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 3gnd_1_A DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.896 174.900 -0.007 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 K N 0.529 120.934 120.400 0.009 0.000 2.316 11 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 11 K C -1.780 174.792 176.600 -0.046 0.000 0.934 11 K CA -0.947 55.303 56.287 -0.062 0.000 0.802 11 K CB 2.533 34.999 32.500 -0.056 0.000 1.171 11 K HN 0.050 nan 8.250 nan 0.000 0.426 12 D N 2.163 122.465 120.400 -0.164 0.000 2.454 12 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 12 D C -0.509 175.693 176.300 -0.163 0.000 1.129 12 D CA -0.509 53.445 54.000 -0.076 0.000 0.877 12 D CB 0.346 41.117 40.800 -0.048 0.000 1.082 12 D HN 0.343 nan 8.370 nan 0.000 0.537 13 F N 1.828 121.779 119.950 0.002 0.000 2.773 13 F HA 0.228 4.755 4.527 -0.000 0.000 0.304 13 F C 1.468 177.270 175.800 0.003 0.000 1.129 13 F CA -0.300 57.701 58.000 0.002 0.000 1.378 13 F CB -0.126 38.875 39.000 0.001 0.000 1.095 13 F HN 0.301 nan 8.300 nan 0.000 0.565 14 R N 1.277 121.854 120.500 0.129 0.000 2.955 14 R HA -0.240 4.099 4.340 -0.000 0.000 0.239 14 R C 1.106 177.462 176.300 0.094 0.000 0.848 14 R CA 0.732 56.883 56.100 0.084 0.000 0.586 14 R CB -1.242 29.086 30.300 0.046 0.000 1.098 14 R HN 0.439 nan 8.270 nan 0.000 0.499 15 T N -2.834 111.781 114.554 0.103 0.000 3.163 15 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 15 T C 0.952 175.678 174.700 0.043 0.000 1.156 15 T CA 0.877 63.020 62.100 0.071 0.000 1.072 15 T CB -0.015 68.882 68.868 0.049 0.000 0.937 15 T HN 0.588 nan 8.240 nan 0.000 0.528 16 D N 0.073 120.498 120.400 0.041 0.000 2.340 16 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 16 D C 0.897 177.213 176.300 0.027 0.000 1.039 16 D CA 0.130 54.147 54.000 0.029 0.000 0.866 16 D CB -0.125 40.690 40.800 0.025 0.000 0.913 16 D HN 0.543 nan 8.370 nan 0.000 0.523 17 Q N 0.903 120.722 119.800 0.033 0.000 2.464 17 Q HA 0.331 4.671 4.340 -0.000 0.000 0.256 17 Q C -2.661 173.358 176.000 0.032 0.000 1.020 17 Q CA -1.982 53.839 55.803 0.029 0.000 0.716 17 Q CB 1.466 30.220 28.738 0.028 0.000 1.230 17 Q HN -0.048 nan 8.270 nan 0.000 0.494 18 P HA -0.045 nan 4.420 nan 0.000 0.269 18 P C -1.022 176.296 177.300 0.029 0.000 1.209 18 P CA -0.200 62.917 63.100 0.028 0.000 0.776 18 P CB 0.551 32.264 31.700 0.021 0.000 0.876 19 Q N 2.019 121.838 119.800 0.032 0.000 2.332 19 Q HA 0.139 4.479 4.340 -0.000 0.000 0.263 19 Q C -0.725 175.293 176.000 0.030 0.000 0.979 19 Q CA 0.225 56.048 55.803 0.032 0.000 0.885 19 Q CB 0.379 29.138 28.738 0.035 0.000 1.218 19 Q HN 0.291 nan 8.270 nan 0.000 0.405 20 K N 3.058 123.477 120.400 0.031 0.000 2.378 20 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 20 K C -1.124 175.498 176.600 0.038 0.000 0.931 20 K CA -0.982 55.323 56.287 0.031 0.000 0.794 20 K CB 1.362 33.879 32.500 0.028 0.000 1.181 20 K HN 0.620 nan 8.250 nan 0.000 0.425 21 N N 2.209 120.933 118.700 0.039 0.000 2.483 21 N HA 0.111 4.851 4.740 -0.000 0.000 0.264 21 N C -0.291 175.251 175.510 0.055 0.000 1.197 21 N CA 0.152 53.231 53.050 0.049 0.000 0.927 21 N CB 0.418 38.933 38.487 0.048 0.000 1.065 21 N HN 0.414 nan 8.380 nan 0.000 0.461 22 I N 3.613 124.224 120.570 0.069 0.000 2.396 22 I HA 0.145 4.314 4.170 -0.000 0.000 0.289 22 I C -1.538 174.634 176.117 0.091 0.000 1.056 22 I CA -1.554 59.790 61.300 0.073 0.000 1.365 22 I CB 0.380 38.429 38.000 0.081 0.000 1.407 22 I HN 0.260 nan 8.210 nan 0.000 0.509 23 P HA 0.108 nan 4.420 nan 0.000 0.271 23 P C -0.919 176.461 177.300 0.134 0.000 1.218 23 P CA -0.186 62.967 63.100 0.089 0.000 0.780 23 P CB 0.419 32.147 31.700 0.046 0.000 0.901 24 F N 1.827 121.765 119.950 -0.021 0.000 2.361 24 F HA 0.273 4.800 4.527 -0.000 0.000 0.364 24 F C 1.249 177.022 175.800 -0.045 0.000 1.117 24 F CA -0.269 57.708 58.000 -0.038 0.000 1.071 24 F CB 1.021 39.990 39.000 -0.051 0.000 1.188 24 F HN 0.330 nan 8.300 nan 0.000 0.464 25 T N 2.830 117.162 114.554 -0.369 0.000 3.060 25 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 25 T C 0.620 175.136 174.700 -0.307 0.000 1.079 25 T CA -0.175 61.779 62.100 -0.244 0.000 1.013 25 T CB -0.244 68.513 68.868 -0.184 0.000 0.975 25 T HN 0.371 nan 8.240 nan 0.000 0.518 26 L N 3.073 123.969 121.223 -0.544 0.000 2.601 26 L HA 0.172 4.512 4.340 -0.000 0.000 0.277 26 L C 0.584 177.312 176.870 -0.237 0.000 1.219 26 L CA -0.012 54.578 54.840 -0.417 0.000 0.915 26 L CB -0.132 41.636 42.059 -0.486 0.000 1.160 26 L HN 0.211 nan 8.230 nan 0.000 0.494 27 K N 5.119 125.378 120.400 -0.236 0.000 2.441 27 K HA 0.055 4.375 4.320 -0.000 0.000 0.273 27 K C 1.086 177.611 176.600 -0.125 0.000 1.090 27 K CA 0.971 57.158 56.287 -0.167 0.000 1.158 27 K CB -0.347 32.044 32.500 -0.181 0.000 0.847 27 K HN 1.028 nan 8.250 nan 0.000 0.483 28 G N 3.117 111.874 108.800 -0.072 0.000 2.168 28 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 28 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 28 G C 0.316 175.208 174.900 -0.013 0.000 0.997 28 G CA 0.257 45.330 45.100 -0.045 0.000 0.708 28 G HN 0.689 nan 8.290 nan 0.000 0.520 29 C N 0.398 119.717 119.300 0.032 0.000 2.849 29 C HA 0.611 5.071 4.460 -0.000 0.000 0.271 29 C C 2.135 177.243 174.990 0.198 0.000 1.519 29 C CA -0.015 59.070 59.018 0.112 0.000 1.783 29 C CB -0.182 27.677 27.740 0.197 0.000 2.869 29 C HN 0.760 nan 8.230 nan 0.000 0.527 30 G N 0.322 109.205 108.800 0.138 0.000 2.985 30 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 30 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 30 G C 0.815 175.742 174.900 0.046 0.000 1.165 30 G CA 0.876 46.064 45.100 0.146 0.000 0.776 30 G HN 0.628 nan 8.290 nan 0.000 0.541 31 A N 0.374 123.200 122.820 0.011 0.000 2.795 31 A HA 0.686 5.006 4.320 -0.000 0.000 0.282 31 A C -0.184 177.380 177.584 -0.033 0.000 0.964 31 A CA -0.365 51.666 52.037 -0.011 0.000 1.045 31 A CB 0.098 19.096 19.000 -0.003 0.000 1.174 31 A HN 0.191 nan 8.150 nan 0.000 0.493 32 L N -0.377 120.802 121.223 -0.072 0.000 2.333 32 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 32 L C -0.051 176.756 176.870 -0.104 0.000 1.010 32 L CA -1.123 53.666 54.840 -0.085 0.000 0.818 32 L CB 1.609 43.607 42.059 -0.102 0.000 1.306 32 L HN 0.299 nan 8.230 nan 0.000 0.430 33 D N 0.061 120.427 120.400 -0.056 0.000 2.390 33 D HA -0.130 4.510 4.640 -0.000 0.000 0.236 33 D C 0.574 176.861 176.300 -0.021 0.000 1.189 33 D CA 0.435 54.428 54.000 -0.011 0.000 0.887 33 D CB 0.769 41.584 40.800 0.024 0.000 1.198 33 D HN 0.412 nan 8.370 nan 0.000 0.444 34 W N 2.233 123.463 121.300 -0.117 0.000 2.317 34 W HA -0.165 4.495 4.660 -0.000 0.000 0.318 34 W C 2.184 178.636 176.519 -0.112 0.000 1.227 34 W CA 2.177 59.445 57.345 -0.129 0.000 1.269 34 W CB -0.645 28.765 29.460 -0.084 0.000 1.155 34 W HN 0.566 nan 8.180 nan 0.000 0.484 35 G N 0.175 109.168 108.800 0.321 0.000 2.476 35 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 35 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 35 G C 1.473 176.348 174.900 -0.041 0.000 1.164 35 G CA 1.290 46.514 45.100 0.208 0.000 0.768 35 G HN 0.392 nan 8.290 nan 0.000 0.560 36 M N -0.053 119.510 119.600 -0.061 0.000 2.132 36 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 36 M C 2.774 178.975 176.300 -0.165 0.000 1.065 36 M CA 1.509 56.759 55.300 -0.083 0.000 1.122 36 M CB -0.126 32.438 32.600 -0.059 0.000 1.365 36 M HN 0.271 nan 8.290 nan 0.000 0.411 37 Q N -0.969 118.631 119.800 -0.333 0.000 2.135 37 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 37 Q C 2.170 177.931 176.000 -0.399 0.000 0.981 37 Q CA 1.842 57.329 55.803 -0.528 0.000 0.856 37 Q CB -0.276 27.784 28.738 -1.130 0.000 0.902 37 Q HN 0.583 nan 8.270 nan 0.000 0.425 38 S N 0.563 115.926 115.700 -0.563 0.000 2.356 38 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 38 S C 1.866 176.357 174.600 -0.182 0.000 1.032 38 S CA 0.989 58.883 58.200 -0.511 0.000 1.005 38 S CB 0.021 62.795 63.200 -0.709 0.000 0.867 38 S HN 0.289 nan 8.310 nan 0.000 0.449 39 R N 0.342 120.775 120.500 -0.110 0.000 2.096 39 R HA 0.003 4.342 4.340 -0.000 0.000 0.235 39 R C 2.376 178.682 176.300 0.010 0.000 1.127 39 R CA 1.541 57.620 56.100 -0.034 0.000 0.968 39 R CB -0.583 29.707 30.300 -0.018 0.000 0.861 39 R HN 0.420 nan 8.270 nan 0.000 0.440 40 L N 0.209 121.463 121.223 0.052 0.000 2.141 40 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 40 L C 2.168 179.176 176.870 0.230 0.000 1.094 40 L CA 1.030 55.984 54.840 0.189 0.000 0.763 40 L CB -0.205 42.002 42.059 0.247 0.000 0.908 40 L HN 0.118 nan 8.230 nan 0.000 0.437 41 S N -0.692 115.105 115.700 0.161 0.000 2.481 41 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 41 S C 1.951 176.590 174.600 0.065 0.000 0.996 41 S CA 0.611 58.895 58.200 0.140 0.000 0.942 41 S CB -0.117 63.152 63.200 0.115 0.000 0.768 41 S HN 0.363 nan 8.310 nan 0.000 0.520 42 R N 0.510 121.025 120.500 0.025 0.000 2.115 42 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 42 R C 1.842 178.116 176.300 -0.042 0.000 1.100 42 R CA 0.974 57.069 56.100 -0.007 0.000 0.980 42 R CB -0.287 30.003 30.300 -0.017 0.000 0.875 42 R HN 0.419 nan 8.270 nan 0.000 0.445 43 I N -0.518 120.006 120.570 -0.076 0.000 2.385 43 I HA -0.084 4.086 4.170 -0.000 0.000 0.244 43 I C 0.174 176.066 176.117 -0.375 0.000 1.089 43 I CA 0.637 61.772 61.300 -0.275 0.000 1.410 43 I CB 0.133 37.878 38.000 -0.424 0.000 1.117 43 I HN -0.102 nan 8.210 nan 0.000 0.429 44 F N 2.126 122.081 119.950 0.009 0.000 2.371 44 F HA 0.238 4.765 4.527 -0.000 0.000 0.363 44 F C 0.630 176.430 175.800 -0.001 0.000 1.122 44 F CA -0.929 57.073 58.000 0.003 0.000 1.129 44 F CB -0.123 38.859 39.000 -0.030 0.000 1.173 44 F HN -0.022 nan 8.300 nan 0.000 0.489 45 N N 5.840 124.641 118.700 0.168 0.000 