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 1v9s_1_D DATA FIRST_RESID 2 DATA SEQUENCE RITLVDHPLV QHKLAHLRDK RTGPKDFREL AEEVAXLXAY EAXRDLELEE DATA SEQUENCE TTVETPIAPA RVKVLSGKKL ALVAILRAGL VXVEGILKLV PHARVGHIGL DATA SEQUENCE XXXXXXXXXX XYYIKLPPDI AERRAFLLDP XLATGGSASL ALSLLKERGA DATA SEQUENCE TGVKLXAILA APEGLERIAK DHPDTEVVVA AIDERLNDHG YIVPGLGDAG DATA SEQUENCE DRIYGTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.024 0.000 0.893 2 R CA 0.000 56.112 56.100 0.019 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 I N 1.739 122.325 120.570 0.026 0.000 2.582 3 I HA 0.414 4.584 4.170 0.000 0.000 0.292 3 I C -0.216 175.921 176.117 0.034 0.000 1.066 3 I CA -0.726 60.593 61.300 0.031 0.000 1.053 3 I CB 2.828 40.845 38.000 0.029 0.000 1.241 3 I HN 0.292 nan 8.210 nan 0.000 0.421 4 T N 6.664 121.243 114.554 0.041 0.000 2.864 4 T HA 0.492 4.842 4.350 0.000 0.000 0.299 4 T C -0.359 174.371 174.700 0.050 0.000 1.011 4 T CA -0.412 61.716 62.100 0.047 0.000 0.975 4 T CB 0.866 69.767 68.868 0.055 0.000 0.962 4 T HN 0.262 nan 8.240 nan 0.000 0.448 5 L N 3.641 124.892 121.223 0.046 0.000 2.278 5 L HA 0.410 4.750 4.340 0.000 0.000 0.287 5 L C 0.185 177.088 176.870 0.055 0.000 1.072 5 L CA -0.882 53.986 54.840 0.046 0.000 0.819 5 L CB 0.967 43.048 42.059 0.038 0.000 1.176 5 L HN 0.346 nan 8.230 nan 0.000 0.435 6 V N 2.603 122.554 119.914 0.061 0.000 2.479 6 V HA 0.004 4.124 4.120 0.000 0.000 0.281 6 V C 0.027 176.167 176.094 0.077 0.000 1.031 6 V CA 0.079 62.424 62.300 0.076 0.000 1.038 6 V CB 1.047 32.915 31.823 0.074 0.000 0.981 6 V HN 0.624 nan 8.190 nan 0.000 0.478 7 D N 4.077 124.527 120.400 0.084 0.000 2.472 7 D HA 0.328 4.968 4.640 0.000 0.000 0.234 7 D C -0.677 175.674 176.300 0.085 0.000 1.088 7 D CA -0.067 53.972 54.000 0.065 0.000 0.882 7 D CB 0.153 40.974 40.800 0.035 0.000 1.037 7 D HN 0.617 nan 8.370 nan 0.000 0.520 8 H N 4.139 123.208 119.070 -0.001 0.000 3.087 8 H HA 0.207 4.763 4.556 0.000 0.000 0.348 8 H C -2.231 173.093 175.328 -0.006 0.000 1.092 8 H CA -1.322 54.716 56.048 -0.018 0.000 1.285 8 H CB 2.578 32.318 29.762 -0.038 0.000 1.875 8 H HN 0.144 nan 8.280 nan 0.000 0.512 9 P HA -0.115 nan 4.420 nan 0.000 0.218 9 P C 1.598 179.008 177.300 0.183 0.000 1.148 9 P CA 0.746 63.878 63.100 0.053 0.000 0.822 9 P CB 0.697 32.370 31.700 -0.046 0.000 0.784 10 L N -0.833 120.600 121.223 0.349 0.000 2.083 10 L HA -0.128 4.212 4.340 0.000 0.000 0.209 10 L C 2.751 179.711 176.870 0.149 0.000 1.083 10 L CA 1.196 56.159 54.840 0.204 0.000 0.752 10 L CB -1.037 41.069 42.059 0.080 0.000 0.899 10 L HN -0.147 nan 8.230 nan 0.000 0.433 11 V N -0.516 119.479 119.914 0.136 0.000 2.307 11 V HA -0.282 3.838 4.120 0.000 0.000 0.245 11 V C 2.473 178.611 176.094 0.074 0.000 1.045 11 V CA 1.643 63.986 62.300 0.072 0.000 1.024 11 V CB -0.541 31.324 31.823 0.070 0.000 0.651 11 V HN 0.489 nan 8.190 nan 0.000 0.449 12 Q N -0.662 119.196 119.800 0.097 0.000 2.050 12 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 12 Q C 2.263 178.315 176.000 0.086 0.000 0.980 12 Q CA 2.184 58.031 55.803 0.073 0.000 0.840 12 Q CB -0.337 28.442 28.738 0.068 0.000 0.898 12 Q HN 0.792 nan 8.270 nan 0.000 0.424 13 H N 1.106 120.204 119.070 0.047 0.000 2.293 13 H HA -0.076 4.480 4.556 0.000 0.000 0.300 13 H C 1.768 177.172 175.328 0.128 0.000 1.082 13 H CA 1.871 57.968 56.048 0.081 0.000 1.308 13 H CB 0.228 30.038 29.762 0.079 0.000 1.375 13 H HN 0.022 nan 8.280 nan 0.000 0.495 14 K N -0.420 120.015 120.400 0.059 0.000 2.097 14 K HA -0.092 4.228 4.320 0.000 0.000 0.205 14 K C 2.110 178.668 176.600 -0.070 0.000 1.050 14 K CA 1.096 57.367 56.287 -0.026 0.000 0.938 14 K CB -0.146 32.346 32.500 -0.013 0.000 0.718 14 K HN 0.195 nan 8.250 nan 0.000 0.442 15 L N 1.250 122.440 121.223 -0.055 0.000 2.083 15 L HA -0.083 4.257 4.340 0.000 0.000 0.209 15 L C 2.153 178.969 176.870 -0.090 0.000 1.083 15 L CA 1.612 56.407 54.840 -0.074 0.000 0.752 15 L CB -0.709 41.329 42.059 -0.035 0.000 0.899 15 L HN 0.112 nan 8.230 nan 0.000 0.433 16 A N -1.213 121.542 122.820 -0.108 0.000 1.883 16 A HA -0.255 4.065 4.320 0.000 0.000 0.217 16 A C 2.255 179.689 177.584 -0.249 0.000 1.186 16 A CA 1.850 53.781 52.037 -0.177 0.000 0.624 16 A CB -1.000 17.860 19.000 -0.232 0.000 0.822 16 A HN 0.675 nan 8.150 nan 0.000 0.444 17 H N -0.556 118.387 119.070 -0.212 0.000 2.389 17 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 17 H C 2.102 177.343 175.328 -0.146 0.000 1.081 17 H CA 1.520 57.461 56.048 -0.179 0.000 1.345 17 H CB -0.175 29.454 29.762 -0.221 0.000 1.393 17 H HN 0.408 nan 8.280 nan 0.000 0.520 18 L N 0.309 121.461 121.223 -0.120 0.000 2.046 18 L HA -0.180 4.160 4.340 0.000 0.000 0.208 18 L C 2.781 179.647 176.870 -0.007 0.000 1.077 18 L CA 1.127 55.807 54.840 -0.265 0.000 0.747 18 L CB -0.240 41.542 42.059 -0.462 0.000 0.896 18 L HN 0.163 nan 8.230 nan 0.000 0.432 19 R N -0.448 120.039 120.500 -0.021 0.000 2.092 19 R HA -0.105 4.235 4.340 0.000 0.000 0.231 19 R C 0.693 177.006 176.300 0.022 0.000 1.119 19 R CA 0.439 56.551 56.100 0.021 0.000 0.970 19 R CB -0.480 29.810 30.300 -0.017 0.000 0.864 19 R HN 0.225 nan 8.270 nan 0.000 0.440 20 D N 2.135 122.523 120.400 -0.020 0.000 2.502 20 D HA -0.093 4.547 4.640 0.000 0.000 0.249 20 D C 0.733 177.051 176.300 0.030 0.000 1.188 20 D CA 0.404 54.390 54.000 -0.024 0.000 0.890 20 D CB 0.771 41.529 40.800 -0.071 0.000 1.140 20 D HN 0.238 nan 8.370 nan 0.000 0.505 21 K N 3.358 123.766 120.400 0.015 0.000 2.515 21 K HA -0.077 4.243 4.320 0.000 0.000 0.196 21 K C 1.192 177.804 176.600 0.020 0.000 1.038 21 K CA 0.636 56.933 56.287 0.016 0.000 0.967 21 K CB 0.196 32.689 32.500 -0.012 0.000 0.780 21 K HN 0.274 nan 8.250 nan 0.000 0.483 22 R N 0.722 121.237 120.500 0.024 0.000 2.276 22 R HA 0.063 4.403 4.340 0.000 0.000 0.196 22 R C 0.011 176.342 176.300 0.051 0.000 0.961 22 R CA 0.319 56.435 56.100 0.027 0.000 1.024 22 R CB 0.248 30.559 30.300 0.019 0.000 0.940 22 R HN 0.082 nan 8.270 nan 0.000 0.480 23 