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 1g8t_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIDNcAVGcP TGGSSNVSIV RHAYTLNNNS TTKFANWVAY HITKDTPASG DATA SEQUENCE KTRNWKTDPA LNPADTLAPA DYTGANAALK VDRGHQAPLA SLAGVSDWES DATA SEQUENCE LNYLSNITPQ KSDLNQGAWA RLEDQERKLI DRADISSVYT VTGPLYERDM DATA SEQUENCE GKLPGTQKAH TIPSAYWKVI FINNSPAVNH YAAFLFDQNT PKGADFcQFR DATA SEQUENCE VTVDEIEKRT GLIIWAGLPD DVQASLKSKP GVLPELMGcK N 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.659 174.600 0.098 0.000 1.055 5 S CA 0.000 58.242 58.200 0.069 0.000 1.107 5 S CB 0.000 63.242 63.200 0.070 0.000 0.593 6 I N 3.380 124.020 120.570 0.117 0.000 2.406 6 I HA 0.403 4.570 4.170 -0.004 0.000 0.290 6 I C -0.927 175.300 176.117 0.183 0.000 0.999 6 I CA -0.559 60.842 61.300 0.168 0.000 1.124 6 I CB 1.790 39.900 38.000 0.183 0.000 1.289 6 I HN 0.514 nan 8.210 nan 0.000 0.441 7 D N 5.238 125.760 120.400 0.202 0.000 2.460 7 D HA 0.234 4.872 4.640 -0.004 0.000 0.232 7 D C 0.102 176.563 176.300 0.269 0.000 1.079 7 D CA -0.235 53.883 54.000 0.197 0.000 0.864 7 D CB 0.661 41.547 40.800 0.142 0.000 1.048 7 D HN 0.447 nan 8.370 nan 0.000 0.523 8 N N 1.801 120.679 118.700 0.297 0.000 2.322 8 N HA 0.075 4.812 4.740 -0.004 0.000 0.194 8 N C 0.587 176.330 175.510 0.387 0.000 1.126 8 N CA -0.084 53.190 53.050 0.373 0.000 0.845 8 N CB 0.521 39.239 38.487 0.383 0.000 0.976 8 N HN 0.359 nan 8.380 nan 0.000 0.475 9 c N -1.487 117.260 118.600 0.246 0.000 3.294 9 c HA 0.522 5.089 4.570 -0.004 0.000 0.441 9 c C 1.852 175.861 174.090 -0.136 0.000 1.364 9 c CA 0.234 56.647 56.329 0.139 0.000 2.059 9 c CB -0.191 42.394 42.510 0.125 0.000 2.925 9 c HN 0.467 nan 8.230 nan 0.000 0.633 10 A N 0.777 123.453 122.820 -0.241 0.000 2.617 10 A HA -0.285 4.032 4.320 -0.004 0.000 0.236 10 A C 1.141 178.599 177.584 -0.211 0.000 0.514 10 A CA 2.341 54.158 52.037 -0.367 0.000 1.126 10 A CB -2.157 16.312 19.000 -0.885 0.000 1.393 10 A HN 1.492 nan 8.150 nan 0.000 0.693 11 V N -3.762 116.048 119.914 -0.173 0.000 2.988 11 V HA 0.651 4.769 4.120 -0.004 0.000 0.356 11 V C 0.851 176.908 176.094 -0.062 0.000 1.380 11 V CA 0.484 62.676 62.300 -0.179 0.000 1.184 11 V CB -0.457 31.133 31.823 -0.389 0.000 1.204 11 V HN 2.566 nan 8.190 nan 0.000 0.530 12 G N -0.238 108.551 108.800 -0.018 0.000 3.338 12 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.686 12 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.686 12 G C -0.295 174.613 174.900 0.013 0.000 1.053 12 G CA -0.476 44.629 45.100 0.009 0.000 0.852 12 G HN 0.684 nan 8.290 nan 0.000 0.545 13 c N 3.944 122.545 118.600 0.001 0.000 2.700 13 c HA 0.487 5.054 4.570 -0.004 0.000 0.397 13 c C -0.895 173.025 174.090 -0.284 0.000 1.301 13 c CA -0.459 55.786 56.329 -0.139 0.000 2.219 13 c CB 0.331 42.843 42.510 0.004 0.000 2.699 13 c HN 0.751 nan 8.230 nan 0.000 0.669 14 P HA 0.183 nan 4.420 nan 0.000 0.269 14 P C -0.085 177.069 177.300 -0.245 0.000 1.209 14 P CA 0.298 63.052 63.100 -0.577 0.000 0.776 14 P CB 0.343 31.412 31.700 -1.051 0.000 0.876 15 T N -1.788 112.712 114.554 -0.090 0.000 2.936 15 T HA 0.571 4.919 4.350 -0.004 0.000 0.282 15 T C 0.950 175.701 174.700 0.085 0.000 1.003 15 T CA 0.014 62.143 62.100 0.049 0.000 1.005 15 T CB 1.153 70.041 68.868 0.032 0.000 1.097 15 T HN 0.723 nan 8.240 nan 0.000 0.532 16 G N -0.215 108.670 108.800 0.141 0.000 2.176 16 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.232 16 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.232 16 G C 0.505 175.536 174.900 0.218 0.000 0.986 16 G CA -0.047 45.135 45.100 0.137 0.000 0.643 16 G HN 1.290 nan 8.290 nan 0.000 0.522 17 G N 0.428 109.436 108.800 0.347 0.000 2.544 17 G HA2 0.512 4.470 3.960 -0.004 0.000 0.242 17 G HA3 0.512 4.470 3.960 -0.004 0.000 0.242 17 G C 1.281 176.289 174.900 0.181 0.000 1.247 17 G CA 0.977 46.279 45.100 0.337 0.000 0.840 17 G HN 1.351 nan 8.290 nan 0.000 0.578 18 S N 0.026 115.801 115.700 0.125 0.000 2.447 18 S HA 0.026 4.494 4.470 -0.004 0.000 0.233 18 S C 1.173 175.805 174.600 0.052 0.000 1.006 18 S CA 0.641 58.885 58.200 0.073 0.000 0.957 18 S CB 0.038 63.266 63.200 0.046 0.000 0.773 18 S HN 0.341 nan 8.310 nan 0.000 0.507 19 S N 2.344 118.072 115.700 0.046 0.000 2.508 19 S HA 0.405 4.873 4.470 -0.004 0.000 0.284 19 S C 0.534 175.173 174.600 0.065 0.000 1.192 19 S CA -0.808 57.412 58.200 0.033 0.000 1.070 19 S CB 1.185 64.383 63.200 -0.002 0.000 1.004 19 S HN 0.356 nan 8.310 nan 0.000 0.493 20 N N 1.017 119.752 118.700 0.059 0.000 2.463 20 N HA 0.037 4.775 4.740 -0.004 0.000 0.181 20 N C -0.094 175.465 175.510 0.082 0.000 1.078 20 N CA 0.457 53.553 53.050 0.076 0.000 0.902 20 N CB 0.217 38.740 38.487 0.060 0.000 0.970 20 N HN 0.265 nan 8.380 nan 0.000 0.451 21 V N 0.458 120.411 119.914 0.064 0.000 2.628 21 V HA 0.349 4.467 4.120 -0.004 0.000 0.306 21 V C 0.010 176.135 176.094 0.052 0.000 1.045 21 V CA -0.682 61.658 62.300 0.067 0.000 0.905 21 V CB 2.151 34.005 31.823 0.051 0.000 0.997 21 V HN -0.093 nan 8.190 nan 0.000 0.436 22 S N 3.697 119.442 115.700 0.074 0.000 2.578 22 S HA 0.667 5.134 4.470 -0.004 0.000 0.301 22 S C -0.334 174.306 174.600 0.066 0.000 1.091 22 S CA -0.507 57.713 58.200 0.033 0.000 1.032 22 S CB 1.507 64.761 63.200 0.090 0.000 1.064 22 S HN 0.520 nan 8.310 nan 0.000 0.508 23 I N 2.333 122.939 120.570 0.060 0.000 2.416 23 I HA 0.254 4.422 4.170 -0.004 0.000 0.288 23 I C -0.761 175.442 176.117 0.144 0.000 1.051 23 I CA -0.400 60.964 61.300 0.106 0.000 1.375 23 I CB 0.883 38.968 38.000 0.142 0.000 1.407 23 I HN 0.182 nan 8.210 nan 0.000 0.516 24 V N 7.711 127.694 119.914 0.115 0.000 2.378 24 V HA 0.489 4.606 4.120 -0.004 0.000 0.288 24 V C 0.096 176.217 176.094 0.045 0.000 1.016 24 V CA -0.557 61.814 62.300 0.117 0.000 0.840 24 V CB 1.363 33.261 31.823 0.124 0.000 0.994 24 V HN 0.732 nan 8.190 nan 0.000 0.431 25 R N 1.392 121.886 120.500 -0.011 0.000 2.888 25 R HA 0.507 4.845 4.340 -0.004 0.000 0.264 25 R C 0.756 177.062 176.300 0.010 0.000 1.045 25 R CA -0.867 55.175 56.100 -0.097 0.000 0.962 25 R CB 1.734 31.820 30.300 -0.358 0.000 1.210 25 R HN 0.732 nan 8.270 nan 0.000 0.479 26 H N 0.024 119.042 119.070 -0.086 0.000 2.387 26 H HA -0.111 4.443 4.556 -0.004 0.000 0.299 26 H C 1.731 177.031 175.328 -0.047 0.000 1.090 26 H CA 1.345 57.373 56.048 -0.033 0.000 1.332 26 H CB 0.355 30.103 29.762 -0.024 0.000 1.386 26 H HN 0.674 nan 8.280 nan 0.000 0.516 27 A N 0.391 123.177 122.820 -0.056 0.000 1.969 27 A HA -0.040 4.278 4.320 -0.004 0.000 0.218 27 A C 0.062 177.686 177.584 0.066 0.000 1.169 27 A CA 1.352 53.342 52.037 -0.077 0.000 0.635 27 A CB -0.145 18.729 19.000 -0.210 0.000 0.810 27 A HN 0.584 nan 8.150 nan 0.000 0.445 28 Y N -5.232 115.185 120.300 0.195 0.000 2.810 28 Y HA 0.553 5.100 4.550 -0.004 0.000 0.355 28 Y C -0.888 175.164 175.900 0.253 0.000 1.211 28 Y CA -1.290 56.970 58.100 0.265 0.000 1.112 28 Y CB 0.044 38.657 38.460 0.256 0.000 1.383 28 Y HN -0.208 nan 8.280 nan 0.000 0.458 29 T N 3.318 118.223 114.554 0.585 0.000 2.807 29 T HA 0.729 5.077 4.350 -0.004 0.000 0.279 29 T C -1.169 173.805 174.700 0.457 0.000 0.993 29 T CA -0.552 61.844 62.100 0.494 0.000 0.970 29 T CB 1.090 70.255 68.868 0.495 0.000 0.950 29 T HN 0.883 nan 8.240 nan 0.000 0.441 30 L N 1.118 122.452 121.223 0.186 0.000 2.393 30 L HA 0.751 5.089 4.340 -0.004 0.000 0.260 30 L C -0.893 175.684 176.870 -0.489 0.000 1.002 30 L CA -0.818 53.916 54.840 -0.177 0.000 0.818 30 L CB 2.003 44.026 42.059 -0.060 0.000 1.369 30 L HN 0.460 nan 8.230 nan 0.000 0.412 31 N N 1.941 120.111 118.700 -0.883 0.000 2.483 31 N HA 0.303 5.040 4.740 -0.004 0.000 0.267 31 N C -1.326 173.971 175.510 -0.355 0.000 0.998 31 N CA -0.291 52.332 53.050 -0.711 0.000 0.918 31 N CB 1.267 39.025 38.487 -1.216 0.000 1.215 31 N HN 0.904 nan 8.380 nan 0.000 0.500 32 N N 2.175 120.774 118.700 -0.168 0.000 2.483 32 N HA 0.150 4.888 4.740 -0.004 0.000 0.269 32 N C -0.808 174.673 175.510 -0.048 0.000 1.209 32 N CA -0.165 52.838 53.050 -0.078 0.000 0.969 32 N CB 0.641 39.101 38.487 -0.045 0.000 1.173 32 N HN 0.471 nan 8.380 nan 0.000 0.475 33 N N 0.259 118.944 118.700 -0.024 0.000 2.483 33 N HA 0.099 4.837 4.740 -0.004 0.000 0.267 33 N C -0.044 175.421 175.510 -0.074 0.000 0.998 33 N CA -0.294 52.739 53.050 -0.029 0.000 0.918 33 N CB 0.886 39.375 38.487 0.003 0.000 1.215 33 N HN 0.617 nan 8.380 nan 0.000 0.500 34 S N 1.596 117.255 115.700 -0.068 0.000 2.515 34 S HA -0.056 