2.315 45 N HA -0.069 4.671 4.740 -0.000 0.000 0.270 45 N C -1.716 173.836 175.510 0.069 0.000 1.329 45 N CA -0.902 52.207 53.050 0.099 0.000 0.860 45 N CB 0.943 39.493 38.487 0.106 0.000 1.095 45 N HN 0.230 nan 8.380 nan 0.000 0.487 46 P HA -0.160 nan 4.420 nan 0.000 0.218 46 P C 1.052 178.332 177.300 -0.034 0.000 1.148 46 P CA 1.372 64.454 63.100 -0.031 0.000 0.822 46 P CB 0.350 32.043 31.700 -0.011 0.000 0.784 47 K N -0.607 119.792 120.400 -0.001 0.000 1.973 47 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 47 K C 2.164 178.771 176.600 0.012 0.000 1.045 47 K CA 2.337 58.627 56.287 0.005 0.000 0.937 47 K CB -1.784 30.727 32.500 0.018 0.000 0.721 47 K HN 0.289 nan 8.250 nan 0.000 0.438 48 T N -2.424 112.160 114.554 0.050 0.000 3.043 48 T HA 0.113 4.463 4.350 -0.000 0.000 0.263 48 T C 1.422 176.138 174.700 0.027 0.000 1.094 48 T CA 1.047 63.184 62.100 0.060 0.000 1.127 48 T CB -0.055 68.909 68.868 0.159 0.000 0.905 48 T HN 0.440 nan 8.240 nan 0.000 0.490 49 G N 1.255 110.077 108.800 0.036 0.000 2.153 49 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 49 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 49 G C -0.062 174.893 174.900 0.093 0.000 0.994 49 G CA 0.593 45.696 45.100 0.004 0.000 0.698 49 G HN 0.735 nan 8.290 nan 0.000 0.521 50 K N -1.194 119.299 120.400 0.155 0.000 2.378 50 K HA 0.823 5.143 4.320 -0.000 0.000 0.244 50 K C -0.596 176.100 176.600 0.160 0.000 1.039 50 K CA -0.443 55.926 56.287 0.137 0.000 0.863 50 K CB 2.152 34.570 32.500 -0.137 0.000 1.326 50 K HN 0.117 nan 8.250 nan 0.000 0.460 51 T N -0.013 114.545 114.554 0.007 0.000 2.956 51 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 51 T C -1.808 172.847 174.700 -0.075 0.000 1.151 51 T CA -0.601 61.466 62.100 -0.055 0.000 1.024 51 T CB 1.313 69.978 68.868 -0.339 0.000 1.140 51 T HN 0.175 nan 8.240 nan 0.000 0.473 52 V N 5.745 125.677 119.914 0.031 0.000 2.334 52 V HA 0.512 4.632 4.120 -0.000 0.000 0.281 52 V C 0.059 176.177 176.094 0.041 0.000 1.016 52 V CA -0.642 61.677 62.300 0.032 0.000 0.832 52 V CB 1.179 33.060 31.823 0.098 0.000 0.999 52 V HN 0.899 nan 8.190 nan 0.000 0.439 53 M N 5.716 125.328 119.600 0.019 0.000 2.149 53 M HA 0.540 5.020 4.480 -0.000 0.000 0.342 53 M C -1.097 175.269 176.300 0.111 0.000 1.068 53 M CA -0.943 54.378 55.300 0.034 0.000 0.991 53 M CB 1.439 34.025 32.600 -0.023 0.000 1.596 53 M HN 0.590 nan 8.290 nan 0.000 0.439 54 L N 5.751 127.087 121.223 0.188 0.000 2.261 54 L HA 0.633 4.972 4.340 -0.000 0.000 0.289 54 L C -0.756 176.373 176.870 0.432 0.000 1.059 54 L CA 0.145 55.175 54.840 0.316 0.000 0.816 54 L CB 0.758 43.040 42.059 0.373 0.000 1.191 54 L HN 0.732 nan 8.230 nan 0.000 0.431 55 A N 5.780 128.857 122.820 0.429 0.000 2.260 55 A HA 0.626 4.946 4.320 -0.000 0.000 0.314 55 A C -0.508 177.506 177.584 0.716 0.000 1.257 55 A CA -0.485 51.779 52.037 0.377 0.000 0.871 55 A CB -0.157 18.979 19.000 0.227 0.000 1.166 55 A HN 0.807 nan 8.150 nan 0.000 0.522 56 F N 1.258 121.404 119.950 0.326 0.000 2.619 56 F HA 0.299 4.826 4.527 -0.000 0.000 0.382 56 F C 0.319 176.288 175.800 0.282 0.000 1.466 56 F CA -0.863 57.355 58.000 0.363 0.000 1.137 56 F CB 0.533 39.638 39.000 0.174 0.000 1.205 56 F HN 0.426 nan 8.300 nan 0.000 0.525 57 D N -0.993 119.467 120.400 0.100 0.000 2.349 57 D HA -0.095 4.545 4.640 -0.000 0.000 0.214 57 D C 1.361 177.825 176.300 0.273 0.000 1.063 57 D CA 0.233 54.285 54.000 0.088 0.000 0.847 57 D CB -0.774 40.025 40.800 -0.001 0.000 0.933 57 D HN 0.528 nan 8.370 nan 0.000 0.513 58 H N 1.080 120.274 119.070 0.206 0.000 2.431 58 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 58 H C 2.112 177.352 175.328 -0.147 0.000 1.115 58 H CA 1.463 57.552 56.048 0.069 0.000 1.277 58 H CB -0.349 29.457 29.762 0.074 0.000 1.372 58 H HN 0.378 nan 8.280 nan 0.000 0.516 59 G N 1.229 110.090 108.800 0.102 0.000 2.498 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 59 G C 1.512 176.424 174.900 0.020 0.000 1.119 59 G CA 0.719 45.820 45.100 0.003 0.000 0.766 59 G HN 0.672 nan 8.290 nan 0.000 0.552 60 Y N 0.726 121.073 120.300 0.079 0.000 2.384 60 Y HA 0.018 4.568 4.550 -0.000 0.000 0.289 60 Y C 1.731 177.774 175.900 0.238 0.000 1.152 60 Y CA 1.139 59.326 58.100 0.144 0.000 1.258 60 Y CB -0.497 38.061 38.460 0.163 0.000 0.979 60 Y HN 0.312 nan 8.280 nan 0.000 0.549 61 F N -1.876 117.819 119.950 -0.424 0.000 2.915 61 F HA 0.429 4.956 4.527 -0.000 0.000 0.347 61 F C 1.153 176.856 175.800 -0.163 0.000 1.104 61 F CA -0.486 57.340 58.000 -0.289 0.000 1.126 61 F CB -0.117 38.619 39.000 -0.440 0.000 1.145 61 F HN -0.049 nan 8.300 nan 0.000 0.541 62 Q N 1.512 120.879 119.800 -0.721 0.000 2.317 62 Q HA 0.419 4.759 4.340 -0.000 0.000 0.220 62 Q C 1.244 177.108 176.000 -0.226 0.000 0.873 62 Q CA 0.248 55.731 55.803 -0.533 0.000 0.936 62 Q CB 1.201 29.544 28.738 -0.658 0.000 1.105 62 Q HN 0.595 nan 8.270 nan 0.000 0.520 63 G N 2.246 110.960 108.800 -0.145 0.000 2.598 63 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 63 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 63 G C -2.539 172.322 174.900 -0.064 0.000 1.302 63 G CA -0.774 44.286 45.100 -0.067 0.000 0.903 63 G HN 0.115 nan 8.290 nan 0.000 0.575 64 P HA 0.353 nan 4.420 nan 0.000 0.263 64 P C 0.330 177.597 177.300 -0.056 0.000 1.601 64 P CA 0.434 63.507 63.100 -0.044 0.000 1.161 64 P CB 0.590 32.272 31.700 -0.031 0.000 1.730 65 T N 2.254 116.765 114.554 -0.071 0.000 2.860 65 T HA 0.107 4.457 4.350 -0.000 0.000 0.299 65 T C 0.273 174.940 174.700 -0.055 0.000 1.045 65 T CA 0.029 62.090 62.100 -0.065 0.000 1.071 65 T CB -0.037 68.788 68.868 -0.071 0.000 0.985 65 T HN 0.153 nan 8.240 nan 0.000 0.537 66 T N 3.505 118.050 114.554 -0.015 0.000 2.871 66 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 66 T C 1.437 176.162 174.700 0.041 0.000 0.998 66 T CA 0.890 62.995 62.100 0.009 0.000 1.162 66 T CB 0.032 68.918 68.868 0.029 0.000 0.947 66 T HN 1.098 nan 8.240 nan 0.000 0.536 67 G N 2.777 111.576 108.800 -0.002 0.000 2.234 67 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 67 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 67 G C 0.546 175.286 174.900 -0.265 0.000 0.997 67 G CA -0.052 45.047 45.100 -0.002 0.000 0.623 67 G HN 0.659 nan 8.290 nan 0.000 0.514 68 L N 0.519 121.560 121.223 -0.305 0.000 3.066 68 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 68 L C 1.844 178.624 176.870 -0.150 0.000 1.232 68 L CA 0.008 54.652 54.840 -0.327 0.000 1.031 68 L CB 0.519 42.354 42.059 -0.375 0.000 1.379 68 L HN 0.111 nan 8.230 nan 0.000 0.563 69 E N 0.723 120.858 120.200 -0.109 0.000 2.077 69 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 69 E C 0.563 177.130 176.600 -0.055 0.000 0.989 69 E CA 1.046 57.407 56.400 -0.064 0.000 0.800 69 E CB 0.166 29.837 29.700 -0.048 0.000 0.746 69 E HN 0.116 nan 8.360 nan 0.000 0.452 70 R N 0.886 121.343 120.500 -0.072 0.000 2.564 70 R HA 0.209 4.549 4.340 -0.000 0.000 0.282 70 R C 0.452 176.700 176.300 -0.085 0.000 1.573 70 R CA -0.188 55.876 56.100 -0.060 0.000 1.588 70 R CB 0.400 30.669 30.300 -0.052 0.000 1.154 70 R HN 0.119 nan 8.270 nan 0.000 0.606 71 I N 1.365 121.894 120.570 -0.068 0.000 2.248 71 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 71 I C 1.915 177.973 176.117 -0.099 0.000 1.107 71 I CA 1.700 62.945 61.300 -0.092 0.000 1.373 71 I CB -0.578 37.450 38.000 0.046 0.000 1.055 71 I HN 0.438 nan 8.210 nan 0.000 0.418 72 D N 0.595 120.974 120.400 -0.035 0.000 2.263 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 72 D C 1.979 178.235 176.300 -0.074 0.000 0.971 72 D CA 1.277 55.263 54.000 -0.024 0.000 0.867 72 D CB -0.185 40.619 40.800 0.007 0.000 0.929 72 D HN 0.413 nan 8.370 nan 0.000 0.492 73 I N -0.275 120.239 120.570 -0.094 0.000 3.345 73 I HA -0.036 4.134 4.170 -0.000 0.000 0.258 73 I C 1.737 177.774 176.117 -0.134 0.000 1.134 73 I CA -0.003 61.239 61.300 -0.097 0.000 1.457 73 I CB 0.013 37.972 38.000 -0.067 0.000 1.425 73 I HN -0.192 nan 8.210 nan 0.000 0.461 74 N N 1.151 119.766 118.700 -0.142 0.000 2.171 74 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 74 N C 1.671 177.045 175.510 -0.227 0.000 1.021 74 N CA 1.295 54.255 53.050 -0.149 0.000 0.854 74 N CB 0.020 38.435 38.487 -0.119 0.000 0.994 74 N HN 0.201 nan 8.380 nan 0.000 0.426 75 I N 0.611 120.980 120.570 -0.335 0.000 2.852 75 I HA 0.127 4.297 4.170 -0.000 0.000 0.264 75 I C 2.157 177.696 176.117 -0.963 0.000 1.179 75 I CA 0.183 61.160 61.300 -0.540 0.000 1.480 75 I CB -1.520 36.101 38.000 -0.632 0.000 1.111 75 I HN -0.054 nan 8.210 nan 0.000 0.441 76 A N 2.615 124.947 122.820 -0.813 0.000 1.884 76 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 76 A C -0.083 177.035 177.584 -0.777 0.000 1.197 76 A CA 2.071 53.532 52.037 -0.960 0.000 0.637 76 A CB -2.205 16.603 19.000 -0.320 0.000 0.827 76 A HN 0.302 nan 8.150 nan 0.000 0.450 77 P HA -0.013 nan 4.420 nan 0.000 0.234 77 P C 0.897 178.140 177.300 -0.095 0.000 1.167 77 P CA 0.666 63.657 63.100 -0.182 0.000 0.763 77 P CB -0.055 31.585 31.700 -0.100 0.000 0.835 78 L N -3.520 117.560 121.223 -0.240 0.000 2.513 78 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 78 L C 1.827 178.761 176.870 0.107 0.000 1.096 78 L CA 0.191 55.031 54.840 -0.000 0.000 0.857 78 L CB -0.634 41.392 42.059 -0.055 0.000 1.026 78 L HN -0.113 nan 8.230 nan 0.000 0.469 79 F N 1.761 121.724 119.950 0.021 0.000 2.043 79 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 79 F C 2.621 178.420 175.800 -0.002 0.000 1.121 79 F CA 1.673 59.683 58.000 0.016 0.000 1.199 79 F CB -1.169 37.831 39.000 0.000 0.000 0.968 79 F HN 0.271 nan 8.300 nan 0.000 0.478 80 E N -0.603 119.663 120.200 0.110 0.000 2.171 80 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 80 E C 1.364 177.865 176.600 -0.164 0.000 0.997 80 E CA 1.910 58.257 56.400 -0.088 0.000 0.810 80 E CB -0.887 28.668 29.700 -0.242 0.000 0.738 80 E HN 0.538 nan 8.360 nan 0.000 0.467 81 H N 0.602 119.729 119.070 0.095 0.000 2.543 81 H HA 0.408 4.964 4.556 -0.000 0.000 0.269 81 H C 0.284 175.672 175.328 0.100 0.000 1.005 81 H CA 0.587 56.685 56.048 0.084 0.000 1.146 81 H CB 0.152 29.957 29.762 0.071 0.000 1.353 81 H HN 0.238 nan 8.280 nan 0.000 0.595 82 A N 0.505 123.436 122.820 0.186 0.000 2.340 82 A HA 0.268 4.588 4.320 -0.000 0.000 0.331 82 A C 0.411 178.060 177.584 0.108 0.000 1.140 82 A CA -0.698 51.440 52.037 0.168 0.000 0.801 82 A CB 1.315 20.442 19.000 0.211 0.000 1.234 82 A HN -0.025 nan 8.150 nan 0.000 0.469 83 D N -0.173 120.281 120.400 0.091 0.000 2.097 83 D HA 0.044 4.684 4.640 -0.000 0.000 0.197 83 D C 0.603 176.912 176.300 0.016 0.000 0.984 83 D CA 2.168 56.195 54.000 0.045 0.000 0.826 83 D CB 0.179 41.013 40.800 0.056 0.000 0.973 83 D HN 0.420 nan 8.370 nan 0.000 0.460 84 V N 0.111 120.037 119.914 0.020 0.000 2.971 84 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 84 V C -1.656 174.468 176.094 0.049 0.000 1.130 84 V CA -0.909 61.389 62.300 -0.004 0.000 0.964 84 V CB 2.004 33.781 31.823 -0.076 0.000 1.029 84 V HN -0.074 nan 8.190 nan 0.000 0.427 85 L N 6.068 127.312 121.223 0.036 0.000 2.307 85 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 85 L C -0.209 176.631 176.870 -0.050 0.000 1.051 85 L CA -0.455 54.445 54.840 0.099 0.000 0.804 85 L CB 1.646 43.745 42.059 0.067 0.000 1.197 85 L HN 0.799 nan 8.230 nan 0.000 0.431 86 M N 5.300 124.826 119.600 -0.122 0.000 2.190 86 M HA 0.623 5.102 4.480 -0.000 0.000 0.312 86 M C -0.781 175.175 176.300 -0.574 0.000 0.990 86 M CA -0.134 55.012 55.300 -0.257 0.000 0.927 86 M CB 1.253 33.772 32.600 -0.134 0.000 1.571 86 M HN 0.904 nan 8.290 nan 0.000 0.427 87 C N 0.444 119.451 119.300 -0.489 0.000 3.253 87 C HA 0.859 5.319 4.460 -0.000 0.000 0.362 87 C C 0.179 175.013 174.990 -0.260 0.000 1.487 87 C CA -0.134 58.564 59.018 -0.534 0.000 1.179 87 C CB 1.222 28.394 27.740 -0.947 0.000 1.660 87 C HN 0.994 nan 8.230 nan 0.000 0.438 88 T N -1.153 113.306 114.554 -0.159 0.000 2.847 88 T HA 0.439 4.789 4.350 -0.000 0.000 0.279 88 T C 1.149 175.809 174.700 -0.066 0.000 0.984 88 T CA 0.076 62.123 62.100 -0.089 0.000 0.988 88 T CB 0.821 69.680 68.868 -0.014 0.000 1.040 88 T HN 1.165 nan 8.240 nan 0.000 0.528 89 R N 0.354 120.824 120.500 -0.050 0.000 2.148 89 R HA 0.066 4.406 4.340 -0.000 0.000 0.227 89 R C 2.168 178.465 176.300 -0.006 0.000 1.103 89 R CA 1.278 57.359 56.100 -0.032 0.000 0.983 89 R CB -1.158 29.124 30.300 -0.030 0.000 0.874 89 R HN 0.706 nan 8.270 nan 0.000 0.451 90 G N 2.048 110.853 108.800 0.008 0.000 2.434 90 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 90 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 90 G C 1.458 176.383 174.900 0.041 0.000 1.202 90 G CA 0.596 45.712 45.100 0.027 0.000 0.788 90 G HN 0.129 nan 8.290 nan 0.000 0.539 91 I N 0.575 121.178 120.570 0.055 0.000 2.226 91 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 91 I C 2.709 178.882 176.117 0.093 0.000 1.100 91 I CA 0.673 62.031 61.300 0.097 0.000 1.374 91 I CB -1.081 37.009 38.000 0.150 0.000 1.057 91 I HN 0.111 nan 8.210 nan 0.000 0.413 92 L N 1.182 122.430 121.223 0.041 0.000 1.978 92 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 92 L C 2.779 179.663 176.870 0.022 0.000 1.075 92 L CA 2.031 56.880 54.840 0.015 0.000 0.767 92 L CB -0.618 41.421 42.059 -0.032 0.000 0.890 92 L HN 0.141 nan 8.230 nan 0.000 0.434 93 R N -1.010 119.500 120.500 0.018 0.000 2.092 93 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 93 R C 2.339 178.658 176.300 0.031 0.000 1.119 93 R CA 1.500 57.610 56.100 0.018 0.000 0.970 93 R CB -0.416 29.892 30.300 0.012 0.000 0.864 93 R HN 0.668 nan 8.270 nan 0.000 0.440 94 S N -0.036 115.690 115.700 0.043 0.000 2.377 94 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 94 S C 1.897 176.534 174.600 0.061 0.000 1.030 94 S CA 1.015 59.244 58.200 0.047 0.000 0.970 94 S CB 0.061 63.290 63.200 0.049 0.000 0.830 94 S HN 0.258 nan 8.310 nan 0.000 0.473 95 V N -2.154 117.813 119.914 0.088 0.000 3.411 95 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 95 V C -0.001 176.192 176.094 0.165 0.000 1.543 95 V CA -0.517 61.850 62.300 0.113 0.000 1.028 95 V CB 0.242 32.134 31.823 0.116 0.000 0.840 95 V HN 0.230 nan 8.190 nan 0.000 0.435 96 V N 4.212 124.209 119.914 0.139 0.000 2.368 96 V HA 0.425 4.545 4.120 -0.000 0.000 0.266 96 V C -2.257 173.864 176.094 0.044 0.000 1.045 96 V CA -1.363 60.990 62.300 0.088 0.000 0.899 96 V CB 0.790 32.581 31.823 -0.053 0.000 1.006 96 V HN 0.373 nan 8.190 nan 0.000 0.470 97 P HA 0.225 nan 4.420 nan 0.000 0.271 97 P C -2.119 175.188 177.300 0.011 0.000 1.226 97 P CA -1.533 61.598 63.100 0.053 0.000 0.765 97 P CB 0.408 32.157 31.700 0.081 0.000 0.835 98 P HA -0.195 nan 4.420 nan 0.000 0.217 98 P C 1.105 178.402 177.300 -0.005 0.000 1.148 98 P CA 1.509 64.603 63.100 -0.009 0.000 0.828 98 P CB -0.294 31.405 31.700 -0.002 0.000 0.783 99 A N -1.131 121.695 122.820 0.010 0.000 2.248 99 A HA -0.096 4.224 4.320 -0.000 0.000 0.210 99 A C 1.948 179.543 177.584 0.018 0.000 1.174 99 A CA 1.447 53.492 52.037 0.014 0.000 0.750 99 A CB -1.647 17.365 19.000 0.021 0.000 0.780 99 A HN 0.157 nan 8.150 nan 0.000 0.478 100 T N 0.540 115.104 114.554 0.017 0.000 2.897 100 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 100 T C 1.057 175.758 174.700 0.002 0.000 1.084 100 T CA 1.099 63.213 62.100 0.024 0.000 1.123 100 T CB -0.465 68.386 68.868 -0.029 0.000 0.865 100 T HN 0.683 nan 8.240 nan 0.000 0.496 101 N N 1.111 119.805 118.700 -0.010 0.000 2.707 101 N HA -0.177 4.563 4.740 -0.000 0.000 0.253 101 N C -0.510 174.992 175.510 -0.013 0.000 0.998 101 N CA 0.477 53.521 53.050 -0.009 0.000 0.751 101 N CB -0.653 37.834 38.487 0.000 0.000 0.920 101 N HN 0.280 nan 8.380 nan 0.000 0.539 102 R N 0.243 120.725 120.500 -0.029 0.000 2.621 102 R HA 0.610 4.950 4.340 -0.000 0.000 0.292 102 R C -2.443 173.833 176.300 -0.041 0.000 0.969 102 R CA -1.937 54.147 56.100 -0.027 0.000 0.887 102 R CB 1.052 31.337 30.300 -0.024 0.000 1.180 102 R HN -0.003 nan 8.270 nan 0.000 0.450 103 P HA 0.071 nan 4.420 nan 0.000 0.268 103 P C -0.889 176.377 177.300 -0.057 0.000 1.205 103 P CA -0.313 62.761 63.100 -0.043 0.000 0.771 103 P CB 0.630 32.302 31.700 -0.045 0.000 0.858 104 V N 0.721 120.596 119.914 -0.065 0.000 2.769 104 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 104 V C -0.601 175.442 176.094 -0.085 0.000 1.061 104 V CA -0.970 61.280 62.300 -0.082 0.000 0.931 104 V CB 2.273 34.040 31.823 -0.094 0.000 1.010 104 V HN 0.203 nan 8.190 nan 0.000 0.433 105 V N 4.952 124.805 119.914 -0.102 0.000 2.407 105 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 105 V C -0.099 175.921 176.094 -0.122 0.000 1.018 105 V CA -0.421 61.819 62.300 -0.100 0.000 0.842 105 V CB 1.415 33.179 31.823 -0.098 0.000 0.996 105 V HN 0.825 nan 8.190 nan 0.000 0.426 106 L N 4.590 125.747 121.223 -0.110 0.000 2.290 106 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 106 L C 0.654 177.440 176.870 -0.140 0.000 1.078 106 L CA -0.651 54.115 54.840 -0.124 0.000 0.815 106 L CB 1.043 43.044 42.059 -0.097 0.000 1.162 106 L HN 0.601 nan 8.230 nan 0.000 0.435 107 R N 3.697 124.092 120.500 -0.175 0.000 2.473 107 R HA 0.086 4.426 4.340 -0.000 0.000 0.315 107 R C 0.137 176.308 176.300 -0.216 0.000 0.972 107 R CA 0.482 56.442 56.100 -0.233 0.000 1.047 107 R CB 0.446 30.563 30.300 -0.305 0.000 0.932 107 R HN 0.668 nan 8.270 nan 0.000 0.411 108 A N 3.386 126.087 122.820 -0.199 0.000 2.594 108 A HA 0.293 4.613 4.320 -0.000 0.000 0.287 108 A C -0.436 177.058 177.584 -0.150 0.000 1.227 108 A CA 0.154 52.103 52.037 -0.146 0.000 0.952 108 A CB -0.141 18.798 19.000 -0.101 0.000 1.161 108 A HN 0.784 nan 8.150 nan 0.000 0.524 109 S N -2.046 113.512 115.700 -0.236 0.000 2.661 109 S HA 0.955 5.425 4.470 -0.000 0.000 0.285 109 S C -0.005 174.471 174.600 -0.208 0.000 1.138 109 S CA -0.192 57.905 58.200 -0.172 0.000 0.855 109 S CB 1.794 64.927 63.200 -0.113 0.000 1.136 109 S HN 1.690 nan 8.310 nan 0.000 0.484 110 G N -0.587 108.216 108.800 0.004 0.000 2.367 110 G HA2 0.584 4.544 3.960 -0.000 0.000 0.272 110 G HA3 0.584 4.544 3.960 -0.000 0.000 0.272 110 G C 0.046 175.023 174.900 0.128 0.000 1.271 110 G CA 0.449 45.663 45.100 0.190 0.000 0.893 110 G HN 2.201 nan 8.290 nan 0.000 0.485 111 A N -1.085 121.816 122.820 0.134 0.000 3.080 111 A HA -0.066 4.254 4.320 -0.000 0.000 0.254 111 A C 0.485 178.090 177.584 0.034 0.000 1.277 111 A CA 2.080 54.154 52.037 0.062 0.000 1.065 111 A CB -2.460 16.548 19.000 0.014 0.000 1.160 111 A HN 2.543 nan 8.150 nan 0.000 0.886 112 N N -0.018 118.728 118.700 0.076 0.000 2.531 112 N HA 0.833 5.573 4.740 -0.000 0.000 0.290 112 N C -0.368 175.207 175.510 0.108 0.000 1.257 112 N CA 0.162 53.227 53.050 0.024 0.000 0.863 112 N CB 1.604 40.052 38.487 -0.065 0.000 1.320 112 N HN 1.340 nan 8.380 nan 0.000 0.538 113 S N -1.977 113.787 115.700 0.106 0.000 2.615 113 S HA 0.332 4.802 4.470 -0.000 0.000 0.269 113 S C 0.806 175.525 174.600 0.198 0.000 1.161 113 S CA -0.804 57.505 58.200 0.181 0.000 0.817 113 S CB 0.042 63.300 63.200 0.098 0.000 1.131 113 S HN 0.647 nan 8.310 nan 0.000 0.467 114 I N -0.696 119.989 120.570 0.191 0.000 3.176 114 I HA 0.172 4.342 4.170 -0.000 0.000 0.275 114 I C 1.073 177.238 176.117 0.080 0.000 1.298 114 I CA 0.745 62.134 61.300 0.149 0.000 1.445 114 I CB -0.589 37.460 38.000 0.082 0.000 1.075 114 I HN 0.523 nan 8.210 nan 0.000 0.482 115 L N 1.003 122.263 121.223 0.061 0.000 2.592 115 L HA 0.397 4.737 4.340 -0.000 0.000 0.227 115 L C 1.196 178.087 176.870 0.035 0.000 1.127 115 L