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 3evp_1_A DATA FIRST_RESID 58 DATA SEQUENCE SSLENVYIMA DKQKNGIKAN FKIRHNIEDG GVQLAYHYQQ NTPIGDGPVL DATA SEQUENCE LPDNHYLSTQ SKLSKDPNEK RDHMVLLEFV TAAGIXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGEELFT GVVPILVELD GDVNGHKFSV SGEGEGDATY GKLTLKFICT DATA SEQUENCE TGKLPVPWPT LVTTLXXXVQ CFSRYPDHMK QHDFFKSAMP EGYIQERTIF DATA SEQUENCE FKDDGNYKTR AEVKFEGDTL VNRIELKGID FKEDGNILGH KLEYN 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 58 S HA 0.000 nan 4.470 nan 0.000 0.327 58 S C 0.000 174.609 174.600 0.015 0.000 1.055 58 S CA 0.000 58.214 58.200 0.024 0.000 1.107 58 S CB 0.000 63.226 63.200 0.043 0.000 0.593 59 S N 0.323 116.031 115.700 0.014 0.000 2.570 59 S HA 0.860 5.426 4.470 0.160 0.000 0.286 59 S C -1.463 173.139 174.600 0.004 0.000 1.099 59 S CA -0.840 57.361 58.200 0.002 0.000 0.913 59 S CB 1.592 64.789 63.200 -0.006 0.000 1.085 59 S HN 1.573 nan 8.310 nan 0.000 0.480 60 L N 1.624 122.842 121.223 -0.008 0.000 2.439 60 L HA 0.704 5.140 4.340 0.160 0.000 0.270 60 L C -1.356 175.496 176.870 -0.031 0.000 0.972 60 L CA -0.034 54.801 54.840 -0.008 0.000 0.836 60 L CB 1.574 43.635 42.059 0.004 0.000 1.255 60 L HN 0.863 nan 8.230 nan 0.000 0.404 61 E N 3.182 123.354 120.200 -0.047 0.000 2.343 61 E HA 0.477 4.923 4.350 0.160 0.000 0.270 61 E C -1.287 175.262 176.600 -0.086 0.000 0.895 61 E CA -0.871 55.485 56.400 -0.073 0.000 0.767 61 E CB 2.127 31.773 29.700 -0.090 0.000 1.248 61 E HN 0.439 nan 8.360 nan 0.000 0.440 62 N N 0.636 119.281 118.700 -0.092 0.000 2.424 62 N HA 0.272 5.108 4.740 0.160 0.000 0.271 62 N C -0.817 174.636 175.510 -0.094 0.000 0.985 62 N CA -0.400 52.606 53.050 -0.073 0.000 0.921 62 N CB 1.820 40.167 38.487 -0.232 0.000 1.149 62 N HN 0.100 nan 8.380 nan 0.000 0.492 63 V N 3.624 123.446 119.914 -0.153 0.000 2.385 63 V HA 0.108 4.324 4.120 0.160 0.000 0.269 63 V C -0.387 175.746 176.094 0.065 0.000 1.043 63 V CA -0.657 61.487 62.300 -0.261 0.000 0.906 63 V CB -0.060 31.450 31.823 -0.522 0.000 0.995 63 V HN 0.491 nan 8.190 nan 0.000 0.467 64 Y N 6.652 126.979 120.300 0.046 0.000 2.365 64 Y HA 0.569 5.212 4.550 0.155 0.000 0.340 64 Y C -0.061 175.841 175.900 0.004 0.000 1.016 64 Y CA -0.757 57.363 58.100 0.033 0.000 1.196 64 Y CB 0.672 39.157 38.460 0.042 0.000 1.167 64 Y HN 0.515 nan 8.280 nan 0.000 0.509 65 I N 8.335 128.578 120.570 -0.545 0.000 2.441 65 I HA 0.436 4.702 4.170 0.160 0.000 0.295 65 I C -0.430 175.328 176.117 -0.600 0.000 0.994 65 I CA -0.890 60.112 61.300 -0.495 0.000 1.144 65 I CB 1.539 39.225 38.000 -0.524 0.000 1.314 65 I HN 0.639 nan 8.210 nan 0.000 0.445 66 M N 4.272 123.655 119.600 -0.362 0.000 2.550 66 M HA 0.806 5.381 4.480 0.160 0.000 0.292 66 M C -0.848 175.353 176.300 -0.165 0.000 1.221 66 M CA -0.806 54.346 55.300 -0.247 0.000 0.873 66 M CB 2.068 34.560 32.600 -0.180 0.000 1.727 66 M HN 0.480 nan 8.290 nan 0.000 0.459 67 A N 1.036 123.792 122.820 -0.106 0.000 2.445 67 A HA 0.322 4.738 4.320 0.160 0.000 0.242 67 A C -0.583 176.940 177.584 -0.102 0.000 1.075 67 A CA 0.155 52.128 52.037 -0.106 0.000 0.777 67 A CB 0.004 18.977 19.000 -0.045 0.000 1.013 67 A HN 0.834 nan 8.150 nan 0.000 0.493 68 D N 1.046 121.369 120.400 -0.128 0.000 2.412 68 D HA 0.257 4.993 4.640 0.160 0.000 0.276 68 D C 0.735 176.994 176.300 -0.069 0.000 1.196 68 D CA -0.312 53.633 54.000 -0.091 0.000 0.905 68 D CB 0.386 41.120 40.800 -0.109 0.000 1.081 68 D HN 0.517 nan 8.370 nan 0.000 0.502 69 K N 0.940 121.316 120.400 -0.040 0.000 2.147 69 K HA -0.153 4.263 4.320 0.160 0.000 0.205 69 K C 1.648 178.241 176.600 -0.012 0.000 1.049 69 K CA 0.750 57.025 56.287 -0.021 0.000 0.936 69 K CB 0.294 32.788 32.500 -0.009 0.000 0.722 69 K HN 0.384 nan 8.250 nan 0.000 0.446 70 Q N 1.174 120.967 119.800 -0.012 0.000 2.291 70 Q HA -0.120 4.316 4.340 0.160 0.000 0.206 70 Q C 0.782 176.781 176.000 -0.002 0.000 0.976 70 Q CA 1.335 57.135 55.803 -0.005 0.000 0.875 70 Q CB 0.304 29.040 28.738 -0.004 0.000 0.927 70 Q HN 0.165 nan 8.270 nan 0.000 0.450 71 K N -0.384 120.009 120.400 -0.010 0.000 2.387 71 K HA 0.093 4.508 4.320 0.160 0.000 0.203 71 K C -0.023 176.581 176.600 0.007 0.000 1.030 71 K CA 0.040 56.326 56.287 -0.002 0.000 1.099 71 K CB 0.534 33.027 32.500 -0.011 0.000 0.863 71 K HN 0.083 nan 8.250 nan 0.000 0.529 72 N N 1.058 119.760 118.700 0.004 0.000 2.727 72 N HA -0.176 4.659 4.740 0.160 0.000 0.249 72 N C -0.468 175.067 175.510 0.042 0.000 1.048 72 N CA 1.063 54.133 53.050 0.033 0.000 0.714 72 N CB -0.926 37.599 38.487 0.063 0.000 0.959 72 N HN 0.525 nan 8.380 nan 0.000 0.544 73 G N -1.143 107.591 108.800 -0.109 0.000 3.003 73 G HA2 0.752 4.808 3.960 0.160 0.000 0.243 73 G HA3 0.752 4.808 3.960 0.160 0.000 0.243 73 G C -0.580 173.953 174.900 -0.611 0.000 1.176 73 G CA -0.238 44.610 45.100 -0.419 0.000 0.812 73 G HN 0.579 nan 8.290 nan 0.000 0.584 74 I N -2.911 117.198 120.570 -0.768 0.000 3.074 74 I HA 0.800 5.066 4.170 0.160 0.000 0.310 74 I C -1.187 174.740 176.117 -0.317 0.000 1.153 74 I CA -1.179 59.788 61.300 -0.554 0.000 0.993 74 I CB 2.616 40.172 38.000 -0.740 0.000 1.237 74 I HN 0.293 nan 8.210 nan 0.000 0.443 75 K N 1.867 122.154 120.400 -0.188 0.000 2.400 75 K HA 0.923 5.339 4.320 0.160 0.000 0.246 75 K C -1.212 175.374 176.600 -0.024 0.000 0.995 75 K CA -1.038 55.212 56.287 -0.063 0.000 0.840 75 K CB 2.494 34.989 32.500 -0.009 0.000 1.293 75 K HN 0.881 nan 8.250 nan 0.000 0.445 76 A N 1.523 124.395 122.820 0.088 0.000 2.587 76 A HA 0.558 4.974 4.320 0.160 0.000 0.293 76 A C -1.690 176.035 177.584 0.235 0.000 1.087 76 A CA -0.898 51.236 52.037 0.162 0.000 0.692 76 A CB 1.364 20.500 19.000 0.228 0.000 1.291 76 A HN 0.918 nan 8.150 nan 0.000 0.407 77 N N -0.440 118.438 118.700 0.296 0.000 2.494 77 N HA 0.825 5.661 4.740 0.160 0.000 0.270 77 N C -1.003 174.682 175.510 0.291 0.000 1.285 77 N CA -0.432 52.693 53.050 0.125 0.000 0.812 77 N CB 2.425 40.917 38.487 0.008 0.000 1.557 77 N HN 1.162 nan 8.380 nan 0.000 0.487 78 F N -2.295 117.596 119.950 -0.100 0.000 2.878 78 F HA 0.539 5.129 4.527 0.106 0.000 0.322 78 F C -2.031 173.698 175.800 -0.118 0.000 1.154 78 F CA -1.172 56.771 58.000 -0.096 0.000 0.896 78 F CB 1.193 40.130 39.000 -0.104 0.000 1.313 78 F HN 0.303 nan 8.300 nan 0.000 0.451 79 K N 2.236 122.650 120.400 0.024 0.000 2.324 79 K HA 0.665 5.080 4.320 0.160 0.000 0.253 79 K C -1.450 175.087 176.600 -0.104 0.000 0.932 79 K CA -0.883 55.329 56.287 -0.126 0.000 0.799 79 K CB 2.544 34.957 32.500 -0.144 0.000 1.154 79 K HN 0.430 nan 8.250 nan 0.000 0.425 80 I N 2.734 123.182 120.570 -0.203 0.000 2.392 80 I HA 0.292 4.558 4.170 0.160 0.000 0.295 80 I C 0.004 175.920 176.117 -0.334 0.000 0.985 80 I CA -0.750 60.395 61.300 -0.259 0.000 1.221 80 I CB 1.454 39.253 38.000 -0.336 0.000 1.366 80 I HN 0.494 nan 8.210 nan 0.000 0.467 81 R N 5.317 125.657 120.500 -0.267 0.000 2.278 81 R HA 0.310 4.746 4.340 0.160 0.000 0.322 81 R C -0.508 175.703 176.300 -0.148 0.000 1.058 81 R CA -0.607 55.382 56.100 -0.184 0.000 0.991 81 R CB 0.441 30.680 30.300 -0.102 0.000 1.140 81 R HN 0.460 nan 8.270 nan 0.000 0.518 82 H N 1.536 120.623 119.070 0.028 0.000 2.683 82 H HA 0.118 4.741 4.556 0.113 0.000 0.339 82 H C 0.094 175.443 175.328 0.034 0.000 1.081 82 H CA -0.054 56.024 56.048 0.049 0.000 1.432 82 H CB 0.817 30.635 29.762 0.094 0.000 1.462 82 H HN 0.344 nan 8.280 nan 0.000 0.557 83 N N 3.281 122.077 118.700 0.159 0.000 2.444 83 N HA 0.161 4.997 4.740 0.160 0.000 0.271 83 N C 0.334 175.898 175.510 0.089 0.000 1.069 83 N CA -0.199 52.908 53.050 0.095 0.000 0.965 83 N CB 1.379 39.908 38.487 0.070 0.000 1.092 83 N HN 0.417 nan 8.380 nan 0.000 0.476 84 I N 1.252 