4.412 4.470 -0.004 0.000 0.231 34 S C 1.295 175.834 174.600 -0.102 0.000 0.987 34 S CA 0.894 59.044 58.200 -0.083 0.000 0.936 34 S CB 0.002 63.167 63.200 -0.057 0.000 0.766 34 S HN 0.501 nan 8.310 nan 0.000 0.528 35 T N 2.661 117.152 114.554 -0.104 0.000 2.781 35 T HA -0.031 4.316 4.350 -0.004 0.000 0.252 35 T C 2.313 176.916 174.700 -0.162 0.000 1.039 35 T CA 1.779 63.809 62.100 -0.117 0.000 1.147 35 T CB -0.877 67.927 68.868 -0.106 0.000 0.865 35 T HN 0.801 nan 8.240 nan 0.000 0.423 36 T N -0.180 114.253 114.554 -0.202 0.000 2.951 36 T HA -0.006 4.341 4.350 -0.004 0.000 0.268 36 T C 0.961 175.427 174.700 -0.390 0.000 1.073 36 T CA 0.844 62.802 62.100 -0.237 0.000 1.134 36 T CB -0.160 68.530 68.868 -0.296 0.000 0.884 36 T HN 0.236 nan 8.240 nan 0.000 0.479 37 K N -0.175 119.973 120.400 -0.420 0.000 3.509 37 K HA -0.108 4.209 4.320 -0.004 0.000 0.302 37 K C -0.698 175.424 176.600 -0.797 0.000 1.355 37 K CA 0.664 56.584 56.287 -0.612 0.000 0.953 37 K CB -2.370 29.712 32.500 -0.697 0.000 1.321 37 K HN 0.550 nan 8.250 nan 0.000 0.461 38 F N 0.505 120.492 119.950 0.062 0.000 2.579 38 F HA 0.663 5.188 4.527 -0.004 0.000 0.324 38 F C 0.798 176.646 175.800 0.081 0.000 1.058 38 F CA -1.108 56.949 58.000 0.095 0.000 0.944 38 F CB 1.058 40.165 39.000 0.177 0.000 1.245 38 F HN -0.022 nan 8.300 nan 0.000 0.477 39 A N 1.334 124.302 122.820 0.246 0.000 2.477 39 A HA 0.228 4.546 4.320 -0.004 0.000 0.246 39 A C 0.700 178.385 177.584 0.167 0.000 1.078 39 A CA -0.263 51.835 52.037 0.102 0.000 0.770 39 A CB -0.201 18.809 19.000 0.015 0.000 1.011 39 A HN 0.976 nan 8.150 nan 0.000 0.494 40 N N 1.162 119.929 118.700 0.111 0.000 2.188 40 N HA 0.010 4.747 4.740 -0.004 0.000 0.184 40 N C 0.118 175.894 175.510 0.445 0.000 1.018 40 N CA 1.763 54.978 53.050 0.275 0.000 0.858 40 N CB 0.030 38.655 38.487 0.231 0.000 0.989 40 N HN 0.854 nan 8.380 nan 0.000 0.426 41 W N -1.687 119.761 121.300 0.247 0.000 3.275 41 W HA 0.588 5.245 4.660 -0.004 0.000 0.306 41 W C -2.220 174.402 176.519 0.171 0.000 1.259 41 W CA -0.846 56.640 57.345 0.236 0.000 1.194 41 W CB 0.517 30.211 29.460 0.390 0.000 1.375 41 W HN -0.474 nan 8.180 nan 0.000 0.564 42 V N 1.880 122.098 119.914 0.506 0.000 2.569 42 V HA 0.716 4.833 4.120 -0.004 0.000 0.301 42 V C -0.148 176.293 176.094 0.578 0.000 1.044 42 V CA -0.669 61.884 62.300 0.422 0.000 0.874 42 V CB 0.974 32.895 31.823 0.164 0.000 1.002 42 V HN 0.801 nan 8.190 nan 0.000 0.424 43 A N 4.995 128.219 122.820 0.673 0.000 2.330 43 A HA 1.025 5.343 4.320 -0.004 0.000 0.327 43 A C -1.106 176.790 177.584 0.519 0.000 1.155 43 A CA -0.510 51.819 52.037 0.487 0.000 0.803 43 A CB 1.278 20.565 19.000 0.478 0.000 1.208 43 A HN 1.324 nan 8.150 nan 0.000 0.477 44 Y N -1.133 119.360 120.300 0.322 0.000 2.670 44 Y HA 0.711 5.258 4.550 -0.004 0.000 0.334 44 Y C -0.727 175.293 175.900 0.201 0.000 1.185 44 Y CA -1.008 57.254 58.100 0.271 0.000 1.053 44 Y CB 1.230 39.831 38.460 0.235 0.000 1.298 44 Y HN 0.768 nan 8.280 nan 0.000 0.459 45 H N 2.443 121.621 119.070 0.180 0.000 3.092 45 H HA 0.534 5.087 4.556 -0.004 0.000 0.308 45 H C -1.596 173.660 175.328 -0.120 0.000 1.047 45 H CA -0.799 55.135 56.048 -0.191 0.000 1.466 45 H CB 0.826 30.444 29.762 -0.240 0.000 1.597 45 H HN 0.750 nan 8.280 nan 0.000 0.512 46 I N 5.117 125.656 120.570 -0.051 0.000 2.441 46 I HA 0.124 4.291 4.170 -0.004 0.000 0.287 46 I C 0.728 176.678 176.117 -0.280 0.000 1.049 46 I CA 0.050 61.273 61.300 -0.129 0.000 1.381 46 I CB 1.443 39.430 38.000 -0.021 0.000 1.409 46 I HN 0.589 nan 8.210 nan 0.000 0.523 47 T N 1.226 115.596 114.554 -0.307 0.000 2.831 47 T HA 0.376 4.723 4.350 -0.004 0.000 0.287 47 T C 0.653 175.256 174.700 -0.163 0.000 1.070 47 T CA -0.966 60.978 62.100 -0.259 0.000 1.010 47 T CB 1.670 70.337 68.868 -0.335 0.000 1.264 47 T HN 0.490 nan 8.240 nan 0.000 0.532 48 K N 0.036 120.364 120.400 -0.119 0.000 2.211 48 K HA -0.084 4.234 4.320 -0.004 0.000 0.204 48 K C 0.899 177.438 176.600 -0.103 0.000 1.047 48 K CA 1.457 57.689 56.287 -0.092 0.000 0.935 48 K CB -0.121 32.340 32.500 -0.065 0.000 0.728 48 K HN 0.519 nan 8.250 nan 0.000 0.452 49 D N -0.388 119.939 120.400 -0.122 0.000 2.340 49 D HA -0.052 4.585 4.640 -0.004 0.000 0.220 49 D C 1.698 177.916 176.300 -0.137 0.000 1.039 49 D CA 0.963 54.892 54.000 -0.119 0.000 0.866 49 D CB 0.381 41.110 40.800 -0.118 0.000 0.913 49 D HN 0.339 nan 8.370 nan 0.000 0.523 50 T N -2.435 112.026 114.554 -0.154 0.000 3.031 50 T HA 0.131 4.479 4.350 -0.004 0.000 0.254 50 T C -2.104 172.512 174.700 -0.140 0.000 1.060 50 T CA -0.361 61.648 62.100 -0.152 0.000 1.135 50 T CB -0.682 68.086 68.868 -0.166 0.000 0.896 50 T HN -0.074 nan 8.240 nan 0.000 0.472 51 P HA 0.519 nan 4.420 nan 0.000 0.271 51 P C -1.010 176.195 177.300 -0.159 0.000 1.218 51 P CA -0.022 62.994 63.100 -0.140 0.000 0.780 51 P CB 0.794 32.422 31.700 -0.121 0.000 0.901 52 A N 1.521 124.227 122.820 -0.190 0.000 2.491 52 A HA 0.527 4.844 4.320 -0.004 0.000 0.293 52 A C -0.430 177.014 177.584 -0.234 0.000 1.047 52 A CA -0.426 51.476 52.037 -0.225 0.000 0.735 52 A CB 1.026 19.844 19.000 -0.304 0.000 1.281 52 A HN 0.361 nan 8.150 nan 0.000 0.398 53 S N 0.969 116.550 115.700 -0.197 0.000 2.610 53 S HA 0.590 5.057 4.470 -0.004 0.000 0.273 53 S C 1.289 175.772 174.600 -0.196 0.000 1.274 53 S CA 1.136 59.230 58.200 -0.177 0.000 1.023 53 S CB 0.859 63.979 63.200 -0.132 0.000 0.962 53 S HN 2.596 nan 8.310 nan 0.000 0.523 54 G N 2.497 111.193 108.800 -0.173 0.000 2.148 54 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.254 54 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.254 54 G C 0.000 174.784 174.900 -0.194 0.000 0.981 54 G CA 0.054 45.061 45.100 -0.156 0.000 0.670 54 G HN 0.621 nan 8.290 nan 0.000 0.528 55 K N 1.230 121.465 120.400 -0.274 0.000 2.219 55 K HA 0.422 4.739 4.320 -0.004 0.000 0.258 55 K C 1.283 177.790 176.600 -0.155 0.000 1.008 55 K CA 0.582 56.656 56.287 -0.355 0.000 0.928 55 K CB 0.568 32.659 32.500 -0.682 0.000 0.983 55 K HN 0.546 nan 8.250 nan 0.000 0.484 56 T N -0.911 113.619 114.554 -0.041 0.000 2.847 56 T HA 0.391 4.739 4.350 -0.004 0.000 0.279 56 T C 0.231 174.918 174.700 -0.022 0.000 0.984 56 T CA -0.806 61.285 62.100 -0.014 0.000 0.988 56 T CB 0.802 69.679 68.868 0.014 0.000 1.040 56 T HN 0.447 nan 8.240 nan 0.000 0.528 57 R N 1.816 122.179 120.500 -0.228 0.000 2.477 57 R HA 0.305 4.643 4.340 -0.004 0.000 0.285 57 R C -0.681 175.132 176.300 -0.812 0.000 1.415 57 R CA -0.631 55.109 56.100 -0.601 0.000 1.446 57 R CB 0.235 30.041 30.300 -0.823 0.000 1.110 57 R HN 0.493 nan 8.270 nan 0.000 0.590 58 N N 2.335 120.757 118.700 -0.464 0.000 2.602 58 N HA 0.048 4.785 4.740 -0.004 0.000 0.238 58 N C -0.630 174.738 175.510 -0.237 0.000 1.084 58 N CA -0.174 52.677 53.050 -0.331 0.000 0.952 58 N CB 0.430 38.832 38.487 -0.142 0.000 1.244 58 N HN 0.276 nan 8.380 nan 0.000 0.512 59 W N 2.248 123.565 121.300 0.028 0.000 2.257 59 W HA 0.104 4.762 4.660 -0.003 0.000 0.337 59 W C 0.854 177.399 176.519 0.045 0.000 1.321 59 W CA -0.370 56.986 57.345 0.020 0.000 1.267 59 W CB 0.597 30.030 29.460 -0.045 0.000 1.187 59 W HN 0.023 nan 8.180 nan 0.000 0.565 60 K N 1.402 121.991 120.400 0.315 0.000 2.546 60 K HA 0.258 4.575 4.320 -0.004 0.000 0.264 60 K C -0.654 175.994 176.600 0.080 0.000 0.937 60 K CA -1.006 55.374 56.287 0.156 0.000 0.833 60 K CB 2.044 34.615 32.500 0.118 0.000 1.378 60 K HN 0.199 nan 8.250 nan 0.000 0.432 61 T N 1.496 116.044 114.554 -0.010 0.000 2.928 61 T HA -0.065 4.282 4.350 -0.004 0.000 0.305 61 T C -0.081 174.471 174.700 -0.247 0.000 1.035 61 T CA 0.236 62.296 62.100 -0.067 0.000 1.145 61 T CB 0.213 69.043 68.868 -0.063 0.000 0.963 61 T HN 0.391 nan 8.240 nan 0.000 0.545 62 D N 4.090 124.365 120.400 -0.208 0.000 2.358 62 D HA 0.060 4.698 4.640 -0.004 0.000 0.258 62 D C -1.023 175.104 176.300 -0.288 0.000 1.223 62 D CA -2.052 51.731 54.000 -0.363 0.000 0.886 62 D CB 1.256 42.038 40.800 -0.031 0.000 1.120 62 D HN 0.215 nan 8.370 nan 0.000 0.482 63 P HA -0.037 nan 4.420 nan 0.000 0.230 63 P C 0.697 177.939 177.300 -0.096 0.000 1.158 63 P CA 0.370 63.352 63.100 -0.196 0.000 0.769 63 P CB 0.285 31.868 31.700 -0.195 0.000 0.807 64 A N -0.733 122.051 122.820 -0.061 0.000 2.169 64 A HA 0.174 4.492 4.320 -0.004 0.000 0.212 64 A C 1.242 178.822 177.584 -0.007 0.000 1.153 64 A CA 0.263 52.297 52.037 -0.006 0.000 0.756 64 A CB -0.544 18.483 19.000 0.044 0.000 0.813 