CA 0.100 54.964 54.840 0.041 0.000 0.884 115 L CB -0.253 41.825 42.059 0.031 0.000 1.065 115 L HN 0.444 nan 8.230 nan 0.000 0.457 116 A N -0.389 122.453 122.820 0.037 0.000 2.681 116 A HA 0.472 4.792 4.320 -0.000 0.000 0.278 116 A C -0.867 176.726 177.584 0.015 0.000 1.272 116 A CA -0.438 51.613 52.037 0.023 0.000 0.750 116 A CB 0.616 19.623 19.000 0.012 0.000 1.351 116 A HN 0.012 nan 8.150 nan 0.000 0.514 117 E N -0.035 120.170 120.200 0.009 0.000 2.328 117 E HA 0.193 4.543 4.350 -0.000 0.000 0.265 117 E C 0.577 177.127 176.600 -0.084 0.000 1.057 117 E CA -0.132 56.272 56.400 0.005 0.000 0.916 117 E CB 0.531 30.298 29.700 0.112 0.000 0.993 117 E HN 0.584 nan 8.360 nan 0.000 0.446 118 L N 4.061 125.216 121.223 -0.114 0.000 2.083 118 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 118 L C 1.777 178.338 176.870 -0.515 0.000 1.083 118 L CA 2.364 57.067 54.840 -0.229 0.000 0.752 118 L CB -0.487 41.484 42.059 -0.147 0.000 0.899 118 L HN 0.674 nan 8.230 nan 0.000 0.433 119 S N -1.352 113.981 115.700 -0.612 0.000 2.650 119 S HA 0.008 4.478 4.470 -0.000 0.000 0.219 119 S C 1.052 175.371 174.600 -0.467 0.000 0.960 119 S CA 0.021 57.562 58.200 -1.098 0.000 0.925 119 S CB -0.974 61.803 63.200 -0.705 0.000 0.775 119 S HN 0.509 nan 8.310 nan 0.000 0.525 120 N N 2.892 121.343 118.700 -0.414 0.000 3.124 120 N HA 0.175 4.915 4.740 -0.000 0.000 0.284 120 N C -0.879 174.437 175.510 -0.323 0.000 1.209 120 N CA -0.026 52.639 53.050 -0.643 0.000 1.149 120 N CB -0.159 37.820 38.487 -0.846 0.000 1.434 120 N HN 0.538 nan 8.380 nan 0.000 0.529 121 E N 0.172 120.280 120.200 -0.153 0.000 2.191 121 E HA 0.656 5.006 4.350 -0.000 0.000 0.274 121 E C -0.799 175.791 176.600 -0.017 0.000 0.948 121 E CA -0.945 55.445 56.400 -0.016 0.000 0.802 121 E CB 1.691 31.467 29.700 0.128 0.000 1.137 121 E HN 0.452 nan 8.360 nan 0.000 0.397 122 A N 1.901 124.715 122.820 -0.010 0.000 2.346 122 A HA 0.533 4.853 4.320 -0.000 0.000 0.313 122 A C -0.475 177.102 177.584 -0.011 0.000 1.140 122 A CA -0.677 51.353 52.037 -0.011 0.000 0.826 122 A CB 0.994 19.985 19.000 -0.016 0.000 1.332 122 A HN 0.398 nan 8.150 nan 0.000 0.457 123 V N 0.867 120.772 119.914 -0.016 0.000 2.585 123 V HA 0.302 4.422 4.120 -0.000 0.000 0.296 123 V C 1.291 177.368 176.094 -0.028 0.000 1.035 123 V CA 0.987 63.271 62.300 -0.028 0.000 1.084 123 V CB 0.803 32.611 31.823 -0.026 0.000 0.953 123 V HN 1.106 nan 8.190 nan 0.000 0.483 124 A N 5.544 128.337 122.820 -0.045 0.000 2.303 124 A HA 0.568 4.888 4.320 -0.000 0.000 0.217 124 A C 0.227 177.790 177.584 -0.036 0.000 1.205 124 A CA 0.310 52.324 52.037 -0.038 0.000 0.875 124 A CB 0.010 18.974 19.000 -0.060 0.000 0.910 124 A HN 0.957 nan 8.150 nan 0.000 0.501 125 L N -2.882 118.316 121.223 -0.041 0.000 2.549 125 L HA 0.645 4.985 4.340 -0.000 0.000 0.259 125 L C -0.346 176.506 176.870 -0.030 0.000 0.934 125 L CA -0.775 54.045 54.840 -0.033 0.000 0.865 125 L CB 0.911 42.946 42.059 -0.041 0.000 1.352 125 L HN 0.088 nan 8.230 nan 0.000 0.410 126 S N 1.990 117.677 115.700 -0.022 0.000 2.572 126 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 126 S C 1.124 175.712 174.600 -0.021 0.000 1.341 126 S CA 0.011 58.200 58.200 -0.019 0.000 1.043 126 S CB 0.800 63.992 63.200 -0.013 0.000 0.887 126 S HN 0.937 nan 8.310 nan 0.000 0.516 127 M N 1.712 121.301 119.600 -0.019 0.000 2.149 127 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 127 M C 1.480 177.771 176.300 -0.015 0.000 1.064 127 M CA 2.088 57.377 55.300 -0.019 0.000 1.102 127 M CB -1.354 31.237 32.600 -0.016 0.000 1.369 127 M HN 0.980 nan 8.290 nan 0.000 0.408 128 D N -0.192 120.201 120.400 -0.012 0.000 2.160 128 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 128 D C 1.626 177.919 176.300 -0.011 0.000 1.003 128 D CA 2.214 56.209 54.000 -0.009 0.000 0.846 128 D CB -0.404 40.391 40.800 -0.008 0.000 0.949 128 D HN 0.533 nan 8.370 nan 0.000 0.446 129 D N -1.236 119.156 120.400 -0.013 0.000 2.178 129 D HA 0.009 4.649 4.640 -0.000 0.000 0.202 129 D C 1.896 178.184 176.300 -0.019 0.000 0.974 129 D CA 1.268 55.259 54.000 -0.015 0.000 0.841 129 D CB -0.369 40.421 40.800 -0.015 0.000 0.953 129 D HN 0.303 nan 8.370 nan 0.000 0.478 130 A N -0.204 122.602 122.820 -0.023 0.000 1.902 130 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 130 A C 2.456 180.027 177.584 -0.021 0.000 1.181 130 A CA 1.458 53.478 52.037 -0.028 0.000 0.623 130 A CB -0.757 18.224 19.000 -0.031 0.000 0.818 130 A HN 0.188 nan 8.150 nan 0.000 0.443 131 V N -0.095 119.810 119.914 -0.015 0.000 2.427 131 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 131 V C 2.606 178.695 176.094 -0.008 0.000 1.051 131 V CA 2.134 64.429 62.300 -0.009 0.000 1.048 131 V CB -0.799 31.022 31.823 -0.005 0.000 0.666 131 V HN 0.657 nan 8.190 nan 0.000 0.456 132 R N -0.168 120.327 120.500 -0.009 0.000 2.127 132 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 132 R C 1.899 178.193 176.300 -0.010 0.000 1.134 132 R CA 1.446 57.541 56.100 -0.008 0.000 0.975 132 R CB -0.152 30.143 30.300 -0.007 0.000 0.865 132 R HN 0.446 nan 8.270 nan 0.000 0.447 133 L N 0.703 121.917 121.223 -0.015 0.000 2.611 133 L HA 0.068 4.408 4.340 -0.000 0.000 0.229 133 L C 0.228 177.086 176.870 -0.021 0.000 1.137 133 L CA -0.096 54.732 54.840 -0.019 0.000 0.901 133 L CB -0.083 41.960 42.059 -0.027 0.000 1.098 133 L HN 0.323 nan 8.230 nan 0.000 0.456 134 N N 0.124 118.816 118.700 -0.015 0.000 2.754 134 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 134 N C -0.143 175.356 175.510 -0.019 0.000 1.093 134 N CA 0.615 53.658 53.050 -0.011 0.000 0.699 134 N CB -1.115 37.367 38.487 -0.008 0.000 1.016 134 N HN 0.180 nan 8.380 nan 0.000 0.552 135 S N -0.631 115.054 115.700 -0.025 0.000 2.579 135 S HA 0.097 4.567 4.470 -0.000 0.000 0.275 135 S C 1.550 176.133 174.600 -0.028 0.000 1.345 135 S CA -0.057 58.123 58.200 -0.035 0.000 1.031 135 S CB 1.016 64.191 63.200 -0.041 0.000 0.892 135 S HN 0.470 nan 8.310 nan 0.000 0.529 136 C N 1.499 120.778 119.300 -0.036 0.000 2.512 136 C HA 0.570 5.030 4.460 -0.000 0.000 0.276 136 C C 1.222 176.196 174.990 -0.026 0.000 1.368 136 C CA 0.229 59.230 59.018 -0.030 0.000 1.755 136 C CB -1.417 26.299 27.740 -0.040 0.000 2.008 136 C HN 0.904 nan 8.230 nan 0.000 0.511 137 A N -0.271 122.527 122.820 -0.037 0.000 2.601 137 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 137 A C -1.166 176.389 177.584 -0.048 0.000 1.075 137 A CA -0.149 51.868 52.037 -0.033 0.000 0.671 137 A CB 0.609 19.594 19.000 -0.024 0.000 1.277 137 A HN 0.622 nan 8.150 nan 0.000 0.417 138 V N -2.134 117.752 119.914 -0.046 0.000 2.769 138 V HA 1.002 5.122 4.120 -0.000 0.000 0.312 138 V C -0.008 176.046 176.094 -0.066 0.000 1.061 138 V CA -0.258 62.005 62.300 -0.062 0.000 0.931 138 V CB 1.174 32.965 31.823 -0.054 0.000 1.010 138 V HN 2.317 nan 8.190 nan 0.000 0.433 139 A N 2.543 125.309 122.820 -0.090 0.000 2.414 139 A HA 1.070 5.390 4.320 -0.000 0.000 0.306 139 A C -0.226 177.288 177.584 -0.117 0.000 1.054 139 A CA -0.157 51.823 52.037 -0.095 0.000 0.724 139 A CB 1.703 20.641 19.000 -0.103 0.000 1.267 139 A HN 2.448 nan 8.150 nan 0.000 0.418 140 A N 1.269 124.028 122.820 -0.102 0.000 2.587 140 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 140 A C -1.262 176.259 177.584 -0.105 0.000 1.087 140 A CA -0.612 51.361 52.037 -0.106 0.000 0.692 140 A CB 1.227 20.180 19.000 -0.078 0.000 1.291 140 A HN 0.701 nan 8.150 nan 0.000 0.407 141 Q N 0.303 120.035 119.800 -0.113 0.000 2.235 141 Q HA 0.471 4.810 4.340 -0.000 0.000 0.250 141 Q C -0.732 175.128 176.000 -0.234 0.000 0.909 141 Q CA -0.410 55.253 55.803 -0.232 0.000 0.910 141 Q CB 2.011 30.524 28.738 -0.374 0.000 1.223 141 Q HN 0.736 nan 8.270 nan 0.000 0.432 142 V N 3.645 123.394 119.914 -0.275 0.000 2.459 142 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 142 V C -1.535 174.424 176.094 -0.226 0.000 1.029 142 V CA -0.466 61.742 62.300 -0.153 0.000 0.874 142 V CB 0.899 32.684 31.823 -0.064 0.000 0.985 142 V HN 0.704 nan 8.190 nan 0.000 0.438 143 Y N 6.871 127.225 120.300 0.090 0.000 2.726 143 Y HA 0.480 5.030 4.550 -0.000 0.000 0.367 143 Y C 0.460 176.436 175.900 0.127 0.000 1.038 143 Y CA -1.007 57.167 58.100 0.123 0.000 1.174 143 Y CB 0.427 38.954 38.460 0.113 0.000 1.265 143 Y HN 0.400 nan 8.280 nan 0.000 0.622 144 I N 1.422 122.125 120.570 0.222 0.000 2.683 144 I HA 0.047 4.217 4.170 -0.000 0.000 0.286 144 I C 1.406 177.682 176.117 0.264 0.000 1.175 144 I CA 0.931 62.335 61.300 0.172 0.000 1.429 144 I CB 0.030 38.041 38.000 0.019 0.000 1.371 144 I HN 0.844 nan 8.210 nan 0.000 0.569 145 G N 4.630 113.541 108.800 0.186 0.000 2.217 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 145 G C 0.496 175.461 174.900 0.108 0.000 0.990 145 G CA 0.311 45.504 45.100 0.155 0.000 0.627 145 G HN 0.584 nan 8.290 nan 0.000 0.522 146 S N -0.552 115.232 115.700 0.139 0.000 2.713 146 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 146 S C 1.181 175.797 174.600 0.027 0.000 1.168 146 S CA 0.254 58.503 58.200 0.082 0.000 0.994 146 S CB 1.803 65.062 63.200 0.098 0.000 1.054 146 S HN 0.406 nan 8.310 nan 0.000 0.555 147 E N -0.355 119.822 120.200 -0.039 0.000 2.072 147 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 147 E C -0.098 176.326 176.600 -0.294 0.000 0.985 147 E CA 1.270 57.554 56.400 -0.193 0.000 0.801 147 E CB -0.066 29.468 29.700 -0.276 0.000 0.750 147 E HN 0.692 nan 8.360 nan 0.000 0.452 148 Y N 0.819 121.114 120.300 -0.009 0.000 2.811 148 Y HA 0.141 4.691 4.550 -0.000 0.000 0.330 148 Y C 1.502 177.457 175.900 0.092 0.000 1.081 148 Y CA -0.156 57.960 58.100 0.027 0.000 1.408 148 Y CB 0.102 38.550 38.460 -0.020 0.000 1.235 148 Y HN 0.156 nan 8.280 nan 0.000 0.529 149 E N 0.159 120.470 120.200 0.185 0.000 2.058 149 E