T N 1.239 115.844 114.554 0.085 0.000 2.769 23 T HA 0.206 4.556 4.350 0.000 0.000 0.293 23 T C 0.558 175.333 174.700 0.125 0.000 0.931 23 T CA -0.190 61.983 62.100 0.121 0.000 1.139 23 T CB 1.373 70.340 68.868 0.166 0.000 0.881 23 T HN 0.256 nan 8.240 nan 0.000 0.532 24 G N 4.104 112.955 108.800 0.084 0.000 2.599 24 G HA2 0.317 4.277 3.960 0.000 0.000 0.264 24 G HA3 0.317 4.277 3.960 0.000 0.000 0.264 24 G C -1.461 173.484 174.900 0.074 0.000 1.200 24 G CA -1.487 43.644 45.100 0.053 0.000 0.896 24 G HN 0.366 nan 8.290 nan 0.000 0.536 25 P HA -0.178 nan 4.420 nan 0.000 0.216 25 P C 1.848 179.174 177.300 0.044 0.000 1.157 25 P CA 1.722 64.821 63.100 -0.000 0.000 0.880 25 P CB 0.168 31.848 31.700 -0.034 0.000 0.791 26 K N -0.375 120.046 120.400 0.034 0.000 2.009 26 K HA -0.197 4.123 4.320 0.000 0.000 0.210 26 K C 1.767 178.389 176.600 0.037 0.000 1.049 26 K CA 1.975 58.279 56.287 0.028 0.000 0.929 26 K CB -0.603 31.908 32.500 0.018 0.000 0.714 26 K HN -0.004 nan 8.250 nan 0.000 0.440 27 D N -0.157 120.270 120.400 0.045 0.000 2.144 27 D HA -0.152 4.488 4.640 0.000 0.000 0.200 27 D C 1.755 178.077 176.300 0.037 0.000 0.978 27 D CA 0.844 54.859 54.000 0.024 0.000 0.833 27 D CB -0.184 40.627 40.800 0.018 0.000 0.961 27 D HN 0.185 nan 8.370 nan 0.000 0.470 28 F N 1.937 121.857 119.950 -0.049 0.000 2.102 28 F HA -0.149 4.378 4.527 0.000 0.000 0.298 28 F C 2.510 178.262 175.800 -0.081 0.000 1.105 28 F CA 1.404 59.369 58.000 -0.058 0.000 1.239 28 F CB -0.090 38.870 39.000 -0.067 0.000 0.991 28 F HN -0.227 nan 8.300 nan 0.000 0.474 29 R N 0.410 121.020 120.500 0.184 0.000 2.080 29 R HA -0.194 4.146 4.340 0.000 0.000 0.236 29 R C 2.215 178.508 176.300 -0.012 0.000 1.137 29 R CA 2.174 58.304 56.100 0.050 0.000 0.943 29 R CB -0.442 29.843 30.300 -0.025 0.000 0.846 29 R HN 0.376 nan 8.270 nan 0.000 0.431 30 E N 0.292 120.482 120.200 -0.018 0.000 2.085 30 E HA -0.212 4.138 4.350 0.000 0.000 0.194 30 E C 2.118 178.676 176.600 -0.070 0.000 0.994 30 E CA 1.434 57.812 56.400 -0.036 0.000 0.801 30 E CB -0.093 29.587 29.700 -0.032 0.000 0.743 30 E HN 0.364 nan 8.360 nan 0.000 0.453 31 L N 0.405 121.561 121.223 -0.112 0.000 2.017 31 L HA -0.193 4.147 4.340 0.000 0.000 0.208 31 L C 2.577 179.341 176.870 -0.177 0.000 1.073 31 L CA 1.043 55.785 54.840 -0.163 0.000 0.745 31 L CB -0.432 41.480 42.059 -0.245 0.000 0.894 31 L HN 0.161 nan 8.230 nan 0.000 0.432 32 A N -0.299 122.393 122.820 -0.213 0.000 1.902 32 A HA -0.226 4.094 4.320 0.000 0.000 0.217 32 A C 2.148 179.689 177.584 -0.072 0.000 1.181 32 A CA 1.668 53.611 52.037 -0.155 0.000 0.623 32 A CB -0.431 18.513 19.000 -0.094 0.000 0.818 32 A HN 0.457 nan 8.150 nan 0.000 0.443 33 E N -0.519 119.650 120.200 -0.053 0.000 2.106 33 E HA -0.201 4.149 4.350 0.000 0.000 0.192 33 E C 2.018 178.594 176.600 -0.040 0.000 0.984 33 E CA 1.357 57.739 56.400 -0.031 0.000 0.806 33 E CB -0.138 29.550 29.700 -0.020 0.000 0.750 33 E HN 0.751 nan 8.360 nan 0.000 0.458 34 E N 0.240 120.407 120.200 -0.054 0.000 2.072 34 E HA -0.139 4.211 4.350 0.000 0.000 0.191 34 E C 2.170 178.735 176.600 -0.059 0.000 0.985 34 E CA 0.871 57.238 56.400 -0.056 0.000 0.801 34 E CB 0.104 29.768 29.700 -0.059 0.000 0.750 34 E HN 0.007 nan 8.360 nan 0.000 0.452 35 V N 1.708 121.584 119.914 -0.063 0.000 2.287 35 V HA -0.230 3.890 4.120 0.000 0.000 0.248 35 V C 1.414 177.487 176.094 -0.036 0.000 1.053 35 V CA 1.236 63.505 62.300 -0.053 0.000 1.027 35 V CB -0.758 31.028 31.823 -0.063 0.000 0.646 35 V HN 0.308 nan 8.190 nan 0.000 0.447 41 Y N 1.639 121.901 120.300 -0.062 0.000 2.181 41 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 41 Y C 2.246 178.139 175.900 -0.012 0.000 1.146 41 Y CA 2.596 60.670 58.100 -0.043 0.000 1.164 41 Y CB 0.205 38.637 38.460 -0.046 0.000 0.982 41 Y HN 0.316 nan 8.280 nan 0.000 0.515 42 E N 0.769 121.080 120.200 0.185 0.000 2.051 42 E HA 0.010 4.360 4.350 0.000 0.000 0.189 42 E C 1.335 177.968 176.600 0.055 0.000 0.979 42 E CA 0.734 57.208 56.400 0.123 0.000 0.803 42 E CB -0.749 29.043 29.700 0.155 0.000 0.761 42 E HN 0.421 nan 8.360 nan 0.000 0.451 46 D N 0.755 121.153 120.400 -0.003 0.000 2.358 46 D HA 0.094 4.734 4.640 0.000 0.000 0.224 46 D C 0.087 176.402 176.300 0.025 0.000 1.123 46 D CA -0.070 53.938 54.000 0.013 0.000 0.833 46 D CB 0.032 40.846 40.800 0.023 0.000 0.946 46 D HN 0.165 nan 8.370 nan 0.000 0.505 47 L N 0.970 122.210 121.223 0.027 0.000 2.455 47 L HA 0.110 4.450 4.340 0.000 0.000 0.272 47 L C 1.039 177.918 176.870 0.015 0.000 1.174 47 L CA -0.040 54.824 54.840 0.040 0.000 0.869 47 L CB 0.616 42.696 42.059 0.035 0.000 1.130 47 L HN 0.143 nan 8.230 nan 0.000 0.474 48 E N 3.454 123.664 120.200 0.017 0.000 2.383 48 E HA 0.346 4.696 4.350 0.000 0.000 0.264 48 E C -0.996 175.605 176.600 0.002 0.000 1.050 48 E CA -0.328 56.076 56.400 0.007 0.000 0.896 48 E CB 0.831 30.535 29.700 0.006 0.000 0.982 48 E HN 0.399 nan 8.360 nan 0.000 0.424 49 L N 2.482 123.704 121.223 -0.002 0.000 2.279 49 L HA 0.525 4.865 4.340 0.000 0.000 0.262 49 L C -0.583 176.285 176.870 -0.004 0.000 1.019 49 L CA -0.814 54.023 54.840 -0.004 0.000 0.823 49 L CB 1.931 43.986 42.059 -0.006 0.000 1.358 49 L HN 0.638 nan 8.230 nan 0.000 0.432 50 E N -0.603 119.594 120.200 -0.005 0.000 2.343 50 E HA 0.425 4.775 4.350 0.000 0.000 0.278 50 E C -1.631 174.966 176.600 -0.005 0.000 0.910 50 E CA -0.916 55.481 56.400 -0.005 0.000 0.757 50 E CB 1.958 31.655 29.700 -0.005 0.000 1.218 50 E HN 0.449 nan 8.360 nan 0.000 0.435 51 E N 1.004 121.202 120.200 -0.004 0.000 2.374 51 E HA 0.418 4.769 4.350 0.000 0.000 0.260 51 E C -0.295 176.303 176.600 -0.004 0.000 1.101 51 E CA -0.164 56.233 56.400 -0.004 0.000 0.907 51 E CB 1.558 31.257 29.700 -0.003 0.000 1.014 51 E HN 0.541 nan 8.360 nan 0.000 0.427 52 T N -0.326 114.225 114.554 -0.004 0.000 2.663 52 T HA 0.245 4.595 4.350 0.000 0.000 0.305 52 T C -1.555 173.143 174.700 -0.004 0.000 1.660 52 T CA -0.546 61.551 62.100 -0.005 0.000 0.976 52 T CB 1.640 70.504 68.868 -0.007 0.000 1.705 52 T HN 0.421 nan 8.240 nan 0.000 0.494 53 T N 0.520 115.072 114.554 -0.004 0.000 2.924 53 T HA 0.819 5.169 4.350 0.000 0.000 0.291 53 T C -1.483 173.215 174.700 -0.003 0.000 1.045 53 T CA -0.367 61.731 62.100 -0.003 0.000 1.015 53 T CB 1.501 70.367 68.868 -0.002 0.000 1.103 53 T HN 0.658 nan 8.240 nan 0.000 0.496 54 V N 2.178 122.090 119.914 -0.003 0.000 3.114 54 V HA 0.571 4.691 4.120 0.000 0.000 0.308 54 V C -1.385 174.708 176.094 -0.001 0.000 1.168 54 V CA -0.779 61.519 62.300 -0.003 0.000 1.015 54 V CB 2.435 34.257 31.823 -0.003 0.000 1.050 54 V HN 0.923 nan 8.190 nan 0.000 0.433 55 E N 2.954 123.154 120.200 -0.001 0.000 2.081 55 E HA 0.353 4.703 4.350 0.000 0.000 0.281 55 E C -0.066 176.535 176.600 0.000 0.000 0.986 55 E CA -0.087 56.312 56.400 -0.000 0.000 0.796 55 E CB 1.525 31.225 29.700 -0.000 0.000 1.085 55 E HN 0.883 nan 8.360 nan 0.000 0.398 56 T N 0.054 114.609 114.554 0.001 0.000 2.847 56 T HA 0.317 4.667 4.350 0.000 0.000 0.279 56 T C -1.620 173.081 174.700 0.002 0.000 0.984 56 T CA -1.684 60.417 62.100 0.002 0.000 0.988 56 T CB 1.219 70.089 68.868 0.002 0.000 1.040 56 T HN -0.002 nan 8.240 nan 0.000 0.528 57 P HA 0.044 nan 4.420 nan 0.000 0.219 57 P C 1.222 178.523 177.300 0.002 0.000 1.146 57 P CA 0.961 64.063 63.100 0.002 0.000 0.808 57 P CB -0.021 31.680 31.700 0.002 0.000 0.779 58 I N -2.544 118.027 120.570 0.002 0.000 2.556 58 I HA 0.166 4.336 4.170 0.000 0.000 0.251 58 I C 1.061 177.179 176.117 0.001 0.000 1.105 58 I CA 0.323 61.624 61.300 0.002 0.000 1.436 58 I CB -0.020 37.981 38.000 0.002 0.000 1.139 58 I HN -0.122 nan 8.210 nan 0.000 0.438 59 A N -0.395 122.425 122.820 0.001 0.000 2.515 59 A HA 0.562 4.882 4.320 0.000 0.000 0.292 59 A C -2.780 174.804 177.584 0.001 0.000 1.065 59 A CA -0.871 51.166 52.037 0.001 0.000 0.641 59 A CB 0.050 19.051 19.000 0.001 0.000 1.306 59 A HN -0.202 nan 8.150 nan 0.000 0.441 60 P HA 0.421 nan 4.420 nan 0.000 0.266 60 P C -0.608 176.692 177.300 0.000 0.000 1.195 60 P CA 0.585 63.685 63.100 0.000 0.000 0.768 60 P CB 0.882 32.582 31.700 0.000 0.000 0.838 61 A N 3.024 125.844 122.820 0.000 0.000 2.398 61 A HA 0.629 4.949 4.320 0.000 0.000 0.301 61 A C -0.766 176.818 177.584 -0.000 0.000 1.041 61 A CA -0.828 51.209 52.037 0.000 0.000 0.711 61 A CB 1.142 20.143 19.000 0.001 0.000 1.240 61 A HN 0.411 nan 8.150 nan 0.000 0.420 62 R N 0.622 121.122 120.500 0.000 0.000 2.298 62 R HA 0.526 4.866 4.340 0.000 0.000 0.310 62 R C 0.098 176.398 176.300 -0.000 0.000 1.068 62 R CA -0.196 55.904 56.100 -0.000 0.000 0.957 62 R CB 0.499 30.799 30.300 0.000 0.000 1.003 62 R HN 0.919 nan 8.270 nan 0.000 0.454 63 V N -1.833 118.080 119.914 -0.002 0.000 3.160 63 V HA 0.659 4.779 4.120 0.000 0.000 0.310 63 V C -0.705 175.387 176.094 -0.003 0.000 1.181 63 V CA -1.234 61.065 62.300 -0.002 0.000 1.047 63 V CB 2.596 34.417 31.823 -0.003 0.000 1.068 63 V HN 0.641 nan 8.190 nan 0.000 0.441 64 K N 0.786 121.184 120.400 -0.004 0.000 2.259 64 K HA 0.878 5.198 4.320 0.000 0.000 0.252 64 K C -1.605 174.990 176.600 -0.008 0.000 0.936 64 K CA -0.723 55.560 56.287 -0.005 0.000 0.810 64 K CB 2.409 34.906 32.500 -0.005 0.000 1.143 64 K HN 0.610 nan 8.250 nan 0.000 0.427 65 V N 2.926 122.834 119.914 -0.009 0.000 3.040 65 V HA 0.354 4.474 4.120 0.000 0.000 0.312 65 V C -0.309 175.778 176.094 -0.012 0.000 1.115 65 V CA -1.115 61.178 62.300 -0.013 0.000 0.998 65 V CB 2.167 33.980 31.823 -0.016 0.000 1.042 65 V HN 0.641 nan 8.190 nan 0.000 0.433 66 L N 2.862 124.077 121.223 -0.013 0.000 2.485 66 L HA 0.271 4.611 4.340 0.000 0.000 0.275 66 L C 0.697 177.562 176.870 -0.008 0.000 1.207 66 L CA 0.459 55.294 54.840 -0.008 0.000 0.855 66 L CB 0.922 42.977 42.059 -0.007 0.000 1.114 66 L HN 0.892 nan 8.230 nan 0.000 0.485 67 S N 1.384 117.082 115.700 -0.002 0.000 2.651 67 S HA 0.880 5.350 4.470 0.000 0.000 0.291 67 S C 0.183 174.784 174.600 0.001 0.000 1.141 67 S CA -0.090 58.108 58.200 -0.003 0.000 1.027 67 S CB 1.903 65.102 63.200 -0.002 0.000 1.043 67 S HN 1.184 nan 8.310 nan 0.000 0.530 68 G N 1.411 110.210 108.800 -0.001 0.000 2.741 68 G HA2 -0.153 3.807 3.960 0.000 0.000 0.222 68 G HA3 -0.153 3.807 3.960 0.000 0.000 0.222 68 G C -0.530 174.371 174.900 0.003 0.000 1.364 68 G CA -0.338 44.763 45.100 0.002 0.000 0.866 68 G HN 0.911 nan 8.290 nan 0.000 0.555 69 K N 0.238 120.642 120.400 0.007 0.000 2.136 69 K HA 0.299 4.619 4.320 0.000 0.000 0.237 69 K C 0.768 177.381 176.600 0.021 0.000 1.048 69 K CA -0.085 56.209 56.287 0.011 0.000 0.880 69 K CB 0.300 32.808 32.500 0.014 0.000 1.105 69 K HN 0.501 nan 8.250 nan 0.000 0.507 70 K N 1.546 121.962 120.400 0.027 0.000 2.270 70 K HA 0.092 4.412 4.320 0.000 0.000 0.276 70 K C 0.014 176.654 176.600 0.066 0.000 1.023 70 K CA -0.467 55.846 56.287 0.044 0.000 0.955 70 K CB 0.309 32.840 32.500 0.053 0.000 0.975 70 K HN 0.296 nan 8.250 nan 0.000 0.471 71 L N 0.052 121.329 121.223 0.091 0.000 2.482 71 L HA 0.361 4.701 4.340 0.000 0.000 0.273 71 L C -0.179 176.775 176.870 0.139 0.000 1.228 71 L CA 0.102 55.033 54.840 0.152 0.000 0.827 71 L CB 0.372 42.566 42.059 0.226 0.000 1.099 71 L HN 0.594 nan 8.230 nan 0.000 0.494 72 A N 3.804 126.733 122.820 0.181 0.000 2.331 72 A HA 0.784 5.104 4.320 0.000 0.000 0.320 72 A C -0.696 177.003 177.584 0.193 0.000 1.138 72 A CA -0.663 51.454 52.037 0.133 0.000 0.790 72 A CB 0.773 19.817 19.000 0.073 0.000 1.206 72 A HN 0.769 nan 8.150 nan 0.000 0.470 73 L N 3.009 124.294 121.223 0.104 0.000 2.298 73 L HA 0.511 4.851 4.340 0.000 0.000 0.284 73 L C -0.927 175.946 176.870 0.004 0.000 1.013 73 L CA -0.828 54.063 54.840 0.084 0.000 0.824 73 L CB 1.656 43.728 42.059 0.021 0.000 1.221 73 L HN 0.411 nan 8.230 nan 0.000 0.418 74 V N 2.707 122.629 119.914 0.013 0.000 2.357 74 V HA 0.596 4.716 4.120 0.000 0.000 0.284 74 V C 0.414 176.481 176.094 -0.045 0.000 1.018 74 V CA -0.535 61.738 62.300 -0.046 0.000 0.841 74 V CB 1.451 33.263 31.823 -0.018 0.000 0.991 74 V HN 0.835 nan 8.190 nan 0.000 0.437 