64 A HN 0.156 nan 8.150 nan 0.000 0.471 65 L N -0.370 120.839 121.223 -0.023 0.000 2.332 65 L HA 0.306 4.643 4.340 -0.004 0.000 0.269 65 L C 0.227 177.077 176.870 -0.033 0.000 1.016 65 L CA -1.038 53.789 54.840 -0.021 0.000 0.809 65 L CB 0.733 42.780 42.059 -0.020 0.000 1.280 65 L HN 0.191 nan 8.230 nan 0.000 0.447 66 N N 2.335 121.017 118.700 -0.030 0.000 2.492 66 N HA 0.060 4.797 4.740 -0.004 0.000 0.262 66 N C -1.801 173.683 175.510 -0.043 0.000 1.202 66 N CA -1.167 51.862 53.050 -0.034 0.000 0.926 66 N CB 1.515 39.984 38.487 -0.030 0.000 1.078 66 N HN 0.325 nan 8.380 nan 0.000 0.454 67 P HA -0.078 nan 4.420 nan 0.000 0.222 67 P C 0.609 177.877 177.300 -0.052 0.000 1.147 67 P CA 0.872 63.942 63.100 -0.049 0.000 0.790 67 P CB 0.083 31.757 31.700 -0.044 0.000 0.780 68 A N -0.072 122.719 122.820 -0.049 0.000 2.168 68 A HA -0.092 4.226 4.320 -0.004 0.000 0.215 68 A C 1.431 178.975 177.584 -0.067 0.000 1.152 68 A CA 1.255 53.260 52.037 -0.053 0.000 0.716 68 A CB -0.698 18.276 19.000 -0.043 0.000 0.794 68 A HN 0.051 nan 8.150 nan 0.000 0.465 69 D N -1.309 119.050 120.400 -0.068 0.000 2.395 69 D HA 0.180 4.818 4.640 -0.004 0.000 0.213 69 D C 0.275 176.511 176.300 -0.105 0.000 1.110 69 D CA 0.580 54.532 54.000 -0.080 0.000 0.835 69 D CB 0.679 41.444 40.800 -0.059 0.000 0.965 69 D HN 0.288 nan 8.370 nan 0.000 0.505 70 T N -0.762 113.727 114.554 -0.109 0.000 2.762 70 T HA 0.485 4.832 4.350 -0.004 0.000 0.301 70 T C -1.214 173.413 174.700 -0.121 0.000 1.299 70 T CA -0.637 61.390 62.100 -0.121 0.000 1.005 70 T CB 0.837 69.668 68.868 -0.061 0.000 1.377 70 T HN -0.196 nan 8.240 nan 0.000 0.504 71 L N 1.610 122.771 121.223 -0.103 0.000 2.439 71 L HA 0.802 5.140 4.340 -0.004 0.000 0.259 71 L C 0.517 177.390 176.870 0.006 0.000 1.129 71 L CA -0.982 53.818 54.840 -0.066 0.000 0.803 71 L CB 1.085 43.126 42.059 -0.031 0.000 1.161 71 L HN 0.811 nan 8.230 nan 0.000 0.462 72 A N 1.160 123.986 122.820 0.011 0.000 2.354 72 A HA 0.632 4.949 4.320 -0.004 0.000 0.321 72 A C -2.160 175.484 177.584 0.100 0.000 1.125 72 A CA -1.523 50.539 52.037 0.041 0.000 0.799 72 A CB 1.207 20.211 19.000 0.007 0.000 1.293 72 A HN 0.504 nan 8.150 nan 0.000 0.452 73 P HA -0.190 nan 4.420 nan 0.000 0.216 73 P C 1.601 178.979 177.300 0.130 0.000 1.150 73 P CA 2.485 65.676 63.100 0.152 0.000 0.843 73 P CB 0.140 31.935 31.700 0.159 0.000 0.787 74 A N -0.134 122.730 122.820 0.073 0.000 2.024 74 A HA -0.229 4.089 4.320 -0.004 0.000 0.220 74 A C 1.864 179.455 177.584 0.013 0.000 1.164 74 A CA 1.924 53.986 52.037 0.041 0.000 0.643 74 A CB -1.319 17.691 19.000 0.016 0.000 0.806 74 A HN 0.129 nan 8.150 nan 0.000 0.451 75 D N -1.643 118.746 120.400 -0.017 0.000 2.310 75 D HA -0.100 4.537 4.640 -0.004 0.000 0.212 75 D C 0.870 177.021 176.300 -0.249 0.000 0.965 75 D CA 0.971 54.881 54.000 -0.151 0.000 0.879 75 D CB -0.235 40.426 40.800 -0.231 0.000 0.921 75 D HN 0.676 nan 8.370 nan 0.000 0.510 76 Y N 0.653 120.896 120.300 -0.095 0.000 2.490 76 Y HA 0.063 4.611 4.550 -0.004 0.000 0.281 76 Y C 0.925 176.779 175.900 -0.076 0.000 1.174 76 Y CA 0.179 58.213 58.100 -0.109 0.000 1.295 76 Y CB 0.057 38.412 38.460 -0.175 0.000 1.062 76 Y HN -0.279 nan 8.280 nan 0.000 0.522 77 T N 0.322 114.902 114.554 0.044 0.000 2.902 77 T HA 0.257 4.605 4.350 -0.004 0.000 0.301 77 T C 1.278 175.986 174.700 0.012 0.000 1.012 77 T CA 1.233 63.352 62.100 0.032 0.000 1.151 77 T CB 0.242 69.122 68.868 0.019 0.000 0.946 77 T HN 0.677 nan 8.240 nan 0.000 0.542 78 G N 2.299 111.111 108.800 0.020 0.000 2.205 78 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.261 78 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.261 78 G C 1.190 176.096 174.900 0.010 0.000 0.980 78 G CA 0.389 45.495 45.100 0.012 0.000 0.632 78 G HN 1.019 nan 8.290 nan 0.000 0.533 79 A N 0.468 123.298 122.820 0.016 0.000 1.898 79 A HA 0.035 4.353 4.320 -0.004 0.000 0.216 79 A C 1.974 179.568 177.584 0.018 0.000 1.181 79 A CA 2.310 54.355 52.037 0.013 0.000 0.620 79 A CB -0.545 18.471 19.000 0.026 0.000 0.819 79 A HN 0.759 nan 8.150 nan 0.000 0.442 80 N N 0.145 118.857 118.700 0.020 0.000 2.120 80 N HA -0.087 4.650 4.740 -0.004 0.000 0.188 80 N C 1.734 177.248 175.510 0.005 0.000 1.024 80 N CA 1.889 54.943 53.050 0.006 0.000 0.852 80 N CB -0.314 38.174 38.487 0.002 0.000 1.003 80 N HN 0.348 nan 8.380 nan 0.000 0.424 81 A N -0.061 122.764 122.820 0.009 0.000 1.898 81 A HA 0.100 4.417 4.320 -0.004 0.000 0.216 81 A C 2.253 179.841 177.584 0.007 0.000 1.181 81 A CA 1.800 53.841 52.037 0.008 0.000 0.620 81 A CB -1.042 17.964 19.000 0.009 0.000 0.819 81 A HN 0.453 nan 8.150 nan 0.000 0.442 82 A N -1.106 121.718 122.820 0.007 0.000 1.935 82 A HA 0.319 4.637 4.320 -0.004 0.000 0.214 82 A C 1.845 179.433 177.584 0.007 0.000 1.178 82 A CA 1.221 53.263 52.037 0.007 0.000 0.640 82 A CB -0.202 18.802 19.000 0.007 0.000 0.825 82 A HN 0.432 nan 8.150 nan 0.000 0.447 83 L N -2.610 118.616 121.223 0.006 0.000 2.817 83 L HA 0.285 4.622 4.340 -0.004 0.000 0.248 83 L C 0.731 177.601 176.870 -0.000 0.000 1.133 83 L CA 0.072 54.915 54.840 0.005 0.000 0.935 83 L CB 0.285 42.348 42.059 0.007 0.000 1.266 83 L HN 0.320 nan 8.230 nan 0.000 0.535 84 K N 1.894 122.293 120.400 -0.002 0.000 3.150 84 K HA -0.161 4.157 4.320 -0.004 0.000 0.267 84 K C -0.445 176.142 176.600 -0.021 0.000 1.028 84 K CA 0.479 56.761 56.287 -0.009 0.000 0.753 84 K CB -0.959 31.537 32.500 -0.006 0.000 1.288 84 K HN 0.282 nan 8.250 nan 0.000 0.473 85 V N -1.938 117.963 119.914 -0.022 0.000 2.769 85 V HA 0.694 4.811 4.120 -0.004 0.000 0.312 85 V C 0.108 176.168 176.094 -0.058 0.000 1.058 85 V CA -0.895 61.380 62.300 -0.042 0.000 0.952 85 V CB 2.059 33.868 31.823 -0.023 0.000 1.019 85 V HN 0.096 nan 8.190 nan 0.000 0.445 86 D N 1.146 121.479 120.400 -0.112 0.000 2.384 86 D HA 0.468 5.106 4.640 -0.004 0.000 0.250 86 D C -0.249 175.876 176.300 -0.293 0.000 1.029 86 D CA -0.669 53.229 54.000 -0.170 0.000 0.990 86 D CB 1.478 42.184 40.800 -0.157 0.000 1.175 86 D HN 0.560 nan 8.370 nan 0.000 0.532 87 R N 0.292 120.479 120.500 -0.523 0.000 2.441 87 R HA 0.422 4.760 4.340 -0.004 0.000 0.300 87 R C 0.444 176.346 176.300 -0.663 0.000 1.284 87 R CA -0.261 55.299 56.100 -0.900 0.000 1.069 87 R CB 0.092 29.396 30.300 -1.659 0.000 1.087 87 R HN 0.266 nan 8.270 nan 0.000 0.519 88 G N 1.920 110.428 108.800 -0.487 0.000 2.325 88 G HA2 0.152 4.110 3.960 -0.004 0.000 0.298 88 G HA3 0.152 4.110 3.960 -0.004 0.000 0.298 88 G C -0.671 174.019 174.900 -0.350 0.000 1.134 88 G CA -0.543 44.325 45.100 -0.387 0.000 0.876 88 G HN 0.585 nan 8.290 nan 0.000 0.452 89 H N 1.077 120.076 119.070 -0.117 0.000 2.815 89 H HA 0.090 4.643 4.556 -0.004 0.000 0.350 89 H C 1.356 176.653 175.328 -0.052 0.000 1.080 89 H CA 0.217 56.238 56.048 -0.045 0.000 1.433 89 H CB 1.587 31.360 29.762 0.019 0.000 1.432 89 H HN 0.557 nan 8.280 nan 0.000 0.592 90 Q N 1.828 121.671 119.800 0.072 0.000 2.019 90 Q HA 0.178 4.515 4.340 -0.004 0.000 0.195 90 Q C 0.557 176.631 176.000 0.123 0.000 0.981 90 Q CA 0.595 56.455 55.803 0.095 0.000 0.832 90 Q CB 0.088 28.844 28.738 0.031 0.000 0.902 90 Q HN 0.702 nan 8.270 nan 0.000 0.461 91 A N 3.764 126.575 122.820 -0.015 0.000 2.454 91 A HA 0.240 4.558 4.320 -0.004 0.000 0.260 91 A C -2.193 175.234 177.584 -0.261 0.000 1.106 91 A CA -1.146 50.715 52.037 -0.292 0.000 0.780 91 A CB -0.207 18.682 19.000 -0.185 0.000 1.044 91 A HN 0.089 nan 8.150 nan 0.000 0.498 92 P HA 0.327 nan 4.420 nan 0.000 0.281 92 P C 1.246 178.344 177.300 -0.336 0.000 1.252 92 P CA -0.060 62.860 63.100 -0.300 0.000 0.778 92 P CB 1.047 32.583 31.700 -0.273 0.000 0.895 93 L N 4.230 125.177 121.223 -0.459 0.000 1.994 93 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 93 L C 2.583 179.302 176.870 -0.252 0.000 1.071 93 L CA 2.986 57.611 54.840 -0.357 0.000 0.745 93 L CB -2.431 nan 42.059 nan 0.000 0.892 93 L HN 0.522 nan 8.230 nan 0.000 0.431 94 A N -1.515 121.156 122.820 -0.249 0.000 2.119 94 A HA -0.001 4.316 4.320 -0.004 0.000 0.217 94 A C 2.538 180.011 177.584 -0.185 0.000 1.153 94 A CA 1.520 53.434 52.037 -0.206 0.000 0.692 94 A CB -0.577 18.317 19.000 -0.178 0.000 0.799 94 A HN 0.650 nan 8.150 nan 0.000 0.458 95 S N -0.892 114.695 115.700 -0.189 0.000 2.496 95 S HA 0.205 4.672 4.470 -0.004 0.000 0.224 95 S C 1.174 175.687 174.600 -0.147 0.000 0.996 95 S CA 0.726 58.831 58.200 -0.158 0.000 0.927 95 S CB -0.020 63.087 63.200 -0.154 0.000 0.774 