HA -0.337 4.013 4.350 -0.000 0.000 0.194 149 E C 1.724 178.436 176.600 0.188 0.000 0.997 149 E CA 1.811 58.330 56.400 0.198 0.000 0.801 149 E CB -0.057 29.732 29.700 0.149 0.000 0.746 149 E HN 0.704 nan 8.360 nan 0.000 0.450 150 H N 0.136 119.257 119.070 0.085 0.000 2.319 150 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 150 H C 2.173 177.555 175.328 0.090 0.000 1.097 150 H CA 2.488 58.578 56.048 0.069 0.000 1.285 150 H CB -0.128 29.661 29.762 0.045 0.000 1.368 150 H HN 0.135 nan 8.280 nan 0.000 0.495 151 Q N 0.326 120.215 119.800 0.147 0.000 2.079 151 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 151 Q C 2.622 178.653 176.000 0.052 0.000 0.974 151 Q CA 2.057 57.911 55.803 0.085 0.000 0.840 151 Q CB -0.543 28.309 28.738 0.191 0.000 0.898 151 Q HN 0.587 nan 8.270 nan 0.000 0.430 152 S N -0.486 115.292 115.700 0.129 0.000 2.370 152 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 152 S C 1.991 176.612 174.600 0.034 0.000 1.033 152 S CA 1.407 59.684 58.200 0.129 0.000 1.011 152 S CB -0.676 62.687 63.200 0.273 0.000 0.852 152 S HN 0.465 nan 8.310 nan 0.000 0.457 153 I N 1.761 122.330 120.570 -0.002 0.000 2.252 153 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 153 I C 2.684 178.754 176.117 -0.079 0.000 1.102 153 I CA 1.287 62.560 61.300 -0.044 0.000 1.385 153 I CB -0.282 37.687 38.000 -0.052 0.000 1.064 153 I HN 0.277 nan 8.210 nan 0.000 0.414 154 K N 0.648 120.968 120.400 -0.133 0.000 2.103 154 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 154 K C 1.846 178.410 176.600 -0.059 0.000 1.048 154 K CA 1.342 57.557 56.287 -0.119 0.000 0.930 154 K CB -0.285 32.122 32.500 -0.156 0.000 0.716 154 K HN 0.310 nan 8.250 nan 0.000 0.444 155 N N 1.168 119.846 118.700 -0.038 0.000 2.069 155 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 155 N C 1.726 177.216 175.510 -0.032 0.000 1.031 155 N CA 1.061 54.095 53.050 -0.025 0.000 0.852 155 N CB -0.236 38.246 38.487 -0.009 0.000 1.018 155 N HN 0.087 nan 8.380 nan 0.000 0.423 156 I N 1.468 122.017 120.570 -0.035 0.000 2.163 156 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 156 I C 2.241 178.337 176.117 -0.034 0.000 1.085 156 I CA 0.863 62.141 61.300 -0.036 0.000 1.347 156 I CB -1.085 36.893 38.000 -0.037 0.000 1.044 156 I HN 0.083 nan 8.210 nan 0.000 0.408 157 I N 0.375 120.922 120.570 -0.038 0.000 2.208 157 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 157 I C 2.750 178.850 176.117 -0.028 0.000 1.097 157 I CA 1.538 62.818 61.300 -0.033 0.000 1.363 157 I CB -0.403 37.573 38.000 -0.040 0.000 1.051 157 I HN 0.373 nan 8.210 nan 0.000 0.413 158 Q N 1.216 120.999 119.800 -0.029 0.000 2.046 158 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 158 Q C 2.385 178.372 176.000 -0.022 0.000 0.975 158 Q CA 1.534 57.323 55.803 -0.023 0.000 0.836 158 Q CB -0.054 28.671 28.738 -0.022 0.000 0.896 158 Q HN 0.504 nan 8.270 nan 0.000 0.428 159 L N -0.004 121.203 121.223 -0.026 0.000 2.083 159 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 159 L C 2.431 179.288 176.870 -0.023 0.000 1.083 159 L CA 0.689 55.512 54.840 -0.027 0.000 0.752 159 L CB -0.401 41.638 42.059 -0.034 0.000 0.899 159 L HN 0.142 nan 8.230 nan 0.000 0.433 160 V N -0.304 119.597 119.914 -0.022 0.000 2.270 160 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 160 V C 2.171 178.256 176.094 -0.015 0.000 1.043 160 V CA 1.914 64.203 62.300 -0.019 0.000 1.014 160 V CB -0.498 31.313 31.823 -0.019 0.000 0.645 160 V HN 0.410 nan 8.190 nan 0.000 0.447 161 D N 0.465 120.856 120.400 -0.015 0.000 2.133 161 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 161 D C 2.163 178.457 176.300 -0.011 0.000 1.001 161 D CA 1.924 55.916 54.000 -0.012 0.000 0.844 161 D CB -0.321 40.472 40.800 -0.011 0.000 0.944 161 D HN 0.463 nan 8.370 nan 0.000 0.447 162 A N 0.430 123.243 122.820 -0.013 0.000 1.897 162 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 162 A C 2.385 179.963 177.584 -0.011 0.000 1.181 162 A CA 1.847 53.877 52.037 -0.011 0.000 0.620 162 A CB -0.929 18.063 19.000 -0.014 0.000 0.821 162 A HN 0.299 nan 8.150 nan 0.000 0.443 163 G N -0.921 107.871 108.800 -0.013 0.000 2.432 163 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 163 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 163 G C 1.421 176.316 174.900 -0.008 0.000 1.135 163 G CA 1.209 46.302 45.100 -0.011 0.000 0.767 163 G HN 0.325 nan 8.290 nan 0.000 0.550 164 M N 0.452 120.048 119.600 -0.008 0.000 2.296 164 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 164 M C 2.253 178.551 176.300 -0.003 0.000 1.064 164 M CA 0.842 56.139 55.300 -0.006 0.000 1.109 164 M CB -0.607 31.988 32.600 -0.008 0.000 1.396 164 M HN 0.228 nan 8.290 nan 0.000 0.430 165 K N -0.778 119.620 120.400 -0.003 0.000 2.283 165 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 165 K C 1.624 178.225 176.600 0.002 0.000 1.048 165 K CA 0.819 57.105 56.287 -0.001 0.000 0.948 165 K CB 0.325 32.824 32.500 -0.002 0.000 0.742 165 K HN 0.157 nan 8.250 nan 0.000 0.458 166 V N -0.655 119.261 119.914 0.002 0.000 3.502 166 V HA 0.139 4.259 4.120 -0.000 0.000 0.288 166 V C 0.651 176.751 176.094 0.011 0.000 1.461 166 V CA 0.566 62.870 62.300 0.006 0.000 1.029 166 V CB 1.042 32.866 31.823 0.002 0.000 0.843 166 V HN 0.499 nan 8.190 nan 0.000 0.438 167 G N 1.353 110.157 108.800 0.007 0.000 2.149 167 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.235 167 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.235 167 G C -0.105 174.796 174.900 0.002 0.000 1.018 167 G CA 0.494 45.599 45.100 0.008 0.000 0.728 167 G HN 0.392 nan 8.290 nan 0.000 0.508 168 M N 1.436 121.035 119.600 -0.002 0.000 2.088 168 M HA 0.595 5.075 4.480 -0.000 0.000 0.346 168 M C -2.271 174.025 176.300 -0.007 0.000 1.111 168 M CA -2.730 52.567 55.300 -0.006 0.000 1.017 168 M CB 1.200 33.794 32.600 -0.010 0.000 1.568 168 M HN -0.057 nan 8.290 nan 0.000 0.445 169 P HA 0.177 nan 4.420 nan 0.000 0.269 169 P C -1.039 176.259 177.300 -0.003 0.000 1.209 169 P CA -0.108 62.995 63.100 0.005 0.000 0.776 169 P CB 0.467 32.183 31.700 0.028 0.000 0.876 170 T N 3.026 117.577 114.554 -0.005 0.000 2.823 170 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 170 T C -0.223 174.470 174.700 -0.011 0.000 0.998 170 T CA -0.442 61.648 62.100 -0.016 0.000 0.994 170 T CB 0.669 69.523 68.868 -0.022 0.000 0.960 170 T HN 0.354 nan 8.240 nan 0.000 0.448 171 M N 3.339 122.926 119.600 -0.022 0.000 2.167 171 M HA 0.699 5.179 4.480 -0.000 0.000 0.333 171 M C -0.877 175.399 176.300 -0.040 0.000 1.030 171 M CA -0.800 54.488 55.300 -0.019 0.000 0.963 171 M CB 0.746 33.335 32.600 -0.019 0.000 1.589 171 M HN 0.681 nan 8.290 nan 0.000 0.431 172 A N 5.153 127.951 122.820 -0.037 0.000 2.274 172 A HA 0.668 4.988 4.320 -0.000 0.000 0.309 172 A C -0.957 176.592 177.584 -0.059 0.000 1.226 172 A CA -0.619 51.387 52.037 -0.051 0.000 0.853 172 A CB 0.736 19.710 19.000 -0.044 0.000 1.146 172 A HN 0.670 nan 8.150 nan 0.000 0.518 173 V N 2.723 122.588 119.914 -0.082 0.000 2.384 173 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 173 V C 0.708 176.746 176.094 -0.093 0.000 1.020 173 V CA -0.220 62.025 62.300 -0.092 0.000 0.850 173 V CB 1.444 33.208 31.823 -0.098 0.000 0.987 173 V HN 0.976 nan 8.190 nan 0.000 0.436 174 T N 1.619 116.156 114.554 -0.028 0.000 2.987 174 T HA 0.453 4.803 4.350 -0.000 0.000 0.288 174 T C 0.519 175.328 174.700 0.182 0.000 0.981 174 T CA -0.173 61.978 62.100 0.085 0.000 1.031 174 T CB 0.227 69.247 68.868 0.254 0.000 0.976 174 T HN 0.874 nan 8.240 nan 0.000 0.612 175 G N 2.524 111.300 108.800 -0.039 0.000 2.395 175 G HA2 0.547 4.507 3.960 -0.000 0.000 0.283 175 G HA3 0.547 4.507 3.960 -0.000 0.000 0.283 175 G C -0.352 174.708 174.900 0.266 0.000 1.178 175 G CA -0.635 44.482 45.100 0.028 0.000 0.837 175 G HN 0.735 nan 8.290 nan 0.000 0.518 182 R N 4.601 124.987 120.500 -0.191 0.000 2.937 182 R HA 0.472 4.812 4.340 -0.000 0.000 0.264 182 R C -0.571 175.761 176.300 0.054 0.000 1.334 182 R CA -0.555 55.461 56.100 -0.139 0.000 1.516 182 R CB 0.340 30.712 30.300 0.119 0.000 1.187 182 R HN 0.824 nan 8.270 nan 0.000 0.609 183 D N -0.717 119.677 120.400 -0.009 0.000 2.494 183 D HA -0.023 4.617 4.640 -0.000 0.000 0.259 183 D C 0.643 177.064 176.300 0.202 0.000 1.109 183 D CA -0.760 53.301 54.000 0.102 0.000 1.040 183 D CB 0.763 41.590 40.800 0.045 0.000 1.175 183 D HN 0.025 nan 8.370 nan 0.000 0.584 184 Q N 0.237 120.139 119.800 0.170 0.000 2.050 184 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 184 Q C 2.027 178.102 176.000 0.125 0.000 0.980 184 Q CA 1.674 57.581 55.803 0.173 0.000 0.840 184 Q CB -0.113 28.684 28.738 0.098 0.000 0.898 184 Q HN 0.699 nan 8.270 nan 0.000 0.424 185 R N -0.954 119.593 120.500 0.079 0.000 2.127 185 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 185 R C 2.209 178.529 176.300 0.034 0.000 1.134 185 R CA 1.562 57.689 56.100 0.046 0.000 0.975 185 R CB -1.116 29.205 30.300 0.034 0.000 0.865 185 R HN 0.306 nan 8.270 nan 0.000 0.447 186 Y N 1.151 121.399 120.300 -0.088 0.000 2.133 186 Y HA -0.115 4.435 4.550 -0.000 0.000 0.287 186 Y C 1.700 177.504 175.900 -0.160 0.000 1.134 186 Y CA 1.448 59.437 58.100 -0.185 0.000 1.133 186 Y CB -0.311 37.934 38.460 -0.359 0.000 0.987 186 Y HN -0.075 nan 8.280 nan 0.000 0.502 187 F N -0.187 119.773 119.950 0.016 0.000 2.293 187 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 187 F C 2.622 178.342 175.800 -0.133 0.000 1.086 187 F CA 1.374 59.331 58.000 -0.072 0.000 1.375 187 F CB -0.936 38.133 39.000 0.115 0.000 1.045 187 F HN -0.009 nan 8.300 nan 0.000 0.516 188 S N 0.339 116.070 115.700 0.051 0.000 2.356 188 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 188 S C 2.064 176.619 174.600 -0.075 0.000 1.032 188 S CA 1.138 59.327 58.200 -0.019 0.000 1.005 188 S CB -0.634 62.555 63.200 -0.018 0.000 0.867 188 S HN 0.274 nan 8.310 nan 0.000 0.449 189 L N 1.916 123.061 121.223 -0.130 0.000 1.989 189 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 189 L C 2.374 179.138 176.870 -0.178 0.000 1.071 189 L CA 2.221 56.968 54.840 -0.155 0.000 0.749 189 L CB -1.163 40.778 42.059 -0.197 0.000 0.890 189 L HN 0.257 nan 8.230 nan 0.000 0.431 190 A N -1.338 121.309 122.820 -0.289 0.000 1.877 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 190 A C 2.350 179.882 177.584 -0.085 0.000 1.186 190 A CA 2.624 54.531 52.037 -0.217 0.000 0.620 190 A CB -1.414 17.410 19.000 -0.293 0.000 0.822 190 A HN 0.645 nan 8.150 nan 0.000 0.443 191 T N -2.118 112.409 114.554 -0.045 0.000 2.777 191 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 191 T C 1.978 176.649 174.700 -0.049 0.000 1.040 191 T CA 1.534 63.614 62.100 -0.032 0.000 1.141 191 T CB -0.278 68.573 68.868 -0.029 0.000 0.868 191 T HN 0.365 nan 8.240 nan 0.000 0.444 192 R N 1.416 121.882 120.500 -0.057 0.000 2.075 192 R HA 0.183 4.523 4.340 -0.000 0.000 0.232 192 R C 2.363 178.634 176.300 -0.047 0.000 1.126 192 R CA 1.300 57.368 56.100 -0.053 0.000 0.963 192 R CB -1.081 29.187 30.300 -0.053 0.000 0.858 192 R HN 0.568 nan 8.270 nan 0.000 0.435 193 I N 0.367 120.907 120.570 -0.050 0.000 2.163 193 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 193 I C 2.303 178.399 176.117 -0.036 0.000 1.085 193 I CA 1.462 62.737 61.300 -0.041 0.000 1.347 193 I CB -0.559 37.416 38.000 -0.042 0.000 1.044 193 I HN 0.333 nan 8.210 nan 0.000 0.408 194 A N 0.831 123.628 122.820 -0.039 0.000 1.883 194 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 194 A C 2.550 180.114 177.584 -0.034 0.000 1.186 194 A CA 2.160 54.175 52.037 -0.036 0.000 0.624 194 A CB -0.935 18.043 19.000 -0.037 0.000 0.822 194 A HN 0.462 nan 8.150 nan 0.000 0.444 195 A N -0.580 122.218 122.820 -0.036 0.000 1.902 195 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 195 A C 1.964 179.529 177.584 -0.031 0.000 1.181 195 A CA 2.128 54.143 52.037 -0.036 0.000 0.623 195 A CB -0.560 18.415 19.000 -0.042 0.000 0.818 195 A HN 0.575 nan 8.150 nan 0.000 0.443 196 E N -0.829 119.352 120.200 -0.031 0.000 2.118 196 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 196 E C 1.949 178.535 176.600 -0.023 0.000 0.992 196 E CA 1.554 57.938 56.400 -0.027 0.000 0.804 196 E CB -0.173 29.511 29.700 -0.026 0.000 0.741 196 E HN 0.456 nan 8.360 nan 0.000 0.458 197 M N -1.807 117.778 119.600 -0.024 0.000 2.394 197 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 197 M C 1.545 177.831 176.300 -0.022 0.000 1.073 197 M CA 1.503 56.789 55.300 -0.023 0.000 1.111 197 M CB 0.209 32.793 32.600 -0.026 0.000 1.401 197 M HN 0.382 nan 8.290 nan 0.000 0.448 198 G N -1.085 107.701 108.800 -0.023 0.000 2.613 198 G HA2 0.017 3.977 3.960 -0.000 0.000 0.199 198 G HA3 0.017 3.977 3.960 -0.000 0.000 0.199 198 G C 0.260 175.148 174.900 -0.020 0.000 0.991 198 G CA -0.137 44.950 45.100 -0.020 0.000 0.756 198 G HN 0.675 nan 8.290 nan 0.000 0.515 199 A N 0.307 123.114 122.820 -0.022 0.000 2.546 199 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 199 A C 1.192 178.766 177.584 -0.015 0.000 1.063 199 A CA 1.222 53.247 52.037 -0.020 0.000 0.757 199 A CB 0.365 19.350 19.000 -0.024 0.000 0.991 199 A HN 0.373 nan 8.150 nan 0.000 0.503 200 Q N 1.005 120.802 119.800 -0.004 0.000 2.376 200 Q HA 0.297 4.637 4.340 -0.000 0.000 0.206 200 Q C -0.255 175.752 176.000 0.011 0.000 0.921 200 Q CA 0.927 56.731 55.803 0.001 0.000 0.911 200 Q CB 0.223 28.970 28.738 0.015 0.000 1.032 200 Q HN 0.793 nan 8.270 nan 0.000 0.510 201 I N 0.591 121.179 120.570 0.031 0.000 2.545 201 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 201 I C -0.922 175.208 176.117 0.022 0.000 1.040 201 I CA -0.962 60.375 61.300 0.061 0.000 1.068 201 I CB 2.080 40.169 38.000 0.148 0.000 1.251 201 I HN -0.105 nan 8.210 nan 0.000 0.424 202 I N 5.055 125.632 120.570 0.012 0.000 2.465 202 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 202 I C -0.304 175.805 176.117 -0.013 0.000 1.014 202 I CA -0.650 60.642 61.300 -0.014 0.000 1.093 202 I CB 1.822 39.803 38.000 -0.032 0.000 1.267 202 I HN 0.601 nan 8.210 nan 0.000 0.431 203 K N 4.436 124.812 120.400 -0.040 0.000 2.323 203 K HA 0.630 4.949 4.320 -0.000 0.000 0.259 203 K C -0.797 175.722 176.600 -0.135 0.000 0.947 203 K CA -0.133 56.110 56.287 -0.074 0.000 0.819 203 K CB 2.026 34.475 32.500 -0.085 0.000 1.109 203 K HN 0.761 nan 8.250 nan 0.000 0.429 204 T N 1.992 116.440 114.554 -0.176 0.000 2.669 204 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 204 T C -1.499 172.928 174.700 -0.455 0.000 1.019 204 T CA -0.501 61.426 62.100 -0.288 0.000 1.039 204 T CB 0.388 69.138 68.868 -0.196 0.000 1.374 204 T HN 0.407 nan 8.240 nan 0.000 0.523 205 Y N 0.443 120.471 120.300 -0.453 0.000 2.419 205 Y HA 0.543 5.093 4.550 -0.000 0.000 0.328 205 Y C -0.159 175.621 175.900 -0.199 0.000 1.162 205 Y CA -0.654 57.262 58.100 -0.306 0.000 1.174 205 Y CB 0.761 39.036 38.460 -0.308 0.000 1.228 205 Y HN 0.607 nan 8.280 nan 0.000 0.473 206 Y N 1.427 121.694 120.300 -0.057 0.000 2.397 206 Y HA 0.477 5.027 4.550 -0.000 0.000 0.335 206 Y C -0.777 175.100 175.900 -0.038 0.000 1.213 206 Y CA -0.467 57.478 58.100 -0.259 0.000 1.391 206 Y CB 0.547 38.769 38.460 -0.398 0.000 1.293 206 Y HN 0.339 nan 8.280 nan 0.000 0.557 207 V N 6.277 125.626 119.914 -0.942 0.000 2.735 207 V HA 0.170 4.290 4.120 -0.000 0.000 0.310 207 V C 0.595 176.264 176.094 -0.709 0.000 1.061 207 V CA -0.828 61.183 62.300 -0.483 0.000 0.913 207 V CB 1.910 33.727 31.823 -0.010 0.000 1.005 207 V HN 0.876 nan 8.190 nan 0.000 0.428 208 E N 2.600 122.642 120.200 -0.263 0.000 2.070 208 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 208 E C 0.436 177.000 176.600 -0.059 0.000 1.004 208 E CA 1.408 57.752 56.400 -0.093 0.000 0.805 208 E CB 0.035 29.739 29.700 0.006 0.000 0.744 208 E HN 0.763 nan 8.360 nan 0.000 0.451 209 K N -2.516 117.861 120.400 -0.038 0.000 2.501 209 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 209 K C 0.440 177.060 176.600 0.033 0.000 0.934 209 K CA -0.252 56.044 56.287 0.015 0.000 0.797 209 K CB 2.328 34.847 32.500 0.032 0.000 1.270 209 K HN 0.023 nan 8.250 nan 0.000 0.431 210 G N 1.645 110.480 108.800 0.059 0.000 2.195 210 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.224 210 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.224 210 G C 0.379 175.324 174.900 0.076 0.000 0.990 210 G CA 0.144 45.280 45.100 0.061 0.000 0.639 210 G HN 0.635 nan 8.290 nan 0.000 0.514 211 F N 1.727 121.638 119.950 -0.066 0.000 2.154 211 F HA -0.044 4.482 4.527 -0.000 0.000 0.301 211 F C 2.385 178.183 175.800 -0.004 0.000 1.087 211 F CA 2.680 60.643 58.000 -0.061 0.000 1.274 211 F CB -0.069 38.864 39.000 -0.112 0.000 1.009 211 F HN 0.414 nan 8.300 nan 0.000 0.485 212 E N -0.371 119.876 120.200 0.078 0.000 2.171 212 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 212 E C 2.215 178.750 176.600 -0.109 0.000 0.997 212 E CA 1.443 57.836 56.400 -0.011 0.000 0.810 212 E CB -0.158 29.571 29.700 0.048 0.000 0.738 212 E HN 0.484 nan 8.360 nan 0.000 0.467 213 R N 0.113 120.560 120.500 -0.088 0.000 2.119 213 R HA 0.008 4.348 4.340 -0.000 0.000 0.222 213 R C 2.333 178.552 176.300 -0.135 0.000 1.088 213 R CA 0.665 56.716 56.100 -0.082 0.000 0.984 213 R CB -0.081 30.196 30.300 -0.037 0.000 0.884 213 R HN 0.176 nan 8.270 nan 0.000 0.447 214 I N 0.077 120.517 120.570 -0.215 0.000 2.179 214 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 214 I C 2.090 178.024 176.117 -0.305 0.000 1.088 214 I CA 1.213 62.356 61.300 -0.261 0.000 1.357 214 I CB -0.330 37.449 38.000 -0.368 0.000 1.051 214 I HN -0.027 nan 8.210 nan 0.000 0.409 215 V N 1.170 120.831 119.914 -0.422 0.000 2.295 215 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 215 V C 2.755 178.744 176.094 -0.176 0.000 1.049 215 V CA 2.056 64.175 62.300 -0.301 0.000 1.024 215 V CB -1.001 30.652 31.823 -0.283 0.000 0.648 215 V HN 0.501 nan 8.190 nan 0.000 0.447 216 A N 0.332 123.065 122.820 -0.145 0.000 1.972 216 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 216 A C 2.230 179.763 177.584 -0.085 0.000 1.169 216 A CA 1.854 53.833 52.037 -0.096 0.000 0.635 216 A CB -0.897 18.059 19.000 -0.073 0.000 0.810 216 A HN 0.576 nan 8.150 nan 0.000 0.446 217 G N -2.165 106.580 108.800 -0.092 0.000 2.985 217 G HA2 0.203 4.163 3.960 -0.000 0.000 0.209 217 G HA3 0.203 4.163 3.960 -0.000 0.000 0.209 217 G C 0.377 175.232 174.900 -0.075 0.000 1.165 217 G CA 0.659 45.715 45.100 -0.073 0.000 0.776 217 G HN 0.512 nan 8.290 nan 0.000 0.541 218 C N 1.751 120.996 119.300 -0.092 0.000 2.264 218 C HA 0.600 5.060 4.460 -0.000 0.000 0.324 218 C C -1.157 173.784 174.990 -0.082 0.000 1.267 218 C CA -2.118 56.848 59.018 -0.087 0.000 1.618 218 C CB 1.511 29.188 27.740 -0.104 0.000 2.278 218 C HN 0.187 nan 8.230 nan 0.000 0.499 219 P HA 0.011 nan 4.420 nan 0.000 0.233 219 P C 0.209 177.465 177.300 -0.073 0.000 1.167 219 P CA 0.958 64.020 63.100 -0.064 0.000 0.770 219 P CB -0.236 31.434 31.700 -0.050 0.000 0.837 220 V N -6.111 113.754 119.914 -0.081 0.000 3.113 220 V HA 0.713 4.833 4.120 -0.000 0.000 0.316 220 V C -2.991 173.028 176.094 -0.124 0.000 1.125 220 V CA -3.420 58.821 62.300 -0.097 0.000 1.026 220 V CB 1.095 32.875 31.823 -0.071 0.000 1.080 220 V HN -0.362 nan 8.190 nan 0.000 0.444 221 P HA 0.293 nan 4.420 nan 0.000 0.264 221 P C -0.647 176.597 177.300 -0.092 0.000 1.183 221 P CA 0.532 63.494 63.100 -0.231 0.000 0.763 221 P CB 0.188 31.566 31.700 -0.537 0.000 0.807 222 I N 2.735 123.273 120.570 -0.053 0.000 2.493 222 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 222 I C -0.262 175.901 