121.863 120.570 0.070 0.000 2.499 84 I HA 0.016 4.282 4.170 0.160 0.000 0.296 84 I C 1.958 178.102 176.117 0.046 0.000 0.992 84 I CA -0.485 60.848 61.300 0.055 0.000 1.297 84 I CB 1.087 39.116 38.000 0.048 0.000 1.410 84 I HN 0.588 nan 8.210 nan 0.000 0.507 85 E N 3.113 123.338 120.200 0.042 0.000 2.267 85 E HA -0.263 4.183 4.350 0.160 0.000 0.197 85 E C 0.689 177.308 176.600 0.032 0.000 0.998 85 E CA 1.412 57.835 56.400 0.039 0.000 0.830 85 E CB -0.222 29.500 29.700 0.037 0.000 0.751 85 E HN 0.795 nan 8.360 nan 0.000 0.491 86 D N -0.234 120.183 120.400 0.029 0.000 2.340 86 D HA 0.063 4.799 4.640 0.160 0.000 0.220 86 D C 1.359 177.674 176.300 0.024 0.000 1.039 86 D CA 0.706 54.720 54.000 0.024 0.000 0.866 86 D CB 0.492 41.305 40.800 0.022 0.000 0.913 86 D HN 0.373 nan 8.370 nan 0.000 0.523 87 G N -0.946 107.870 108.800 0.027 0.000 2.232 87 G HA2 -0.166 3.890 3.960 0.160 0.000 0.226 87 G HA3 -0.166 3.890 3.960 0.160 0.000 0.226 87 G C 0.745 175.661 174.900 0.026 0.000 0.996 87 G CA 0.061 45.176 45.100 0.025 0.000 0.626 87 G HN 0.773 nan 8.290 nan 0.000 0.509 88 G N -0.889 107.928 108.800 0.029 0.000 2.525 88 G HA2 0.590 4.645 3.960 0.160 0.000 0.276 88 G HA3 0.590 4.645 3.960 0.160 0.000 0.276 88 G C -0.121 174.800 174.900 0.036 0.000 1.388 88 G CA 0.464 45.582 45.100 0.029 0.000 1.050 88 G HN 1.407 nan 8.290 nan 0.000 0.520 89 V N -0.875 119.060 119.914 0.035 0.000 2.709 89 V HA 0.624 4.840 4.120 0.160 0.000 0.308 89 V C -1.171 174.955 176.094 0.052 0.000 1.062 89 V CA -0.832 61.492 62.300 0.040 0.000 0.901 89 V CB 2.009 33.839 31.823 0.012 0.000 1.003 89 V HN 0.785 nan 8.190 nan 0.000 0.425 90 Q N 5.582 125.437 119.800 0.093 0.000 2.400 90 Q HA 0.539 4.975 4.340 0.160 0.000 0.255 90 Q C -1.206 174.853 176.000 0.099 0.000 1.008 90 Q CA -0.129 55.753 55.803 0.132 0.000 0.841 90 Q CB 1.115 29.978 28.738 0.207 0.000 1.220 90 Q HN 0.830 nan 8.270 nan 0.000 0.474 91 L N 2.523 123.730 121.223 -0.027 0.000 2.426 91 L HA 0.564 5.000 4.340 0.160 0.000 0.271 91 L C -0.103 176.614 176.870 -0.256 0.000 1.169 91 L CA -0.493 54.200 54.840 -0.245 0.000 0.836 91 L CB 0.894 42.666 42.059 -0.479 0.000 1.112 91 L HN 0.767 nan 8.230 nan 0.000 0.465 92 A N 4.024 126.616 122.820 -0.380 0.000 2.363 92 A HA 0.528 4.944 4.320 0.160 0.000 0.296 92 A C -1.243 176.131 177.584 -0.350 0.000 1.237 92 A CA -0.438 51.319 52.037 -0.466 0.000 0.773 92 A CB 0.247 18.969 19.000 -0.463 0.000 1.153 92 A HN 0.554 nan 8.150 nan 0.000 0.473 93 Y N 1.817 122.010 120.300 -0.177 0.000 2.393 93 Y HA 0.378 5.026 4.550 0.165 0.000 0.338 93 Y C 0.477 176.177 175.900 -0.333 0.000 1.029 93 Y CA 0.373 58.370 58.100 -0.173 0.000 1.239 93 Y CB 0.584 39.035 38.460 -0.015 0.000 1.170 93 Y HN 0.681 nan 8.280 nan 0.000 0.515 94 H N 2.495 121.177 119.070 -0.647 0.000 2.467 94 H HA 0.375 5.009 4.556 0.130 0.000 0.326 94 H C -1.367 173.409 175.328 -0.920 0.000 1.094 94 H CA -1.009 54.556 56.048 -0.804 0.000 1.253 94 H CB 0.539 29.373 29.762 -1.545 0.000 1.439 94 H HN 0.527 nan 8.280 nan 0.000 0.479 95 Y N 1.277 121.539 120.300 -0.064 0.000 2.350 95 Y HA 0.348 4.998 4.550 0.168 0.000 0.338 95 Y C 0.017 175.940 175.900 0.040 0.000 0.961 95 Y CA -0.724 57.391 58.100 0.025 0.000 1.100 95 Y CB 1.810 40.318 38.460 0.081 0.000 1.179 95 Y HN 0.536 nan 8.280 nan 0.000 0.454 96 Q N 3.622 123.542 119.800 0.200 0.000 2.397 96 Q HA 0.544 4.980 4.340 0.160 0.000 0.275 96 Q C -1.730 174.350 176.000 0.133 0.000 1.090 96 Q CA -0.944 54.968 55.803 0.181 0.000 0.809 96 Q CB 2.473 31.363 28.738 0.253 0.000 1.362 96 Q HN 0.798 nan 8.270 nan 0.000 0.431 97 Q N 1.839 121.701 119.800 0.104 0.000 2.359 97 Q HA 0.607 5.042 4.340 0.160 0.000 0.274 97 Q C -1.589 174.431 176.000 0.032 0.000 1.074 97 Q CA -0.996 54.830 55.803 0.037 0.000 0.810 97 Q CB 1.880 30.637 28.738 0.033 0.000 1.342 97 Q HN 0.515 nan 8.270 nan 0.000 0.427 98 N N 1.093 119.746 118.700 -0.080 0.000 2.296 98 N HA 0.561 5.397 4.740 0.160 0.000 0.294 98 N C -1.606 173.855 175.510 -0.082 0.000 1.033 98 N CA -0.418 52.597 53.050 -0.058 0.000 0.839 98 N CB 2.380 40.723 38.487 -0.240 0.000 1.395 98 N HN 0.746 nan 8.380 nan 0.000 0.479 99 T N -1.348 113.285 114.554 0.133 0.000 2.861 99 T HA 0.624 5.070 4.350 0.160 0.000 0.287 99 T C -3.013 171.878 174.700 0.319 0.000 1.003 99 T CA -2.221 59.977 62.100 0.164 0.000 0.977 99 T CB 2.214 71.145 68.868 0.104 0.000 0.996 99 T HN 0.122 nan 8.240 nan 0.000 0.448 100 P HA 0.336 nan 4.420 nan 0.000 0.272 100 P C 0.576 177.987 177.300 0.184 0.000 1.223 100 P CA -0.556 62.715 63.100 0.285 0.000 0.784 100 P CB 1.117 32.941 31.700 0.207 0.000 0.923 101 I N 0.393 121.056 120.570 0.154 0.000 2.480 101 I HA 0.018 4.284 4.170 0.160 0.000 0.251 101 I C 1.672 177.834 176.117 0.075 0.000 1.124 101 I CA 0.812 62.174 61.300 0.103 0.000 1.444 101 I CB -0.561 37.489 38.000 0.083 0.000 1.098 101 I HN 0.427 nan 8.210 nan 0.000 0.428 102 G N 0.808 109.648 108.800 0.067 0.000 2.616 102 G HA2 0.059 4.114 3.960 0.160 0.000 0.268 102 G HA3 0.059 4.114 3.960 0.160 0.000 0.268 102 G C 0.070 174.999 174.900 0.047 0.000 1.213 102 G CA -0.010 45.118 45.100 0.047 0.000 0.926 102 G HN 0.373 nan 8.290 nan 0.000 0.523 103 D N -0.992 119.429 120.400 0.034 0.000 2.368 103 D HA 0.192 4.927 4.640 0.160 0.000 0.218 103 D C 1.121 177.436 176.300 0.025 0.000 1.112 103 D CA 0.021 54.040 54.000 0.032 0.000 0.834 103 D CB 0.011 40.827 40.800 0.027 0.000 0.953 103 D HN 0.470 nan 8.370 nan 0.000 0.505 104 G N 0.877 109.689 108.800 0.020 0.000 2.525 104 G HA2 0.499 4.555 3.960 0.160 0.000 0.287 104 G HA3 0.499 4.555 3.960 0.160 0.000 0.287 104 G C -2.234 172.672 174.900 0.010 0.000 1.350 104 G CA -1.100 44.006 45.100 0.010 0.000 1.039 104 G HN 0.077 nan 8.290 nan 0.000 0.513 105 P HA 0.395 nan 4.420 nan 0.000 0.278 105 P C -0.329 176.962 177.300 -0.016 0.000 1.238 105 P CA -0.226 62.873 63.100 -0.002 0.000 0.794 105 P CB 1.552 33.245 31.700 -0.012 0.000 0.955 106 V N -0.452 119.462 119.914 -0.001 0.000 3.141 106 V HA 0.531 4.747 4.120 0.160 0.000 0.312 106 V C -0.375 175.715 176.094 -0.006 0.000 1.157 106 V CA -1.352 60.932 62.300 -0.028 0.000 1.041 106 V CB 1.561 33.401 31.823 0.028 0.000 1.071 106 V HN 0.280 nan 8.190 nan 0.000 0.441 107 L N 2.152 123.353 121.223 -0.037 0.000 2.278 107 L HA 0.454 4.890 4.340 0.160 0.000 0.287 107 L C -0.571 176.335 176.870 0.059 0.000 1.072 107 L CA -0.178 54.641 54.840 -0.035 0.000 0.819 107 L CB 0.844 42.829 42.059 -0.123 0.000 1.176 107 L HN 0.494 nan 8.230 nan 0.000 0.435 108 L N 6.742 127.986 121.223 0.036 0.000 2.262 108 L HA 0.442 4.878 4.340 0.160 0.000 0.288 108 L C -1.906 175.004 176.870 0.066 0.000 1.035 108 L CA -1.687 53.178 54.840 0.041 0.000 0.820 108 L CB 1.098 43.170 42.059 0.021 0.000 1.204 108 L HN 0.408 nan 8.230 nan 0.000 0.424 109 P HA 0.231 nan 4.420 nan 0.000 0.282 109 P C -0.976 176.451 177.300 0.210 0.000 1.259 109 P CA -0.669 62.593 63.100 0.270 0.000 0.826 109 P CB 1.309 33.189 31.700 0.301 0.000 1.064 110 D N 0.781 121.317 120.400 0.226 0.000 2.361 110 D HA 0.067 4.802 4.640 0.160 0.000 0.239 110 D C 0.376 176.701 176.300 0.042 0.000 1.200 110 D CA 0.347 54.363 54.000 0.027 0.000 0.915 110 D CB 0.112 40.831 40.800 -0.135 0.000 1.170 110 D HN 0.256 nan 8.370 nan 0.000 0.444 111 N N 1.706 120.409 118.700 0.005 0.000 2.458 111 N HA 0.062 4.898 4.740 0.160 0.000 0.258 111 N C 0.217 175.757 175.510 0.050 0.000 1.219 111 N CA 0.482 53.492 53.050 -0.067 0.000 0.902 111 N CB 0.291 38.766 38.487 -0.020 0.000 1.076 111 N HN 0.496 nan 8.380 nan 0.000 0.455 112 H N -0.966 118.017 119.070 -0.144 0.000 2.883 112 H HA 0.356 5.008 4.556 0.161 0.000 0.277 112 H C -1.360 174.023 175.328 0.091 0.000 