75 A N 6.086 128.835 122.820 -0.118 0.000 2.306 75 A HA 0.811 5.131 4.320 0.000 0.000 0.314 75 A C -0.360 177.238 177.584 0.024 0.000 1.164 75 A CA -0.520 51.491 52.037 -0.044 0.000 0.822 75 A CB 0.476 19.439 19.000 -0.063 0.000 1.130 75 A HN 0.796 nan 8.150 nan 0.000 0.496 76 I N 3.484 124.088 120.570 0.057 0.000 2.307 76 I HA 0.154 4.324 4.170 0.000 0.000 0.289 76 I C -0.303 175.869 176.117 0.092 0.000 1.021 76 I CA -0.203 61.143 61.300 0.076 0.000 1.224 76 I CB 0.852 38.891 38.000 0.064 0.000 1.376 76 I HN 0.543 nan 8.210 nan 0.000 0.470 77 L N 6.384 127.670 121.223 0.104 0.000 2.485 77 L HA 0.160 4.500 4.340 0.000 0.000 0.275 77 L C 1.621 178.529 176.870 0.063 0.000 1.207 77 L CA 0.229 55.119 54.840 0.083 0.000 0.855 77 L CB 0.410 42.499 42.059 0.051 0.000 1.114 77 L HN 0.694 nan 8.230 nan 0.000 0.485 78 R N 2.337 122.875 120.500 0.062 0.000 2.123 78 R HA 0.032 4.372 4.340 0.000 0.000 0.209 78 R C 2.066 178.464 176.300 0.163 0.000 1.078 78 R CA 0.978 57.117 56.100 0.065 0.000 1.028 78 R CB -0.098 30.208 30.300 0.010 0.000 0.939 78 R HN 0.831 nan 8.270 nan 0.000 0.463 79 A N 0.997 123.928 122.820 0.186 0.000 1.958 79 A HA -0.159 4.161 4.320 0.000 0.000 0.221 79 A C 2.282 179.974 177.584 0.180 0.000 1.178 79 A CA 1.910 54.076 52.037 0.214 0.000 0.642 79 A CB -1.427 17.667 19.000 0.158 0.000 0.816 79 A HN 0.604 nan 8.150 nan 0.000 0.453 80 G N -0.351 108.533 108.800 0.138 0.000 2.479 80 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 80 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 80 G C 1.459 176.431 174.900 0.120 0.000 1.115 80 G CA 1.009 46.175 45.100 0.110 0.000 0.757 80 G HN 0.494 nan 8.290 nan 0.000 0.560 81 L N -0.162 121.163 121.223 0.169 0.000 2.012 81 L HA -0.036 4.304 4.340 0.000 0.000 0.210 81 L C 2.117 179.093 176.870 0.177 0.000 1.073 81 L CA 0.153 55.106 54.840 0.187 0.000 0.748 81 L CB -0.797 41.396 42.059 0.224 0.000 0.891 81 L HN 0.166 nan 8.230 nan 0.000 0.431 85 E N 1.487 121.713 120.200 0.043 0.000 2.085 85 E HA -0.135 4.215 4.350 0.000 0.000 0.194 85 E C 2.109 178.716 176.600 0.013 0.000 0.994 85 E CA 1.874 58.296 56.400 0.036 0.000 0.801 85 E CB -0.533 29.200 29.700 0.056 0.000 0.743 85 E HN 0.659 nan 8.360 nan 0.000 0.453 86 G N 1.195 109.999 108.800 0.008 0.000 2.414 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 86 G C 1.777 176.664 174.900 -0.022 0.000 1.188 86 G CA 0.673 45.767 45.100 -0.009 0.000 0.783 86 G HN 0.215 nan 8.290 nan 0.000 0.537 87 I N 0.539 121.092 120.570 -0.028 0.000 2.361 87 I HA -0.108 4.062 4.170 0.000 0.000 0.251 87 I C 2.591 178.677 176.117 -0.051 0.000 1.133 87 I CA 0.509 61.777 61.300 -0.053 0.000 1.413 87 I CB -0.184 37.770 38.000 -0.078 0.000 1.073 87 I HN 0.113 nan 8.210 nan 0.000 0.424 88 L N 0.646 121.848 121.223 -0.034 0.000 2.265 88 L HA -0.209 4.131 4.340 0.000 0.000 0.215 88 L C 2.422 179.271 176.870 -0.035 0.000 1.117 88 L CA 1.285 56.105 54.840 -0.033 0.000 0.782 88 L CB -0.475 41.573 42.059 -0.019 0.000 0.914 88 L HN 0.242 nan 8.230 nan 0.000 0.441 89 K N -0.442 119.941 120.400 -0.029 0.000 2.209 89 K HA -0.163 4.157 4.320 0.000 0.000 0.204 89 K C 1.853 178.438 176.600 -0.026 0.000 1.048 89 K CA 0.962 57.233 56.287 -0.026 0.000 0.940 89 K CB -0.013 32.474 32.500 -0.022 0.000 0.729 89 K HN 0.154 nan 8.250 nan 0.000 0.451 90 L N -0.178 121.027 121.223 -0.030 0.000 2.168 90 L HA -0.036 4.304 4.340 0.000 0.000 0.203 90 L C 0.925 177.782 176.870 -0.022 0.000 1.078 90 L CA 0.888 55.714 54.840 -0.024 0.000 0.780 90 L CB 0.350 42.389 42.059 -0.033 0.000 0.939 90 L HN -0.048 nan 8.230 nan 0.000 0.451 91 V N -3.613 116.281 119.914 -0.033 0.000 2.320 91 V HA 0.386 4.506 4.120 0.000 0.000 0.257 91 V C -1.914 174.171 176.094 -0.015 0.000 0.996 91 V CA -1.121 61.173 62.300 -0.010 0.000 0.928 91 V CB 0.579 32.380 31.823 -0.036 0.000 1.169 91 V HN 0.029 nan 8.190 nan 0.000 0.475 92 P HA -0.119 nan 4.420 nan 0.000 0.228 92 P C 0.789 177.976 177.300 -0.188 0.000 1.151 92 P CA 1.246 64.268 63.100 -0.130 0.000 0.770 92 P CB 0.086 31.675 31.700 -0.185 0.000 0.786 93 H N -0.547 118.521 119.070 -0.003 0.000 2.539 93 H HA 0.326 4.882 4.556 -0.000 0.000 0.269 93 H C 0.956 176.288 175.328 0.007 0.000 0.980 93 H CA -0.125 55.925 56.048 0.003 0.000 1.152 93 H CB 0.133 29.896 29.762 0.003 0.000 1.407 93 H HN 0.118 nan 8.280 nan 0.000 0.564 94 A N 2.041 124.913 122.820 0.086 0.000 2.498 94 A HA 0.200 4.520 4.320 0.000 0.000 0.239 94 A C 0.478 178.094 177.584 0.055 0.000 1.068 94 A CA -0.249 51.824 52.037 0.061 0.000 0.766 94 A CB 0.460 19.473 19.000 0.022 0.000 1.003 94 A HN 0.131 nan 8.150 nan 0.000 0.497 95 R N 0.724 121.260 120.500 0.059 0.000 2.457 95 R HA 0.541 4.881 4.340 0.000 0.000 0.284 95 R C -0.762 175.562 176.300 0.041 0.000 1.024 95 R CA -0.729 55.403 56.100 0.054 0.000 1.025 95 R CB 0.892 31.224 30.300 0.053 0.000 1.063 95 R HN 0.404 nan 8.270 nan 0.000 0.493 96 V N 1.147 121.086 119.914 0.041 0.000 2.495 96 V HA 0.694 4.814 4.120 0.000 0.000 0.298 96 V C 0.637 176.724 176.094 -0.011 0.000 1.031 96 V CA -0.877 61.420 62.300 -0.005 0.000 0.871 96 V CB 1.993 33.819 31.823 0.006 0.000 0.988 96 V HN 0.873 nan 8.190 nan 0.000 0.432 97 G N 1.860 110.591 108.800 -0.115 0.000 2.511 97 G HA2 0.756 4.716 3.960 0.000 0.000 0.318 97 G HA3 0.756 4.716 3.960 0.000 0.000 0.318 97 G C -1.581 173.148 174.900 -0.284 0.000 1.210 97 G CA -0.533 44.534 45.100 -0.056 0.000 0.969 97 G HN 0.745 nan 8.290 nan 0.000 0.484 98 H N -1.005 118.124 119.070 0.099 0.000 2.771 98 H HA 0.552 5.108 4.556 0.000 0.000 0.361 98 H C -0.632 174.793 175.328 0.162 0.000 1.108 98 H CA -0.442 55.695 56.048 0.148 0.000 1.201 98 H CB 2.145 32.042 29.762 0.225 0.000 1.681 98 H HN 0.339 nan 8.280 nan 0.000 0.534 99 I N 1.891 122.599 120.570 0.229 0.000 2.499 99 I HA 0.500 4.670 4.170 0.000 0.000 0.288 99 I C -0.021 176.217 176.117 0.201 0.000 1.048 99 I CA -0.681 60.733 61.300 0.190 0.000 1.062 99 I CB 2.235 40.293 38.000 0.096 0.000 1.238 99 I HN 0.754 nan 8.210 