95 S HN 0.516 nan 8.310 nan 0.000 0.524 96 L N -0.350 120.781 121.223 -0.154 0.000 3.174 96 L HA 0.405 4.743 4.340 -0.004 0.000 0.283 96 L C 1.637 178.460 176.870 -0.080 0.000 1.187 96 L CA 0.130 54.904 54.840 -0.110 0.000 1.018 96 L CB 0.110 42.112 42.059 -0.095 0.000 1.433 96 L HN 0.186 nan 8.230 nan 0.000 0.593 97 A N 0.268 123.013 122.820 -0.124 0.000 2.259 97 A HA 0.214 4.532 4.320 -0.004 0.000 0.208 97 A C 1.995 179.441 177.584 -0.231 0.000 1.201 97 A CA 0.866 52.824 52.037 -0.131 0.000 0.824 97 A CB -0.662 18.148 19.000 -0.318 0.000 0.838 97 A HN 0.347 nan 8.150 nan 0.000 0.485 98 G N -0.061 108.637 108.800 -0.170 0.000 2.650 98 G HA2 0.211 4.168 3.960 -0.004 0.000 0.214 98 G HA3 0.211 4.168 3.960 -0.004 0.000 0.214 98 G C 0.874 175.737 174.900 -0.062 0.000 1.136 98 G CA 0.807 45.821 45.100 -0.144 0.000 0.789 98 G HN 0.771 nan 8.290 nan 0.000 0.536 99 V N -1.388 118.514 119.914 -0.020 0.000 3.319 99 V HA 0.496 4.613 4.120 -0.004 0.000 0.303 99 V C 1.646 177.829 176.094 0.148 0.000 1.094 99 V CA 0.475 62.778 62.300 0.004 0.000 1.106 99 V CB 1.301 33.102 31.823 -0.037 0.000 1.099 99 V HN 0.102 nan 8.190 nan 0.000 0.476 100 S N 0.800 116.616 115.700 0.193 0.000 2.481 100 S HA -0.083 4.384 4.470 -0.004 0.000 0.231 100 S C 0.914 175.582 174.600 0.114 0.000 0.996 100 S CA 0.859 59.172 58.200 0.188 0.000 0.942 100 S CB -0.756 62.561 63.200 0.195 0.000 0.768 100 S HN 1.088 nan 8.310 nan 0.000 0.520 101 D N 0.882 121.331 120.400 0.081 0.000 2.755 101 D HA 0.088 4.725 4.640 -0.004 0.000 0.257 101 D C 1.365 177.580 176.300 -0.142 0.000 1.291 101 D CA -0.674 53.282 54.000 -0.073 0.000 0.836 101 D CB -1.159 39.587 40.800 -0.090 0.000 1.059 101 D HN 0.682 nan 8.370 nan 0.000 0.486 102 W N 1.009 122.250 121.300 -0.099 0.000 2.392 102 W HA -0.085 4.573 4.660 -0.003 0.000 0.279 102 W C 0.510 176.938 176.519 -0.150 0.000 1.225 102 W CA 0.545 57.821 57.345 -0.115 0.000 1.233 102 W CB -0.540 28.863 29.460 -0.095 0.000 1.122 102 W HN 0.059 nan 8.180 nan 0.000 0.561 103 E N 1.382 120.926 120.200 -1.094 0.000 2.265 103 E HA -0.188 4.159 4.350 -0.004 0.000 0.196 103 E C 2.428 178.578 176.600 -0.751 0.000 0.996 103 E CA 1.919 57.684 56.400 -1.058 0.000 0.832 103 E CB -0.192 28.916 29.700 -0.987 0.000 0.756 103 E HN 0.336 nan 8.360 nan 0.000 0.491 104 S N 0.655 115.838 115.700 -0.862 0.000 2.469 104 S HA -0.098 4.369 4.470 -0.004 0.000 0.238 104 S C 1.903 176.325 174.600 -0.295 0.000 0.998 104 S CA 0.498 57.962 58.200 -1.226 0.000 0.957 104 S CB -0.324 62.440 63.200 -0.728 0.000 0.764 104 S HN 0.207 nan 8.310 nan 0.000 0.514 105 L N 1.237 122.458 121.223 -0.003 0.000 2.265 105 L HA 0.024 4.361 4.340 -0.004 0.000 0.215 105 L C 1.542 178.590 176.870 0.297 0.000 1.117 105 L CA 0.815 55.808 54.840 0.254 0.000 0.782 105 L CB -0.480 41.710 42.059 0.218 0.000 0.914 105 L HN 0.348 nan 8.230 nan 0.000 0.441 106 N N -1.839 116.964 118.700 0.172 0.000 2.235 106 N HA 0.038 4.775 4.740 -0.004 0.000 0.209 106 N C -0.322 175.430 175.510 0.402 0.000 1.122 106 N CA -0.016 53.218 53.050 0.306 0.000 0.845 106 N CB 0.388 38.919 38.487 0.073 0.000 1.004 106 N HN 0.102 nan 8.380 nan 0.000 0.499 107 Y N 0.952 121.373 120.300 0.202 0.000 2.397 107 Y HA 0.068 4.615 4.550 -0.004 0.000 0.335 107 Y C 1.759 177.751 175.900 0.153 0.000 1.213 107 Y CA -0.762 57.437 58.100 0.164 0.000 1.391 107 Y CB 0.840 39.392 38.460 0.153 0.000 1.293 107 Y HN -0.087 nan 8.280 nan 0.000 0.557 108 L N 1.660 123.050 121.223 0.279 0.000 2.552 108 L HA -0.099 4.239 4.340 -0.004 0.000 0.227 108 L C 2.007 178.983 176.870 0.176 0.000 1.146 108 L CA 1.263 56.212 54.840 0.182 0.000 0.858 108 L CB -1.291 40.869 42.059 0.168 0.000 0.969 108 L HN 0.715 nan 8.230 nan 0.000 0.451 109 S N -0.658 115.146 115.700 0.174 0.000 2.442 109 S HA -0.177 4.291 4.470 -0.004 0.000 0.236 109 S C 1.529 176.175 174.600 0.076 0.000 1.007 109 S CA 1.189 59.467 58.200 0.129 0.000 0.965 109 S CB -0.418 62.865 63.200 0.139 0.000 0.773 109 S HN 0.409 nan 8.310 nan 0.000 0.504 110 N N 0.535 119.269 118.700 0.056 0.000 2.268 110 N HA 0.255 4.992 4.740 -0.004 0.000 0.204 110 N C -0.739 174.761 175.510 -0.016 0.000 1.124 110 N CA -0.103 52.909 53.050 -0.063 0.000 0.838 110 N CB 0.062 38.467 38.487 -0.137 0.000 0.994 110 N HN 0.305 nan 8.380 nan 0.000 0.489 111 I N 0.122 120.699 120.570 0.012 0.000 2.689 111 I HA 0.367 4.534 4.170 -0.004 0.000 0.299 111 I C 0.244 176.351 176.117 -0.017 0.000 1.059 111 I CA -0.571 60.660 61.300 -0.114 0.000 1.055 111 I CB 1.478 39.327 38.000 -0.252 0.000 1.243 111 I HN 0.038 nan 8.210 nan 0.000 0.425 112 T N 1.745 116.191 114.554 -0.180 0.000 2.865 112 T HA 0.653 5.000 4.350 -0.004 0.000 0.294 112 T C -3.026 171.536 174.700 -0.229 0.000 1.119 112 T CA -2.182 59.710 62.100 -0.347 0.000 1.007 112 T CB 2.105 70.695 68.868 -0.464 0.000 1.225 112 T HN 0.193 nan 8.240 nan 0.000 0.515 113 P HA 0.332 nan 4.420 nan 0.000 0.274 113 P C -1.078 176.157 177.300 -0.107 0.000 1.470 113 P CA -0.143 62.931 63.100 -0.044 0.000 1.001 113 P CB 0.172 31.855 31.700 -0.028 0.000 1.332 114 Q N 3.204 122.900 119.800 -0.172 0.000 2.322 114 Q HA 0.228 4.565 4.340 -0.004 0.000 0.265 114 Q C -0.273 175.618 176.000 -0.182 0.000 0.985 114 Q CA -0.985 54.676 55.803 -0.235 0.000 0.849 114 Q CB 1.003 29.400 28.738 -0.569 0.000 1.274 114 Q HN 0.147 nan 8.270 nan 0.000 0.449 115 K N 1.774 122.106 120.400 -0.113 0.000 2.550 115 K HA -0.063 4.254 4.320 -0.004 0.000 0.280 115 K C 1.129 177.660 176.600 -0.114 0.000 0.987 115 K CA 0.699 56.935 56.287 -0.084 0.000 1.048 115 K CB 0.716 33.188 32.500 -0.046 0.000 0.879 115 K HN 0.872 nan 8.250 nan 0.000 0.491 116 S N 1.954 117.605 115.700 -0.081 0.000 2.383 116 S HA -0.183 4.285 4.470 -0.004 0.000 0.229 116 S C 1.078 175.638 174.600 -0.067 0.000 1.030 116 S CA 1.343 59.498 58.200 -0.075 0.000 1.002 116 S CB -0.016 63.157 63.200 -0.046 0.000 0.829 116 S HN 0.531 nan 8.310 nan 0.000 0.467 117 D N 1.014 121.383 120.400 -0.051 0.000 2.269 117 D HA 0.076 4.713 4.640 -0.004 0.000 0.208 117 D C 1.726 177.989 176.300 -0.061 0.000 0.963 117 D CA 0.459 54.436 54.000 -0.038 0.000 0.864 117 D CB -0.313 40.477 40.800 -0.015 0.000 0.936 117 D HN 0.378 nan 8.370 nan 0.000 0.505 118 L N 0.879 122.042 121.223 -0.099 0.000 2.049 118 L HA -0.032 4.305 4.340 -0.004 0.000 0.203 118 L C 1.767 178.536 176.870 -0.167 0.000 1.074 118 L CA 1.522 56.268 54.840 -0.158 0.000 0.749 118 L CB -0.917 41.022 42.059 -0.201 0.000 0.907 118 L HN -0.135 nan 8.230 nan 0.000 0.439 119 N N -0.287 118.291 118.700 -0.204 0.000 2.061 119 N HA -0.259 4.479 4.740 -0.004 0.000 0.193 119 N C 1.704 177.184 175.510 -0.049 0.000 1.030 119 N CA 2.071 55.025 53.050 -0.161 0.000 0.856 119 N CB -0.148 38.229 38.487 -0.183 0.000 1.023 119 N HN 0.597 nan 8.380 nan 0.000 0.424 120 Q N -1.412 118.355 119.800 -0.055 0.000 2.360 120 Q HA 0.239 4.576 4.340 -0.004 0.000 0.202 120 Q C 0.873 176.854 176.000 -0.032 0.000 0.915 120 Q CA 0.298 56.082 55.803 -0.032 0.000 0.943 120 Q CB 0.759 29.482 28.738 -0.026 0.000 1.064 120 Q HN 0.406 nan 8.270 nan 0.000 0.511 121 G N 0.070 108.844 108.800 -0.043 0.000 3.345 121 G HA2 0.304 4.262 3.960 -0.004 0.000 0.202 121 G HA3 0.304 4.262 3.960 -0.004 0.000 0.202 121 G C 0.893 175.759 174.900 -0.057 0.000 1.740 121 G CA 0.305 45.385 45.100 -0.033 0.000 0.806 121 G HN 0.180 nan 8.290 nan 0.000 0.718 122 A N -0.830 121.939 122.820 -0.084 0.000 1.933 122 A HA -0.024 4.293 4.320 -0.004 0.000 0.218 122 A C 2.102 179.481 177.584 -0.341 0.000 1.175 122 A CA 1.640 53.608 52.037 -0.115 0.000 0.628 122 A CB -0.825 18.110 19.000 -0.108 0.000 0.814 122 A HN 0.612 nan 8.150 nan 0.000 0.444 123 W N 0.598 121.518 121.300 -0.634 0.000 2.358 123 W HA -0.167 4.490 4.660 -0.004 0.000 0.303 123 W C 2.304 178.567 176.519 -0.427 0.000 1.208 123 W CA 1.830 58.778 57.345 -0.662 0.000 1.274 123 W CB -0.182 28.924 29.460 -0.590 0.000 1.138 123 W HN 0.434 nan 8.180 nan 0.000 0.515 124 A N 0.688 123.411 122.820 -0.162 0.000 1.930 124 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 124 A C 1.879 179.314 177.584 -0.249 0.000 1.175 124 A CA 1.652 53.582 52.037 -0.178 0.000 0.627 124 A CB -0.744 18.208 19.000 -0.080 0.000 0.815 124 A HN 0.190 nan 8.150 nan 0.000 0.443 125 R N -0.831 119.541 120.500 -0.213 0.000 2.092 125 R HA -0.044 4.293 4.340 -0.004 0.000 0.231 125 R C 1.965 177.953 176.300 -0.521 0.000 1.119 125 R CA 1.208 57.200 56.100 -0.181 