1.451 112 H CA -0.863 55.169 56.048 -0.028 0.000 1.157 112 H CB 0.619 30.302 29.762 -0.131 0.000 1.851 112 H HN 0.539 nan 8.280 nan 0.000 0.566 113 Y N -0.323 119.974 120.300 -0.005 0.000 2.605 113 Y HA 0.695 5.338 4.550 0.154 0.000 0.343 113 Y C -1.501 174.368 175.900 -0.051 0.000 1.036 113 Y CA -1.504 56.550 58.100 -0.077 0.000 1.065 113 Y CB 1.675 40.154 38.460 0.033 0.000 1.288 113 Y HN 0.470 nan 8.280 nan 0.000 0.481 114 L N 2.877 124.126 121.223 0.044 0.000 2.280 114 L HA 0.399 4.835 4.340 0.160 0.000 0.287 114 L C 0.067 176.972 176.870 0.059 0.000 1.023 114 L CA -0.817 53.990 54.840 -0.056 0.000 0.819 114 L CB 1.707 43.706 42.059 -0.101 0.000 1.212 114 L HN 0.810 nan 8.230 nan 0.000 0.420 115 S N 2.296 118.033 115.700 0.061 0.000 2.422 115 S HA 0.315 4.881 4.470 0.160 0.000 0.283 115 S C -0.068 174.549 174.600 0.028 0.000 1.163 115 S CA -0.307 57.967 58.200 0.123 0.000 1.054 115 S CB 0.048 63.334 63.200 0.143 0.000 0.967 115 S HN 0.575 nan 8.310 nan 0.000 0.499 116 T N 5.719 120.271 114.554 -0.004 0.000 2.815 116 T HA 0.337 4.782 4.350 0.160 0.000 0.289 116 T C -0.645 174.057 174.700 0.002 0.000 1.000 116 T CA -0.504 61.580 62.100 -0.027 0.000 0.958 116 T CB 1.283 70.082 68.868 -0.115 0.000 0.944 116 T HN 0.703 nan 8.240 nan 0.000 0.442 117 Q N 2.322 122.155 119.800 0.056 0.000 2.322 117 Q HA 0.619 5.055 4.340 0.160 0.000 0.265 117 Q C -1.108 174.940 176.000 0.079 0.000 0.985 117 Q CA -0.516 55.336 55.803 0.082 0.000 0.849 117 Q CB 0.968 29.795 28.738 0.148 0.000 1.274 117 Q HN 0.603 nan 8.270 nan 0.000 0.449 118 S N 3.161 118.888 115.700 0.046 0.000 2.536 118 S HA 0.598 5.164 4.470 0.160 0.000 0.298 118 S C -1.284 173.331 174.600 0.025 0.000 1.083 118 S CA -0.864 57.350 58.200 0.023 0.000 0.995 118 S CB 1.491 64.694 63.200 0.005 0.000 1.058 118 S HN 0.507 nan 8.310 nan 0.000 0.488 119 K N 1.744 122.152 120.400 0.013 0.000 2.471 119 K HA 0.545 4.961 4.320 0.160 0.000 0.252 119 K C -1.714 174.867 176.600 -0.032 0.000 0.938 119 K CA -0.721 55.570 56.287 0.007 0.000 0.796 119 K CB 1.647 34.178 32.500 0.053 0.000 1.161 119 K HN 0.246 nan 8.250 nan 0.000 0.425 120 L N 1.870 123.040 121.223 -0.089 0.000 2.317 120 L HA 0.501 4.937 4.340 0.160 0.000 0.281 120 L C 0.092 176.960 176.870 -0.003 0.000 1.024 120 L CA 0.045 54.785 54.840 -0.167 0.000 0.810 120 L CB 1.764 43.472 42.059 -0.585 0.000 1.240 120 L HN 0.882 nan 8.230 nan 0.000 0.427 121 S N 1.206 116.985 115.700 0.133 0.000 2.776 121 S HA 0.816 5.382 4.470 0.160 0.000 0.292 121 S C -1.223 173.490 174.600 0.188 0.000 1.187 121 S CA -1.057 57.269 58.200 0.211 0.000 0.834 121 S CB 2.170 65.431 63.200 0.101 0.000 1.199 121 S HN 0.296 nan 8.310 nan 0.000 0.514 122 K N 0.910 121.365 120.400 0.092 0.000 2.375 122 K HA 0.492 4.908 4.320 0.160 0.000 0.249 122 K C -1.735 174.974 176.600 0.181 0.000 0.942 122 K CA -0.514 55.810 56.287 0.062 0.000 0.806 122 K CB 1.821 34.272 32.500 -0.083 0.000 1.227 122 K HN 0.799 nan 8.250 nan 0.000 0.430 123 D N 3.338 123.958 120.400 0.368 0.000 2.316 123 D HA 0.146 4.882 4.640 0.160 0.000 0.245 123 D C -1.443 174.882 176.300 0.041 0.000 1.171 123 D CA -2.015 52.036 54.000 0.085 0.000 0.856 123 D CB 1.251 41.989 40.800 -0.102 0.000 1.090 123 D HN 0.091 nan 8.370 nan 0.000 0.476 124 P HA -0.063 nan 4.420 nan 0.000 0.223 124 P C 0.178 177.467 177.300 -0.018 0.000 1.151 124 P CA 0.495 63.600 63.100 0.008 0.000 0.787 124 P CB 0.462 32.164 31.700 0.003 0.000 0.788 125 N N 0.187 118.859 118.700 -0.046 0.000 2.279 125 N HA 0.062 4.898 4.740 0.160 0.000 0.226 125 N C -0.056 175.394 175.510 -0.100 0.000 1.126 125 N CA 0.243 53.257 53.050 -0.059 0.000 0.846 125 N CB 0.124 38.578 38.487 -0.054 0.000 1.050 125 N HN 0.225 nan 8.380 nan 0.000 0.502 126 E N 0.624 120.735 120.200 -0.149 0.000 2.165 126 E HA 0.273 4.719 4.350 0.160 0.000 0.266 126 E C 0.264 176.784 176.600 -0.134 0.000 0.889 126 E CA -0.391 55.853 56.400 -0.260 0.000 0.756 126 E CB 0.820 30.096 29.700 -0.706 0.000 1.131 126 E HN -0.275 nan 8.360 nan 0.000 0.411 127 K N 2.993 123.352 120.400 -0.068 0.000 2.361 127 K HA 0.227 4.643 4.320 0.160 0.000 0.194 127 K C 0.169 176.795 176.600 0.044 0.000 1.032 127 K CA 0.070 56.358 56.287 0.002 0.000 1.048 127 K CB 0.260 32.758 32.500 -0.004 0.000 0.842 127 K HN 0.424 nan 8.250 nan 0.000 0.526 128 R N 1.550 122.070 120.500 0.033 0.000 2.679 128 R HA 0.044 4.480 4.340 0.160 0.000 0.269 128 R C 0.046 176.485 176.300 0.230 0.000 1.076 128 R CA -0.383 55.777 56.100 0.099 0.000 1.160 128 R CB 0.248 30.596 30.300 0.079 0.000 1.054 128 R HN -0.074 nan 8.270 nan 0.000 0.507 129 D N 1.994 122.543 120.400 0.248 0.000 2.401 129 D HA 0.007 4.743 4.640 0.160 0.000 0.254 129 D C -0.474 176.132 176.300 0.511 0.000 1.192 129 D CA 0.655 54.868 54.000 0.357 0.000 0.885 129 D CB 0.325 41.309 40.800 0.307 0.000 1.147 129 D HN 0.539 nan 8.370 nan 0.000 0.478 130 H N 1.465 120.605 119.070 0.117 0.000 2.981 130 H HA 0.506 5.159 4.556 0.162 0.000 0.327 130 H C -1.665 173.088 175.328 -0.958 0.000 1.342 130 H CA -1.119 54.742 56.048 -0.312 0.000 1.123 130 H CB 0.921 30.598 29.762 -0.143 0.000 1.851 130 H HN 0.409 nan 8.280 nan 0.000 0.531 131 M N 2.285 121.296 119.600 -0.982 0.000 2.324 131 M HA 0.447 5.023 4.480 0.160 0.000 0.288 131 M C -2.043 174.193 176.300 -0.108 0.000 1.097 131 M CA -0.761 54.138 55.300 -0.669 0.000 0.928 131 M CB 2.032 34.124 32.600 -0.847 0.000 1.648 131 M HN 0.381 nan 8.290 nan 0.000 0.460 132 V N 5.209 125.127 119.914 0.007 0.000 2.427 132 V HA 0.595 4.811 4.120 0.160 0.000 0.286 132 V C -0.886 175.238 176.094 0.050 0.000 1.034 132 V CA -0.687 61.641 62.300 0.046 0.000 0.893 132 V CB 1.465 33.322 31.823 0.057 0.000 0.982 132 V HN 0.771 nan 8.190 nan 0.000 0.452 133 L N 6.035 127.292 121.223 0.056 0.000 2.410 133 L HA 0.754 5.190 4.340 0.160 0.000 0.270 133 L C -1.178 175.683 176.870 -0.015 0.000 0.983 133 L CA -0.430 54.445 54.840 0.059 0.000 0.822 133 L CB 1.761 43.941 42.059 0.201 0.000 1.285 133 L HN 0.616 nan 8.230 nan 0.000 0.409 134 L N 4.183 125.374 121.223 -0.052 0.000 2.362 134 L HA 0.672 5.108 4.340 0.160 0.000 0.275 134 L C -1.018 175.732 176.870 -0.199 0.000 0.998 134 L CA 0.175 54.922 54.840 -0.155 0.000 0.820 134 L CB 1.724 43.718 42.059 -0.108 0.000 1.270 134 L HN 0.733 nan 8.230 nan 0.000 0.415 135 E N 4.103 124.091 120.200 -0.354 0.000 2.340 135 E HA 0.472 4.918 4.350 0.160 0.000 0.273 135 E C -1.798 174.479 176.600 -0.539 0.000 0.891 135 E CA -0.502 55.729 56.400 -0.282 0.000 0.757 135 E CB 2.319 31.949 29.700 -0.118 0.000 1.231 135 E HN 0.442 nan 8.360 nan 0.000 0.439 136 F N 1.127 121.088 119.950 0.019 0.000 2.507 136 F HA 0.426 5.054 4.527 0.167 0.000 0.328 136 F C -0.476 175.330 175.800 0.009 0.000 1.136 136 F CA -0.851 57.165 58.000 0.027 0.000 0.930 136 F CB 1.694 40.711 39.000 0.028 0.000 1.166 136 F HN 0.063 nan 8.300 nan 0.000 0.436 137 V N 2.195 122.203 119.914 0.157 0.000 2.577 137 V HA 0.649 4.865 4.120 0.160 0.000 0.303 137 V C -0.630 175.477 176.094 0.020 0.000 1.042 137 V CA -0.609 61.724 62.300 0.054 0.000 0.872 137 V CB 2.213 34.035 31.823 -0.001 0.000 0.998 137 V HN 0.784 nan 8.190 nan 0.000 0.423 138 T N 3.352 117.883 114.554 -0.039 0.000 2.921 138 T HA 0.699 5.145 4.350 0.160 0.000 0.297 138 T C 0.014 174.569 174.700 -0.242 0.000 1.013 138 T CA -0.302 61.732 62.100 -0.109 0.000 0.990 138 T CB 1.794 70.627 68.868 -0.057 0.000 1.023 138 T HN 0.988 nan 8.240 nan 0.000 0.447 139 A N 2.348 124.911 122.820 -0.428 0.000 2.407 139 A HA 0.817 5.233 4.320 0.160 0.000 0.248 139 A C 0.247 177.553 177.584 -0.463 0.000 1.082 139 A CA -0.429 51.262 52.037 -0.577 0.000 0.785 139 A CB 0.075 18.340 19.000 -1.225 0.000 1.020 