nan 0.000 0.426 100 G N 7.138 116.081 108.800 0.237 0.000 2.574 100 G HA2 0.728 4.688 3.960 0.000 0.000 0.306 100 G HA3 0.728 4.688 3.960 0.000 0.000 0.306 100 G C -0.823 174.173 174.900 0.159 0.000 1.334 100 G CA -0.296 44.895 45.100 0.151 0.000 0.954 100 G HN 0.394 nan 8.290 nan 0.000 0.500 114 Y N 4.075 124.573 120.300 0.331 0.000 2.342 114 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 114 Y C -0.853 175.111 175.900 0.107 0.000 1.067 114 Y CA -0.973 57.223 58.100 0.161 0.000 1.128 114 Y CB 1.285 39.750 38.460 0.009 0.000 1.200 114 Y HN 0.219 nan 8.280 nan 0.000 0.464 115 I N 6.231 126.471 120.570 -0.550 0.000 2.710 115 I HA 0.401 4.571 4.170 0.000 0.000 0.290 115 I C -2.153 173.699 176.117 -0.442 0.000 1.318 115 I CA -0.704 60.395 61.300 -0.334 0.000 1.045 115 I CB 1.640 39.577 38.000 -0.104 0.000 1.307 115 I HN 0.648 nan 8.210 nan 0.000 0.424 116 K N 7.340 127.607 120.400 -0.222 0.000 2.535 116 K HA 0.747 5.067 4.320 0.000 0.000 0.250 116 K C -2.172 174.436 176.600 0.015 0.000 0.948 116 K CA -0.301 55.924 56.287 -0.104 0.000 0.796 116 K CB 1.608 34.093 32.500 -0.025 0.000 1.216 116 K HN 0.591 nan 8.250 nan 0.000 0.432 117 L N 3.906 125.130 121.223 0.001 0.000 2.327 117 L HA 0.693 5.033 4.340 0.000 0.000 0.258 117 L C -2.120 174.763 176.870 0.021 0.000 1.024 117 L CA -2.453 52.395 54.840 0.014 0.000 0.825 117 L CB 1.941 43.997 42.059 -0.005 0.000 1.386 117 L HN 0.524 nan 8.230 nan 0.000 0.417 118 P HA 0.184 nan 4.420 nan 0.000 0.272 118 P C -2.520 174.789 177.300 0.016 0.000 1.223 118 P CA -0.850 62.266 63.100 0.028 0.000 0.784 118 P CB -0.108 31.612 31.700 0.032 0.000 0.923 119 P HA 0.019 nan 4.420 nan 0.000 0.274 119 P C -0.497 176.807 177.300 0.007 0.000 1.231 119 P CA 0.209 63.314 63.100 0.009 0.000 0.790 119 P CB 0.348 32.054 31.700 0.011 0.000 0.951 120 D N 0.323 120.725 120.400 0.002 0.000 2.699 120 D HA -0.196 4.444 4.640 0.000 0.000 0.239 120 D C 1.013 177.312 176.300 -0.001 0.000 1.136 120 D CA 0.416 54.416 54.000 0.000 0.000 0.668 120 D CB -1.510 39.292 40.800 0.003 0.000 1.060 120 D HN 0.487 nan 8.370 nan 0.000 0.429 121 I N -0.176 120.391 120.570 -0.004 0.000 2.567 121 I HA -0.242 3.928 4.170 0.000 0.000 0.257 121 I C 2.291 178.398 176.117 -0.017 0.000 1.184 121 I CA 1.570 62.866 61.300 -0.008 0.000 1.451 121 I CB 0.118 38.110 38.000 -0.013 0.000 1.089 121 I HN 0.235 nan 8.210 nan 0.000 0.441 122 A N -0.066 122.744 122.820 -0.016 0.000 2.125 122 A HA -0.184 4.136 4.320 0.000 0.000 0.219 122 A C 1.819 179.392 177.584 -0.018 0.000 1.156 122 A CA 1.432 53.458 52.037 -0.020 0.000 0.671 122 A CB -0.431 18.560 19.000 -0.016 0.000 0.794 122 A HN 0.609 nan 8.150 nan 0.000 0.459 123 E N -0.817 119.377 120.200 -0.011 0.000 2.496 123 E HA 0.150 4.500 4.350 0.000 0.000 0.200 123 E C -0.418 176.180 176.600 -0.003 0.000 1.016 123 E CA -0.202 56.193 56.400 -0.007 0.000 0.962 123 E CB 0.420 30.118 29.700 -0.003 0.000 1.071 123 E HN 0.455 nan 8.360 nan 0.000 0.457 124 R N 0.854 121.351 120.500 -0.006 0.000 2.686 124 R HA 0.390 4.730 4.340 0.000 0.000 0.286 124 R C -0.438 175.854 176.300 -0.014 0.000 0.969 124 R CA -1.063 55.042 56.100 0.008 0.000 0.898 124 R CB 1.688 32.002 30.300 0.023 0.000 1.183 124 R HN -0.150 nan 8.270 nan 0.000 0.456 125 R N 1.351 121.858 120.500 0.012 0.000 2.449 125 R HA 0.274 4.614 4.340 0.000 0.000 0.296 125 R C -0.456 175.785 176.300 -0.098 0.000 1.047 125 R CA -0.006 56.060 56.100 -0.057 0.000 1.018 125 R CB 0.986 31.335 30.300 0.083 0.000 0.962 125 R HN 0.710 nan 8.270 nan 0.000 0.428 126 A N 3.825 126.421 122.820 -0.373 0.000 2.355 126 A HA 0.792 5.112 4.320 0.000 0.000 0.324 126 A C -1.181 175.986 177.584 -0.695 0.000 1.117 126 A CA -0.613 51.245 52.037 -0.299 0.000 0.785 126 A CB 0.916 19.824 19.000 -0.153 0.000 1.254 126 A HN 0.515 nan 8.150 nan 0.000 0.453 127 F N 1.380 121.318 119.950 -0.020 0.000 2.536 127 F HA 0.485 5.012 4.527 -0.000 0.000 0.322 127 F C -0.435 175.352 175.800 -0.022 0.000 1.144 127 F CA -0.699 57.290 58.000 -0.017 0.000 0.924 127 F CB 1.951 40.944 39.000 -0.012 0.000 1.181 127 F HN 0.399 nan 8.300 nan 0.000 0.438 128 L N 5.206 126.482 121.223 0.088 0.000 2.264 128 L HA 0.570 4.910 4.340 0.000 0.000 0.289 128 L C -0.999 175.913 176.870 0.070 0.000 1.044 128 L CA -0.389 54.480 54.840 0.049 0.000 0.807 128 L CB 0.600 42.659 42.059 -0.001 0.000 1.192 128 L HN 0.500 nan 8.230 nan 0.000 0.425 129 L N 4.870 126.130 121.223 0.061 0.000 2.265 129 L HA 0.497 4.837 4.340 0.000 0.000 0.289 129 L C -0.815 176.090 176.870 0.059 0.000 1.033 129 L CA -0.476 54.401 54.840 0.062 0.000 0.814 129 L CB 1.308 43.400 42.059 0.055 0.000 1.203 129 L HN 0.550 nan 8.230 nan 0.000 0.423 130 D N 4.732 125.170 120.400 0.062 0.000 2.328 130 D HA 0.362 5.002 4.640 0.000 0.000 0.243 130 D C -2.392 173.950 176.300 0.071 0.000 1.324 130 D CA -1.326 52.714 54.000 0.066 0.000 0.966 130 D CB 1.593 42.427 40.800 0.056 0.000 1.324 130 D HN 0.100 nan 8.370 nan 0.000 0.549 134 A N 1.929 124.774 122.820 0.043 0.000 2.353 134 A HA 0.242 4.562 4.320 0.000 0.000 0.218 134 A C 1.645 179.245 177.584 0.027 0.000 1.760 134 A CA 1.270 53.329 52.037 0.036 0.000 0.638 134 A CB -0.683 18.329 19.000 0.021 0.000 1.280 134 A HN 0.909 nan 8.150 nan 0.000 0.511 135 T N -3.707 110.857 114.554 0.017 0.000 3.023 135 T HA 0.346 4.696 4.350 0.000 0.000 0.266 135 T C 1.470 176.184 174.700 0.025 0.000 1.093 135 T CA 1.441 63.551 62.100 0.016 0.000 1.129 135 T CB -0.078 68.795 68.868 0.008 0.000 0.899 135 T HN 2.070 nan 8.240 nan 0.000 0.491 136 G N 0.175 108.993 108.800 0.031 0.000 2.176 136 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 136 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 136 G C 1.163 176.091 174.900 0.046 0.000 0.979 136 G CA 0.179 45.303 45.100 0.041 0.000 0.641 136 G HN 0.925 nan 8.290 nan 0.000 0.530 137 G N 0.703 109.524 108.800 0.036 0.000 2.459 137 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 137 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 