Y HA 0.437 4.987 4.550 0.000 0.000 0.351 149 Y C 1.248 177.155 175.900 0.011 0.000 1.042 149 Y CA -0.049 58.058 58.100 0.011 0.000 1.333 149 Y CB 0.945 39.410 38.460 0.009 0.000 1.172 149 Y HN 0.548 nan 8.280 nan 0.000 0.517 150 G N 3.096 111.940 108.800 0.073 0.000 3.774 150 G HA2 0.434 4.394 3.960 0.000 0.000 0.287 150 G HA3 0.434 4.394 3.960 0.000 0.000 0.287 150 G C 0.293 175.240 174.900 0.078 0.000 1.030 150 G CA 0.049 45.204 45.100 0.092 0.000 0.824 150 G HN 1.078 nan 8.290 nan 0.000 0.518 151 G N 0.540 109.400 108.800 0.100 0.000 2.716 151 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 151 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 151 G C 0.077 174.957 174.900 -0.033 0.000 1.337 151 G CA 0.063 45.218 45.100 0.091 0.000 0.829 151 G HN 1.377 nan 8.290 nan 0.000 0.599 152 N N -0.991 117.702 118.700 -0.011 0.000 2.714 152 N HA -0.176 4.564 4.740 0.000 0.000 0.253 152 N C 1.379 176.843 175.510 -0.076 0.000 1.024 152 N CA 1.663 54.698 53.050 -0.025 0.000 0.726 152 N CB -0.902 37.580 38.487 -0.009 0.000 0.908 152 N HN 1.397 nan 8.380 nan 0.000 0.542 153 V N 0.122 119.929 119.914 -0.178 0.000 2.427 153 V HA -0.204 3.916 4.120 0.000 0.000 0.248 153 V C 2.303 178.334 176.094 -0.105 0.000 1.051 153 V CA 1.680 63.834 62.300 -0.245 0.000 1.048 153 V CB -0.460 31.075 31.823 -0.481 0.000 0.666 153 V HN 0.577 nan 8.190 nan 0.000 0.456 154 L N 0.742 121.933 121.223 -0.052 0.000 2.013 154 L HA -0.219 4.121 4.340 0.000 0.000 0.212 154 L C 2.040 178.917 176.870 0.012 0.000 1.073 154 L CA 2.252 57.084 54.840 -0.014 0.000 0.753 154 L CB -0.993 41.066 42.059 0.000 0.000 0.890 154 L HN 0.324 nan 8.230 nan 0.000 0.432 155 D N -0.251 120.175 120.400 0.043 0.000 2.178 155 D HA -0.116 4.524 4.640 0.000 0.000 0.201 155 D C 2.183 178.514 176.300 0.051 0.000 0.980 155 D CA 1.436 55.490 54.000 0.090 0.000 0.842 155 D CB -0.247 40.677 40.800 0.206 0.000 0.948 155 D HN 0.523 nan 8.370 nan 0.000 0.472 156 A N 0.033 122.866 122.820 0.021 0.000 1.929 156 A HA -0.130 4.190 4.320 0.000 0.000 0.216 156 A C 2.418 179.992 177.584 -0.017 0.000 1.176 156 A CA 0.891 52.922 52.037 -0.010 0.000 0.628 156 A CB -0.807 18.171 19.000 -0.036 0.000 0.816 156 A HN 0.332 nan 8.150 nan 0.000 0.444 157 C N -0.885 118.405 119.300 -0.016 0.000 2.425 157 C HA -0.074 4.386 4.460 0.000 0.000 0.277 157 C C 3.040 178.038 174.990 0.012 0.000 1.280 157 C CA 1.588 60.603 59.018 -0.005 0.000 1.744 157 C CB -1.402 26.332 27.740 -0.010 0.000 1.989 157 C HN 0.650 nan 8.230 nan 0.000 0.491 158 T N 1.581 116.146 114.554 0.017 0.000 2.708 158 T HA -0.112 4.238 4.350 0.000 0.000 0.266 158 T C 1.715 176.431 174.700 0.027 0.000 1.037 158 T CA 1.262 63.380 62.100 0.029 0.000 1.146 158 T CB -0.326 68.565 68.868 0.038 0.000 0.865 158 T HN 0.449 nan 8.240 nan 0.000 0.435 159 L N 0.824 122.051 121.223 0.006 0.000 2.046 159 L HA -0.108 4.232 4.340 0.000 0.000 0.208 159 L C 3.047 179.912 176.870 -0.007 0.000 1.077 159 L CA 1.329 56.159 54.840 -0.016 0.000 0.747 159 L CB -0.674 41.352 42.059 -0.056 0.000 0.896 159 L HN 0.247 nan 8.230 nan 0.000 0.432 160 A N -0.845 121.972 122.820 -0.005 0.000 1.898 160 A HA -0.175 4.145 4.320 0.000 0.000 0.216 160 A C 2.506 180.112 177.584 0.038 0.000 1.181 160 A CA 2.013 54.054 52.037 0.007 0.000 0.620 160 A CB -0.560 18.444 19.000 0.007 0.000 0.819 160 A HN 0.372 nan 8.150 nan 0.000 0.442 161 S N -0.417 115.310 115.700 0.045 0.000 2.355 161 S HA -0.122 4.348 4.470 0.000 0.000 0.222 161 S C 1.933 176.579 174.600 0.077 0.000 1.031 161 S CA 1.427 59.663 58.200 0.059 0.000 0.993 161 S CB -0.513 62.719 63.200 0.053 0.000 0.859 161 S HN 0.336 nan 8.310 nan 0.000 0.453 162 V N 2.206 122.175 119.914 0.091 0.000 2.261 162 V HA -0.224 3.896 4.120 0.000 0.000 0.246 162 V C 2.690 178.914 176.094 0.216 0.000 1.047 162 V CA 1.788 64.184 62.300 0.160 0.000 1.015 162 V CB -1.285 30.627 31.823 0.147 0.000 0.642 162 V HN 0.540 nan 8.190 nan 0.000 0.446 163 A N 0.001 122.894 122.820 0.122 0.000 1.908 163 A HA -0.191 4.129 4.320 0.000 0.000 0.218 163 A C 2.431 180.089 177.584 0.125 0.000 1.181 163 A CA 2.392 54.494 52.037 0.108 0.000 0.627 163 A CB -0.891 18.130 19.000 0.035 0.000 0.818 163 A HN 0.606 nan 8.150 nan 0.000 0.445 164 A N -0.387 122.488 