139 A HN 1.208 nan 8.150 nan 0.000 0.489 140 A N 1.236 123.714 122.820 -0.570 0.000 2.520 140 A HA 0.745 5.161 4.320 0.160 0.000 0.298 140 A C 0.240 177.530 177.584 -0.491 0.000 1.051 140 A CA -0.027 51.662 52.037 -0.580 0.000 0.690 140 A CB 1.005 19.511 19.000 -0.823 0.000 1.281 140 A HN 1.853 nan 8.150 nan 0.000 0.402 141 G N 0.394 109.086 108.800 -0.179 0.000 2.588 141 G HA2 0.620 4.676 3.960 0.160 0.000 0.281 141 G HA3 0.620 4.676 3.960 0.160 0.000 0.281 141 G C 0.698 175.666 174.900 0.113 0.000 1.236 141 G CA -0.127 44.961 45.100 -0.020 0.000 0.969 141 G HN 2.206 nan 8.290 nan 0.000 0.504 163 E N 1.596 121.851 120.200 0.091 0.000 2.204 163 E HA -0.117 4.329 4.350 0.160 0.000 0.195 163 E C 2.085 178.780 176.600 0.159 0.000 0.990 163 E CA 1.874 58.354 56.400 0.134 0.000 0.821 163 E CB -0.131 29.580 29.700 0.018 0.000 0.750 163 E HN 0.700 nan 8.360 nan 0.000 0.477 164 E N 0.470 120.708 120.200 0.063 0.000 2.265 164 E HA -0.194 4.251 4.350 0.160 0.000 0.196 164 E C 1.844 178.431 176.600 -0.022 0.000 0.996 164 E CA 1.079 57.490 56.400 0.017 0.000 0.832 164 E CB -0.398 29.287 29.700 -0.025 0.000 0.756 164 E HN 0.371 nan 8.360 nan 0.000 0.491 165 L N -0.487 120.693 121.223 -0.071 0.000 2.549 165 L HA 0.017 4.453 4.340 0.160 0.000 0.229 165 L C 0.942 177.578 176.870 -0.389 0.000 1.158 165 L CA 0.568 55.202 54.840 -0.343 0.000 0.842 165 L CB -0.116 41.537 42.059 -0.676 0.000 0.952 165 L HN 0.139 nan 8.230 nan 0.000 0.452 166 F N -1.691 118.284 119.950 0.041 0.000 2.683 166 F HA 0.058 4.680 4.527 0.158 0.000 0.306 166 F C 2.156 178.009 175.800 0.088 0.000 1.102 166 F CA 0.098 58.156 58.000 0.097 0.000 1.244 166 F CB -0.034 38.987 39.000 0.036 0.000 1.029 166 F HN -0.027 nan 8.300 nan 0.000 0.545 167 T N -2.622 112.029 114.554 0.162 0.000 3.035 167 T HA 0.238 4.684 4.350 0.160 0.000 0.268 167 T C 1.209 175.972 174.700 0.104 0.000 1.109 167 T CA 0.791 62.956 62.100 0.108 0.000 1.119 167 T CB -0.172 68.731 68.868 0.059 0.000 0.900 167 T HN 0.189 nan 8.240 nan 0.000 0.503 168 G N 0.459 109.330 108.800 0.117 0.000 3.209 168 G HA2 0.568 4.624 3.960 0.160 0.000 0.236 168 G HA3 0.568 4.624 3.960 0.160 0.000 0.236 168 G C -1.114 173.885 174.900 0.164 0.000 1.329 168 G CA -0.778 44.395 45.100 0.122 0.000 1.015 168 G HN 0.210 nan 8.290 nan 0.000 0.571 169 V N 0.265 120.259 119.914 0.134 0.000 2.488 169 V HA 0.381 4.596 4.120 0.160 0.000 0.277 169 V C -0.105 176.058 176.094 0.114 0.000 1.046 169 V CA -0.289 62.084 62.300 0.123 0.000 0.986 169 V CB 1.008 32.877 31.823 0.076 0.000 0.989 169 V HN 0.363 nan 8.190 nan 0.000 0.475 170 V N 7.801 127.803 119.914 0.147 0.000 2.448 170 V HA 0.403 4.619 4.120 0.160 0.000 0.295 170 V C -2.251 173.880 176.094 0.061 0.000 1.025 170 V CA -1.995 60.408 62.300 0.172 0.000 0.859 170 V CB 2.076 34.134 31.823 0.392 0.000 0.988 170 V HN 0.737 nan 8.190 nan 0.000 0.431 171 P HA 0.345 nan 4.420 nan 0.000 0.271 171 P C -0.817 176.470 177.300 -0.021 0.000 1.218 171 P CA 0.131 63.223 63.100 -0.014 0.000 0.780 171 P CB 0.749 32.450 31.700 0.002 0.000 0.901 172 I N 2.479 123.003 120.570 -0.076 0.000 2.545 172 I HA 0.410 4.676 4.170 0.160 0.000 0.292 172 I C -0.188 175.894 176.117 -0.058 0.000 1.040 172 I CA -0.868 60.394 61.300 -0.063 0.000 1.068 172 I CB 1.760 39.687 38.000 -0.122 0.000 1.251 172 I HN 0.049 nan 8.210 nan 0.000 0.424 173 L N 6.178 127.387 121.223 -0.024 0.000 2.385 173 L HA 0.689 5.125 4.340 0.160 0.000 0.273 173 L C -0.984 175.908 176.870 0.038 0.000 0.990 173 L CA -0.941 53.893 54.840 -0.009 0.000 0.821 173 L CB 2.251 44.308 42.059 -0.002 0.000 1.279 173 L HN 0.241 nan 8.230 nan 0.000 0.412 174 V N 1.991 121.952 119.914 0.079 0.000 2.540 174 V HA 0.530 4.746 4.120 0.160 0.000 0.302 174 V C -0.610 175.583 176.094 0.165 0.000 1.035 174 V CA -0.649 61.751 62.300 0.166 0.000 0.873 174 V CB 2.159 34.192 31.823 0.351 0.000 0.992 174 V HN 0.634 nan 8.190 nan 0.000 0.428 175 E N 4.302 124.579 120.200 0.129 0.000 2.260 175 E HA 0.529 4.975 4.350 0.160 0.000 0.266 175 E C -1.370 175.279 176.600 0.082 0.000 0.887 175 E CA -0.416 56.046 56.400 0.104 0.000 0.777 175 E CB 3.089 32.827 29.700 0.063 0.000 1.205 175 E HN 0.649 nan 8.360 nan 0.000 0.414 176 L N 2.460 123.729 121.223 0.078 0.000 2.385 176 L HA 0.532 4.968 4.340 0.160 0.000 0.273 176 L C -1.282 175.545 176.870 -0.072 0.000 0.990 176 L CA -0.591 54.258 54.840 0.015 0.000 0.821 176 L CB 1.559 43.646 42.059 0.046 0.000 1.279 176 L HN 0.212 nan 8.230 nan 0.000 0.412 177 D N 3.633 123.945 120.400 -0.146 0.000 2.278 177 D HA 0.694 5.430 4.640 0.160 0.000 0.245 177 D C -0.357 175.684 176.300 -0.433 0.000 1.052 177 D CA -0.023 53.820 54.000 -0.262 0.000 0.834 177 D CB 2.257 42.959 40.800 -0.163 0.000 1.194 177 D HN 0.765 nan 8.370 nan 0.000 0.481 178 G N 0.393 108.692 108.800 -0.836 0.000 2.642 178 G HA2 0.506 4.562 3.960 0.160 0.000 0.293 178 G HA3 0.506 4.562 3.960 0.160 0.000 0.293 178 G C -1.583 172.868 174.900 -0.749 0.000 1.341 178 G CA -0.511 43.988 45.100 -1.003 0.000 0.916 178 G HN 0.304 nan 8.290 nan 0.000 0.474 179 D N 0.154 120.356 120.400 -0.331 0.000 2.616 179 D HA 0.380 5.116 4.640 0.160 0.000 0.238 179 D C -1.310 175.024 176.300 0.056 0.000 1.354 179 D CA -0.231 53.724 54.000 -0.075 0.000 0.970 179 D CB 1.922 42.681 40.800 -0.068 0.000 1.369 179 D HN 0.195 nan 8.370 nan 0.000 0.585 180 V N 5.208 125.230 119.914 0.181 0.000 2.376 180 V HA 0.392 4.608 4.120 0.160 0.000 0.287 180 V C 0.966 177.179 176.094 0.197 0.000 1.015 180 V CA -0.806 61.593 62.300 0.166 0.000 0.834 180 V CB 1.136 32.983 31.823 0.040 0.000 1.001 180 V HN 0.777 nan 8.190 nan 0.000 0.428 181 N N 4.032 122.856 118.700 0.206 0.000 2.710 181 N HA -0.266 4.570 4.740 0.160 0.000 0.249 181 N C 1.189 176.700 175.510 0.001 0.000 1.059 181 N CA 0.772 53.917 53.050 0.158 0.000 0.720 181 N CB -0.518 38.104 38.487 0.225 0.000 0.983 181 N HN 1.374 nan 8.380 nan 0.000 0.544 182 G N -0.872 107.918 108.800 -0.017 0.000 2.176 182 G HA2 -0.301 3.755 3.960 0.160 0.000 0.253 182 G HA3 -0.301 3.755 3.960 0.160 0.000 0.253 182 G C -0.177 174.619 174.900 -0.174 0.000 0.979 182 G CA 0.504 45.536 45.100 -0.113 0.000 0.641 182 G HN 0.714 nan 8.290 nan 0.000 0.530 183 H N 1.518 120.621 119.070 0.054 0.000 2.846 183 H HA 0.506 5.158 4.556 0.160 0.000 0.278 183 H C 0.570 175.991 175.328 0.155 0.000 1.117 183 H CA 0.058 56.151 56.048 0.074 0.000 1.406 183 H CB 0.628 30.413 29.762 0.039 0.000 1.445 183 H HN 0.263 nan 8.280 nan 0.000 0.469 184 K N 3.891 124.404 120.400 0.189 0.000 2.143 184 K HA 0.414 4.830 4.320 0.160 0.000 0.272 184 K C -0.803 175.931 176.600 0.223 0.000 1.001 184 K CA -0.563 55.787 56.287 0.106 0.000 0.915 184 K CB 1.130 33.633 32.500 0.005 0.000 1.047 184 K HN 0.464 nan 8.250 nan 0.000 0.458 185 F N -2.439 117.489 119.950 -0.037 0.000 2.713 185 F HA 0.567 5.181 4.527 0.145 0.000 0.311 185 F C -1.137 174.640 175.800 -0.039 0.000 1.141 185 F CA -1.013 56.960 58.000 -0.045 0.000 0.939 185 F CB 1.353 40.299 39.000 -0.091 0.000 1.325 185 F HN 0.249 nan 8.300 nan 0.000 0.453 186 S N 0.752 116.526 115.700 0.123 0.000 2.548 186 S HA 0.838 5.404 4.470 0.160 0.000 0.286 186 S C -1.457 173.262 174.600 0.199 0.000 1.098 186 S CA -0.765 57.468 58.200 0.055 0.000 0.930 186 S CB 2.164 65.383 63.200 0.032 0.000 1.070 186 S HN 0.637 nan 8.310 nan 0.000 0.480 187 V N 2.032 122.063 119.914 0.196 0.000 2.588 187 V HA 0.622 4.838 4.120 0.160 0.000 0.304 187 V C -0.505 175.751 176.094 0.269 0.000 1.042 187 V CA -0.558 61.921 62.300 0.298 0.000 0.877 187 V CB 2.124 34.165 31.823 0.363 0.000 0.996 187 V HN 0.865 nan 8.190 nan 0.000 0.425 188 S N 2.273 118.144 115.700 0.285 0.000 2.473 188 S HA 0.846 