176.117 0.076 0.000 0.998 222 I CA -0.941 60.360 61.300 0.003 0.000 1.137 222 I CB 2.031 40.009 38.000 -0.036 0.000 1.310 222 I HN -0.009 nan 8.210 nan 0.000 0.445 223 V N 6.253 126.212 119.914 0.076 0.000 2.735 223 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 223 V C -0.264 175.847 176.094 0.029 0.000 1.061 223 V CA -0.665 61.680 62.300 0.074 0.000 0.913 223 V CB 2.370 34.237 31.823 0.072 0.000 1.005 223 V HN 0.547 nan 8.190 nan 0.000 0.428 224 I N 1.960 122.540 120.570 0.017 0.000 2.437 224 I HA 0.917 5.087 4.170 -0.000 0.000 0.298 224 I C 0.315 176.381 176.117 -0.085 0.000 0.984 224 I CA -0.487 60.793 61.300 -0.033 0.000 1.214 224 I CB 1.704 39.691 38.000 -0.021 0.000 1.365 224 I HN 0.621 nan 8.210 nan 0.000 0.469 225 A N 4.151 126.863 122.820 -0.180 0.000 2.371 225 A HA 0.514 4.834 4.320 -0.000 0.000 0.257 225 A C 1.333 178.915 177.584 -0.003 0.000 1.089 225 A CA 0.145 52.098 52.037 -0.140 0.000 0.794 225 A CB 0.529 19.315 19.000 -0.357 0.000 1.029 225 A HN 1.084 nan 8.150 nan 0.000 0.488 226 G N 1.099 109.922 108.800 0.037 0.000 2.440 226 G HA2 0.356 4.316 3.960 -0.000 0.000 0.218 226 G HA3 0.356 4.316 3.960 -0.000 0.000 0.218 226 G C 1.209 176.169 174.900 0.100 0.000 1.154 226 G CA 1.037 46.163 45.100 0.044 0.000 0.767 226 G HN 2.401 nan 8.290 nan 0.000 0.552 227 G N -0.355 108.560 108.800 0.191 0.000 2.760 227 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.246 227 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.246 227 G C 0.079 175.051 174.900 0.121 0.000 1.359 227 G CA 0.030 45.266 45.100 0.227 0.000 0.861 227 G HN 1.091 nan 8.290 nan 0.000 0.541 228 K N -0.109 120.346 120.400 0.092 0.000 2.336 228 K HA 0.488 4.808 4.320 -0.000 0.000 0.262 228 K C 0.515 177.119 176.600 0.007 0.000 0.992 228 K CA 0.111 56.426 56.287 0.047 0.000 0.927 228 K CB 0.521 33.045 32.500 0.040 0.000 0.956 228 K HN 0.586 nan 8.250 nan 0.000 0.495 229 K N 1.992 122.381 120.400 -0.018 0.000 2.484 229 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 229 K C -0.937 175.647 176.600 -0.027 0.000 1.013 229 K CA 0.454 56.716 56.287 -0.041 0.000 1.029 229 K CB 0.061 32.535 32.500 -0.043 0.000 0.902 229 K HN 0.606 nan 8.250 nan 0.000 0.481 230 L N 5.548 126.748 121.223 -0.038 0.000 2.309 230 L HA 0.542 4.882 4.340 -0.000 0.000 0.261 230 L C -2.132 174.710 176.870 -0.046 0.000 1.021 230 L CA -2.869 51.949 54.840 -0.037 0.000 0.823 230 L CB 1.957 43.992 42.059 -0.041 0.000 1.366 230 L HN 0.568 nan 8.230 nan 0.000 0.423 231 P HA 0.016 nan 4.420 nan 0.000 0.262 231 P C -0.091 177.152 177.300 -0.094 0.000 1.182 231 P CA 0.107 63.177 63.100 -0.051 0.000 0.761 231 P CB 0.624 32.287 31.700 -0.062 0.000 0.795 232 E N 2.276 122.418 120.200 -0.096 0.000 2.136 232 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 232 E C 1.898 178.374 176.600 -0.206 0.000 1.019 232 E CA 1.535 57.818 56.400 -0.196 0.000 0.819 232 E CB -0.315 29.139 29.700 -0.410 0.000 0.739 232 E HN 0.373 nan 8.360 nan 0.000 0.458 233 R N 0.388 120.705 120.500 -0.304 0.000 2.096 233 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 233 R C 1.929 178.060 176.300 -0.281 0.000 1.127 233 R CA 1.421 57.215 56.100 -0.510 0.000 0.968 233 R CB -0.016 29.712 30.300 -0.954 0.000 0.861 233 R HN 0.309 nan 8.270 nan 0.000 0.440 234 E N -0.393 119.683 120.200 -0.207 0.000 2.107 234 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 234 E C 1.921 178.455 176.600 -0.112 0.000 0.982 234 E CA 0.861 57.178 56.400 -0.138 0.000 0.809 234 E CB -0.020 29.620 29.700 -0.101 0.000 0.756 234 E HN 0.347 nan 8.360 nan 0.000 0.459 235 A N 1.436 124.190 122.820 -0.111 0.000 1.908 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 235 A C 2.197 179.725 177.584 -0.094 0.000 1.181 235 A CA 1.124 53.103 52.037 -0.096 0.000 0.627 235 A CB -0.673 18.269 19.000 -0.097 0.000 0.818 235 A HN 0.132 nan 8.150 nan 0.000 0.445 236 L N -0.908 120.260 121.223 -0.091 0.000 2.083 236 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 236 L C 2.691 179.547 176.870 -0.025 0.000 1.083 236 L CA 1.198 56.011 54.840 -0.046 0.000 0.752 236 L CB -0.575 41.472 42.059 -0.019 0.000 0.899 236 L HN 0.355 nan 8.230 nan 0.000 0.433 237 E N 0.133 120.293 120.200 -0.067 0.000 2.058 237 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 237 E C 2.136 178.698 176.600 -0.063 0.000 0.997 237 E CA 1.540 57.910 56.400 -0.049 0.000 0.801 237 E CB -0.200 29.445 29.700 -0.091 0.000 0.746 237 E HN 0.438 nan 8.360 nan 0.000 0.450 238 M N 0.000 119.507 119.600 -0.156 0.000 2.065 238 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 238 M C 2.457 178.514 176.300 -0.404 0.000 1.069 238 M CA 1.662 56.749 55.300 -0.354 0.000 1.110 238 M CB -0.231 32.219 32.600 -0.249 0.000 1.328 238 M HN 0.192 nan 8.290 nan 0.000 0.405 239 C N -0.580 118.595 119.300 -0.207 0.000 2.413 239 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 239 C C 2.273 177.178 174.990 -0.142 0.000 1.236 239 C CA 1.030 59.946 59.018 -0.169 0.000 1.735 239 C CB -1.686 26.005 27.740 -0.081 0.000 2.031 239 C HN 0.891 nan 8.230 nan 0.000 0.474 240 W N 1.204 122.387 121.300 -0.195 0.000 2.338 240 W HA -0.182 4.478 4.660 -0.000 0.000 0.304 240 W C 2.547 178.969 176.519 -0.161 0.000 1.212 240 W CA 1.587 58.848 57.345 -0.141 0.000 1.264 240 W CB -0.300 29.100 29.460 -0.099 0.000 1.142 240 W HN 0.300 nan 8.180 nan 0.000 0.512 241 Q N 0.272 120.101 119.800 0.048 0.000 2.020 241 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 241 Q C 2.401 178.214 176.000 -0.310 0.000 0.982 241 Q CA 2.042 57.786 55.803 -0.097 0.000 0.838 241 Q CB -1.512 27.119 28.738 -0.179 0.000 0.899 241 Q HN 0.434 nan 8.270 nan 0.000 0.423 242 A N 1.419 123.920 122.820 -0.531 0.000 1.865 242 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 242 A C 2.124 179.620 177.584 -0.145 0.000 1.191 242 A CA 1.535 53.328 52.037 -0.407 0.000 0.623 242 A CB -0.656 18.055 19.000 -0.482 0.000 0.826 242 A HN 0.277 nan 8.150 nan 0.000 0.444 243 I N 0.311 120.733 120.570 -0.248 0.000 2.127 243 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 243 I C 2.216 178.151 176.117 -0.302 0.000 1.075 243 I CA 2.254 63.409 61.300 -0.242 0.000 1.334 243 I CB -1.581 36.241 38.000 -0.297 0.000 1.040 243 I HN 0.442 nan 8.210 nan 0.000 0.405 244 D N 0.662 120.732 120.400 -0.549 0.000 2.190 244 D HA -0.231 4.409 4.640 -0.000 0.000 0.200 244 D C 1.944 178.103 176.300 -0.236 0.000 0.992 244 D CA 1.309 54.961 54.000 -0.580 0.000 0.854 244 D CB 0.042 40.169 40.800 -1.122 0.000 0.936 244 D HN 0.420 nan 8.370 nan 0.000 0.462 245 Q N -1.547 118.204 119.800 -0.082 0.000 2.320 245 Q HA 0.305 4.645 4.340 -0.000 0.000 0.201 245 Q C 0.929 176.991 176.000 0.103 0.000 0.910 245 Q CA 0.421 56.277 55.803 0.088 0.000 0.946 245 Q CB 1.011 29.927 28.738 0.295 0.000 1.062 245 Q HN 0.361 nan 8.270 nan 0.000 0.503 246 G N 0.146 108.971 108.800 0.042 0.000 2.175 246 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.182 246 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.182 246 G C 0.201 175.120 174.900 0.032 0.000 1.003 246 G CA -0.293 44.811 45.100 0.006 0.000 0.666 246 G HN 0.453 nan 8.290 nan 0.000 0.506 247 A N 0.318 123.218 122.820 0.132 0.000 2.466 247 A HA 0.650 4.970 4.320 -0.000 0.000 0.238 247 A C 1.409 179.007 177.584 0.023 0.000 1.074 247 A CA 1.155 53.270 52.037 0.130 0.000 0.774 247 A CB 0.420 19.536 19.000 0.193 0.000 1.015 247 A HN 0.970 nan 8.150 nan 0.000 0.498 248 S N 0.234 115.954 115.700 0.032 0.000 2.605 248 S HA 0.473 4.943 4.470 -0.000 0.000 0.217 248 S C 0.695 175.370 174.600 0.125 0.000 0.958 248 S CA 0.522 58.747 58.200 0.042 0.000 0.919 248 S CB -0.485 62.700 63.200 -0.025 0.000 0.780 248 S HN 1.797 nan 8.310 nan 0.000 0.507 249 G N 0.620 109.450 108.800 0.051 0.000 2.369 249 G HA2 0.290 4.250 3.960 -0.000 0.000 0.293 249 G HA3 0.290 4.250 3.960 -0.000 0.000 0.293 249 G C -1.395 173.500 174.900 -0.009 0.000 1.301 249 G CA -0.322 44.776 45.100 -0.004 0.000 0.913 249 G HN 0.730 nan 8.290 nan 0.000 0.540 250 V N -2.619 117.272 119.914 -0.037 0.000 2.914 250 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 250 V C -1.242 174.841 176.094 -0.017 0.000 1.084 250 V CA -0.678 61.603 62.300 -0.031 0.000 0.963 250 V CB 2.323 34.118 31.823 -0.046 0.000 1.025 250 V HN 0.817 nan 8.190 nan 0.000 0.432 251 D N 3.997 124.390 120.400 -0.012 0.000 2.483 251 D HA 0.382 5.022 4.640 -0.000 0.000 0.281 251 D C -0.044 176.282 176.300 0.043 0.000 1.174 251 D CA -0.323 53.683 54.000 0.010 0.000 0.938 251 D CB 0.444 41.234 40.800 -0.015 0.000 1.002 251 D HN 0.580 nan 8.370 nan 0.000 0.501 252 M N 0.930 120.566 119.600 0.060 0.000 2.233 252 M HA 0.355 4.835 4.480 -0.000 0.000 0.350 252 M C 1.146 177.529 176.300 0.138 0.000 1.176 252 M CA 0.069 55.406 55.300 0.062 0.000 1.150 252 M CB 1.547 34.167 32.600 0.033 0.000 1.530 252 M HN 0.392 nan 8.290 nan 0.000 0.459 253 G N 2.511 111.364 108.800 0.089 0.000 2.465 253 G HA2 0.136 4.096 3.960 -0.000 0.000 0.178 253 G HA3 0.136 4.096 3.960 -0.000 0.000 0.178 253 G C 1.227 175.611 174.900 -0.860 0.000 1.591 253 G CA -0.232 44.932 45.100 0.107 0.000 0.689 253 G HN 0.643 nan 8.290 nan 0.000 0.708 254 R N 0.931 120.942 120.500 -0.816 0.000 2.091 254 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 254 R C 1.889 177.838 176.300 -0.585 0.000 1.136 254 R CA 1.356 56.863 56.100 -0.989 0.000 0.959 254 R CB -0.331 29.741 30.300 -0.379 0.000 0.856 254 R HN 0.223 nan 8.270 nan 0.000 0.437 255 N N 0.501 119.014 118.700 -0.311 0.000 2.609 255 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 255 N C 1.397 176.807 175.510 -0.165 0.000 1.157 255 N CA 0.932 53.871 53.050 -0.184 0.000 0.918 255 N CB 0.215 38.635 38.487 -0.112 0.000 0.978 255 N HN 0.354 nan 8.380 nan 0.000 0.448 256 I N -0.638 