122.820 0.092 0.000 1.902 164 A HA -0.052 4.268 4.320 0.000 0.000 0.217 164 A C 2.186 179.806 177.584 0.059 0.000 1.181 164 A CA 1.545 53.626 52.037 0.074 0.000 0.623 164 A CB -0.612 18.429 19.000 0.069 0.000 0.818 164 A HN 0.485 nan 8.150 nan 0.000 0.443 165 L N -2.443 118.813 121.223 0.055 0.000 2.046 165 L HA -0.198 4.142 4.340 0.000 0.000 0.208 165 L C 2.502 179.323 176.870 -0.082 0.000 1.077 165 L CA 1.424 56.246 54.840 -0.030 0.000 0.747 165 L CB -0.602 41.421 42.059 -0.060 0.000 0.896 165 L HN 0.458 nan 8.230 nan 0.000 0.432 166 Y N -0.555 119.734 120.300 -0.018 0.000 2.421 166 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 166 Y C 2.448 178.332 175.900 -0.027 0.000 1.136 166 Y CA 1.254 59.341 58.100 -0.022 0.000 1.255 166 Y CB -0.216 38.241 38.460 -0.005 0.000 0.991 166 Y HN 0.276 nan 8.280 nan 0.000 0.552 167 N N -0.407 118.357 118.700 0.107 0.000 2.412 167 N HA -0.047 4.693 4.740 0.000 0.000 0.184 167 N C -0.303 175.202 175.510 -0.008 0.000 1.101 167 N CA 0.216 53.300 53.050 0.055 0.000 0.881 167 N CB 0.223 38.747 38.487 0.062 0.000 0.969 167 N HN 0.078 nan 8.380 nan 0.000 0.459 168 T N 1.797 116.323 114.554 -0.047 0.000 2.834 168 T HA 0.122 4.472 4.350 0.000 0.000 0.298 168 T C -0.040 174.553 174.700 -0.180 0.000 0.966 168 T CA 0.167 62.204 62.100 -0.105 0.000 1.141 168 T CB 1.080 69.875 68.868 -0.123 0.000 0.905 168 T HN -0.006 nan 8.240 nan 0.000 0.535 169 K N 2.475 122.732 120.400 -0.238 0.000 2.172 169 K HA 0.519 4.839 4.320 0.000 0.000 0.276 169 K C -0.556 175.686 176.600 -0.596 0.000 1.013 169 K CA -0.439 55.616 56.287 -0.387 0.000 0.913 169 K CB 1.153 33.396 32.500 -0.428 0.000 1.055 169 K HN 0.328 nan 8.250 nan 0.000 0.461 170 V N 4.264 123.840 119.914 -0.563 0.000 2.472 170 V HA 0.380 4.500 4.120 0.000 0.000 0.290 170 V C -0.609 175.168 176.094 -0.528 0.000 1.037 170 V CA -0.835 61.110 62.300 -0.591 0.000 0.908 170 V CB 0.656 32.201 31.823 -0.464 0.000 0.985 170 V HN 0.572 nan 8.190 nan 0.000 0.454 171 Y N 1.361 121.596 120.300 -0.108 0.000 2.519 171 Y HA 0.624 5.174 4.550 0.000 0.000 0.324 171 Y C 0.819 176.804 175.900 0.141 0.000 1.214 171 Y CA -0.742 57.380 58.100 0.036 0.000 1.260 171 Y CB 0.790 39.291 38.460 0.067 0.000 1.311 171 Y HN 0.625 nan 8.280 nan 0.000 0.505 172 K N 0.385 120.964 120.400 0.298 0.000 2.382 172 K HA 0.497 4.817 4.320 0.000 0.000 0.275 172 K C -0.864 175.868 176.600 0.220 0.000 1.009 172 K CA -0.416 55.996 56.287 0.209 0.000 0.970 172 K CB -0.084 32.502 32.500 0.142 0.000 0.934 172 K HN 0.517 nan 8.250 nan 0.000 0.479 173 V N 2.014 122.031 119.914 0.172 0.000 2.293 173 V HA 0.463 4.583 4.120 0.000 0.000 0.275 173 V C 0.625 176.750 176.094 0.052 0.000 1.021 173 V CA -0.603 61.764 62.300 0.113 0.000 0.815 173 V CB 0.521 32.393 31.823 0.082 0.000 1.025 173 V HN 0.984 nan 8.190 nan 0.000 0.448 174 E N 3.180 123.403 120.200 0.038 0.000 2.159 174 E HA 0.529 4.879 4.350 0.000 0.000 0.272 174 E C 0.238 176.836 176.600 -0.004 0.000 1.138 174 E CA 0.487 56.898 56.400 0.018 0.000 0.915 174 E CB 0.501 30.210 29.700 0.017 0.000 1.028 174 E HN 0.993 nan 8.360 nan 0.000 0.423 181 S N 0.005 115.682 115.700 -0.037 0.000 2.569 181 S HA 0.865 5.335 4.470 0.000 0.000 0.280 181 S C -0.706 173.899 174.600 0.008 0.000 1.111 181 S CA -0.256 57.934 58.200 -0.016 0.000 0.887 181 S CB 1.774 64.970 63.200 -0.008 0.000 1.095 181 S HN 1.497 nan 8.310 nan 0.000 0.476 182 V N 2.961 122.894 119.914 0.031 0.000 2.483 182 V HA 0.545 4.665 4.120 0.000 0.000 0.295 182 V C 0.030 176.154 176.094 0.050 0.000 1.035 182 V CA -1.044 61.311 62.300 0.091 0.000 0.896 182 V CB 1.620 33.535 31.823 0.152 0.000 0.986 182 V HN 0.894 nan 8.190 nan 0.000 0.447 183 N N 3.357 122.102 118.700 0.075 0.000 2.558 183 N HA 0.259 4.999 4.740 0.000 0.000 0.242 183 N C 0.287 175.781 175.510 -0.026 0.000 0.979 183 N CA -0.446 52.620 53.050 0.027 0.000 0.931 183 N CB 1.052 39.572 38.487 0.056 0.000 1.122 183 N HN 0.621 nan 8.380 nan 0.000 0.508 184 K N 1.792 122.075 120.400 -0.196 0.000 2.546 184 K HA 0.028 4.348 4.320 0.000 0.000 0.198 184 K C 0.072 176.481 176.600 -0.317 0.000 1.028 184 K CA 0.200 56.139 56.287 -0.581 0.000 1.150 184 K CB 0.067 32.210 32.500 -0.595 0.000 0.876 184 K HN 0.549 nan 8.250 nan 0.000 