5.412 4.470 0.160 0.000 0.307 188 S C 0.140 174.881 174.600 0.235 0.000 1.094 188 S CA -0.489 57.840 58.200 0.216 0.000 1.070 188 S CB 1.824 65.101 63.200 0.128 0.000 1.019 188 S HN 1.115 nan 8.310 nan 0.000 0.480 189 G N 1.536 110.433 108.800 0.162 0.000 2.519 189 G HA2 0.717 4.773 3.960 0.160 0.000 0.307 189 G HA3 0.717 4.773 3.960 0.160 0.000 0.307 189 G C -1.541 173.236 174.900 -0.204 0.000 1.266 189 G CA -0.681 44.319 45.100 -0.166 0.000 0.970 189 G HN 0.587 nan 8.290 nan 0.000 0.481 190 E N -0.458 119.553 120.200 -0.316 0.000 2.331 190 E HA 0.684 5.129 4.350 0.160 0.000 0.275 190 E C -0.024 176.419 176.600 -0.262 0.000 0.895 190 E CA -0.731 55.542 56.400 -0.211 0.000 0.753 190 E CB 2.674 32.293 29.700 -0.136 0.000 1.216 190 E HN 0.918 nan 8.360 nan 0.000 0.434 191 G N 1.591 110.269 108.800 -0.203 0.000 2.441 191 G HA2 0.322 4.378 3.960 0.160 0.000 0.225 191 G HA3 0.322 4.378 3.960 0.160 0.000 0.225 191 G C -1.635 173.158 174.900 -0.178 0.000 1.200 191 G CA -0.589 44.393 45.100 -0.197 0.000 0.947 191 G HN 0.576 nan 8.290 nan 0.000 0.484 192 E N -1.263 118.810 120.200 -0.211 0.000 2.412 192 E HA 0.614 5.060 4.350 0.160 0.000 0.279 192 E C -0.630 175.750 176.600 -0.366 0.000 0.984 192 E CA -0.930 55.332 56.400 -0.230 0.000 0.788 192 E CB 1.954 31.577 29.700 -0.127 0.000 1.277 192 E HN 1.199 nan 8.360 nan 0.000 0.455 193 G N 0.564 109.049 108.800 -0.525 0.000 2.542 193 G HA2 0.468 4.524 3.960 0.160 0.000 0.311 193 G HA3 0.468 4.524 3.960 0.160 0.000 0.311 193 G C -1.527 173.300 174.900 -0.120 0.000 1.298 193 G CA -0.470 44.168 45.100 -0.769 0.000 0.973 193 G HN 0.434 nan 8.290 nan 0.000 0.487 194 D N 1.502 121.959 120.400 0.095 0.000 2.378 194 D HA 0.437 5.173 4.640 0.160 0.000 0.265 194 D C 1.194 177.685 176.300 0.318 0.000 1.229 194 D CA -0.125 54.034 54.000 0.265 0.000 0.914 194 D CB 1.229 42.191 40.800 0.270 0.000 1.140 194 D HN 0.367 nan 8.370 nan 0.000 0.516 195 A N 1.813 124.879 122.820 0.411 0.000 2.019 195 A HA -0.130 4.286 4.320 0.160 0.000 0.219 195 A C 2.016 179.665 177.584 0.107 0.000 1.164 195 A CA 1.531 53.744 52.037 0.294 0.000 0.644 195 A CB -0.354 18.808 19.000 0.271 0.000 0.805 195 A HN 0.503 nan 8.150 nan 0.000 0.449 196 T N -1.103 113.446 114.554 -0.008 0.000 2.778 196 T HA -0.192 4.254 4.350 0.160 0.000 0.269 196 T C 0.883 175.269 174.700 -0.524 0.000 1.050 196 T CA 1.947 63.846 62.100 -0.334 0.000 1.137 196 T CB -0.415 68.119 68.868 -0.556 0.000 0.860 196 T HN 0.696 nan 8.240 nan 0.000 0.468 197 Y N -0.389 119.999 120.300 0.147 0.000 2.612 197 Y HA 0.474 5.117 4.550 0.157 0.000 0.250 197 Y C 1.609 177.630 175.900 0.201 0.000 1.175 197 Y CA -0.741 57.454 58.100 0.158 0.000 1.205 197 Y CB -0.034 38.528 38.460 0.170 0.000 1.201 197 Y HN 0.198 nan 8.280 nan 0.000 0.532 198 G N 1.454 110.393 108.800 0.231 0.000 2.283 198 G HA2 -0.359 3.697 3.960 0.160 0.000 0.280 198 G HA3 -0.359 3.697 3.960 0.160 0.000 0.280 198 G C 0.156 175.169 174.900 0.189 0.000 1.029 198 G CA 0.550 45.772 45.100 0.203 0.000 0.840 198 G HN 0.385 nan 8.290 nan 0.000 0.505 199 K N -0.254 120.247 120.400 0.169 0.000 2.244 199 K HA 0.734 5.150 4.320 0.160 0.000 0.260 199 K C -0.076 176.440 176.600 -0.141 0.000 0.951 199 K CA -0.939 55.323 56.287 -0.042 0.000 0.826 199 K CB 0.695 33.244 32.500 0.081 0.000 1.108 199 K HN 0.154 nan 8.250 nan 0.000 0.433 200 L N 3.145 124.206 121.223 -0.271 0.000 2.365 200 L HA 0.492 4.928 4.340 0.160 0.000 0.273 200 L C -0.590 176.128 176.870 -0.253 0.000 1.000 200 L CA -0.837 53.853 54.840 -0.251 0.000 0.819 200 L CB 2.282 44.238 42.059 -0.172 0.000 1.284 200 L HN 0.771 nan 8.230 nan 0.000 0.418 201 T N 1.228 115.652 114.554 -0.216 0.000 2.906 201 T HA 0.795 5.241 4.350 0.160 0.000 0.302 201 T C -0.783 173.806 174.700 -0.184 0.000 1.002 201 T CA -0.598 61.397 62.100 -0.175 0.000 0.988 201 T CB 1.100 69.881 68.868 -0.145 0.000 0.972 201 T HN 0.263 nan 8.240 nan 0.000 0.447 202 L N 1.681 122.794 121.223 -0.183 0.000 2.424 202 L HA 0.715 5.151 4.340 0.160 0.000 0.258 202 L C -0.531 176.123 176.870 -0.359 0.000 0.995 202 L CA -0.932 53.707 54.840 -0.334 0.000 0.821 202 L CB 2.725 44.480 42.059 -0.507 0.000 1.383 202 L HN 0.673 nan 8.230 nan 0.000 0.410 203 K N 1.241 121.356 120.400 -0.475 0.000 2.345 203 K HA 0.679 5.095 4.320 0.160 0.000 0.255 203 K C -1.821 174.485 176.600 -0.491 0.000 0.934 203 K CA -0.376 55.712 56.287 -0.331 0.000 0.801 203 K CB 1.124 33.523 32.500 -0.169 0.000 1.137 203 K HN 0.353 nan 8.250 nan 0.000 0.424 204 F N 4.338 124.251 119.950 -0.062 0.000 2.480 204 F HA 0.517 5.187 4.527 0.240 0.000 0.329 204 F C 0.062 175.873 175.800 0.019 0.000 1.091 204 F CA -1.010 56.990 58.000 0.001 0.000 0.972 204 F CB 1.393 40.414 39.000 0.034 0.000 1.150 204 F HN 0.160 nan 8.300 nan 0.000 0.467 205 I N 2.125 122.910 120.570 0.359 0.000 2.498 205 I HA 0.156 4.422 4.170 0.160 0.000 0.290 205 I C -0.638 175.766 176.117 0.479 0.000 1.032 205 I CA -0.725 60.786 61.300 0.353 0.000 1.073 205 I CB 1.690 39.802 38.000 0.188 0.000 1.251 205 I HN 0.606 nan 8.210 nan 0.000 0.426 206 C N 6.125 125.748 119.300 0.538 0.000 2.540 206 C HA 0.231 4.787 4.460 0.160 0.000 0.377 206 C C 1.828 176.954 174.990 0.226 0.000 1.274 206 C CA -0.049 59.179 59.018 0.350 0.000 1.718 206 C CB -0.890 26.990 27.740 0.233 0.000 2.391 206 C HN 0.967 nan 8.230 nan 0.000 0.565 207 T N 0.836 115.503 114.554 0.188 0.000 3.100 207 T HA -0.050 4.396 4.350 0.160 0.000 0.253 207 T C 1.218 175.979 174.700 0.102 0.000 1.118 207 T CA 1.179 63.357 62.100 0.130 0.000 1.058 207 T CB -0.350 68.584 68.868 0.110 0.000 0.953 207 T HN 0.835 nan 8.240 nan 0.000 0.515 208 T N -2.375 112.246 114.554 0.112 0.000 3.040 208 T HA 0.622 5.068 4.350 0.160 0.000 0.250 208 T C 1.339 176.084 174.700 0.075 0.000 1.058 208 T CA 0.205 62.358 62.100 0.089 0.000 0.988 208 T CB 0.277 69.208 68.868 0.104 0.000 0.993 208 T HN 0.777 nan 8.240 nan 0.000 0.519 209 G N 1.523 110.369 108.800 0.077 0.000 2.130 209 G HA2 -0.013 4.042 3.960 0.160 0.000 0.151 209 G HA3 -0.013 4.042 3.960 0.160 0.000 0.151 209 G C -1.241 173.685 174.900 0.044 0.000 1.173 209 G CA -0.532 44.601 45.100 0.054 0.000 1.278 209 G HN 0.518 nan 8.290 nan 0.000 0.479 210 K N 0.669 121.069 120.400 0.000 0.000 2.234 210 K HA 0.585 5.001 4.320 0.160 0.000 0.282 210 K C -0.277 176.243 176.600 -0.134 0.000 1.039 210 K CA -0.659 55.597 56.287 -0.052 0.000 0.928 210 K CB 1.075 33.525 32.500 -0.082 0.000 1.039 210 K HN 0.461 nan 8.250 nan 0.000 0.470 211 L N 7.592 128.677 121.223 -0.229 0.000 2.410 211 L HA 0.169 4.605 4.340 0.160 0.000 0.273 211 L C -1.765 174.839 176.870 -0.443 0.000 1.144 211 L CA -1.094 53.444 54.840 -0.503 0.000 0.863 211 L CB 0.970 42.514 42.059 -0.859 0.000 1.140 211 L HN 0.645 nan 8.230 nan 0.000 0.463 212 P HA 0.044 nan 4.420 nan 0.000 0.255 212 P C -0.476 176.548 177.300 -0.460 0.000 1.248 212 P CA 0.332 63.193 63.100 -0.398 0.000 0.807 212 P CB 0.236 31.693 31.700 -0.404 0.000 1.150 213 V N -4.755 114.801 119.914 -0.597 0.000 3.102 213 V HA 0.731 4.947 4.120 0.160 0.000 0.312 213 V C -3.228 172.568 176.094 -0.498 0.000 1.135 213 V CA -3.332 58.577 62.300 -0.651 0.000 1.022 213 V CB 1.473 32.949 31.823 -0.579 0.000 1.056 213 V HN -0.340 nan 8.190 nan 0.000 0.436 214 P HA 0.253 nan 4.420 nan 0.000 0.275 214 P C -0.155 177.064 177.300 -0.136 0.000 1.227 214 P CA 0.124 63.123 63.100 -0.169 0.000 0.781 214 P CB 0.483 32.094 31.700 -0.147 0.000 0.906 215 W N 4.114 125.421 121.300 0.011 0.000 2.305 215 W HA -0.164 4.559 4.660 0.106 0.000 0.308 215 W C -0.658 175.852 176.519 -0.015 0.000 1.226 215 W CA 1.611 58.969 57.345 0.023 0.000 1.253 215 W CB -2.480 27.081 29.460 0.168 0.000 1.146 