137 G C 1.963 176.890 174.900 0.045 0.000 1.183 137 G CA 2.199 47.322 45.100 0.038 0.000 0.776 137 G HN 0.862 nan 8.290 nan 0.000 0.552 138 S N 1.134 116.859 115.700 0.042 0.000 2.348 138 S HA -0.049 4.421 4.470 0.000 0.000 0.221 138 S C 2.812 177.440 174.600 0.046 0.000 1.033 138 S CA 1.377 59.605 58.200 0.046 0.000 1.010 138 S CB -0.540 62.687 63.200 0.045 0.000 0.891 138 S HN 0.618 nan 8.310 nan 0.000 0.442 139 A N 0.816 123.663 122.820 0.044 0.000 1.940 139 A HA -0.107 4.213 4.320 0.000 0.000 0.219 139 A C 2.290 179.895 177.584 0.034 0.000 1.176 139 A CA 1.991 54.049 52.037 0.035 0.000 0.631 139 A CB -0.958 18.065 19.000 0.039 0.000 0.814 139 A HN 0.461 nan 8.150 nan 0.000 0.446 140 S N -0.818 114.930 115.700 0.080 0.000 2.355 140 S HA -0.063 4.407 4.470 0.000 0.000 0.222 140 S C 1.938 176.622 174.600 0.140 0.000 1.031 140 S CA 1.171 59.472 58.200 0.168 0.000 0.993 140 S CB -0.427 62.877 63.200 0.173 0.000 0.859 140 S HN 0.525 nan 8.310 nan 0.000 0.453 141 L N 1.078 122.355 121.223 0.090 0.000 2.012 141 L HA -0.123 4.217 4.340 0.000 0.000 0.210 141 L C 2.712 179.601 176.870 0.033 0.000 1.073 141 L CA 1.715 56.598 54.840 0.071 0.000 0.748 141 L CB -0.903 41.191 42.059 0.057 0.000 0.891 141 L HN 0.468 nan 8.230 nan 0.000 0.431 142 A N -0.059 122.768 122.820 0.013 0.000 1.908 142 A HA -0.240 4.080 4.320 0.000 0.000 0.218 142 A C 2.146 179.683 177.584 -0.079 0.000 1.181 142 A CA 1.747 53.775 52.037 -0.014 0.000 0.627 142 A CB -0.787 18.211 19.000 -0.003 0.000 0.818 142 A HN 0.506 nan 8.150 nan 0.000 0.445 143 L N -0.630 120.490 121.223 -0.171 0.000 2.083 143 L HA -0.154 4.186 4.340 0.000 0.000 0.209 143 L C 2.860 179.529 176.870 -0.335 0.000 1.083 143 L CA 1.314 55.933 54.840 -0.370 0.000 0.752 143 L CB -0.378 41.222 42.059 -0.764 0.000 0.899 143 L HN 0.340 nan 8.230 nan 0.000 0.433 144 S N 0.141 115.740 115.700 -0.168 0.000 2.348 144 S HA -0.129 4.341 4.470 0.000 0.000 0.221 144 S C 1.954 176.550 174.600 -0.007 0.000 1.033 144 S CA 1.201 59.415 58.200 0.023 0.000 1.010 144 S CB -0.318 62.957 63.200 0.125 0.000 0.891 144 S HN 0.279 nan 8.310 nan 0.000 0.442 145 L N 1.181 122.396 121.223 -0.013 0.000 2.079 145 L HA -0.139 4.201 4.340 0.000 0.000 0.210 145 L C 2.235 179.088 176.870 -0.028 0.000 1.081 145 L CA 1.048 55.880 54.840 -0.012 0.000 0.752 145 L CB -0.640 41.415 42.059 -0.006 0.000 0.896 145 L HN 0.286 nan 8.230 nan 0.000 0.433 146 L N -0.417 120.775 121.223 -0.052 0.000 2.109 146 L HA -0.189 4.151 4.340 0.000 0.000 0.207 146 L C 2.709 179.547 176.870 -0.053 0.000 1.086 146 L CA 1.193 55.998 54.840 -0.058 0.000 0.760 146 L CB -0.418 41.591 42.059 -0.084 0.000 0.910 146 L HN 0.253 nan 8.230 nan 0.000 0.437 147 K N 0.498 120.865 120.400 -0.055 0.000 2.057 147 K HA -0.175 4.145 4.320 0.000 0.000 0.206 147 K C 1.874 178.468 176.600 -0.010 0.000 1.050 147 K CA 1.244 57.514 56.287 -0.027 0.000 0.935 147 K CB 0.092 32.594 32.500 0.003 0.000 0.715 147 K HN 0.319 nan 8.250 nan 0.000 0.439 148 E N 0.023 120.220 120.200 -0.005 0.000 2.209 148 E HA -0.180 4.170 4.350 0.000 0.000 0.196 148 E C 1.334 177.928 176.600 -0.010 0.000 0.993 148 E CA 0.939 57.337 56.400 -0.003 0.000 0.819 148 E CB 0.053 29.752 29.700 -0.002 0.000 0.745 148 E HN 0.233 nan 8.360 nan 0.000 0.477 149 R N -0.607 119.883 120.500 -0.016 0.000 2.426 149 R HA 0.130 4.470 4.340 0.000 0.000 0.263 149 R C 0.879 177.168 176.300 -0.018 0.000 0.961 149 R CA 0.418 56.508 56.100 -0.017 0.000 1.086 149 R CB 0.751 31.039 30.300 -0.021 0.000 1.186 149 R HN 0.226 nan 8.270 nan 0.000 0.537 150 G N 0.436 109.226 108.800 -0.018 0.000 2.176 150 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 150 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 150 G C 0.340 175.224 174.900 -0.027 0.000 0.979 150 G CA -0.018 45.071 45.100 -0.019 0.000 0.641 150 G HN 0.512 nan 8.290 nan 0.000 0.530 151 A N -0.256 122.543 122.820 -0.036 0.000 2.511 151 A HA 0.632 4.952 4.320 0.000 0.000 0.242 151 A C 0.553 178.104 177.584 -0.056 0.000 1.069 151 A CA 1.644 53.651 52.037 -0.051 0.000 0.763 151 A CB 0.548 19.511 19.000 -0.063 0.000 1.001 151 A HN 1.091 nan 8.150 nan 0.000 0.498 152 T N 0.448 114.962 114.554 -0.066 0.000 2.956 152 T HA 0.561 4.911 4.350 0.000 0.000 0.312 152 T C 0.497 175.144 174.700 -0.089 0.000 1.151 152 T CA 0.789 62.852 62.100 -0.063 0.000 1.024 152 T CB 1.165 70.008 68.868 -0.043 0.000 1.140 152 T HN 2.355 nan 8.240 nan 0.000 0.473 153 G N 2.084 110.832 108.800 -0.086 0.000 2.160 153 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 153 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 153 G C 0.139 174.936 174.900 -0.172 0.000 1.022 153 G CA 0.098 45.134 45.100 -0.107 0.000 0.741 153 G HN 0.923 nan 8.290 nan 0.000 0.508 154 V N 0.553 120.367 119.914 -0.166 0.000 2.585 154 V HA 0.235 4.355 4.120 0.000 0.000 0.296 154 V C 0.926 176.906 176.094 -0.189 0.000 1.035 154 V CA 0.424 62.596 62.300 -0.215 0.000 1.084 154 V CB 1.139 32.866 31.823 -0.161 0.000 0.953 154 V HN 0.350 nan 8.190 nan 0.000 0.483 155 K N 4.414 124.659 120.400 -0.259 0.000 2.185 155 K HA 0.528 4.848 4.320 0.000 0.000 0.269 155 K C -0.505 176.080 176.600 -0.025 0.000 0.987 155 K CA -0.702 55.517 56.287 -0.113 0.000 0.865 155 K CB 1.973 34.434 32.500 -0.065 0.000 1.090 155 K HN 0.437 nan 8.250 nan 0.000 0.450 159 I N 0.438 121.037 120.570 0.049 0.000 2.162 159 I HA -0.003 4.167 4.170 0.000 0.000 0.238 159 I C 0.306 176.447 176.117 0.040 0.000 1.076 159 I CA 1.314 62.635 61.300 0.036 0.000 1.353 159 I CB -0.069 37.947 38.000 0.028 0.000 1.063 159 I HN 0.483 nan 8.210 nan 0.000 0.408 160 L N 0.463 121.717 121.223 0.052 0.000 2.346 160 L HA 0.690 5.030 4.340 0.000 0.000 0.274 160 L C -0.630 176.274 176.870 0.056 0.000 1.007 160 L CA -0.628 54.243 54.840 0.053 0.000 0.818 160 L CB 1.913 44.009 42.059 0.062 0.000 1.284 160 L HN 0.056 nan 8.230 nan 0.000 0.424 161 A N 2.021 124.871 122.820 0.050 0.000 2.414 161 A HA 0.894 5.214 4.320 0.000 0.000 0.306 161 A C -0.787 176.824 177.584 0.044 0.000 1.054 161 A CA -0.484 51.582 52.037 0.048 0.000 0.724 161 A CB 1.786 20.812 19.000 0.044 0.000 1.267 161 A HN 0.739 nan 8.150 nan 0.000 0.418 162 A N 2.973 125.819 122.820 0.044 0.000 2.303 162 A HA 0.788 5.108 4.320 0.000 0.000 0.317 162 A C -1.352 176.251 177.584 0.033 0.000 1.149 162 A CA -1.723 50.337 52.037 0.039 0.000 0.822 162 A CB 0.416 19.440 19.000 0.041 0.000 1.131 162 A HN 0.573 nan 8.150 nan 0.000 0.493 163 P HA -0.236 nan 4.420 nan 0.000 0.217 163 P C 1.061 178.375 177.300 0.023 0.000 1.148 163 P CA 1.564 64.679 63.100 0.024 0.000 0.828 163 P CB 0.268 31.980 31.700 0.020 0.000 0.783 164 E N 0.191 120.405 120.200 0.022 0.000 2.021 164 E HA -0.170 4.180 4.350 0.000 0.000 0.200 164 E C 2.395 179.009 176.600 0.023 0.000 1.015 164 E CA 1.757 58.169 56.400 0.020 0.000 0.824 164 E CB -1.044 28.668 29.700 0.019 0.000 0.762 164 E HN 0.179 nan 8.360 nan 0.000 0.454 165 G N 0.970 109.786 108.800 0.028 0.000 2.442 165 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 165 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 165 G C 1.601 176.522 174.900 0.034 0.000 1.141 165 G CA 0.916 46.035 45.100 0.032 0.000 0.763 165 G HN 0.220 nan 8.290 nan 0.000 0.554 166 L N 0.002 121.244 121.223 0.032 0.000 2.083 166 L HA -0.075 4.265 4.340 0.000 0.000 0.209 166 L C 2.884 179.771 176.870 0.028 0.000 1.083 166 L CA 1.321 56.180 54.840 0.032 0.000 0.752 166 L CB -0.337 41.740 42.059 0.029 0.000 0.899 166 L HN 0.314 nan 8.230 nan 0.000 0.433 167 E N -0.520 119.694 120.200 0.022 0.000 2.158 167 E HA -0.205 4.145 4.350 0.000 0.000 0.191 167 E C 2.162 178.770 176.600 0.014 0.000 0.982 167 E CA 0.401 56.810 56.400 0.016 0.000 0.823 167 E CB 0.027 29.735 29.700 0.012 0.000 0.766 167 E HN 0.206 nan 8.360 nan 0.000 0.468 168 R N 1.187 121.698 120.500 0.020 0.000 2.096 168 R HA -0.098 4.242 4.340 0.000 0.000 0.235 168 R C 1.921 178.238 176.300 0.029 0.000 1.127 168 R CA 1.142 57.254 56.100 0.019 0.000 0.968 168 R CB -0.211 30.105 30.300 0.027 0.000 0.861 168 R HN 0.103 nan 8.270 nan 0.000 0.440 169 I N 0.301 120.899 120.570 0.047 0.000 2.500 169 I HA 0.017 4.187 4.170 0.000 0.000 0.252 169 I C 2.058 178.207 176.117 0.053 0.000 1.142 169 I CA 1.200 62.545 61.300 0.076 0.000 1.451 169 I CB -1.370 36.676 38.000 0.077 0.000 1.093 169 I HN 0.242 nan 8.210 nan 0.000 0.430 170 A N 0.686 123.523 122.820 0.029 0.000 1.969 170 A HA -0.204 4.116 4.320 0.000 0.000 0.218 170 A C 2.447 180.029 177.584 -0.004 0.000 1.169 170 A CA 1.522 53.569 52.037 0.017 0.000 0.635 170 A CB -0.362 18.646 19.000 0.014 0.000 0.810 170 A HN 0.369 nan 8.150 nan 0.000 0.445 171 K N -0.753 119.638 120.400 -0.015 0.000 2.098 171 K HA -0.106 4.214 4.320 0.000 0.000 0.203 171 K C 0.923 177.469 176.600 -0.091 0.000 1.051 171 K CA 1.413 57.676 56.287 -0.039 0.000 0.957 171 K CB -0.038 32.444 32.500 -0.030 0.000 0.738 171 K HN 0.308 nan 8.250 nan 0.000 0.447 172 D N -0.504 119.818 120.400 -0.129 0.000 2.216 172 D HA -0.027 4.613 4.640 0.000 0.000 0.208 172 D C 0.197 176.104 176.300 -0.655 0.000 0.960 172 D CA 0.954 54.747 54.000 -0.344 0.000 0.861 172 D CB 0.285 40.905 40.800 -0.300 0.000 0.985 172 D HN 0.282 nan 8.370 nan 0.000 0.493 173 H N -0.210 118.859 119.070 -0.001 0.000 2.514 173 H HA 0.153 4.709 4.556 -0.000 0.000 0.226 173 H C -1.797 173.528 175.328 -0.005 0.000 1.421 173 H CA -1.049 54.996 56.048 -0.005 0.000 1.394 173 H CB 1.507 31.266 29.762 -0.006 0.000 1.701 173 H HN 0.042 nan 8.280 nan 0.000 0.515 174 P HA -0.166 nan 4.420 nan 0.000 0.226 174 P C 1.066 178.388 177.300 0.036 0.000 1.146 174 P CA 1.194 64.312 63.100 0.030 0.000 0.773 174 P CB 0.551 32.255 31.700 0.006 0.000 0.772 175 D N 0.350 120.781 120.400 0.052 0.000 2.234 175 D HA -0.062 4.578 4.640 0.000 0.000 0.205 175 D C 0.551 176.864 176.300 0.021 0.000 0.962 175 D CA 0.548 54.568 54.000 0.033 0.000 0.855 175 D CB -0.386 40.435 40.800 0.035 0.000 0.951 175 D HN 0.121 nan 8.370 nan 0.000 0.500 176 T N -1.005 113.571 114.554 0.037 0.000 2.901 176 T HA 0.140 4.490 4.350 0.000 0.000 0.301 176 T C 0.095 174.801 174.700 0.010 0.000 1.012 176 T CA -0.754 61.351 62.100 0.008 0.000 1.135 176 T CB 1.374 70.247 68.868 0.009 0.000 0.936 176 T HN 0.137 nan 8.240 nan 0.000 0.539 177 E N 2.086 122.282 120.200 -0.006 0.000 2.266 177 E HA 0.479 4.829 4.350 0.000 0.000 0.277 177 E C -1.173 175.438 176.600 0.018 0.000 1.018 177 E CA -0.950 55.455 56.400 0.007 0.000 0.840 177 E CB 1.125 30.826 29.700 0.003 0.000 1.082 177 E HN 0.582 nan 8.360 nan 0.000 0.395 178 V N 4.723 124.655 119.914 0.030 0.000 2.409 178 V HA 0.269 4.389 4.120 0.000 0.000 0.291 178 V C -0.393 175.730 176.094 0.048 0.000 1.020 178 V CA -0.850 61.473 62.300 0.039 0.000 0.848 178 V CB 1.548 33.394 31.823 0.038 0.000 0.990 178 V HN 0.471 nan 8.190 nan 0.000 0.430 179 V N 5.773 125.724 119.914 0.060 0.000 2.398 179 V HA 0.645 4.765 4.120 0.000 0.000 0.286 179 V C -0.084 176.046 176.094 0.060 0.000 1.026 179 V CA -0.421 61.919 62.300 0.067 0.000 0.868 179 V CB 1.675 33.551 31.823 0.088 0.000 0.982 179 V HN 0.624 nan 8.190 nan 0.000 0.443 180 V N 3.916 123.862 119.914 0.054 0.000 3.130 180 V HA 0.833 4.953 4.120 0.000 0.000 0.310 180 V C 0.684 176.805 176.094 0.045 0.000 1.158 180 V CA 0.322 62.651 62.300 0.048 0.000 1.029 180 V CB 2.457 34.307 31.823 0.044 0.000 1.057 180 V HN 0.841 nan 8.190 nan 0.000 0.436 181 A N 3.013 125.856 122.820 0.039 0.000 2.014 181 A HA 0.903 5.223 4.320 0.000 0.000 0.210 181 A C 0.717 178.321 177.584 0.032 0.000 1.188 181 A CA 0.829 52.887 52.037 0.034 0.000 0.731 181 A CB 0.047 19.061 19.000 0.023 0.000 0.858 181 A HN 2.001 nan 8.150 nan 0.000 0.464 182 A N -0.800 122.039 122.820 0.032 0.000 2.594 182 A HA 0.601 4.921 4.320 0.000 0.000 0.296 182 A C -1.302 176.302 177.584 0.032 0.000 1.056 182 A CA -0.447 51.608 52.037 0.029 0.000 0.693 182 A CB 0.447 19.462 19.000 0.024 0.000 1.278 182 A HN 0.202 nan 8.150 nan 0.000 0.408 183 I N 2.386 122.973 120.570 0.030 