0.508 185 N N -0.786 117.885 118.700 -0.049 0.000 2.194 185 N HA 0.006 4.746 4.740 0.000 0.000 0.231 185 N C -0.487 175.090 175.510 0.112 0.000 1.247 185 N CA -0.078 53.001 53.050 0.048 0.000 0.884 185 N CB 0.374 38.867 38.487 0.011 0.000 1.146 185 N HN 0.041 nan 8.380 nan 0.000 0.516 186 E N 0.384 120.687 120.200 0.171 0.000 2.186 186 E HA 0.526 4.876 4.350 0.000 0.000 0.255 186 E C -1.102 175.627 176.600 0.215 0.000 0.881 186 E CA -0.870 55.622 56.400 0.155 0.000 0.752 186 E CB 1.135 30.899 29.700 0.108 0.000 1.176 186 E HN 0.145 nan 8.360 nan 0.000 0.421 187 V N 4.039 124.028 119.914 0.125 0.000 2.372 187 V HA 0.051 4.171 4.120 0.000 0.000 0.261 187 V C 1.512 177.585 176.094 -0.035 0.000 1.055 187 V CA -0.105 62.182 62.300 -0.020 0.000 0.930 187 V CB 0.800 32.568 31.823 -0.092 0.000 1.031 187 V HN 0.780 nan 8.190 nan 0.000 0.479 188 V N 4.675 124.565 119.914 -0.040 0.000 2.453 188 V HA 0.213 4.333 4.120 0.000 0.000 0.247 188 V C 1.325 177.389 176.094 -0.051 0.000 1.048 188 V CA 2.126 64.417 62.300 -0.015 0.000 1.049 188 V CB -0.017 31.826 31.823 0.033 0.000 0.672 188 V HN 1.027 nan 8.190 nan 0.000 0.457 189 G N -1.278 107.455 108.800 -0.110 0.000 2.435 189 G HA2 0.336 4.296 3.960 0.000 0.000 0.228 189 G HA3 0.336 4.296 3.960 0.000 0.000 0.228 189 G C -1.413 173.387 174.900 -0.166 0.000 1.198 189 G CA -0.602 44.431 45.100 -0.111 0.000 0.948 189 G HN 0.091 nan 8.290 nan 0.000 0.487 190 K N -0.829 119.480 120.400 -0.151 0.000 2.372 190 K HA 0.650 4.970 4.320 0.000 0.000 0.251 190 K C -1.252 175.226 176.600 -0.203 0.000 1.055 190 K CA -0.969 55.210 56.287 -0.179 0.000 0.879 190 K CB 2.055 34.476 32.500 -0.131 0.000 1.384 190 K HN 0.210 nan 8.250 nan 0.000 0.465 191 L N 3.024 124.107 121.223 -0.233 0.000 2.456 191 L HA 0.136 4.476 4.340 0.000 0.000 0.272 191 L C -1.949 174.789 176.870 -0.221 0.000 1.189 191 L CA -1.516 53.179 54.840 -0.241 0.000 0.846 191 L CB -0.209 41.694 42.059 -0.260 0.000 1.111 191 L HN 0.396 nan 8.230 nan 0.000 0.475 192 P HA 0.119 nan 4.420 nan 0.000 0.256 192 P C -0.906 176.278 177.300 -0.193 0.000 1.688 192 P CA 0.054 63.065 63.100 -0.148 0.000 1.162 192 P CB -0.211 31.432 31.700 -0.096 0.000 1.870 193 L N 2.991 124.060 121.223 -0.256 0.000 2.295 193 L HA 0.330 4.670 4.340 0.000 0.000 0.285 193 L C 1.586 178.318 176.870 -0.229 0.000 1.035 193 L CA -0.614 54.034 54.840 -0.320 0.000 0.806 193 L CB 1.052 42.727 42.059 -0.641 0.000 1.214 193 L HN 0.063 nan 8.230 nan 0.000 0.426 194 N N 1.825 120.331 118.700 -0.324 0.000 2.251 194 N HA 0.005 4.745 4.740 0.000 0.000 0.181 194 N C -0.710 174.649 175.510 -0.251 0.000 1.019 194 N CA 1.048 53.855 53.050 -0.406 0.000 0.862 194 N CB 0.333 38.343 38.487 -0.794 0.000 0.992 194 N HN 0.548 nan 8.380 nan 0.000 0.429 195 Y N -2.202 118.181 120.300 0.137 0.000 2.677 195 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 195 Y C -2.937 173.115 175.900 0.255 0.000 1.196 195 Y CA -2.612 55.600 58.100 0.187 0.000 1.059 195 Y CB 0.071 38.590 38.460 0.099 0.000 1.315 195 Y HN -0.190 nan 8.280 nan 0.000 0.455 196 P HA 0.384 nan 4.420 nan 0.000 0.274 196 P C -0.911 176.552 177.300 0.271 0.000 1.256 196 P CA -0.223 63.056 63.100 0.299 0.000 0.795 196 P CB 2.118 33.839 31.700 0.035 0.000 1.038 197 V N 0.403 120.434 119.914 0.196 0.000 2.925 197 V HA 0.426 4.546 4.120 0.000 0.000 0.311 197 V C 0.028 176.184 176.094 0.103 0.000 1.104 197 V CA -0.740 61.653 62.300 0.154 0.000 0.954 197 V CB 2.448 34.372 31.823 0.168 0.000 1.022 197 V HN 0.500 nan 8.190 nan 0.000 0.427 198 V N 0.768 120.744 119.914 0.104 0.000 2.914 198 V HA 0.819 4.939 4.120 0.000 0.000 0.314 198 V C -0.369 175.803 176.094 0.130 0.000 1.084 198 V CA -0.479 61.874 62.300 0.088 0.000 0.963 198 V CB 1.994 33.848 31.823 0.053 0.000 1.025 198 V HN 0.788 nan 8.190 nan 0.000 0.432 199 T N 4.430 119.052 114.554 0.114 0.000 2.797 199 T HA 0.754 5.104 4.350 0.000 0.000 0.279 199 T C -0.647 174.181 174.700 0.213 0.000 0.991 199 T CA -0.010 62.173 62.100 0.138 0.000 0.979 199 T CB 1.213 70.129 68.868 0.081 0.000 0.943 199 T HN 0.563 nan 8.240 nan 0.000 0.444 200 I N 2.497 123.245 120.570 0.297 0.000 2.362 200 I HA 0.339 4.509 4.170 0.000 0.000 0.289 200 I C 0.223 176.521 176.117 0.300 0.000 0.994 200 I CA -0.069 