215 W HN 0.546 nan 8.180 nan 0.000 0.507 216 P HA -0.200 nan 4.420 nan 0.000 0.218 216 P C 1.615 178.994 177.300 0.132 0.000 1.148 216 P CA 2.825 65.988 63.100 0.104 0.000 0.822 216 P CB -0.569 31.155 31.700 0.040 0.000 0.784 217 T N -3.867 110.677 114.554 -0.017 0.000 3.072 217 T HA -0.019 4.426 4.350 0.160 0.000 0.266 217 T C 1.445 176.386 174.700 0.401 0.000 1.127 217 T CA 0.806 63.000 62.100 0.155 0.000 1.107 217 T CB -0.915 67.962 68.868 0.016 0.000 0.910 217 T HN 0.079 nan 8.240 nan 0.000 0.513 218 L N 0.174 121.542 121.223 0.241 0.000 2.616 218 L HA 0.257 4.692 4.340 0.160 0.000 0.229 218 L C 2.446 179.410 176.870 0.157 0.000 1.110 218 L CA -0.119 54.839 54.840 0.197 0.000 0.884 218 L CB -0.044 42.053 42.059 0.064 0.000 1.115 218 L HN 0.120 nan 8.230 nan 0.000 0.481 219 V N 0.669 120.688 119.914 0.174 0.000 2.252 219 V HA -0.331 3.885 4.120 0.160 0.000 0.249 219 V C 2.800 178.976 176.094 0.135 0.000 1.056 219 V CA 2.790 65.152 62.300 0.103 0.000 1.022 219 V CB -0.920 30.973 31.823 0.117 0.000 0.641 219 V HN 0.677 nan 8.190 nan 0.000 0.445 220 T N -3.297 111.398 114.554 0.234 0.000 2.915 220 T HA -0.187 4.259 4.350 0.160 0.000 0.269 220 T C 1.722 176.579 174.700 0.262 0.000 1.071 220 T CA 1.925 64.183 62.100 0.263 0.000 1.132 220 T CB -0.578 68.532 68.868 0.404 0.000 0.878 220 T HN 0.471 nan 8.240 nan 0.000 0.479 221 T N 1.912 116.615 114.554 0.248 0.000 2.770 221 T HA 0.266 4.712 4.350 0.160 0.000 0.263 221 T C 1.012 175.798 174.700 0.144 0.000 1.039 221 T CA 0.385 62.605 62.100 0.199 0.000 1.142 221 T CB -0.377 68.595 68.868 0.174 0.000 0.868 221 T HN 0.304 nan 8.240 nan 0.000 0.435 227 Q N 0.398 120.152 119.800 -0.077 0.000 2.488 227 Q HA -0.049 4.387 4.340 0.160 0.000 0.211 227 Q C 2.093 177.749 176.000 -0.575 0.000 0.967 227 Q CA 1.607 57.117 55.803 -0.488 0.000 0.926 227 Q CB 0.059 28.161 28.738 -1.059 0.000 0.992 227 Q HN 1.127 nan 8.270 nan 0.000 0.506 228 C N -1.332 117.794 119.300 -0.289 0.000 2.430 228 C HA -0.028 4.528 4.460 0.160 0.000 0.288 228 C C 1.603 176.160 174.990 -0.721 0.000 1.448 228 C CA -0.210 58.544 59.018 -0.439 0.000 1.784 228 C CB -1.387 26.079 27.740 -0.456 0.000 1.776 228 C HN 0.257 nan 8.230 nan 0.000 0.547 229 F N 1.998 121.867 119.950 -0.135 0.000 2.765 229 F HA 0.220 4.838 4.527 0.151 0.000 0.302 229 F C 1.572 177.357 175.800 -0.025 0.000 1.111 229 F CA -0.072 57.908 58.000 -0.034 0.000 1.359 229 F CB -0.519 38.513 39.000 0.054 0.000 1.097 229 F HN 0.029 nan 8.300 nan 0.000 0.577 230 S N 0.927 116.656 115.700 0.049 0.000 2.568 230 S HA 0.056 4.622 4.470 0.160 0.000 0.282 230 S C 0.557 175.219 174.600 0.104 0.000 1.338 230 S CA -0.521 57.711 58.200 0.053 0.000 1.045 230 S CB 0.491 63.702 63.200 0.019 0.000 0.873 230 S HN 0.264 nan 8.310 nan 0.000 0.516 231 R N 2.056 122.587 120.500 0.053 0.000 2.210 231 R HA 0.160 4.596 4.340 0.160 0.000 0.338 231 R C -1.496 174.787 176.300 -0.028 0.000 1.062 231 R CA -0.183 55.946 56.100 0.048 0.000 0.902 231 R CB 0.082 30.402 30.300 0.033 0.000 1.050 231 R HN 0.559 nan 8.270 nan 0.000 0.461 232 Y N 6.268 126.537 120.300 -0.052 0.000 2.383 232 Y HA 0.265 4.909 4.550 0.157 0.000 0.344 232 Y C -1.663 174.173 175.900 -0.107 0.000 0.986 232 Y CA -2.236 55.811 58.100 -0.087 0.000 1.175 232 Y CB 1.053 39.460 38.460 -0.087 0.000 1.152 232 Y HN 0.589 nan 8.280 nan 0.000 0.511 233 P HA -0.085 nan 4.420 nan 0.000 0.266 233 P C 0.530 177.784 177.300 -0.076 0.000 1.193 233 P CA 0.289 63.338 63.100 -0.085 0.000 0.770 233 P CB 0.834 32.422 31.700 -0.186 0.000 0.836 234 D N 1.199 121.608 120.400 0.015 0.000 2.149 234 D HA -0.260 4.476 4.640 0.160 0.000 0.194 234 D C 1.435 177.755 176.300 0.033 0.000 1.001 234 D CA 1.703 55.721 54.000 0.031 0.000 0.849 234 D CB -0.267 40.570 40.800 0.061 0.000 0.939 234 D HN 0.671 nan 8.370 nan 0.000 0.449 235 H N -1.762 117.326 119.070 0.031 0.000 2.559 235 H HA 0.149 4.801 4.556 0.161 0.000 0.273 235 H C 1.267 176.638 175.328 0.071 0.000 1.000 235 H CA 0.681 56.751 56.048 0.036 0.000 1.195 235 H CB -0.150 29.629 29.762 0.028 0.000 1.368 235 H HN 0.232 nan 8.280 nan 0.000 0.592 236 M N 0.865 120.283 119.600 -0.303 0.000 2.347 236 M HA 0.138 4.714 4.480 0.160 0.000 0.302 236 M C 1.392 177.725 176.300 0.055 0.000 1.051 236 M CA -0.064 55.196 55.300 -0.066 0.000 0.988 236 M CB 0.590 33.071 32.600 -0.198 0.000 1.475 236 M HN 0.352 nan 8.290 nan 0.000 0.530 237 K N 0.813 121.195 120.400 -0.030 0.000 2.280 237 K HA -0.145 4.271 4.320 0.160 0.000 0.202 237 K C 1.649 178.131 176.600 -0.197 0.000 1.047 237 K CA 1.068 57.306 56.287 -0.081 0.000 0.942 237 K CB -0.279 32.184 32.500 -0.063 0.000 0.739 237 K HN 0.389 nan 8.250 nan 0.000 0.457 238 Q N 0.704 120.348 119.800 -0.260 0.000 2.515 238 Q HA -0.117 4.318 4.340 0.160 0.000 0.212 238 Q C 0.360 176.016 176.000 -0.572 0.000 0.970 238 Q CA 1.075 56.639 55.803 -0.397 0.000 0.941 238 Q CB -0.170 28.317 28.738 -0.419 0.000 0.998 238 Q HN 0.595 nan 8.270 nan 0.000 0.518 239 H N 0.192 119.149 119.070 -0.187 0.000 2.594 239 H HA 0.186 4.838 4.556 0.159 0.000 0.279 239 H C -0.471 174.634 175.328 -0.371 0.000 1.042 239 H CA -0.214 55.703 56.048 -0.218 0.000 1.177 239 H CB 0.635 30.238 29.762 -0.266 0.000 1.524 239 H HN 0.225 nan 8.280 nan 0.000 0.537 240 D N 1.041 121.109 120.400 -0.555 0.000 2.522 240 D HA -0.056 4.680 4.640 0.160 0.000 0.218 240 D C 1.091 177.146 176.300 -0.408 0.000 1.149 240 D CA -0.517 52.939 54.000 -0.907 0.000 0.981 240 D CB -0.429 39.702 40.800 -1.115 0.000 1.041 240 D HN 0.087 nan 8.370 nan 0.000 0.518 241 F N 3.263 122.947 119.950 -0.443 0.000 2.126 241 F HA -0.185 4.435 4.527 0.155 0.000 0.299 241 F C 1.171 176.746 175.800 -0.375 0.000 1.096 241 F CA 1.470 59.209 58.000 -0.435 0.000 1.255 241 F CB -0.239 38.406 39.000 -0.592 0.000 0.997 241 F HN 0.211 nan 8.300 nan 0.000 0.479 242 F N 1.110 120.907 119.950 -0.256 0.000 2.069 242 F HA -0.159 4.473 4.527 0.174 0.000 0.298 242 F C 2.409 178.053 175.800 -0.261 0.000 1.113 242 F CA 1.882 59.724 58.000 -0.263 0.000 1.214 242 F CB -1.031 37.932 39.000 -0.061 0.000 0.978 242 F HN -0.140 nan 8.300 nan 0.000 0.474 243 K N 0.169 120.474 120.400 -0.159 0.000 2.155 243 K HA -0.107 4.309 4.320 0.160 0.000 0.203 243 K C 2.272 178.811 176.600 -0.101 0.000 1.052 243 K CA 1.410 57.577 56.287 -0.200 0.000 0.948 243 K CB -0.417 31.889 32.500 -0.324 0.000 0.728 243 K HN 0.322 nan 8.250 nan 0.000 0.448 244 S N 0.934 116.495 115.700 -0.231 0.000 2.419 244 S HA -0.086 4.480 4.470 0.160 0.000 0.233 244 S C 2.089 176.564 174.600 -0.207 0.000 1.016 244 S CA 0.949 59.023 58.200 -0.210 0.000 0.974 244 S CB -0.117 62.937 63.200 -0.243 0.000 0.786 244 S HN 0.267 nan 8.310 nan 0.000 0.492 245 A N 0.977 123.611 122.820 -0.310 0.000 2.208 245 A HA 0.394 4.810 4.320 0.160 0.000 0.209 245 A C 1.025 178.609 177.584 -0.001 0.000 1.161 245 A CA 0.203 52.118 52.037 -0.203 0.000 0.782 245 A CB -0.330 18.487 19.000 -0.306 0.000 0.816 245 A HN 0.494 nan 8.150 nan 0.000 0.477 246 M N -0.114 119.530 119.600 0.072 0.000 2.291 246 M HA 0.243 4.819 4.480 0.160 0.000 0.324 246 M C -1.744 174.603 176.300 0.080 0.000 1.148 246 M CA -2.398 53.012 55.300 0.184 0.000 1.104 246 M CB 0.325 33.185 32.600 0.433 0.000 1.483 246 M HN -0.044 nan 8.290 nan 0.000 0.467 247 P HA 0.059 nan 4.420 nan 0.000 0.251 247 P C 0.412 177.808 177.300 0.158 0.000 1.223 247 P CA 0.749 63.934 63.100 0.141 0.000 0.796 247 P CB 0.340 32.003 31.700 -0.061 0.000 1.068 248 E N 0.592 120.841 120.200 0.083 0.000 2.110 248 E HA 0.133 4.579 4.350 0.160 0.000 0.193 248 E C 1.402 178.038 176.600 0.061 0.000 0.988 248 E CA 1.450 57.889 56.400 0.064 0.000 0.804 248 E CB -0.716 29.011 29.700 0.045 0.000 