0.000 0.970 125 R CB -0.774 29.567 30.300 0.068 0.000 0.864 125 R HN 0.525 nan 8.270 nan 0.000 0.440 126 L N 0.996 121.697 121.223 -0.869 0.000 2.056 126 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 126 L C 1.516 177.901 176.870 -0.809 0.000 1.078 126 L CA 1.857 55.901 54.840 -1.326 0.000 0.749 126 L CB -0.516 40.778 42.059 -1.275 0.000 0.901 126 L HN 0.188 nan 8.230 nan 0.000 0.433 127 E N -0.359 119.444 120.200 -0.662 0.000 2.085 127 E HA -0.247 4.101 4.350 -0.004 0.000 0.194 127 E C 1.801 178.215 176.600 -0.311 0.000 0.994 127 E CA 1.507 57.637 56.400 -0.450 0.000 0.801 127 E CB -0.156 29.316 29.700 -0.381 0.000 0.743 127 E HN 0.568 nan 8.360 nan 0.000 0.453 128 D N 0.249 120.480 120.400 -0.281 0.000 2.117 128 D HA -0.148 4.490 4.640 -0.004 0.000 0.197 128 D C 2.047 178.252 176.300 -0.159 0.000 0.987 128 D CA 0.913 54.804 54.000 -0.182 0.000 0.829 128 D CB -0.160 40.560 40.800 -0.133 0.000 0.961 128 D HN 0.102 nan 8.370 nan 0.000 0.460 129 Q N 0.473 120.147 119.800 -0.210 0.000 2.123 129 Q HA -0.112 4.225 4.340 -0.004 0.000 0.199 129 Q C 2.045 177.982 176.000 -0.105 0.000 0.966 129 Q CA 0.650 56.381 55.803 -0.119 0.000 0.845 129 Q CB -0.251 28.442 28.738 -0.076 0.000 0.907 129 Q HN 0.555 nan 8.270 nan 0.000 0.439 130 E N 0.650 120.744 120.200 -0.177 0.000 2.058 130 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 130 E C 2.098 178.664 176.600 -0.057 0.000 0.997 130 E CA 0.806 57.147 56.400 -0.098 0.000 0.801 130 E CB 0.100 29.713 29.700 -0.144 0.000 0.746 130 E HN 0.016 nan 8.360 nan 0.000 0.450 131 R N 1.331 121.780 120.500 -0.085 0.000 2.092 131 R HA -0.119 4.219 4.340 -0.004 0.000 0.231 131 R C 2.210 178.478 176.300 -0.053 0.000 1.119 131 R CA 1.597 57.656 56.100 -0.069 0.000 0.970 131 R CB -0.367 29.875 30.300 -0.096 0.000 0.864 131 R HN 0.135 nan 8.270 nan 0.000 0.440 132 K N 0.617 120.987 120.400 -0.049 0.000 2.280 132 K HA -0.073 4.245 4.320 -0.004 0.000 0.202 132 K C 2.148 178.743 176.600 -0.008 0.000 1.047 132 K CA 0.743 57.013 56.287 -0.028 0.000 0.942 132 K CB -0.087 32.401 32.500 -0.019 0.000 0.739 132 K HN 0.177 nan 8.250 nan 0.000 0.457 133 L N 0.638 121.863 121.223 0.003 0.000 2.127 133 L HA -0.203 4.135 4.340 -0.004 0.000 0.211 133 L C 2.289 179.168 176.870 0.014 0.000 1.089 133 L CA 0.610 55.465 54.840 0.025 0.000 0.757 133 L CB -0.323 41.762 42.059 0.043 0.000 0.899 133 L HN 0.233 nan 8.230 nan 0.000 0.434 134 I N -0.100 120.466 120.570 -0.007 0.000 3.001 134 I HA -0.206 3.962 4.170 -0.004 0.000 0.268 134 I C 1.607 177.713 176.117 -0.018 0.000 1.267 134 I CA 1.231 62.520 61.300 -0.018 0.000 1.472 134 I CB -0.405 37.569 38.000 -0.043 0.000 1.089 134 I HN 0.173 nan 8.210 nan 0.000 0.468 135 D N 0.534 120.925 120.400 -0.015 0.000 2.317 135 D HA -0.025 4.613 4.640 -0.004 0.000 0.211 135 D C 0.852 177.151 176.300 -0.001 0.000 0.966 135 D CA 0.387 54.380 54.000 -0.013 0.000 0.876 135 D CB -0.133 40.658 40.800 -0.014 0.000 0.927 135 D HN 0.317 nan 8.370 nan 0.000 0.519 136 R N 0.669 121.174 120.500 0.010 0.000 2.489 136 R HA 0.277 4.614 4.340 -0.004 0.000 0.287 136 R C 1.229 177.538 176.300 0.015 0.000 1.053 136 R CA -0.067 56.044 56.100 0.019 0.000 1.036 136 R CB 0.740 31.060 30.300 0.034 0.000 0.966 136 R HN -0.056 nan 8.270 nan 0.000 0.432 137 A N 3.147 125.975 122.820 0.013 0.000 1.978 137 A HA -0.201 4.116 4.320 -0.004 0.000 0.220 137 A C 1.232 178.825 177.584 0.015 0.000 1.170 137 A CA 1.838 53.882 52.037 0.010 0.000 0.636 137 A CB -0.236 18.770 19.000 0.009 0.000 0.810 137 A HN 0.853 nan 8.150 nan 0.000 0.448 138 D N -0.992 119.421 120.400 0.022 0.000 2.339 138 D HA 0.139 4.776 4.640 -0.004 0.000 0.217 138 D C 0.238 176.558 176.300 0.033 0.000 1.050 138 D CA -0.035 53.980 54.000 0.025 0.000 0.856 138 D CB -0.309 40.507 40.800 0.027 0.000 0.922 138 D HN 0.441 nan 8.370 nan 0.000 0.518 139 I N 1.625 122.215 120.570 0.034 0.000 2.328 139 I HA 0.101 4.269 4.170 -0.004 0.000 0.287 139 I C 0.865 177.000 176.117 0.030 0.000 1.012 139 I CA -0.414 60.911 61.300 0.042 0.000 1.195 139 I CB 1.749 39.779 38.000 0.049 0.000 1.350 139 I HN -0.079 nan 8.210 nan 0.000 0.464 140 S N 2.287 118.012 115.700 0.042 0.000 2.502 140 S HA 0.266 4.733 4.470 -0.004 0.000 0.215 140 S C 0.575 175.196 174.600 0.035 0.000 1.009 140 S CA -0.232 57.989 58.200 0.035 0.000 0.908 140 S CB 0.378 63.609 63.200 0.052 0.000 0.801 140 S HN 0.487 nan 8.310 nan 0.000 0.505 141 S N 0.291 116.024 115.700 0.055 0.000 2.556 141 S HA 0.682 5.150 4.470 -0.004 0.000 0.271 141 S C -1.335 173.248 174.600 -0.028 0.000 1.135 141 S CA -0.666 57.545 58.200 0.019 0.000 0.858 141 S CB 2.213 65.474 63.200 0.100 0.000 1.114 141 S HN 0.168 nan 8.310 nan 0.000 0.468 142 V N 2.785 122.633 119.914 -0.110 0.000 2.444 142 V HA 0.467 4.584 4.120 -0.004 0.000 0.294 142 V C -1.677 174.241 176.094 -0.294 0.000 1.022 142 V CA -0.566 61.658 62.300 -0.128 0.000 0.850 142 V CB 0.997 32.794 31.823 -0.043 0.000 0.992 142 V HN 0.870 nan 8.190 nan 0.000 0.426 143 Y N 2.249 122.269 120.300 -0.465 0.000 2.331 143 Y HA 0.655 5.203 4.550 -0.004 0.000 0.338 143 Y C 0.693 176.305 175.900 -0.480 0.000 0.976 143 Y CA -0.303 57.447 58.100 -0.583 0.000 1.137 143 Y CB 2.199 39.980 38.460 -1.132 0.000 1.172 143 Y HN 0.579 nan 8.280 nan 0.000 0.478 144 T N 3.348 117.723 114.554 -0.299 0.000 2.893 144 T HA 0.670 5.018 4.350 -0.004 0.000 0.291 144 T C -1.055 173.505 174.700 -0.233 0.000 1.028 144 T CA -0.721 61.181 62.100 -0.329 0.000 0.995 144 T CB 1.603 70.037 68.868 -0.723 0.000 1.051 144 T HN 0.246 nan 8.240 nan 0.000 0.470 145 V N 1.845 121.794 119.914 0.058 0.000 2.604 145 V HA 0.813 4.930 4.120 -0.004 0.000 0.305 145 V C 0.049 176.267 176.094 0.207 0.000 1.043 145 V CA -0.632 61.785 62.300 0.195 0.000 0.888 145 V CB 1.935 33.932 31.823 0.290 0.000 0.995 145 V HN 0.972 nan 8.190 nan 0.000 0.429 146 T N 2.156 116.734 114.554 0.040 0.000 2.896 146 T HA 0.913 5.261 4.350 -0.004 0.000 0.297 146 T C -0.294 173.902 174.700 -0.840 0.000 1.108 146 T CA 0.282 62.166 62.100 -0.360 0.000 1.004 146 T CB 1.937 70.891 68.868 0.142 0.000 1.159 146 T HN 1.338 nan 8.240 nan 0.000 0.499 147 G N 2.213 110.110 108.800 -1.504 0.000 2.430 147 G HA2 0.638 4.596 3.960 -0.004 0.000 0.300 147 G HA3 0.638 4.596 3.960 -0.004 0.000 0.300 147 G C -3.441 171.007 174.900 -0.753 0.000 1.330 147 G CA -0.822 43.754 45.100 -0.874 0.000 0.813 147 G HN 0.627 nan 8.290 nan 0.000 0.487 148 P HA 0.694 nan 4.420 nan 0.000 0.285 148 P C -1.092 176.126 177.300 -0.136 0.000 1.285 148 P CA -0.600 62.254 63.100 -0.411 0.000 0.854 148 P CB 2.124 33.513 31.700 -0.519 0.000 1.180 149 L N 0.795 121.754 121.223 -0.441 0.000 2.354 149 L HA 0.441 4.779 4.340 -0.004 0.000 0.264 149 L C -0.545 175.938 176.870 -0.646 0.000 1.008 149 L CA -0.729 53.929 54.840 -0.304 0.000 0.819 149 L CB 0.957 42.981 42.059 -0.059 0.000 1.339 149 L HN 0.406 nan 8.230 nan 0.000 0.420 150 Y N 0.211 120.523 120.300 0.019 0.000 2.681 150 Y HA 0.362 4.909 4.550 -0.004 0.000 0.347 150 Y C 0.689 176.593 175.900 0.008 0.000 1.029 150 Y CA -0.348 57.755 58.100 0.005 0.000 1.279 150 Y CB 1.046 39.523 38.460 0.028 0.000 1.096 150 Y HN 0.629 nan 8.280 nan 0.000 0.580 151 E N 1.698 121.947 120.200 0.082 0.000 2.601 151 E HA 0.202 4.550 4.350 -0.004 0.000 0.219 151 E C 0.135 176.763 176.600 0.047 0.000 0.964 151 E CA -0.164 56.271 56.400 0.060 0.000 1.050 151 E CB 1.033 30.753 29.700 0.034 0.000 1.068 151 E HN 0.591 nan 8.360 nan 0.000 0.496 152 R N 0.034 120.562 120.500 0.047 0.000 2.716 152 R HA 0.310 4.648 4.340 -0.004 0.000 0.271 152 R C -1.712 174.611 176.300 0.037 0.000 1.028 152 R CA -0.911 55.209 56.100 0.035 0.000 0.883 152 R CB 0.768 31.083 30.300 0.025 0.000 1.250 152 R HN -0.289 nan 8.270 nan 0.000 0.465 153 D N 2.284 122.699 120.400 0.025 0.000 2.371 153 D HA 0.120 4.758 4.640 -0.004 0.000 0.256 153 D C 0.477 176.787 176.300 0.017 0.000 1.193 153 D CA 0.088 54.099 54.000 0.018 0.000 0.881 153 D CB 1.004 41.808 40.800 0.006 0.000 1.143 153 D HN 0.427 nan 8.370 nan 0.000 0.473 154 M N 1.083 120.695 119.600 0.020 0.000 2.333 154 M HA 0.202 4.679 4.480 -0.004 0.000 0.257 154 M C 0.963 177.273 176.300 0.017 0.000 1.078 154 M CA -0.042 55.269 55.300 0.019 0.000 1.005 154 M CB -0.215 32.399 32.600 0.024 0.000 1.444 154 M HN 0.575 nan 8.290 nan 0.000 0.496 155 G N 1.841 110.644 108.800 0.005 0.000 2.698 155 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.225 