61.454 61.300 0.372 0.000 1.158 200 I CB 1.863 40.119 38.000 0.426 0.000 1.315 200 I HN 0.508 nan 8.210 nan 0.000 0.451 201 S N 4.928 120.752 115.700 0.205 0.000 2.462 201 S HA 0.648 5.118 4.470 0.000 0.000 0.294 201 S C -0.419 174.232 174.600 0.085 0.000 1.144 201 S CA -0.603 57.666 58.200 0.115 0.000 1.088 201 S CB 1.307 64.539 63.200 0.054 0.000 1.009 201 S HN 0.286 nan 8.310 nan 0.000 0.484 202 V N 2.853 122.840 119.914 0.123 0.000 2.409 202 V HA 0.690 4.810 4.120 0.000 0.000 0.291 202 V C 0.112 176.249 176.094 0.071 0.000 1.020 202 V CA -0.802 61.557 62.300 0.099 0.000 0.848 202 V CB 1.301 33.231 31.823 0.179 0.000 0.990 202 V HN 0.954 nan 8.190 nan 0.000 0.430 203 A N 4.136 126.981 122.820 0.043 0.000 2.301 203 A HA 0.759 5.079 4.320 0.000 0.000 0.312 203 A C -0.198 177.430 177.584 0.074 0.000 1.182 203 A CA -0.656 51.414 52.037 0.055 0.000 0.826 203 A CB 0.923 19.957 19.000 0.057 0.000 1.134 203 A HN 0.777 nan 8.150 nan 0.000 0.501 204 K N 2.260 122.708 120.400 0.080 0.000 2.267 204 K HA 0.492 4.812 4.320 0.000 0.000 0.282 204 K C -1.405 175.270 176.600 0.124 0.000 1.078 204 K CA 0.059 56.401 56.287 0.092 0.000 0.903 204 K CB 0.540 33.079 32.500 0.065 0.000 1.111 204 K HN 0.329 nan 8.250 nan 0.000 0.475 205 V N 5.322 125.354 119.914 0.197 0.000 2.407 205 V HA 0.250 4.370 4.120 0.000 0.000 0.291 205 V C 0.296 176.562 176.094 0.287 0.000 1.018 205 V CA -0.597 61.853 62.300 0.250 0.000 0.842 205 V CB 0.850 32.907 31.823 0.391 0.000 0.996 205 V HN 1.097 nan 8.190 nan 0.000 0.426 206 D N 3.394 123.896 120.400 0.171 0.000 3.996 206 D HA -0.283 4.357 4.640 0.000 0.000 0.140 206 D C 1.351 177.670 176.300 0.032 0.000 0.829 206 D CA 2.295 56.368 54.000 0.123 0.000 1.111 206 D CB -0.221 40.712 40.800 0.222 0.000 0.516 206 D HN 0.795 nan 8.370 nan 0.000 0.517 207 K N -0.088 120.236 120.400 -0.126 0.000 2.440 207 K HA 0.209 4.529 4.320 0.000 0.000 0.206 207 K C -0.336 176.018 176.600 -0.410 0.000 1.025 207 K CA -0.166 55.940 56.287 -0.300 0.000 1.135 207 K CB 0.221 32.482 32.500 -0.400 0.000 0.856 207 K HN 0.377 nan 8.250 nan 0.000 0.502 208 Y N 0.956 121.310 120.300 0.090 0.000 2.446 208 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 208 Y C -0.166 175.744 175.900 0.017 0.000 1.055 208 Y CA -1.276 56.858 58.100 0.056 0.000 1.101 208 Y CB 1.659 40.187 38.460 0.112 0.000 1.221 208 Y HN -0.149 nan 8.280 nan 0.000 0.460 209 L N 3.026 124.319 121.223 0.116 0.000 2.322 209 L HA 0.709 5.049 4.340 0.000 0.000 0.281 209 L C -1.024 175.817 176.870 -0.047 0.000 1.014 209 L CA -0.959 53.907 54.840 0.043 0.000 0.815 209 L CB 1.578 43.658 42.059 0.035 0.000 1.247 209 L HN 0.342 nan 8.230 nan 0.000 0.421 210 V N 3.720 123.595 119.914 -0.066 0.000 2.638 210 V HA 0.378 4.498 4.120 0.000 0.000 0.306 210 V C -0.122 175.907 176.094 -0.109 0.000 1.052 210 V CA -0.638 61.566 62.300 -0.160 0.000 0.885 210 V CB 2.719 34.401 31.823 -0.235 0.000 0.999 210 V HN 0.399 nan 8.190 nan 0.000 0.424 211 V N 3.955 123.780 119.914 -0.150 0.000 2.546 211 V HA 0.317 4.437 4.120 0.000 0.000 0.284 211 V C 0.407 176.306 176.094 -0.324 0.000 1.050 211 V CA 0.022 62.204 62.300 -0.197 0.000 0.981 211 V CB 1.195 32.898 31.823 -0.199 0.000 0.990 211 V HN 1.138 nan 8.190 nan 0.000 0.474 212 D N 3.765 123.927 120.400 -0.396 0.000 2.927 212 D HA -0.119 4.521 4.640 0.000 0.000 0.236 212 D C -2.294 173.890 176.300 -0.193 0.000 1.163 212 D CA -0.029 53.713 54.000 -0.431 0.000 0.801 212 D CB -0.075 40.152 40.800 -0.955 0.000 0.975 212 D HN 0.399 nan 8.370 nan 0.000 0.413 213 P HA 0.133 nan 4.420 nan 0.000 0.271 213 P C 0.059 177.363 177.300 0.007 0.000 1.216 213 P CA -0.136 62.954 63.100 -0.015 0.000 0.771 213 P CB 0.761 32.476 31.700 0.025 0.000 0.864 214 D N 2.498 122.917 120.400 0.031 0.000 2.440 214 D HA 0.010 4.650 4.640 0.000 0.000 0.269 214 D C 1.318 177.660 176.300 0.069 0.000 1.249 214 D CA -0.525 53.501 54.000 0.044 0.000 1.055 214 D CB -0.233 40.592 40.800 0.042 0.000 1.104 214 D HN 0.055 nan 8.370 nan 0.000 0.561 215 L N 0.004 121.274 121.223 0.079 0.000 1.989 215 L HA -0.145 4.195 4.340 0.000 0.000 0.211 215 L C 1.559 178.468 176.870 0.065 0.000 1.071 215 L CA 2.041 56.938 54.840 0.096 0.000 0.749 215 L CB -1.059 41.057 42.059 0.095 0.000 