0.745 248 E HN 0.340 nan 8.360 nan 0.000 0.458 249 G N -0.837 108.000 108.800 0.062 0.000 2.526 249 G HA2 -0.039 4.017 3.960 0.160 0.000 0.250 249 G HA3 -0.039 4.017 3.960 0.160 0.000 0.250 249 G C -1.216 173.731 174.900 0.079 0.000 1.289 249 G CA -0.555 44.537 45.100 -0.014 0.000 0.947 249 G HN 0.284 nan 8.290 nan 0.000 0.517 250 Y N -2.224 118.145 120.300 0.115 0.000 2.597 250 Y HA 0.807 5.447 4.550 0.150 0.000 0.340 250 Y C -0.272 175.725 175.900 0.162 0.000 1.097 250 Y CA -2.119 56.081 58.100 0.167 0.000 1.037 250 Y CB 1.051 39.680 38.460 0.282 0.000 1.305 250 Y HN 0.636 nan 8.280 nan 0.000 0.463 251 I N 2.741 123.542 120.570 0.385 0.000 2.342 251 I HA 0.300 4.566 4.170 0.160 0.000 0.291 251 I C -0.369 175.972 176.117 0.373 0.000 1.010 251 I CA -0.304 61.169 61.300 0.289 0.000 1.308 251 I CB 1.196 39.307 38.000 0.185 0.000 1.400 251 I HN 0.824 nan 8.210 nan 0.000 0.488 252 Q N 5.856 125.867 119.800 0.351 0.000 2.333 252 Q HA 0.432 4.867 4.340 0.160 0.000 0.268 252 Q C -1.164 174.963 176.000 0.212 0.000 1.007 252 Q CA -0.498 55.498 55.803 0.322 0.000 0.810 252 Q CB 1.639 30.629 28.738 0.421 0.000 1.264 252 Q HN 0.603 nan 8.270 nan 0.000 0.452 253 E N 3.129 123.430 120.200 0.168 0.000 2.212 253 E HA 0.564 5.010 4.350 0.160 0.000 0.268 253 E C -1.020 175.657 176.600 0.129 0.000 0.902 253 E CA -0.815 55.662 56.400 0.129 0.000 0.779 253 E CB 2.043 31.802 29.700 0.098 0.000 1.172 253 E HN 0.440 nan 8.360 nan 0.000 0.409 254 R N 0.862 121.426 120.500 0.107 0.000 2.771 254 R HA 0.517 4.953 4.340 0.160 0.000 0.274 254 R C -1.078 175.235 176.300 0.021 0.000 0.987 254 R CA -0.835 55.315 56.100 0.084 0.000 0.908 254 R CB 2.420 32.775 30.300 0.092 0.000 1.213 254 R HN 0.404 nan 8.270 nan 0.000 0.468 255 T N 2.334 116.877 114.554 -0.017 0.000 2.807 255 T HA 0.536 4.982 4.350 0.160 0.000 0.279 255 T C -0.108 174.413 174.700 -0.299 0.000 0.993 255 T CA -0.501 61.486 62.100 -0.189 0.000 0.970 255 T CB 1.049 69.746 68.868 -0.285 0.000 0.950 255 T HN 0.310 nan 8.240 nan 0.000 0.441 256 I N 3.349 123.654 120.570 -0.442 0.000 2.410 256 I HA 0.389 4.655 4.170 0.160 0.000 0.286 256 I C -0.991 174.764 176.117 -0.603 0.000 1.009 256 I CA -0.730 60.200 61.300 -0.618 0.000 1.111 256 I CB 1.095 38.646 38.000 -0.749 0.000 1.262 256 I HN 0.548 nan 8.210 nan 0.000 0.443 257 F N 5.964 125.761 119.950 -0.255 0.000 2.371 257 F HA 0.397 5.022 4.527 0.163 0.000 0.363 257 F C -0.025 175.653 175.800 -0.204 0.000 1.122 257 F CA -0.466 57.469 58.000 -0.109 0.000 1.129 257 F CB 0.551 39.593 39.000 0.070 0.000 1.173 257 F HN 0.234 nan 8.300 nan 0.000 0.489 258 F N 3.189 123.181 119.950 0.072 0.000 2.444 258 F HA 0.190 4.797 4.527 0.133 0.000 0.360 258 F C 0.809 176.671 175.800 0.103 0.000 1.106 258 F CA -0.740 57.294 58.000 0.056 0.000 1.170 258 F CB 0.552 39.569 39.000 0.028 0.000 1.113 258 F HN 0.353 nan 8.300 nan 0.000 0.521 259 K N 4.085 124.634 120.400 0.250 0.000 2.504 259 K HA -0.119 4.297 4.320 0.160 0.000 0.278 259 K C 0.165 176.866 176.600 0.167 0.000 1.025 259 K CA 0.477 56.910 56.287 0.244 0.000 1.093 259 K CB 0.114 32.737 32.500 0.205 0.000 0.873 259 K HN 0.708 nan 8.250 nan 0.000 0.483 260 D N 1.851 122.325 120.400 0.124 0.000 2.911 260 D HA -0.220 4.516 4.640 0.160 0.000 0.227 260 D C -0.374 175.961 176.300 0.058 0.000 1.164 260 D CA 1.404 55.448 54.000 0.073 0.000 0.782 260 D CB -0.474 40.365 40.800 0.064 0.000 1.094 260 D HN 0.703 nan 8.370 nan 0.000 0.425 261 D N -2.037 118.396 120.400 0.055 0.000 3.236 261 D HA 0.547 5.283 4.640 0.160 0.000 0.325 261 D C 0.649 176.824 176.300 -0.209 0.000 1.352 261 D CA 0.267 54.254 54.000 -0.022 0.000 0.979 261 D CB 0.580 41.420 40.800 0.067 0.000 1.410 261 D HN 0.008 nan 8.370 nan 0.000 0.588 262 G N -0.804 107.548 108.800 -0.746 0.000 2.508 262 G HA2 0.494 4.549 3.960 0.160 0.000 0.278 262 G HA3 0.494 4.549 3.960 0.160 0.000 0.278 262 G C -0.499 173.884 174.900 -0.862 0.000 1.389 262 G CA -0.276 44.070 45.100 -1.257 0.000 1.050 262 G HN 0.667 nan 8.290 nan 0.000 0.522 263 N N -2.818 115.524 118.700 -0.596 0.000 2.284 263 N HA 0.476 5.312 4.740 0.160 0.000 0.289 263 N C -1.800 173.886 175.510 0.295 0.000 1.179 263 N CA -0.835 52.149 53.050 -0.110 0.000 0.774 263 N CB 1.643 39.954 38.487 -0.293 0.000 1.548 263 N HN 0.319 nan 8.380 nan 0.000 0.473 264 Y N 0.160 120.600 120.300 0.232 0.000 2.361 264 Y HA 0.493 5.118 4.550 0.125 0.000 0.332 264 Y C 0.063 175.953 175.900 -0.016 0.000 1.101 264 Y CA -1.030 57.181 58.100 0.184 0.000 1.137 264 Y CB 1.478 40.079 38.460 0.235 0.000 1.207 264 Y HN 0.412 nan 8.280 nan 0.000 0.463 265 K N 1.797 122.293 120.400 0.161 0.000 2.292 265 K HA 0.585 5.001 4.320 0.160 0.000 0.257 265 K C -0.643 175.995 176.600 0.063 0.000 0.940 265 K CA -0.729 55.592 56.287 0.056 0.000 0.811 265 K CB 1.867 34.380 32.500 0.021 0.000 1.120 265 K HN 0.752 nan 8.250 nan 0.000 0.428 266 T N -0.118 114.474 114.554 0.062 0.000 2.893 266 T HA 0.536 4.982 4.350 0.160 0.000 0.291 266 T C -0.675 174.067 174.700 0.069 0.000 1.028 266 T CA -1.025 61.112 62.100 0.062 0.000 0.995 266 T CB 1.959 70.882 68.868 0.091 0.000 1.051 266 T HN 0.576 nan 8.240 nan 0.000 0.470 267 R N 1.115 121.651 120.500 0.061 0.000 2.538 267 R HA 0.723 5.159 4.340 0.160 0.000 0.292 267 R C -1.638 174.708 176.300 0.077 0.000 1.008 267 R CA -0.631 55.513 56.100 0.074 0.000 0.896 267 R CB 1.661 31.994 30.300 0.055 0.000 1.187 267 R HN 1.034 nan 8.270 nan 0.000 0.440 268 A N 3.116 126.001 122.820 0.108 0.000 2.475 268 A HA 0.444 4.859 4.320 0.160 0.000 0.301 268 A C -1.460 176.188 177.584 0.106 0.000 1.059 268 A CA -0.712 51.388 52.037 0.104 0.000 0.710 268 A CB 1.927 21.007 19.000 0.133 0.000 1.288 268 A HN 0.777 nan 8.150 nan 0.000 0.408 269 E N 1.233 121.470 120.200 0.062 0.000 2.145 269 E HA 0.570 5.016 4.350 0.160 0.000 0.270 269 E C -1.640 174.937 176.600 -0.038 0.000 0.906 269 E CA -0.459 55.957 56.400 0.028 0.000 0.761 269 E CB 1.471 31.186 29.700 0.024 0.000 1.116 269 E HN 0.395 nan 8.360 nan 0.000 0.408 270 V N 6.152 125.965 119.914 -0.168 0.000 2.378 270 V HA 0.472 4.688 4.120 0.160 0.000 0.288 270 V C -0.344 175.546 176.094 -0.341 0.000 1.016 270 V CA -0.511 61.605 62.300 -0.305 0.000 0.840 270 V CB 0.963 32.448 31.823 -0.563 0.000 0.994 270 V HN 0.733 nan 8.190 nan 0.000 0.431 271 K N 3.340 123.614 120.400 -0.210 0.000 2.615 271 K HA 0.577 4.993 4.320 0.160 0.000 0.291 271 K C -1.581 174.932 176.600 -0.146 0.000 1.017 271 K CA -0.932 55.283 56.287 -0.121 0.000 0.882 271 K CB 1.452 33.934 32.500 -0.030 0.000 1.522 271 K HN 0.199 nan 8.250 nan 0.000 0.412 272 F N 1.444 121.376 119.950 -0.030 0.000 2.443 272 F HA 0.220 4.848 4.527 0.168 0.000 0.353 272 F C 0.423 176.212 175.800 -0.019 0.000 1.101 272 F CA 0.149 58.132 58.000 -0.028 0.000 1.226 272 F CB 1.028 39.995 39.000 -0.055 0.000 1.140 272 F HN 0.301 nan 8.300 nan 0.000 0.557 273 E N 2.898 123.187 120.200 0.149 0.000 2.255 273 E HA 0.361 4.807 4.350 0.160 0.000 0.245 273 E C 0.671 177.342 176.600 0.119 0.000 0.909 273 E CA 0.003 56.462 56.400 0.099 0.000 0.747 273 E CB 1.168 30.896 29.700 0.047 0.000 1.215 273 E HN 0.823 nan 8.360 nan 0.000 0.424 274 G N 4.575 113.438 108.800 0.106 0.000 2.583 274 G HA2 -0.339 3.717 3.960 0.160 0.000 0.292 274 G HA3 -0.339 3.717 3.960 0.160 0.000 0.292 274 G C 0.381 175.362 174.900 0.135 0.000 1.203 274 G CA 0.325 45.472 45.100 0.078 0.000 0.987 274 G HN 0.524 nan 8.290 nan 0.000 0.554 275 D N 1.450 121.919 120.400 0.115 0.000 2.328 275 D HA 0.254 4.990 4.640 0.160 0.000 0.221 275 D C 0.828 177.300 176.300 0.287 0.000 1.072 275 D CA 0.998 55.090 54.000 0.154 0.000 0.850 275 D CB 0.125 40.958 40.800 0.054 0.000 0.922 275 D HN 