155 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.225 155 G C -0.741 174.164 174.900 0.007 0.000 1.345 155 G CA -0.879 44.224 45.100 0.004 0.000 0.871 155 G HN 0.223 nan 8.290 nan 0.000 0.540 156 K N -0.534 119.886 120.400 0.035 0.000 2.426 156 K HA 0.557 4.875 4.320 -0.004 0.000 0.251 156 K C 0.266 176.980 176.600 0.189 0.000 0.941 156 K CA -0.938 55.415 56.287 0.110 0.000 0.808 156 K CB 1.940 34.453 32.500 0.023 0.000 1.265 156 K HN 0.569 nan 8.250 nan 0.000 0.432 157 L N 4.353 125.781 121.223 0.340 0.000 2.559 157 L HA 0.001 4.339 4.340 -0.004 0.000 0.274 157 L C -0.895 175.984 176.870 0.015 0.000 1.205 157 L CA -0.789 54.064 54.840 0.022 0.000 0.907 157 L CB 0.164 42.052 42.059 -0.286 0.000 1.153 157 L HN 0.379 nan 8.230 nan 0.000 0.490 158 P HA -0.038 nan 4.420 nan 0.000 0.231 158 P C 1.045 178.333 177.300 -0.020 0.000 1.168 158 P CA 0.689 63.788 63.100 -0.003 0.000 0.779 158 P CB 0.332 32.031 31.700 -0.002 0.000 0.844 159 G N -1.220 107.547 108.800 -0.054 0.000 3.233 159 G HA2 0.104 4.062 3.960 -0.004 0.000 0.227 159 G HA3 0.104 4.062 3.960 -0.004 0.000 0.227 159 G C 0.099 174.955 174.900 -0.074 0.000 1.175 159 G CA 0.241 45.308 45.100 -0.055 0.000 0.781 159 G HN 0.309 nan 8.290 nan 0.000 0.542 160 T N -1.162 113.344 114.554 -0.080 0.000 2.896 160 T HA 0.397 4.745 4.350 -0.004 0.000 0.297 160 T C 0.072 174.759 174.700 -0.022 0.000 1.108 160 T CA -0.506 61.545 62.100 -0.082 0.000 1.004 160 T CB 1.847 70.606 68.868 -0.183 0.000 1.159 160 T HN -0.079 nan 8.240 nan 0.000 0.499 161 Q N 1.100 120.889 119.800 -0.019 0.000 2.282 161 Q HA 0.228 4.565 4.340 -0.004 0.000 0.206 161 Q C 0.297 176.306 176.000 0.014 0.000 0.878 161 Q CA 0.064 55.868 55.803 0.003 0.000 0.944 161 Q CB 0.283 29.016 28.738 -0.007 0.000 1.100 161 Q HN 0.498 nan 8.270 nan 0.000 0.509 162 K N 1.015 121.418 120.400 0.005 0.000 2.382 162 K HA 0.302 4.620 4.320 -0.004 0.000 0.275 162 K C -0.371 176.298 176.600 0.115 0.000 1.009 162 K CA -0.096 56.198 56.287 0.012 0.000 0.970 162 K CB 0.664 33.133 32.500 -0.050 0.000 0.934 162 K HN 0.028 nan 8.250 nan 0.000 0.479 163 A N 4.602 127.448 122.820 0.043 0.000 2.488 163 A HA 0.190 4.507 4.320 -0.004 0.000 0.249 163 A C -0.475 177.138 177.584 0.048 0.000 1.083 163 A CA 0.133 52.178 52.037 0.013 0.000 0.768 163 A CB -0.098 18.876 19.000 -0.043 0.000 1.017 163 A HN 0.972 nan 8.150 nan 0.000 0.496 164 H N -0.563 118.448 119.070 -0.097 0.000 2.981 164 H HA 0.658 5.212 4.556 -0.004 0.000 0.327 164 H C -1.662 173.656 175.328 -0.018 0.000 1.342 164 H CA -0.695 55.282 56.048 -0.118 0.000 1.123 164 H CB 0.854 30.527 29.762 -0.148 0.000 1.851 164 H HN 0.376 nan 8.280 nan 0.000 0.531 165 T N 2.798 117.405 114.554 0.090 0.000 2.890 165 T HA 0.290 4.637 4.350 -0.004 0.000 0.295 165 T C 0.217 175.200 174.700 0.471 0.000 0.993 165 T CA -0.698 61.461 62.100 0.098 0.000 0.979 165 T CB 0.678 69.480 68.868 -0.110 0.000 0.967 165 T HN 0.357 nan 8.240 nan 0.000 0.441 166 I N 4.609 125.381 120.570 0.336 0.000 2.556 166 I HA 0.228 4.395 4.170 -0.004 0.000 0.284 166 I C -2.025 174.198 176.117 0.177 0.000 1.114 166 I CA -2.803 58.640 61.300 0.238 0.000 1.418 166 I CB 0.109 38.182 38.000 0.122 0.000 1.394 166 I HN 0.288 nan 8.210 nan 0.000 0.552 167 P HA 0.039 nan 4.420 nan 0.000 0.268 167 P C 0.517 177.628 177.300 -0.316 0.000 1.208 167 P CA 0.067 62.899 63.100 -0.447 0.000 0.777 167 P CB 0.548 31.733 31.700 -0.858 0.000 0.875 168 S N 0.823 116.329 115.700 -0.322 0.000 2.517 168 S HA 0.508 4.975 4.470 -0.004 0.000 0.214 168 S C 0.556 175.028 174.600 -0.212 0.000 0.991 168 S CA 0.295 58.386 58.200 -0.181 0.000 0.906 168 S CB -0.025 63.131 63.200 -0.074 0.000 0.789 168 S HN 0.624 nan 8.310 nan 0.000 0.513 169 A N -0.129 122.438 122.820 -0.422 0.000 2.586 169 A HA 0.746 5.064 4.320 -0.004 0.000 0.290 169 A C -2.164 175.027 177.584 -0.654 0.000 1.086 169 A CA -0.907 50.961 52.037 -0.281 0.000 0.665 169 A CB 0.577 19.560 19.000 -0.027 0.000 1.279 169 A HN 0.306 nan 8.150 nan 0.000 0.423 170 Y N -0.030 120.266 120.300 -0.007 0.000 2.534 170 Y HA 0.700 5.248 4.550 -0.004 0.000 0.345 170 Y C -0.359 175.730 175.900 0.315 0.000 1.031 170 Y CA -0.527 57.517 58.100 -0.093 0.000 1.022 170 Y CB 1.726 39.821 38.460 -0.608 0.000 1.292 170 Y HN 0.885 nan 8.280 nan 0.000 0.459 171 W N 1.207 122.794 121.300 0.478 0.000 2.902 171 W HA 0.833 5.491 4.660 -0.004 0.000 0.346 171 W C -1.838 175.024 176.519 0.572 0.000 1.139 171 W CA -1.270 56.363 57.345 0.480 0.000 1.139 171 W CB 2.046 31.653 29.460 0.246 0.000 1.439 171 W HN 0.557 nan 8.180 nan 0.000 0.558 172 K N 1.465 122.316 120.400 0.752 0.000 2.565 172 K HA 0.486 4.804 4.320 -0.004 0.000 0.251 172 K C -2.288 174.632 176.600 0.533 0.000 0.956 172 K CA -0.500 56.099 56.287 0.520 0.000 0.809 172 K CB 2.600 35.264 32.500 0.275 0.000 1.267 172 K HN 0.400 nan 8.250 nan 0.000 0.438 173 V N 5.919 126.102 119.914 0.449 0.000 2.487 173 V HA 0.564 4.681 4.120 -0.004 0.000 0.298 173 V C -0.512 175.821 176.094 0.397 0.000 1.028 173 V CA -0.669 61.844 62.300 0.354 0.000 0.860 173 V CB 1.505 33.407 31.823 0.131 0.000 0.991 173 V HN 0.659 nan 8.190 nan 0.000 0.427 174 I N 5.711 126.573 120.570 0.487 0.000 2.647 174 I HA 0.686 4.854 4.170 -0.004 0.000 0.295 174 I C -0.837 175.631 176.117 0.586 0.000 1.078 174 I CA -0.567 60.976 61.300 0.404 0.000 1.048 174 I CB 2.027 40.213 38.000 0.310 0.000 1.239 174 I HN 0.690 nan 8.210 nan 0.000 0.421 175 F N 5.108 125.274 119.950 0.360 0.000 2.664 175 F HA 0.826 5.351 4.527 -0.004 0.000 0.317 175 F C -1.025 174.907 175.800 0.221 0.000 1.108 175 F CA -1.225 56.938 58.000 0.272 0.000 0.957 175 F CB 1.119 40.179 39.000 0.099 0.000 1.365 175 F HN 0.310 nan 8.300 nan 0.000 0.475 176 I N -0.012 120.777 120.570 0.365 0.000 2.607 176 I HA 0.647 4.815 4.170 -0.004 0.000 0.305 176 I C -0.028 176.280 176.117 0.318 0.000 0.995 176 I CA -0.787 60.648 61.300 0.225 0.000 1.148 176 I CB 1.498 39.605 38.000 0.178 0.000 1.323 176 I HN 0.875 nan 8.210 nan 0.000 0.461 177 N N 2.965 121.807 118.700 0.237 0.000 1.504 177 N HA -0.288 4.449 4.740 -0.004 0.000 0.155 177 N C 0.539 176.254 175.510 0.341 0.000 0.736 177 N CA 1.929 55.118 53.050 0.231 0.000 1.095 177 N CB -1.056 37.510 38.487 0.132 0.000 1.315 177 N HN 0.869 nan 8.380 nan 0.000 0.467 178 N N 0.368 119.203 118.700 0.224 0.000 2.439 178 N HA 0.124 4.861 4.740 -0.004 0.000 0.176 178 N C -0.076 175.438 175.510 0.007 0.000 1.029 178 N CA 0.943 54.069 53.050 0.126 0.000 0.886 178 N CB 0.572 39.071 38.487 0.021 0.000 1.057 178 N HN 0.471 nan 8.380 nan 0.000 0.437 179 S N -0.353 115.254 115.700 -0.156 0.000 2.556 179 S HA 0.247 4.714 4.470 -0.004 0.000 0.280 179 S C -2.537 171.577 174.600 -0.809 0.000 1.141 179 S CA -0.935 56.835 58.200 -0.717 0.000 0.883 179 S CB 1.858 64.776 63.200 -0.471 0.000 1.103 179 S HN -0.171 nan 8.310 nan 0.000 0.453 180 P HA 0.083 nan 4.420 nan 0.000 0.230 180 P C 1.214 178.212 177.300 -0.503 0.000 1.158 180 P CA 0.993 63.570 63.100 -0.871 0.000 0.769 180 P CB -0.167 30.555 31.700 -1.631 0.000 0.807 181 A N 0.353 122.881 122.820 -0.488 0.000 2.024 181 A HA -0.097 4.220 4.320 -0.004 0.000 0.220 181 A C 2.050 179.539 177.584 -0.158 0.000 1.164 181 A CA 2.351 54.225 52.037 -0.272 0.000 0.643 181 A CB -1.109 17.742 19.000 -0.248 0.000 0.806 181 A HN 0.262 nan 8.150 nan 0.000 0.451 182 V N -5.377 114.441 119.914 -0.160 0.000 3.426 182 V HA 0.326 4.443 4.120 -0.004 0.000 0.279 182 V C -0.082 175.959 176.094 -0.089 0.000 1.544 182 V CA -0.393 61.849 62.300 -0.096 0.000 1.017 182 V CB -0.343 31.425 31.823 -0.092 0.000 0.821 182 V HN 0.303 nan 8.190 nan 0.000 0.432 183 N N 0.568 119.218 118.700 -0.084 0.000 2.335 183 N HA 0.445 5.183 4.740 -0.004 0.000 0.304 183 N C -0.935 174.620 175.510 0.075 0.000 1.135 183 N CA -0.543 52.463 53.050 -0.074 0.000 0.817 183 N CB 1.013 39.513 38.487 0.022 0.000 1.294 183 N HN 0.283 nan 8.380 nan 0.000 0.497 184 H N 0.899 120.038 119.070 0.115 0.000 2.948 184 H HA 0.072 4.625 4.556 -0.004 0.000 0.351 184 H C -0.298 175.164 175.328 0.222 0.000 1.079 184 H CA 0.617 56.709 56.048 0.072 0.000 1.407 184 H CB 0.094 29.879 29.762 0.038 0.000 1.373 184 H HN 0.543 nan 8.280 nan 0.000 0.605 185 Y N -1.428 119.055 120.300 0.306 0.000 2.644 185 Y HA 0.751 5.298 4.550 -0.004 0.000 0.338 185 Y C -1.291 174.770 175.900 0.268 0.000 1.119 185 Y CA -1.349 56.956 58.100 0.343 0.000 1.060 185 Y CB 0.933 39.635 38.460 0.404 0.000 