0.890 215 L HN 0.376 nan 8.230 nan 0.000 0.431 216 D N -0.602 119.827 120.400 0.048 0.000 2.117 216 D HA -0.186 4.454 4.640 0.000 0.000 0.197 216 D C 2.167 178.490 176.300 0.038 0.000 0.987 216 D CA 1.316 55.334 54.000 0.030 0.000 0.829 216 D CB -0.001 40.808 40.800 0.016 0.000 0.961 216 D HN 0.460 nan 8.370 nan 0.000 0.460 217 E N 0.431 120.671 120.200 0.066 0.000 2.110 217 E HA -0.148 4.202 4.350 0.000 0.000 0.193 217 E C 1.960 178.611 176.600 0.085 0.000 0.988 217 E CA 0.756 57.215 56.400 0.099 0.000 0.804 217 E CB 0.018 29.806 29.700 0.147 0.000 0.745 217 E HN 0.383 nan 8.360 nan 0.000 0.458 218 E N 0.116 120.361 120.200 0.074 0.000 2.150 218 E HA -0.129 4.221 4.350 0.000 0.000 0.193 218 E C 2.077 178.709 176.600 0.052 0.000 0.985 218 E CA 1.224 57.666 56.400 0.071 0.000 0.814 218 E CB 0.056 29.811 29.700 0.092 0.000 0.752 218 E HN 0.217 nan 8.360 nan 0.000 0.466 219 S N 0.678 116.401 115.700 0.039 0.000 2.489 219 S HA -0.057 4.413 4.470 0.000 0.000 0.228 219 S C 1.953 176.562 174.600 0.016 0.000 0.995 219 S CA 0.532 58.743 58.200 0.019 0.000 0.934 219 S CB -0.432 62.771 63.200 0.006 0.000 0.771 219 S HN 0.406 nan 8.310 nan 0.000 0.522 220 I N -1.030 119.554 120.570 0.024 0.000 4.070 220 I HA 0.372 4.542 4.170 0.000 0.000 0.328 220 I C 0.826 176.967 176.117 0.040 0.000 1.298 220 I CA -0.785 60.526 61.300 0.018 0.000 1.173 220 I CB -0.180 37.817 38.000 -0.005 0.000 1.051 220 I HN 0.204 nan 8.210 nan 0.000 0.409 221 M N 0.715 120.349 119.600 0.058 0.000 2.232 221 M HA 0.219 4.699 4.480 0.000 0.000 0.321 221 M C 0.067 176.398 176.300 0.052 0.000 1.101 221 M CA 0.436 55.780 55.300 0.073 0.000 1.181 221 M CB 0.561 33.207 32.600 0.077 0.000 1.432 221 M HN -0.090 nan 8.290 nan 0.000 0.457 222 D N 1.577 122.010 120.400 0.054 0.000 2.091 222 D HA 0.258 4.898 4.640 0.000 0.000 0.199 222 D C 0.394 176.712 176.300 0.031 0.000 0.980 222 D CA 1.625 55.648 54.000 0.038 0.000 0.831 222 D CB 0.136 40.958 40.800 0.037 0.000 0.987 222 D HN 0.743 nan 8.370 nan 0.000 0.460 223 A N -0.585 122.257 122.820 0.035 0.000 2.601 223 A HA 0.559 4.879 4.320 0.000 0.000 0.291 223 A C -1.348 176.254 177.584 0.030 0.000 1.075 223 A CA -0.814 51.237 52.037 0.025 0.000 0.671 223 A CB 1.572 20.581 19.000 0.014 0.000 1.277 223 A HN 0.050 nan 8.150 nan 0.000 0.417 224 K N 0.233 120.642 120.400 0.016 0.000 2.395 224 K HA 0.872 5.192 4.320 0.000 0.000 0.247 224 K C -1.526 175.059 176.600 -0.025 0.000 0.973 224 K CA -0.628 55.667 56.287 0.014 0.000 0.828 224 K CB 2.272 34.785 32.500 0.021 0.000 1.272 224 K HN 0.805 nan 8.250 nan 0.000 0.439 225 I N 1.371 121.920 120.570 -0.035 0.000 2.533 225 I HA 0.292 4.462 4.170 0.000 0.000 0.290 225 I C -1.499 174.481 176.117 -0.229 0.000 1.056 225 I CA -0.454 60.742 61.300 -0.172 0.000 1.057 225 I CB 2.281 40.165 38.000 -0.194 0.000 1.240 225 I HN 0.794 nan 8.210 nan 0.000 0.423 226 S N 7.030 122.526 115.700 -0.340 0.000 2.449 226 S HA 0.608 5.078 4.470 0.000 0.000 0.310 226 S C -0.901 173.458 174.600 -0.400 0.000 1.096 226 S CA -0.376 57.698 58.200 -0.211 0.000 1.095 226 S CB 0.835 63.979 63.200 -0.093 0.000 1.007 226 S HN 0.371 nan 8.310 nan 0.000 0.474 227 F N 1.236 121.168 119.950 -0.029 0.000 2.469 227 F HA 0.498 5.025 4.527 0.000 0.000 0.332 227 F C 0.762 176.417 175.800 -0.241 0.000 1.103 227 F CA -0.628 57.263 58.000 -0.182 0.000 0.979 227 F CB 1.658 40.531 39.000 -0.212 0.000 1.137 227 F HN 0.348 nan 8.300 nan 0.000 0.463 228 S N 2.444 118.039 115.700 -0.176 0.000 2.451 228 S HA 0.612 5.082 4.470 0.000 0.000 0.301 228 S C -1.301 173.110 174.600 -0.315 0.000 1.116 228 S CA -0.579 57.541 58.200 -0.134 0.000 1.093 228 S CB 0.533 63.703 63.200 -0.051 0.000 1.017 228 S HN 0.420 nan 8.310 nan 0.000 0.482 229 Y N 0.749 121.088 120.300 0.065 0.000 2.485 229 Y HA 0.487 5.037 4.550 0.000 0.000 0.345 229 Y C 1.021 176.907 175.900 -0.024 0.000 0.998 229 Y CA -0.975 57.135 58.100 0.017 0.000 1.059 229 Y CB 1.562 40.022 38.460 0.001 0.000 1.234 229 Y HN 0.628 nan 8.280 nan 0.000 0.461 230 T N -1.607 112.994 114.554 0.078 0.000 2.902 230 T HA 0.289 4.639 4.350 0.000 0.000 0.280 230 T C -2.205 172.418 174.700 -0.128 0.000 0.992 230 T CA -2.193 59.820 62.100 -0.144 0.000 1.015 230 T CB 1.595 70.203 68.868 -0.433 0.000 