0.328 nan 8.370 nan 0.000 0.516 276 T N 1.472 116.170 114.554 0.239 0.000 2.794 276 T HA 0.240 4.686 4.350 0.160 0.000 0.280 276 T C -0.078 174.569 174.700 -0.088 0.000 0.987 276 T CA -0.646 61.511 62.100 0.096 0.000 0.993 276 T CB 2.094 70.987 68.868 0.043 0.000 0.939 276 T HN -0.082 nan 8.240 nan 0.000 0.449 277 L N 5.369 126.440 121.223 -0.254 0.000 2.281 277 L HA 0.523 4.959 4.340 0.160 0.000 0.285 277 L C -0.881 175.887 176.870 -0.170 0.000 1.074 277 L CA -0.202 54.341 54.840 -0.494 0.000 0.817 277 L CB 0.495 42.337 42.059 -0.361 0.000 1.168 277 L HN 0.399 nan 8.230 nan 0.000 0.434 278 V N 5.316 125.130 119.914 -0.166 0.000 2.513 278 V HA 0.403 4.619 4.120 0.160 0.000 0.299 278 V C -0.103 175.968 176.094 -0.039 0.000 1.035 278 V CA -0.862 61.403 62.300 -0.059 0.000 0.889 278 V CB 1.939 33.739 31.823 -0.038 0.000 0.988 278 V HN 0.788 nan 8.190 nan 0.000 0.440 279 N N 3.875 122.587 118.700 0.021 0.000 2.524 279 N HA 0.381 5.217 4.740 0.160 0.000 0.261 279 N C -0.669 174.877 175.510 0.061 0.000 0.998 279 N CA -0.480 52.599 53.050 0.048 0.000 0.915 279 N CB 0.969 39.520 38.487 0.106 0.000 1.187 279 N HN 0.592 nan 8.380 nan 0.000 0.507 280 R N 3.329 123.854 120.500 0.041 0.000 2.295 280 R HA 0.561 4.997 4.340 0.160 0.000 0.324 280 R C -0.472 175.855 176.300 0.045 0.000 0.968 280 R CA -0.521 55.604 56.100 0.041 0.000 0.837 280 R CB 1.131 31.446 30.300 0.025 0.000 1.133 280 R HN 0.512 nan 8.270 nan 0.000 0.450 281 I N 1.562 122.156 120.570 0.040 0.000 2.608 281 I HA 0.297 4.563 4.170 0.160 0.000 0.295 281 I C -0.293 175.820 176.117 -0.008 0.000 1.049 281 I CA -0.685 60.635 61.300 0.033 0.000 1.063 281 I CB 2.453 40.482 38.000 0.048 0.000 1.248 281 I HN 0.392 nan 8.210 nan 0.000 0.424 282 E N 5.775 125.968 120.200 -0.013 0.000 2.187 282 E HA 0.633 5.079 4.350 0.160 0.000 0.268 282 E C -1.329 175.237 176.600 -0.057 0.000 0.896 282 E CA -0.805 55.564 56.400 -0.053 0.000 0.766 282 E CB 3.189 32.867 29.700 -0.036 0.000 1.142 282 E HN 0.395 nan 8.360 nan 0.000 0.408 283 L N 2.815 123.965 121.223 -0.122 0.000 2.385 283 L HA 0.550 4.986 4.340 0.160 0.000 0.273 283 L C -1.401 175.391 176.870 -0.130 0.000 0.990 283 L CA -0.786 53.978 54.840 -0.127 0.000 0.821 283 L CB 1.290 43.228 42.059 -0.202 0.000 1.279 283 L HN 0.275 nan 8.230 nan 0.000 0.412 284 K N 3.245 123.620 120.400 -0.042 0.000 2.426 284 K HA 0.744 5.159 4.320 0.160 0.000 0.254 284 K C -0.756 175.923 176.600 0.131 0.000 0.936 284 K CA -0.327 55.968 56.287 0.013 0.000 0.801 284 K CB 2.027 34.541 32.500 0.024 0.000 1.139 284 K HN 0.657 nan 8.250 nan 0.000 0.424 285 G N 4.718 113.641 108.800 0.205 0.000 2.470 285 G HA2 0.678 4.734 3.960 0.160 0.000 0.320 285 G HA3 0.678 4.734 3.960 0.160 0.000 0.320 285 G C -0.790 174.377 174.900 0.444 0.000 1.245 285 G CA -0.770 44.641 45.100 0.517 0.000 0.935 285 G HN 0.726 nan 8.290 nan 0.000 0.476 286 I N -1.237 119.573 120.570 0.400 0.000 3.074 286 I HA 0.689 4.955 4.170 0.160 0.000 0.310 286 I C -0.556 175.592 176.117 0.051 0.000 1.153 286 I CA -1.002 60.431 61.300 0.222 0.000 0.993 286 I CB 2.680 40.744 38.000 0.107 0.000 1.237 286 I HN 0.443 nan 8.210 nan 0.000 0.443 287 D N 1.045 121.473 120.400 0.046 0.000 3.041 287 D HA -0.195 4.541 4.640 0.160 0.000 0.220 287 D C -0.597 175.623 176.300 -0.133 0.000 1.157 287 D CA 1.149 55.119 54.000 -0.049 0.000 0.876 287 D CB -1.425 39.322 40.800 -0.088 0.000 1.107 287 D HN 0.460 nan 8.370 nan 0.000 0.422 288 F N 0.839 120.816 119.950 0.046 0.000 2.418 288 F HA 0.226 4.846 4.527 0.155 0.000 0.341 288 F C 1.629 177.435 175.800 0.010 0.000 1.120 288 F CA -0.030 57.978 58.000 0.013 0.000 1.232 288 F CB 0.668 39.659 39.000 -0.016 0.000 1.175 288 F HN -0.406 nan 8.300 nan 0.000 0.569 289 K N 2.052 122.556 120.400 0.174 0.000 2.297 289 K HA 0.039 4.455 4.320 0.160 0.000 0.286 289 K C 0.976 177.632 176.600 0.095 0.000 1.053 289 K CA -0.189 56.159 56.287 0.101 0.000 0.940 289 K CB 1.042 33.580 32.500 0.064 0.000 1.019 289 K HN 0.688 nan 8.250 nan 0.000 0.475 290 E N 2.247 122.493 120.200 0.076 0.000 2.160 290 E HA -0.229 4.217 4.350 0.160 0.000 0.195 290 E C 0.436 177.054 176.600 0.029 0.000 0.991 290 E CA 1.827 58.262 56.400 0.058 0.000 0.810 290 E CB 0.248 29.984 29.700 0.060 0.000 0.742 290 E HN 0.645 nan 8.360 nan 0.000 0.466 291 D N -0.899 119.518 120.400 0.028 0.000 2.501 291 D HA 0.145 4.880 4.640 0.160 0.000 0.226 291 D C 0.563 176.871 176.300 0.013 0.000 1.198 291 D CA -0.084 53.926 54.000 0.017 0.000 0.830 291 D CB 0.176 40.987 40.800 0.019 0.000 1.014 291 D HN 0.160 nan 8.370 nan 0.000 0.496 292 G N -0.016 108.795 108.800 0.018 0.000 2.535 292 G HA2 0.045 4.101 3.960 0.160 0.000 0.282 292 G HA3 0.045 4.101 3.960 0.160 0.000 0.282 292 G C 0.858 175.747 174.900 -0.019 0.000 1.350 292 G CA -0.613 44.498 45.100 0.018 0.000 1.039 292 G HN 0.031 nan 8.290 nan 0.000 0.509 293 N N -0.940 117.748 118.700 -0.021 0.000 2.396 293 N HA -0.054 4.782 4.740 0.160 0.000 0.180 293 N C 1.944 177.356 175.510 -0.162 0.000 1.028 293 N CA 0.556 53.572 53.050 -0.056 0.000 0.893 293 N CB 0.090 38.568 38.487 -0.014 0.000 0.967 293 N HN 0.325 nan 8.380 nan 0.000 0.440 294 I N 0.662 121.098 120.570 -0.223 0.000 2.405 294 I HA -0.041 4.225 4.170 0.160 0.000 0.236 294 I C 2.171 177.967 176.117 -0.534 0.000 1.071 294 I CA 0.543 61.577 61.300 -0.444 0.000 1.398 294 I CB -0.452 37.175 38.000 -0.622 0.000 1.162 294 I HN -0.058 nan 8.210 nan 0.000 0.432 295 L N 0.359 121.352 121.223 -0.384 0.000 2.275 295 L HA -0.070 4.366 4.340 0.160 0.000 0.215 295 L C 2.187 178.912 176.870 -0.241 0.000 1.119 295 L CA 1.195 55.824 54.840 -0.352 0.000 0.790 295 L CB -0.915 41.045 42.059 -0.164 0.000 0.919 295 L HN 0.426 nan 8.230 nan 0.000 0.443 296 G N -2.451 106.253 108.800 -0.161 0.000 2.920 296 G HA2 -0.107 3.949 3.960 0.160 0.000 0.208 296 G HA3 -0.107 3.949 3.960 0.160 0.000 0.208 296 G C 0.114 175.022 174.900 0.013 0.000 1.159 296 G CA -0.242 44.831 45.100 -0.044 0.000 0.784 296 G HN 0.579 nan 8.290 nan 0.000 0.535 297 H N -0.779 118.220 119.070 -0.119 0.000 2.672 297 H HA -0.131 4.520 4.556 0.159 0.000 0.325 297 H C 1.017 176.307 175.328 -0.062 0.000 1.158 297 H CA 1.017 57.000 56.048 -0.108 0.000 1.134 297 H CB -1.124 28.572 29.762 -0.110 0.000 1.553 297 H HN 0.431 nan 8.280 nan 0.000 0.419 298 K N 0.540 120.938 120.400 -0.003 0.000 2.399 298 K HA 0.246 4.662 4.320 0.160 0.000 0.204 298 K C 0.037 176.649 176.600 0.019 0.000 1.023 298 K CA -0.058 56.238 56.287 0.015 0.000 1.127 298 K CB 1.052 33.556 32.500 0.005 0.000 0.856 298 K HN 0.266 nan 8.250 nan 0.000 0.514 299 L N 1.881 123.109 121.223 0.009 0.000 2.334 299 L HA 0.236 4.672 4.340 0.160 0.000 0.277 299 L C 0.428 177.341 176.870 0.073 0.000 1.075 299 L CA -0.654 54.202 54.840 0.026 0.000 0.804 299 L CB 1.033 43.073 42.059 -0.033 0.000 1.174 299 L HN 0.101 nan 8.230 nan 0.000 0.438 300 E N 0.930 121.180 120.200 0.084 0.000 2.418 300 E HA -0.085 4.361 4.350 0.160 0.000 0.261 300 E C -0.978 175.714 176.600 0.153 0.000 1.070 300 E CA -0.001 56.466 56.400 0.111 0.000 0.931 300 E CB 0.574 30.327 29.700 0.088 0.000 0.954 300 E HN 0.337 nan 8.360 nan 0.000 0.439 301 Y N 4.919 125.249 120.300 0.050 0.000 2.632 301 Y HA 0.091 4.748 4.550 0.179 0.000 0.336 301 Y C -0.292 175.640 175.900 0.053 0.000 1.237 301 Y CA -0.002 58.131 58.100 0.055 0.000 1.595 301 Y CB -0.782 37.699 38.460 0.036 0.000 1.508 301 Y HN 0.468 nan 8.280 nan 0.000 0.480 302 N N 0.000 118.608 118.700 -0.153 0.000 1.763 302 N HA 0.000 4.836 4.740 0.160 0.000 0.220 302 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 302 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 302 N HN 0.000 nan 8.380 nan 0.000 0.667