1.294 185 Y HN 0.743 nan 8.280 nan 0.000 0.472 186 A N 0.934 124.047 122.820 0.487 0.000 2.587 186 A HA 0.991 5.309 4.320 -0.004 0.000 0.293 186 A C -1.690 176.039 177.584 0.242 0.000 1.087 186 A CA -0.430 51.745 52.037 0.228 0.000 0.692 186 A CB 1.347 20.492 19.000 0.242 0.000 1.291 186 A HN 1.920 nan 8.150 nan 0.000 0.407 187 A N 0.315 123.095 122.820 -0.068 0.000 2.520 187 A HA 0.864 5.182 4.320 -0.004 0.000 0.298 187 A C -1.548 175.874 177.584 -0.270 0.000 1.051 187 A CA -0.373 51.672 52.037 0.012 0.000 0.690 187 A CB 0.807 19.834 19.000 0.045 0.000 1.281 187 A HN 1.041 nan 8.150 nan 0.000 0.402 188 F N 0.331 120.409 119.950 0.213 0.000 2.599 188 F HA 0.792 5.317 4.527 -0.004 0.000 0.311 188 F C -0.391 175.508 175.800 0.165 0.000 1.076 188 F CA -0.726 57.354 58.000 0.135 0.000 0.937 188 F CB 2.475 41.590 39.000 0.193 0.000 1.282 188 F HN 0.583 nan 8.300 nan 0.000 0.460 189 L N 2.553 123.856 121.223 0.133 0.000 2.505 189 L HA 0.651 4.988 4.340 -0.004 0.000 0.266 189 L C -2.050 174.821 176.870 0.001 0.000 0.954 189 L CA -0.370 54.606 54.840 0.227 0.000 0.852 189 L CB 1.595 43.790 42.059 0.227 0.000 1.282 189 L HN 0.540 nan 8.230 nan 0.000 0.403 190 F N 2.278 122.444 119.950 0.360 0.000 2.518 190 F HA 0.352 4.877 4.527 -0.004 0.000 0.323 190 F C 0.140 176.025 175.800 0.141 0.000 1.129 190 F CA -0.781 57.325 58.000 0.177 0.000 0.920 190 F CB 1.660 40.694 39.000 0.056 0.000 1.160 190 F HN 0.439 nan 8.300 nan 0.000 0.440 191 D N 1.775 122.345 120.400 0.282 0.000 2.423 191 D HA -0.004 4.633 4.640 -0.004 0.000 0.238 191 D C 1.218 177.607 176.300 0.148 0.000 1.142 191 D CA 0.256 54.361 54.000 0.175 0.000 0.884 191 D CB 0.981 41.879 40.800 0.164 0.000 1.199 191 D HN 0.508 nan 8.370 nan 0.000 0.438 192 Q N 1.516 121.368 119.800 0.087 0.000 2.173 192 Q HA -0.190 4.147 4.340 -0.004 0.000 0.208 192 Q C 0.630 176.658 176.000 0.046 0.000 0.989 192 Q CA 1.194 57.040 55.803 0.072 0.000 0.872 192 Q CB -0.138 28.618 28.738 0.029 0.000 0.909 192 Q HN 0.513 nan 8.270 nan 0.000 0.420 193 N N 0.582 119.317 118.700 0.059 0.000 2.322 193 N HA 0.013 4.751 4.740 -0.004 0.000 0.216 193 N C -0.495 175.061 175.510 0.076 0.000 1.144 193 N CA 0.135 53.218 53.050 0.055 0.000 0.830 193 N CB 0.256 38.777 38.487 0.056 0.000 1.034 193 N HN 0.053 nan 8.380 nan 0.000 0.484 194 T N 3.006 117.608 114.554 0.081 0.000 2.905 194 T HA 0.056 4.404 4.350 -0.004 0.000 0.299 194 T C -2.204 172.537 174.700 0.068 0.000 1.024 194 T CA -0.457 61.696 62.100 0.090 0.000 1.151 194 T CB 0.582 69.446 68.868 -0.007 0.000 0.987 194 T HN 0.101 nan 8.240 nan 0.000 0.535 195 P HA 0.142 nan 4.420 nan 0.000 0.269 195 P C 0.848 178.184 177.300 0.061 0.000 1.209 195 P CA -0.402 62.748 63.100 0.084 0.000 0.776 195 P CB 0.645 32.412 31.700 0.111 0.000 0.876 196 K N 1.879 122.302 120.400 0.040 0.000 2.103 196 K HA -0.118 4.200 4.320 -0.004 0.000 0.207 196 K C 1.733 178.357 176.600 0.041 0.000 1.048 196 K CA 1.875 58.176 56.287 0.024 0.000 0.930 196 K CB -0.741 31.769 32.500 0.017 0.000 0.716 196 K HN 0.672 nan 8.250 nan 0.000 0.444 197 G N -0.122 108.714 108.800 0.060 0.000 3.181 197 G HA2 0.212 4.169 3.960 -0.004 0.000 0.219 197 G HA3 0.212 4.169 3.960 -0.004 0.000 0.219 197 G C 0.054 175.020 174.900 0.110 0.000 1.182 197 G CA 0.199 45.342 45.100 0.072 0.000 0.791 197 G HN 0.394 nan 8.290 nan 0.000 0.537 198 A N 0.411 123.318 122.820 0.145 0.000 2.466 198 A HA 0.372 4.689 4.320 -0.004 0.000 0.238 198 A C -0.007 177.739 177.584 0.269 0.000 1.074 198 A CA -0.159 52.028 52.037 0.250 0.000 0.774 198 A CB 0.388 19.581 19.000 0.321 0.000 1.015 198 A HN 0.191 nan 8.150 nan 0.000 0.498 199 D N 1.573 122.159 120.400 0.311 0.000 2.316 199 D HA 0.244 4.881 4.640 -0.004 0.000 0.245 199 D C 0.891 177.433 176.300 0.403 0.000 1.171 199 D CA -0.559 53.575 54.000 0.223 0.000 0.856 199 D CB 0.143 40.996 40.800 0.088 0.000 1.090 199 D HN 0.395 nan 8.370 nan 0.000 0.476 200 F N 2.264 122.439 119.950 0.374 0.000 2.333 200 F HA -0.101 4.423 4.527 -0.004 0.000 0.300 200 F C 1.828 177.975 175.800 0.578 0.000 1.083 200 F CA 0.136 58.462 58.000 0.543 0.000 1.395 200 F CB -1.028 38.105 39.000 0.222 0.000 1.056 200 F HN 0.305 nan 8.300 nan 0.000 0.529 201 c N 0.934 119.384 118.600 -0.250 0.000 2.419 201 c HA -0.143 4.424 4.570 -0.004 0.000 0.283 201 c C 2.373 176.522 174.090 0.099 0.000 1.373 201 c CA 0.931 57.222 56.329 -0.063 0.000 1.781 201 c CB -1.655 40.702 42.510 -0.255 0.000 1.886 201 c HN 0.596 nan 8.230 nan 0.000 0.520 202 Q N -0.985 118.871 119.800 0.093 0.000 2.365 202 Q HA 0.106 4.444 4.340 -0.004 0.000 0.203 202 Q C 0.243 175.942 176.000 -0.502 0.000 0.929 202 Q CA 0.568 56.245 55.803 -0.210 0.000 0.948 202 Q CB 0.071 28.609 28.738 -0.333 0.000 1.043 202 Q HN 0.714 nan 8.270 nan 0.000 0.505 203 F N -0.008 120.000 119.950 0.097 0.000 2.805 203 F HA 0.276 4.801 4.527 -0.004 0.000 0.317 203 F C 0.151 175.936 175.800 -0.025 0.000 1.146 203 F CA -0.626 57.345 58.000 -0.048 0.000 1.265 203 F CB 0.603 39.348 39.000 -0.426 0.000 0.992 203 F HN -0.205 nan 8.300 nan 0.000 0.511 204 R N 1.137 121.659 120.500 0.036 0.000 2.438 204 R HA 0.526 4.864 4.340 -0.004 0.000 0.287 204 R C -0.104 176.117 176.300 -0.130 0.000 1.077 204 R CA -0.236 55.741 56.100 -0.206 0.000 1.034 204 R CB 1.120 31.282 30.300 -0.229 0.000 0.993 204 R HN 0.150 nan 8.270 nan 0.000 0.459 205 V N -1.763 118.068 119.914 -0.137 0.000 3.156 205 V HA 0.620 4.738 4.120 -0.004 0.000 0.310 205 V C -0.007 176.055 176.094 -0.054 0.000 1.234 205 V CA -1.048 61.213 62.300 -0.065 0.000 1.065 205 V CB 1.869 33.680 31.823 -0.019 0.000 1.088 205 V HN 0.868 nan 8.190 nan 0.000 0.451 206 T N -1.642 112.891 114.554 -0.035 0.000 2.918 206 T HA 0.506 4.854 4.350 -0.004 0.000 0.283 206 T C 0.993 175.650 174.700 -0.071 0.000 1.001 206 T CA 0.127 62.214 62.100 -0.021 0.000 1.041 206 T CB 1.416 70.272 68.868 -0.019 0.000 1.028 206 T HN 0.807 nan 8.240 nan 0.000 0.511 207 V N 1.366 121.216 119.914 -0.107 0.000 2.407 207 V HA -0.136 3.982 4.120 -0.004 0.000 0.248 207 V C 2.545 178.499 176.094 -0.233 0.000 1.055 207 V CA 2.334 64.485 62.300 -0.248 0.000 1.049 207 V CB -1.102 30.456 31.823 -0.441 0.000 0.662 207 V HN 1.098 nan 8.190 nan 0.000 0.455 208 D N 0.143 120.450 120.400 -0.156 0.000 2.123 208 D HA -0.267 4.371 4.640 -0.004 0.000 0.196 208 D C 2.173 178.393 176.300 -0.133 0.000 0.992 208 D CA 1.765 55.684 54.000 -0.135 0.000 0.833 208 D CB -0.119 40.631 40.800 -0.084 0.000 0.954 208 D HN 0.602 nan 8.370 nan 0.000 0.455 209 E N -0.258 119.875 120.200 -0.110 0.000 2.058 209 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 209 E C 2.261 178.773 176.600 -0.146 0.000 0.997 209 E CA 1.123 57.464 56.400 -0.098 0.000 0.801 209 E CB -0.210 29.453 29.700 -0.063 0.000 0.746 209 E HN 0.437 nan 8.360 nan 0.000 0.450 210 I N 1.044 121.489 120.570 -0.208 0.000 2.226 210 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 210 I C 2.393 178.255 176.117 -0.424 0.000 1.100 210 I CA 1.406 62.485 61.300 -0.368 0.000 1.374 210 I CB -0.293 37.416 38.000 -0.486 0.000 1.057 210 I HN 0.197 nan 8.210 nan 0.000 0.413 211 E N 0.702 120.691 120.200 -0.352 0.000 2.051 211 E HA -0.222 4.126 4.350 -0.004 0.000 0.192 211 E C 2.128 178.615 176.600 -0.189 0.000 0.991 211 E CA 0.976 57.204 56.400 -0.287 0.000 0.799 211 E CB -0.022 29.538 29.700 -0.235 0.000 0.748 211 E HN 0.321 nan 8.360 nan 0.000 0.449 212 K N 0.665 120.977 120.400 -0.147 0.000 2.147 212 K HA -0.091 4.227 4.320 -0.004 0.000 0.205 212 K C 2.027 178.579 176.600 -0.079 0.000 1.049 212 K CA 0.928 57.159 56.287 -0.093 0.000 0.936 212 K CB -0.138 32.318 32.500 -0.074 0.000 0.722 212 K HN 0.107 nan 8.250 nan 0.000 0.446 213 R N 0.054 120.492 120.500 -0.103 0.000 2.200 213 R HA -0.019 4.319 4.340 -0.004 0.000 0.208 213 R C 2.068 178.337 176.300 -0.052 0.000 1.033 213 R CA 1.462 57.522 56.100 -0.066 0.000 1.000 213 R CB 0.012 30.275 30.300 -0.062 0.000 0.906 213 R HN 0.306 nan 8.270 nan 0.000 0.462 214 T N -4.286 110.202 114.554 -0.110 0.000 3.015 214 T HA 0.202 4.550 4.350 -0.004 0.000 0.250 214 T C 1.469 176.176 174.700 0.011 0.000 1.057 214 T CA 0.497 62.570 62.100 -0.045 0.000 1.066 214 T CB 0.865 69.628 68.868 -0.175 0.000 0.959 214 T HN 0.296 nan 8.240 nan 0.000 0.488 215 G N 1.442 110.223 108.800 -0.032 0.000 2.143 215 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.249 215 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.249 