119.792 120.570 -0.233 0.000 3.393 256 I HA -0.046 4.124 4.170 -0.000 0.000 0.250 256 I C 1.498 177.574 176.117 -0.068 0.000 1.122 256 I CA 0.193 61.433 61.300 -0.100 0.000 1.484 256 I CB -0.247 37.747 38.000 -0.010 0.000 1.468 256 I HN -0.086 nan 8.210 nan 0.000 0.461 257 F N 1.013 120.972 119.950 0.014 0.000 2.661 257 F HA 0.104 4.630 4.527 -0.000 0.000 0.298 257 F C 1.828 177.610 175.800 -0.030 0.000 1.137 257 F CA 0.455 58.444 58.000 -0.019 0.000 1.454 257 F CB -1.083 37.898 39.000 -0.031 0.000 1.103 257 F HN 0.045 nan 8.300 nan 0.000 0.577 258 Q N 0.484 120.249 119.800 -0.059 0.000 2.246 258 Q HA 0.159 4.499 4.340 -0.000 0.000 0.202 258 Q C 0.598 176.594 176.000 -0.006 0.000 0.883 258 Q CA -0.182 55.628 55.803 0.011 0.000 0.952 258 Q CB 0.327 29.032 28.738 -0.055 0.000 1.078 258 Q HN 0.392 nan 8.270 nan 0.000 0.493 259 S N -0.030 115.670 115.700 -0.001 0.000 2.632 259 S HA 0.064 4.534 4.470 -0.000 0.000 0.271 259 S C 0.523 175.130 174.600 0.012 0.000 1.260 259 S CA -0.639 57.581 58.200 0.033 0.000 1.010 259 S CB 0.901 64.144 63.200 0.072 0.000 0.965 259 S HN 0.110 nan 8.310 nan 0.000 0.534 260 D N 0.766 121.160 120.400 -0.011 0.000 2.347 260 D HA 0.035 4.675 4.640 -0.000 0.000 0.215 260 D C -0.020 175.971 176.300 -0.515 0.000 0.976 260 D CA 0.993 54.846 54.000 -0.245 0.000 0.884 260 D CB -0.059 40.566 40.800 -0.291 0.000 0.915 260 D HN 0.569 nan 8.370 nan 0.000 0.526 261 H N -0.959 118.169 119.070 0.096 0.000 2.439 261 H HA 0.178 4.734 4.556 -0.000 0.000 0.228 261 H C -1.850 173.541 175.328 0.104 0.000 1.423 261 H CA -1.233 54.854 56.048 0.066 0.000 1.386 261 H CB 1.620 31.381 29.762 -0.003 0.000 1.641 261 H HN -0.044 nan 8.280 nan 0.000 0.508 262 P HA -0.177 nan 4.420 nan 0.000 0.214 262 P C 1.879 179.211 177.300 0.053 0.000 1.163 262 P CA 0.778 63.926 63.100 0.081 0.000 0.883 262 P CB 0.482 32.209 31.700 0.044 0.000 0.788 263 V N 0.316 120.220 119.914 -0.016 0.000 2.282 263 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 263 V C 2.530 178.567 176.094 -0.095 0.000 1.057 263 V CA 2.409 64.611 62.300 -0.164 0.000 1.032 263 V CB -1.873 29.786 31.823 -0.274 0.000 0.645 263 V HN 0.118 nan 8.190 nan 0.000 0.447 264 A N -0.407 122.419 122.820 0.010 0.000 1.883 264 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 264 A C 2.196 179.906 177.584 0.210 0.000 1.186 264 A CA 2.649 54.725 52.037 0.065 0.000 0.624 264 A CB -0.624 18.366 19.000 -0.017 0.000 0.822 264 A HN 0.492 nan 8.150 nan 0.000 0.444 265 M N -0.253 119.518 119.600 0.286 0.000 2.108 265 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 265 M C 2.093 178.446 176.300 0.089 0.000 1.066 265 M CA 1.977 57.379 55.300 0.169 0.000 1.107 265 M CB -0.630 32.023 32.600 0.088 0.000 1.356 265 M HN 0.454 nan 8.290 nan 0.000 0.406 266 M N -0.623 119.020 119.600 0.072 0.000 2.117 266 M HA -0.252 4.228 4.480 -0.000 0.000 0.262 266 M C 2.039 178.391 176.300 0.087 0.000 1.065 266 M CA 1.796 57.140 55.300 0.074 0.000 1.114 266 M CB -0.652 31.994 32.600 0.077 0.000 1.361 266 M HN 0.232 nan 8.290 nan 0.000 0.408 267 K N 0.394 120.835 120.400 0.068 0.000 2.147 267 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 267 K C 2.144 178.812 176.600 0.114 0.000 1.049 267 K CA 1.325 57.666 56.287 0.090 0.000 0.936 267 K CB -0.243 32.288 32.500 0.052 0.000 0.722 267 K HN 0.300 nan 8.250 nan 0.000 0.446 268 A N 1.130 124.018 122.820 0.113 0.000 1.855 268 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 268 A C 2.385 180.029 177.584 0.100 0.000 1.191 268 A CA 1.436 53.542 52.037 0.115 0.000 0.613 268 A CB -0.791 18.279 19.000 0.115 0.000 0.829 268 A HN 0.053 nan 8.150 nan 0.000 0.442 269 V N 0.539 120.497 119.914 0.074 0.000 2.324 269 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 269 V C 2.726 178.862 176.094 0.070 0.000 1.060 269 V CA 2.213 64.545 62.300 0.053 0.000 1.042 269 V CB -0.971 30.873 31.823 0.035 0.000 0.650 269 V HN 0.576 nan 8.190 nan 0.000 0.450 270 Q N -0.140 119.731 119.800 0.118 0.000 2.050 270 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 270 Q C 2.534 178.639 176.000 0.175 0.000 0.980 270 Q CA 1.952 57.861 55.803 0.177 0.000 0.840 270 Q CB -0.599 28.269 28.738 0.217 0.000 0.898 270 Q HN 0.667 nan 8.270 nan 0.000 0.424 271 A N 0.656 123.605 122.820 0.215 0.000 1.917 271 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 271 A C 2.424 180.123 177.584 0.192 0.000 1.182 271 A CA 1.792 53.998 52.037 0.282 0.000 0.633 271 A CB -0.724 18.401 19.000 0.208 0.000 0.819 271 A HN 0.221 nan 8.150 nan 0.000 0.448 272 V N -0.876 119.115 119.914 0.128 0.000 2.453 272 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 272 V C 2.483 178.576 176.094 -0.002 0.000 1.048 272 V CA 1.786 64.151 62.300 0.108 0.000 1.049 272 V CB -0.445 31.445 31.823 0.112 0.000 0.672 272 V HN 0.366 nan 8.190 nan 0.000 0.457 273 V N -0.812 119.054 119.914 -0.079 0.000 2.379 273 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 273 V C 2.292 178.185 176.094 -0.335 0.000 1.035 273 V CA 1.652 63.811 62.300 -0.236 0.000 1.035 273 V CB -0.639 30.991 31.823 -0.323 0.000 0.673 273 V HN 0.584 nan 8.190 nan 0.000 0.457 274 H N -1.181 117.760 119.070 -0.215 0.000 2.520 274 H HA 0.137 4.693 4.556 -0.000 0.000 0.279 274 H C 1.298 176.372 175.328 -0.424 0.000 0.990 274 H CA 1.044 56.856 56.048 -0.393 0.000 1.288 274 H CB 0.318 29.705 29.762 -0.626 0.000 1.446 274 H HN 0.512 nan 8.280 nan 0.000 0.538 275 H N 0.065 119.216 119.070 0.134 0.000 2.674 275 H HA 0.129 4.685 4.556 -0.000 0.000 0.274 275 H C 0.244 175.619 175.328 0.078 0.000 1.121 275 H CA -0.320 55.787 56.048 0.098 0.000 1.132 275 H CB 0.474 30.294 29.762 0.096 0.000 1.606 275 H HN 0.142 nan 8.280 nan 0.000 0.558 276 N N 1.530 120.304 118.700 0.123 0.000 2.714 276 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 276 N C 0.071 175.702 175.510 0.203 0.000 1.117 276 N CA 0.707 53.826 53.050 0.114 0.000 0.719 276 N CB -0.629 37.915 38.487 0.095 0.000 1.081 276 N HN 0.469 nan 8.380 nan 0.000 0.557 277 E N 0.369 120.698 120.200 0.216 0.000 2.438 277 E HA 0.055 4.405 4.350 -0.000 0.000 0.261 277 E C 0.959 177.743 176.600 0.306 0.000 1.103 277 E CA 0.418 56.948 56.400 0.216 0.000 0.959 277 E CB 0.465 30.274 29.700 0.183 0.000 0.958 277 E HN 0.428 nan 8.360 nan 0.000 0.447 278 T N -1.873 112.787 114.554 0.177 0.000 2.874 278 T HA 0.450 4.800 4.350 -0.000 0.000 0.281 278 T C 1.224 175.895 174.700 -0.049 0.000 0.994 278 T CA -0.232 61.862 62.100 -0.010 0.000 1.015 278 T CB 1.448 70.237 68.868 -0.132 0.000 1.028 278 T HN 0.378 nan 8.240 nan 0.000 0.523 279 A N 1.361 124.021 122.820 -0.265 0.000 1.883 279 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 279 A C 1.993 179.554 177.584 -0.038 0.000 1.186 279 A CA 1.879 53.843 52.037 -0.121 0.000 0.624 279 A CB -1.046 17.821 19.000 -0.222 0.000 0.822 279 A HN 0.908 nan 8.150 nan 0.000 0.444 280 D N -0.717 119.637 120.400 -0.077 0.000 2.077 280 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 280 D C 2.179 178.522 176.300 0.072 0.000 0.986 280 D CA 0.886 54.892 54.000 0.010 0.000 0.829 280 D CB -0.392 40.385 40.800 -0.037 0.000 0.983 280 D HN 0.115 nan 8.370 nan 0.000 0.453 281 R N 0.785 121.305 120.500 0.032 0.000 2.113 281 R HA -0.112 4.228 4.340 -0.000 0.000 0.244 281 R C 2.132 178.477 176.300 0.075 0.000 1.142 281 R CA 1.352 57.480 56.100 0.047 0.000 0.953 281 R CB -1.010 29.315 30.300 0.041 0.000 0.860 281 R HN 0.205 nan 8.270 nan 0.000 0.438 282 A N -0.342 122.536 122.820 0.096 0.000 1.902 282 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 282 A C 2.095 179.772 177.584 0.156 0.000 1.181 282 A CA 1.290 53.398 52.037 0.119 0.000 0.623 282 A CB -0.785 18.291 19.000 0.125 0.000 0.818 282 A HN 0.418 nan 8.150 nan 0.000 0.443 283 Y N 1.056 121.377 120.300 0.036 0.000 2.256 283 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 283 Y C 2.147 178.117 175.900 0.117 0.000 1.155 283 Y CA 2.063 60.204 58.100 0.068 0.000 1.203 283 Y CB -0.282 38.188 38.460 0.017 0.000 0.980 283 Y HN 0.517 nan 8.280 nan 0.000 0.530 284 E N -0.553 119.660 120.200 0.022 0.000 2.152 284 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 284 E C 2.159 178.715 176.600 -0.074 0.000 0.983 284 E CA 0.724 57.083 56.400 -0.068 0.000 0.818 284 E CB -0.272 29.421 29.700 -0.012 0.000 0.758 284 E HN 0.333 nan 8.360 nan 0.000 0.467 285 L N 0.610 121.829 121.223 -0.007 0.000 2.131 285 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 285 L C 2.102 178.961 176.870 -0.018 0.000 1.092 285 L CA 1.785 56.624 54.840 -0.002 0.000 0.759 285 L CB -0.515 41.572 42.059 0.047 0.000 0.903 285 L HN 0.235 nan 8.230 nan 0.000 0.435 286 Y N 0.095 120.301 120.300 -0.157 0.000 2.337 286 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 286 Y C 2.331 178.050 175.900 -0.302 0.000 1.123 286 Y CA 1.263 59.244 58.100 -0.199 0.000 1.201 286 Y CB -0.111 38.243 38.460 -0.176 0.000 1.011 286 Y HN 0.102 nan 8.280 nan 0.000 0.545 287 L N -0.045 120.912 121.223 -0.443 0.000 2.313 287 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 287 L C 2.472 179.120 176.870 -0.369 0.000 1.119 287 L CA 1.154 55.692 54.840 -0.503 0.000 0.809 287 L CB -0.613 41.209 42.059 -0.395 0.000 0.933 287 L HN 0.327 nan 8.230 nan 0.000 0.449 288 S N -1.533 114.008 115.700 -0.265 0.000 2.461 288 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 288 S C 0.753 175.225 174.600 -0.214 0.000 1.005 288 S CA 0.128 58.211 58.200 -0.194 0.000 0.942 288 S CB 0.052 63.178 63.200 -0.123 0.000 0.776 288 S HN 0.360 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.030 120.200 -0.283 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.230 56.400 -0.284 0.000 0.976 289 E CB 0.000 29.586 29.700 -0.190 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440