1.044 230 T HN 0.297 nan 8.240 nan 0.000 0.520 231 P HA -0.087 nan 4.420 nan 0.000 0.217 231 P C 0.836 178.067 177.300 -0.115 0.000 1.148 231 P CA 1.172 64.197 63.100 -0.125 0.000 0.828 231 P CB -0.068 31.571 31.700 -0.101 0.000 0.783 232 D N -0.500 119.814 120.400 -0.144 0.000 2.538 232 D HA 0.009 4.649 4.640 0.000 0.000 0.234 232 D C 0.228 176.490 176.300 -0.062 0.000 1.191 232 D CA -0.572 53.374 54.000 -0.090 0.000 0.828 232 D CB -0.782 39.975 40.800 -0.072 0.000 0.981 232 D HN -0.150 nan 8.370 nan 0.000 0.490 233 L N -0.669 120.527 121.223 -0.046 0.000 3.608 233 L HA -0.240 4.100 4.340 0.000 0.000 0.422 233 L C 0.173 177.116 176.870 0.122 0.000 1.260 233 L CA 0.522 55.372 54.840 0.017 0.000 0.889 233 L CB -2.265 39.739 42.059 -0.092 0.000 1.821 233 L HN 0.333 nan 8.230 nan 0.000 0.884 234 K N 0.140 120.595 120.400 0.092 0.000 2.205 234 K HA 0.513 4.833 4.320 0.000 0.000 0.279 234 K C 0.483 177.153 176.600 0.116 0.000 1.027 234 K CA -0.707 55.631 56.287 0.085 0.000 0.932 234 K CB 0.635 33.145 32.500 0.016 0.000 1.032 234 K HN 0.229 nan 8.250 nan 0.000 0.466 235 I N 4.116 124.723 120.570 0.062 0.000 2.556 235 I HA -0.046 4.124 4.170 0.000 0.000 0.284 235 I C 0.718 176.801 176.117 -0.057 0.000 1.114 235 I CA -0.067 61.176 61.300 -0.094 0.000 1.418 235 I CB 1.099 39.070 38.000 -0.048 0.000 1.394 235 I HN 0.452 nan 8.210 nan 0.000 0.552 236 V N 4.826 124.684 119.914 -0.093 0.000 3.451 236 V HA 0.420 4.540 4.120 0.000 0.000 0.288 236 V C 0.466 176.538 176.094 -0.037 0.000 1.502 236 V CA 0.346 62.627 62.300 -0.032 0.000 1.026 236 V CB 0.889 32.717 31.823 0.007 0.000 0.840 236 V HN 0.942 nan 8.190 nan 0.000 0.437 237 G N 0.276 109.031 108.800 -0.073 0.000 2.691 237 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 237 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 237 G C -1.694 173.137 174.900 -0.115 0.000 1.471 237 G CA -0.426 44.631 45.100 -0.072 0.000 0.912 237 G HN 0.022 nan 8.290 nan 0.000 0.553 238 I N 0.371 120.861 120.570 -0.133 0.000 2.582 238 I HA 0.565 4.735 4.170 0.000 0.000 0.292 238 I C -0.646 175.344 176.117 -0.212 0.000 1.066 238 I CA -0.869 60.279 61.300 -0.254 0.000 1.053 238 I CB 2.647 40.494 38.000 -0.256 0.000 1.241 238 I HN 0.443 nan 8.210 nan 0.000 0.421 239 Q N 5.661 125.306 119.800 -0.259 0.000 2.294 239 Q HA 0.319 4.659 4.340 0.000 0.000 0.264 239 Q C -1.133 174.754 176.000 -0.188 0.000 0.992 239 Q CA -0.669 55.030 55.803 -0.173 0.000 0.747 239 Q CB 1.795 30.464 28.738 -0.115 0.000 1.262 239 Q HN 0.506 nan 8.270 nan 0.000 0.452 240 K N 2.020 122.332 120.400 -0.146 0.000 2.270 240 K HA 0.568 4.888 4.320 0.000 0.000 0.276 240 K C -0.924 175.637 176.600 -0.066 0.000 1.023 240 K CA -0.039 56.182 56.287 -0.109 0.000 0.955 240 K CB 1.019 33.471 32.500 -0.079 0.000 0.975 240 K HN 0.604 nan 8.250 nan 0.000 0.471 241 S N 0.798 116.471 115.700 -0.046 0.000 2.564 241 S HA 0.788 5.258 4.470 0.000 0.000 0.274 241 S C -1.258 173.338 174.600 -0.007 0.000 1.124 241 S CA 0.260 58.447 58.200 -0.022 0.000 0.869 241 S CB 1.605 64.796 63.200 -0.015 0.000 1.105 241 S HN 1.083 nan 8.310 nan 0.000 0.472 242 G N 2.142 110.942 108.800 0.001 0.000 2.570 242 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 242 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 242 G C -0.535 174.367 174.900 0.004 0.000 1.257 242 G CA -0.503 44.601 45.100 0.007 0.000 0.846 242 G HN 0.668 nan 8.290 nan 0.000 0.627 243 K N 0.057 120.461 120.400 0.006 0.000 2.404 243 K HA 0.346 4.666 4.320 0.000 0.000 0.194 243 K C 1.396 177.999 176.600 0.004 0.000 1.023 243 K CA 0.612 56.900 56.287 0.003 0.000 1.094 243 K CB 0.696 33.197 32.500 0.002 0.000 0.841 243 K HN 0.815 nan 8.250 nan 0.000 0.523 244 G N 0.256 109.060 108.800 0.007 0.000 2.820 244 G HA2 0.383 4.343 3.960 0.000 0.000 0.291 244 G HA3 0.383 4.343 3.960 0.000 0.000 0.291 244 G C -0.534 174.370 174.900 0.007 0.000 1.323 244 G CA -0.575 44.530 45.100 0.009 0.000 1.055 244 G HN 0.134 nan 8.290 nan 0.000 0.520 245 S N -1.639 114.066 115.700 0.008 0.000 2.786 245 S HA 0.848 5.318 4.470 0.000 0.000 0.307 245 S C -0.360 174.247 174.600 0.012 0.000 1.121 245 S CA -0.690 57.515 58.200 0.007 0.000 0.975 245 S CB 1.839 65.042 63.200 0.005 0.000 1.220 245 S HN 0.649 nan 