215 G C -0.110 174.787 174.900 -0.004 0.000 0.981 215 G CA 0.346 45.444 45.100 -0.003 0.000 0.665 215 G HN 0.638 nan 8.290 nan 0.000 0.528 216 L N 0.295 121.483 121.223 -0.058 0.000 2.358 216 L HA 0.702 5.039 4.340 -0.004 0.000 0.268 216 L C 0.372 177.159 176.870 -0.138 0.000 1.032 216 L CA -1.393 53.407 54.840 -0.066 0.000 0.805 216 L CB 1.373 43.376 42.059 -0.094 0.000 1.253 216 L HN -0.098 nan 8.230 nan 0.000 0.452 217 I N 3.052 123.545 120.570 -0.128 0.000 2.382 217 I HA 0.322 4.490 4.170 -0.004 0.000 0.286 217 I C -0.005 175.989 176.117 -0.205 0.000 1.002 217 I CA -0.407 60.800 61.300 -0.154 0.000 1.135 217 I CB 1.534 39.480 38.000 -0.090 0.000 1.288 217 I HN 0.304 nan 8.210 nan 0.000 0.448 218 I N 5.416 125.811 120.570 -0.291 0.000 2.612 218 I HA 0.203 4.371 4.170 -0.004 0.000 0.295 218 I C -0.146 175.864 176.117 -0.178 0.000 1.011 218 I CA -0.247 60.833 61.300 -0.368 0.000 1.326 218 I CB 0.640 38.265 38.000 -0.625 0.000 1.427 218 I HN 0.609 nan 8.210 nan 0.000 0.537 219 W N 3.457 124.676 121.300 -0.135 0.000 5.563 219 W HA -0.206 4.452 4.660 -0.004 0.000 0.396 219 W C 1.087 177.520 176.519 -0.143 0.000 1.519 219 W CA 0.405 57.665 57.345 -0.141 0.000 0.953 219 W CB -2.179 27.172 29.460 -0.181 0.000 2.691 219 W HN 0.690 nan 8.180 nan 0.000 1.444 220 A N -0.354 122.498 122.820 0.053 0.000 2.206 220 A HA 0.332 4.650 4.320 -0.004 0.000 0.211 220 A C 2.120 179.704 177.584 0.000 0.000 1.158 220 A CA 1.440 53.479 52.037 0.003 0.000 0.761 220 A CB -0.317 18.666 19.000 -0.029 0.000 0.801 220 A HN 0.538 nan 8.150 nan 0.000 0.473 221 G N -0.744 108.054 108.800 -0.004 0.000 3.042 221 G HA2 0.340 4.298 3.960 -0.004 0.000 0.212 221 G HA3 0.340 4.298 3.960 -0.004 0.000 0.212 221 G C 0.504 175.374 174.900 -0.050 0.000 1.166 221 G CA -0.308 44.776 45.100 -0.026 0.000 0.767 221 G HN 0.390 nan 8.290 nan 0.000 0.546 222 L N 0.968 122.159 121.223 -0.052 0.000 2.452 222 L HA 0.243 4.581 4.340 -0.004 0.000 0.267 222 L C -1.850 174.984 176.870 -0.059 0.000 1.188 222 L CA -1.757 53.032 54.840 -0.086 0.000 0.821 222 L CB 0.704 42.705 42.059 -0.097 0.000 1.102 222 L HN -0.077 nan 8.230 nan 0.000 0.470 223 P HA -0.021 nan 4.420 nan 0.000 0.268 223 P C -0.191 177.085 177.300 -0.040 0.000 1.208 223 P CA -0.125 62.945 63.100 -0.049 0.000 0.777 223 P CB 0.499 32.167 31.700 -0.053 0.000 0.875 224 D N 1.140 121.522 120.400 -0.030 0.000 2.123 224 D HA -0.193 4.445 4.640 -0.004 0.000 0.196 224 D C 1.452 177.737 176.300 -0.026 0.000 0.992 224 D CA 1.501 55.485 54.000 -0.025 0.000 0.833 224 D CB -0.491 40.297 40.800 -0.021 0.000 0.954 224 D HN 0.581 nan 8.370 nan 0.000 0.455 225 D N 0.693 121.077 120.400 -0.027 0.000 2.178 225 D HA -0.113 4.525 4.640 -0.004 0.000 0.202 225 D C 2.059 178.342 176.300 -0.029 0.000 0.974 225 D CA 0.655 54.640 54.000 -0.025 0.000 0.841 225 D CB -0.392 40.394 40.800 -0.023 0.000 0.953 225 D HN 0.122 nan 8.370 nan 0.000 0.478 226 V N 1.145 121.034 119.914 -0.042 0.000 2.307 226 V HA -0.250 3.868 4.120 -0.004 0.000 0.245 226 V C 2.839 178.907 176.094 -0.043 0.000 1.045 226 V CA 1.719 63.986 62.300 -0.055 0.000 1.024 226 V CB -0.695 31.073 31.823 -0.091 0.000 0.651 226 V HN 0.192 nan 8.190 nan 0.000 0.449 227 Q N -0.016 119.766 119.800 -0.031 0.000 2.061 227 Q HA -0.223 4.114 4.340 -0.004 0.000 0.204 227 Q C 2.454 178.444 176.000 -0.016 0.000 0.984 227 Q CA 1.943 57.740 55.803 -0.009 0.000 0.846 227 Q CB -0.454 28.278 28.738 -0.011 0.000 0.902 227 Q HN 0.670 nan 8.270 nan 0.000 0.421 228 A N 0.581 123.389 122.820 -0.020 0.000 1.902 228 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 228 A C 2.298 179.876 177.584 -0.009 0.000 1.181 228 A CA 1.811 53.838 52.037 -0.018 0.000 0.623 228 A CB -0.462 18.528 19.000 -0.016 0.000 0.818 228 A HN 0.263 nan 8.150 nan 0.000 0.443 229 S N -0.262 115.434 115.700 -0.006 0.000 2.371 229 S HA 0.025 4.493 4.470 -0.004 0.000 0.224 229 S C 1.778 176.395 174.600 0.028 0.000 1.029 229 S CA 1.307 59.513 58.200 0.009 0.000 0.978 229 S CB -0.328 62.877 63.200 0.008 0.000 0.833 229 S HN 0.487 nan 8.310 nan 0.000 0.466 230 L N 0.811 122.043 121.223 0.016 0.000 2.270 230 L HA 0.110 4.447 4.340 -0.004 0.000 0.210 230 L C 2.107 178.989 176.870 0.020 0.000 1.104 230 L CA 0.806 55.666 54.840 0.034 0.000 0.804 230 L CB -0.336 41.673 42.059 -0.082 0.000 0.937 230 L HN 0.200 nan 8.230 nan 0.000 0.450 231 K N 0.223 120.617 120.400 -0.010 0.000 2.362 231 K HA -0.061 4.256 4.320 -0.004 0.000 0.200 231 K C 1.774 178.362 176.600 -0.019 0.000 1.046 231 K CA 1.331 57.592 56.287 -0.043 0.000 0.952 231 K CB 0.015 32.466 32.500 -0.082 0.000 0.753 231 K HN 0.298 nan 8.250 nan 0.000 0.466 232 S N 0.395 116.099 115.700 0.008 0.000 2.597 232 S HA 0.123 4.590 4.470 -0.004 0.000 0.224 232 S C 0.134 174.759 174.600 0.041 0.000 0.955 232 S CA -0.421 57.785 58.200 0.010 0.000 0.933 232 S CB 0.116 63.315 63.200 -0.002 0.000 0.788 232 S HN -0.048 nan 8.310 nan 0.000 0.488 233 K N 2.663 123.121 120.400 0.096 0.000 2.450 233 K HA 0.583 4.900 4.320 -0.004 0.000 0.257 233 K C -3.302 173.406 176.600 0.180 0.000 0.953 233 K CA -2.305 54.054 56.287 0.121 0.000 0.844 233 K CB 1.053 33.644 32.500 0.151 0.000 1.103 233 K HN -0.066 nan 8.250 nan 0.000 0.429 234 P HA 0.102 nan 4.420 nan 0.000 0.266 234 P C -0.185 177.101 177.300 -0.023 0.000 1.195 234 P CA -0.089 63.041 63.100 0.050 0.000 0.768 234 P CB 0.892 32.577 31.700 -0.026 0.000 0.838 235 G N 0.679 109.392 108.800 -0.145 0.000 2.557 235 G HA2 0.395 4.352 3.960 -0.004 0.000 0.292 235 G HA3 0.395 4.352 3.960 -0.004 0.000 0.292 235 G C 0.697 175.387 174.900 -0.350 0.000 1.237 235 G CA -0.507 44.216 45.100 -0.629 0.000 0.978 235 G HN 0.417 nan 8.290 nan 0.000 0.498 236 V N -1.342 118.344 119.914 -0.380 0.000 3.578 236 V HA 0.204 4.321 4.120 -0.004 0.000 0.290 236 V C 2.091 178.033 176.094 -0.253 0.000 1.376 236 V CA 0.308 62.441 62.300 -0.279 0.000 1.083 236 V CB -0.163 31.476 31.823 -0.307 0.000 0.911 236 V HN 0.450 nan 8.190 nan 0.000 0.433 237 L N 1.720 122.846 121.223 -0.162 0.000 2.129 237 L HA 0.041 4.378 4.340 -0.004 0.000 0.212 237 L C -0.242 176.676 176.870 0.080 0.000 1.087 237 L CA 2.484 57.329 54.840 0.009 0.000 0.757 237 L CB -1.425 40.731 42.059 0.163 0.000 0.896 237 L HN 0.294 nan 8.230 nan 0.000 0.434 238 P HA -0.131 nan 4.420 nan 0.000 0.220 238 P C 1.222 178.603 177.300 0.134 0.000 1.148 238 P CA 1.030 64.272 63.100 0.236 0.000 0.803 238 P CB 0.093 31.932 31.700 0.232 0.000 0.782 239 E N -0.702 119.512 120.200 0.025 0.000 2.204 239 E HA -0.090 4.258 4.350 -0.004 0.000 0.195 239 E C 1.621 178.234 176.600 0.021 0.000 0.990 239 E CA 0.807 57.207 56.400 -0.001 0.000 0.821 239 E CB -0.886 28.778 29.700 -0.060 0.000 0.750 239 E HN 0.263 nan 8.360 nan 0.000 0.477 240 L N -0.503 120.740 121.223 0.034 0.000 2.554 240 L HA 0.099 4.437 4.340 -0.004 0.000 0.226 240 L C 1.347 178.277 176.870 0.099 0.000 1.137 240 L CA 0.360 55.236 54.840 0.059 0.000 0.863 240 L CB -0.055 42.046 42.059 0.070 0.000 0.985 240 L HN 0.170 nan 8.230 nan 0.000 0.451 241 M N -1.131 118.558 119.600 0.148 0.000 2.404 241 M HA 0.288 4.765 4.480 -0.004 0.000 0.271 241 M C 1.169 177.608 176.300 0.231 0.000 1.128 241 M CA 0.342 55.773 55.300 0.217 0.000 0.982 241 M CB 0.952 33.752 32.600 0.333 0.000 1.445 241 M HN 0.237 nan 8.290 nan 0.000 0.495 242 G N 0.178 109.053 108.800 0.125 0.000 2.179 242 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.220 242 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.220 242 G C 0.061 174.967 174.900 0.011 0.000 0.990 242 G CA -0.480 44.662 45.100 0.070 0.000 0.646 242 G HN 0.474 nan 8.290 nan 0.000 0.517 243 c N 1.482 120.092 118.600 0.015 0.000 2.534 243 c HA 0.670 5.237 4.570 -0.004 0.000 0.385 243 c C 0.772 174.849 174.090 -0.022 0.000 1.264 243 c CA -0.402 55.905 56.329 -0.036 0.000 2.342 243 c CB 0.936 43.444 42.510 -0.003 0.000 2.564 243 c HN 0.475 nan 8.230 nan 0.000 0.603 244 K N 1.903 122.281 120.400 -0.037 0.000 2.208 244 K HA 0.432 4.749 4.320 -0.004 0.000 0.247 244 K C -0.207 176.373 176.600 -0.034 0.000 0.953 244 K CA -0.325 55.944 56.287 -0.030 0.000 0.837 244 K CB 1.002 33.485 32.500 -0.028 0.000 1.131 244 K HN 0.803 nan 8.250 nan 0.000 0.431 245 N N 0.000 118.680 118.700 -0.033 0.000 1.763 245 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 245 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 245 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667