8.310 nan 0.000 0.550 246 M N 1.783 121.390 119.600 0.013 0.000 2.413 246 M HA 0.355 4.835 4.480 0.000 0.000 0.287 246 M C -0.567 175.744 176.300 0.018 0.000 1.186 246 M CA -0.387 54.924 55.300 0.019 0.000 0.927 246 M CB 2.415 35.031 32.600 0.026 0.000 1.715 246 M HN 1.080 nan 8.290 nan 0.000 0.478 247 S N 2.683 118.394 115.700 0.017 0.000 2.624 247 S HA 0.364 4.834 4.470 0.000 0.000 0.263 247 S C 0.993 175.607 174.600 0.023 0.000 1.287 247 S CA -0.641 57.568 58.200 0.015 0.000 0.990 247 S CB 0.652 63.856 63.200 0.007 0.000 0.950 247 S HN 0.783 nan 8.310 nan 0.000 0.561 248 L N 0.770 122.005 121.223 0.020 0.000 1.989 248 L HA -0.189 4.152 4.340 0.000 0.000 0.211 248 L C 3.057 179.944 176.870 0.030 0.000 1.071 248 L CA 1.765 56.620 54.840 0.025 0.000 0.749 248 L CB -0.721 41.349 42.059 0.018 0.000 0.890 248 L HN 0.767 nan 8.230 nan 0.000 0.431 249 Q N -0.516 119.296 119.800 0.020 0.000 2.224 249 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 249 Q C 1.794 177.808 176.000 0.023 0.000 0.970 249 Q CA 1.061 56.874 55.803 0.017 0.000 0.865 249 Q CB -0.022 28.720 28.738 0.006 0.000 0.922 249 Q HN 0.466 nan 8.270 nan 0.000 0.445 250 D N 0.728 121.144 120.400 0.027 0.000 2.104 250 D HA -0.160 4.480 4.640 0.000 0.000 0.194 250 D C 1.768 178.111 176.300 0.070 0.000 0.994 250 D CA 1.100 55.124 54.000 0.039 0.000 0.830 250 D CB -0.102 40.720 40.800 0.037 0.000 0.959 250 D HN 0.258 nan 8.370 nan 0.000 0.452 251 I N 0.854 121.476 120.570 0.087 0.000 2.252 251 I HA -0.220 3.950 4.170 0.000 0.000 0.245 251 I C 2.210 178.407 176.117 0.134 0.000 1.102 251 I CA 0.884 62.276 61.300 0.153 0.000 1.385 251 I CB -0.113 37.969 38.000 0.137 0.000 1.064 251 I HN -0.079 nan 8.210 nan 0.000 0.414 252 D N 0.854 121.296 120.400 0.071 0.000 2.103 252 D HA -0.246 4.394 4.640 0.000 0.000 0.190 252 D C 2.171 178.471 176.300 -0.001 0.000 0.997 252 D CA 1.777 55.795 54.000 0.031 0.000 0.833 252 D CB -0.077 40.735 40.800 0.020 0.000 0.961 252 D HN 0.369 nan 8.370 nan 0.000 0.447 253 Q N -0.233 119.571 119.800 0.007 0.000 2.124 253 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 253 Q C 2.246 178.235 176.000 -0.018 0.000 0.977 253 Q CA 1.360 57.158 55.803 -0.009 0.000 0.850 253 Q CB -0.140 28.599 28.738 0.002 0.000 0.901 253 Q HN 0.316 nan 8.270 nan 0.000 0.429 254 A N 1.430 124.266 122.820 0.026 0.000 1.908 254 A HA -0.273 4.047 4.320 0.000 0.000 0.218 254 A C 1.960 179.456 177.584 -0.148 0.000 1.181 254 A CA 1.919 53.994 52.037 0.063 0.000 0.627 254 A CB -0.513 18.638 19.000 0.253 0.000 0.818 254 A HN 0.444 nan 8.150 nan 0.000 0.445 255 E N 0.437 120.417 120.200 -0.367 0.000 2.072 255 E HA -0.161 4.189 4.350 0.000 0.000 0.190 255 E C 1.720 178.098 176.600 -0.370 0.000 0.982 255 E CA 1.567 57.456 56.400 -0.851 0.000 0.803 255 E CB -0.531 28.712 29.700 -0.761 0.000 0.755 255 E HN 0.503 nan 8.360 nan 0.000 0.453 256 N N 0.063 118.643 118.700 -0.199 0.000 2.036 256 N HA -0.148 4.592 4.740 0.000 0.000 0.195 256 N C 1.714 177.149 175.510 -0.126 0.000 1.037 256 N CA 2.460 55.431 53.050 -0.131 0.000 0.855 256 N CB -0.664 37.775 38.487 -0.081 0.000 1.033 256 N HN 0.358 nan 8.380 nan 0.000 0.423 257 T N 1.334 115.829 114.554 -0.098 0.000 2.684 257 T HA -0.105 4.245 4.350 0.000 0.000 0.267 257 T C 2.003 176.665 174.700 -0.064 0.000 1.036 257 T CA 1.569 63.630 62.100 -0.064 0.000 1.148 257 T CB -0.487 68.363 68.868 -0.031 0.000 0.863 257 T HN 0.373 nan 8.240 nan 0.000 0.436 258 A N 1.549 124.324 122.820 -0.074 0.000 1.908 258 A HA -0.162 4.158 4.320 0.000 0.000 0.218 258 A C 2.311 179.834 177.584 -0.102 0.000 1.181 258 A CA 2.066 54.118 52.037 0.026 0.000 0.627 258 A CB -0.626 18.422 19.000 0.081 0.000 0.818 258 A HN 0.448 nan 8.150 nan 0.000 0.445 259 R N 0.281 120.605 120.500 -0.293 0.000 2.066 259 R HA -0.119 4.221 4.340 0.000 0.000 0.232 259 R C 2.422 178.489 176.300 -0.389 0.000 1.131 259 R CA 2.010 57.733 56.100 -0.628 0.000 0.955 259 R CB -0.325 29.701 30.300 -0.457 0.000 0.851 259 R HN 0.624 nan 8.270 nan 0.000 0.432 260 S N -1.190 114.381 115.700 -0.215 0.000 2.481 260 S HA -0.050 4.420 4.470 0.000 0.000 0.231 260 S C 1.627 176.169 174.600 -0.097 0.000 0.996 260 S CA 1.251 59.365 58.200 -0.142 0.000 0.942 260 S CB -0.031 63.111 63.200 -0.097 0.000 0.768 260 S HN 0.333 nan 8.310 nan 0.000 0.520 261 T N 2.450 116.963 114.554 -0.068 0.000 2.896 261 T HA 0.223 4.573 4.350 0.000 0.000 0.263 261 T C 2.246 176.935 174.700 -0.018 0.000 1.050 261 T CA 1.005 63.116 62.100 0.018 0.000 1.140 261 T CB -0.665 68.283 68.868 0.133 0.000 0.877 261 T HN 0.595 nan 8.240 nan 0.000 0.457 262 A N 1.431 124.191 122.820 -0.100 0.000 1.940 262 A HA -0.092 4.228 4.320 0.000 0.000 0.219 262 A C 2.547 180.058 177.584 -0.121 0.000 1.176 262 A CA 1.537 53.503 52.037 -0.119 0.000 0.631 262 A CB -1.129 17.682 19.000 -0.315 0.000 0.814 262 A HN 0.363 nan 8.150 nan 0.000 0.446 263 V N 0.147 119.975 119.914 -0.142 0.000 2.255 263 V HA -0.327 3.793 4.120 0.000 0.000 0.247 263 V C 2.420 178.467 176.094 -0.079 0.000 1.051 263 V CA 2.496 64.731 62.300 -0.109 0.000 1.018 263 V CB -0.875 30.884 31.823 -0.106 0.000 0.641 263 V HN 0.583 nan 8.190 nan 0.000 0.445 264 K N -0.086 120.274 120.400 -0.066 0.000 2.063 264 K HA -0.193 4.127 4.320 0.000 0.000 0.208 264 K C 2.112 178.667 176.600 -0.074 0.000 1.048 264 K CA 1.584 57.839 56.287 -0.053 0.000 0.928 264 K CB -0.472 32.012 32.500 -0.027 0.000 0.713 264 K HN 0.262 nan 8.250 nan 0.000 0.442 265 L N 1.219 122.377 121.223 -0.109 0.000 2.093 265 L HA -0.095 4.245 4.340 0.000 0.000 0.208 265 L C 1.880 178.681 176.870 -0.115 0.000 1.085 265 L CA 1.389 56.122 54.840 -0.177 0.000 0.755 265 L CB -0.211 41.663 42.059 -0.308 0.000 0.904 265 L HN 0.134 nan 8.230 nan 0.000 0.435 266 L N -0.832 120.340 121.223 -0.084 0.000 2.046 266 L HA -0.211 4.129 4.340 0.000 0.000 0.208 266 L C 2.502 179.338 176.870 -0.058 0.000 1.077 266 L CA 1.390 56.193 54.840 -0.061 0.000 0.747 266 L CB -0.498 41.530 42.059 -0.051 0.000 0.896 266 L HN 0.327 nan 8.230 nan 0.000 0.432 267 E N -0.327 119.839 120.200 -0.058 0.000 2.085 267 E HA -0.289 4.061 4.350 0.000 0.000 0.194 267 E C 2.068 178.640 176.600 -0.047 0.000 0.994 267 E CA 1.366 57.734 56.400 -0.052 0.000 0.801 267 E CB -0.056 29.614 29.700 -0.050 0.000 0.743 267 E HN 0.472 nan 8.360 nan 0.000 0.453 268 E N 0.516 120.694 120.200 -0.037 0.000 2.072 268 E HA -0.180 4.170 4.350 0.000 0.000 0.191 268 E C 2.155 178.806 176.600 0.085 0.000 0.985 268 E CA 0.362 56.763 56.400 0.000 0.000 0.801 268 E CB 0.055 29.762 29.700 0.013 0.000 0.750 268 E HN 0.062 nan 8.360 nan 0.000 0.452 269 L N 1.603 122.846 121.223 0.033 0.000 2.042 269 L HA -0.203 4.137 4.340 0.000 0.000 0.210 269 L C 1.900 178.769 176.870 -0.002 0.000 1.076 269 L CA 1.900 56.757 54.840 0.028 0.000 0.749 269 L CB -0.235 41.795 42.059 -0.047 0.000 0.893 269 L HN -0.052 nan 8.230 nan 0.000 0.432 270 K N -0.633 119.735 120.400 -0.052 0.000 2.057 270 K HA -0.177 4.143 4.320 0.000 0.000 0.206 270 K C 2.159 178.715 176.600 -0.074 0.000 1.050 270 K CA 1.545 57.779 56.287 -0.089 0.000 0.935 270 K CB -0.146 32.304 32.500 -0.083 0.000 0.715 270 K HN 0.277 nan 8.250 nan 0.000 0.439 271 K N -0.065 120.288 120.400 -0.079 0.000 2.063 271 K HA -0.194 4.126 4.320 0.000 0.000 0.208 271 K C 1.989 178.498 176.600 -0.151 0.000 1.048 271 K CA 1.718 57.926 56.287 -0.132 0.000 0.928 271 K CB -0.176 32.209 32.500 -0.192 0.000 0.713 271 K HN 0.287 nan 8.250 nan 0.000 0.442 272 H N 0.064 119.098 119.070 -0.060 0.000 2.357 272 H HA -0.016 4.540 4.556 0.000 0.000 0.301 272 H C 1.710 177.007 175.328 -0.052 0.000 1.082 272 H CA 1.239 57.258 56.048 -0.049 0.000 1.342 272 H CB 0.092 29.824 29.762 -0.049 0.000 1.389 272 H HN 0.047 nan 8.280 nan 0.000 0.511 273 L N -0.681 120.560 121.223 0.030 0.000 2.478 273 L HA 0.103 4.443 4.340 0.000 0.000 0.223 273 L C 1.081 177.930 176.870 -0.035 0.000 1.140 273 L CA 0.462 55.280 54.840 -0.036 0.000 0.842 273 L CB -0.168 41.778 42.059 -0.187 0.000 0.953 273 L HN 0.501 nan 8.230 nan 0.000 0.452 274 G N 1.330 110.108 108.800 -0.037 0.000 2.289 274 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 274 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 274 G C 0.369 175.242 174.900 -0.045 0.000 1.089 274 G CA 0.182 45.261 45.100 -0.034 0.000 0.939 274 G HN 0.288 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.527 120.570 -0.071 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 275 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494