0.000 2.339 183 I HA 0.291 4.461 4.170 0.000 0.000 0.290 183 I C -0.516 175.618 176.117 0.029 0.000 0.994 183 I CA -0.507 60.811 61.300 0.031 0.000 1.191 183 I CB 1.453 39.470 38.000 0.028 0.000 1.343 183 I HN 0.620 nan 8.210 nan 0.000 0.458 184 D N 4.004 124.424 120.400 0.034 0.000 2.478 184 D HA 0.111 4.751 4.640 0.000 0.000 0.269 184 D C 1.015 177.333 176.300 0.030 0.000 1.232 184 D CA -0.389 53.631 54.000 0.033 0.000 1.059 184 D CB 0.896 41.720 40.800 0.041 0.000 1.104 184 D HN 0.516 nan 8.370 nan 0.000 0.566 185 E N -0.562 119.655 120.200 0.030 0.000 2.001 185 E HA -0.103 4.247 4.350 0.000 0.000 0.193 185 E C 0.562 177.178 176.600 0.028 0.000 0.994 185 E CA 1.203 57.618 56.400 0.026 0.000 0.815 185 E CB 0.401 30.115 29.700 0.024 0.000 0.770 185 E HN 0.408 nan 8.360 nan 0.000 0.453 186 R N -1.522 118.998 120.500 0.034 0.000 3.174 186 R HA 0.390 4.730 4.340 0.000 0.000 0.261 186 R C -1.261 175.066 176.300 0.045 0.000 1.071 186 R CA -0.746 55.374 56.100 0.033 0.000 0.936 186 R CB 0.451 30.766 30.300 0.025 0.000 1.436 186 R HN 0.051 nan 8.270 nan 0.000 0.424 187 L N 2.283 123.530 121.223 0.041 0.000 2.362 187 L HA 0.418 4.758 4.340 0.000 0.000 0.275 187 L C -0.460 176.439 176.870 0.048 0.000 0.998 187 L CA -1.212 53.661 54.840 0.054 0.000 0.820 187 L CB 1.842 43.923 42.059 0.036 0.000 1.270 187 L HN 0.739 nan 8.230 nan 0.000 0.415 188 N N 0.133 118.881 118.700 0.079 0.000 2.322 188 N HA 0.008 4.748 4.740 0.000 0.000 0.270 188 N C 0.035 175.543 175.510 -0.003 0.000 1.286 188 N CA -0.607 52.474 53.050 0.052 0.000 0.948 188 N CB 0.154 38.703 38.487 0.102 0.000 1.164 188 N HN 0.592 nan 8.380 nan 0.000 0.551 189 D N -2.980 117.356 120.400 -0.107 0.000 2.644 189 D HA -0.017 4.623 4.640 0.000 0.000 0.252 189 D C -0.251 175.796 176.300 -0.422 0.000 1.254 189 D CA 0.291 54.148 54.000 -0.238 0.000 0.884 189 D CB -0.560 40.066 40.800 -0.289 0.000 1.034 189 D HN 0.505 nan 8.370 nan 0.000 0.473 190 H N -1.412 117.684 119.070 0.043 0.000 3.394 190 H HA 0.290 4.846 4.556 -0.000 0.000 0.256 190 H C 1.595 176.855 175.328 -0.112 0.000 1.180 190 H CA 0.050 56.108 56.048 0.017 0.000 1.064 190 H CB 0.962 30.810 29.762 0.143 0.000 1.854 190 H HN 0.297 nan 8.280 nan 0.000 0.731 191 G N 0.917 109.724 108.800 0.011 0.000 2.184 191 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 191 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 191 G C -0.218 174.623 174.900 -0.098 0.000 0.975 191 G CA 0.181 45.239 45.100 -0.071 0.000 0.642 191 G HN 0.277 nan 8.290 nan 0.000 0.536 192 Y N 0.667 121.018 120.300 0.085 0.000 2.335 192 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 192 Y C 1.595 177.527 175.900 0.054 0.000 1.094 192 Y CA -0.994 57.147 58.100 0.069 0.000 1.253 192 Y CB 0.530 39.036 38.460 0.077 0.000 1.203 192 Y HN 0.175 nan 8.280 nan 0.000 0.508 193 I N 4.160 124.878 120.570 0.245 0.000 2.710 193 I HA 0.045 4.215 4.170 0.000 0.000 0.286 193 I C -0.430 175.764 176.117 0.128 0.000 1.181 193 I CA 0.024 61.412 61.300 0.147 0.000 1.430 193 I CB 0.197 38.271 38.000 0.124 0.000 1.367 193 I HN 0.182 nan 8.210 nan 0.000 0.577 194 V N 8.502 128.469 119.914 0.089 0.000 2.448 194 V HA 0.232 4.352 4.120 0.000 0.000 0.295 194 V C -1.374 174.747 176.094 0.046 0.000 1.025 194 V CA -1.036 61.303 62.300 0.065 0.000 0.859 194 V CB 1.746 33.603 31.823 0.057 0.000 0.988 194 V HN 0.647 nan 8.190 nan 0.000 0.431 195 P HA 0.060 nan 4.420 nan 0.000 0.231 195 P C 1.011 178.334 177.300 0.037 0.000 1.168 195 P CA 1.343 64.461 63.100 0.030 0.000 0.779 195 P CB 0.495 32.204 31.700 0.016 0.000 0.844 196 G N 1.828 110.658 108.800 0.050 0.000 2.627 196 G HA2 -0.263 3.697 3.960 0.000 0.000 0.312 196 G HA3 -0.263 3.697 3.960 0.000 0.000 0.312 196 G C 0.266 175.202 174.900 0.060 0.000 1.299 196 G CA 1.170 46.310 45.100 0.067 0.000 0.989 196 G HN 0.486 nan 8.290 nan 0.000 0.547 197 L N -2.888 118.380 121.223 0.074 0.000 4.070 197 L HA 0.672 5.012 4.340 0.000 0.000 0.398 197 L C 1.036 177.932 176.870 0.044 0.000 1.215 197 L CA 1.018 55.911 54.840 0.089 0.000 1.332 197 L CB 0.053 42.219 42.059 0.178 0.000 1.499 197 L HN 2.719 nan 8.230 nan 0.000 0.613 198 G N 0.174 108.951 108.800 -0.037 0.000 2.484 198 G HA2 -0.176 3.784 3.960 0.000 0.000 0.225 198 G HA3 -0.176 3.784 3.960 0.000 0.000 0.225 198 G C -1.222 173.642 174.900 -0.060 0.000 1.250 198 G CA 0.096 45.075 45.100 -0.201 0.000 0.926 198 G HN 0.405 nan 8.290 nan 0.000 0.581 199 D N 1.773 122.131 120.400 -0.071 0.000 2.365 199 D HA 0.585 5.225 4.640 0.000 0.000 0.237 199 D C 1.509 177.799 176.300 -0.015 0.000 1.190 199 D CA 0.817 54.882 54.000 0.108 0.000 0.867 199 D CB 0.913 41.772 40.800 0.097 0.000 1.050 199 D HN 0.842 nan 8.370 nan 0.000 0.491 200 A N 4.063 126.920 122.820 0.063 0.000 1.859 200 A HA -0.150 4.170 4.320 0.000 0.000 0.217 200 A C 2.055 179.600 177.584 -0.065 0.000 1.198 200 A CA 2.080 54.138 52.037 0.035 0.000 0.629 200 A CB -1.136 17.958 19.000 0.156 0.000 0.830 200 A HN 0.631 nan 8.150 nan 0.000 0.446 201 G N -0.166 108.662 108.800 0.047 0.000 2.553 201 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 201 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 201 G C 1.120 176.055 174.900 0.057 0.000 1.195 201 G CA 1.413 46.586 45.100 0.120 0.000 0.779 201 G HN 0.484 nan 8.290 nan 0.000 0.577 202 D N 0.266 120.663 120.400 -0.005 0.000 2.182 202 D HA -0.062 4.579 4.640 0.000 0.000 0.201 202 D C 2.627 178.819 176.300 -0.180 0.000 0.986 202 D CA 0.654 54.627 54.000 -0.046 0.000 0.847 202 D CB -0.215 40.557 40.800 -0.045 0.000 0.942 202 D HN 0.319 nan 8.370 nan 0.000 0.467 203 R N -0.180 120.086 120.500 -0.391 0.000 2.193 203 R HA 0.140 4.480 4.340 0.000 0.000 0.213 203 R C 2.281 178.117 176.300 -0.774 0.000 1.055 203 R CA 0.274 55.941 56.100 -0.722 0.000 0.995 203 R CB 0.121 29.635 30.300 -1.310 0.000 0.893 203 R HN 0.268 nan 8.270 nan 0.000 0.459 204 I N -0.899 119.311 120.570 -0.600 0.000 2.400 204 I HA -0.193 3.977 4.170 0.000 0.000 0.248 204 I C 1.189 176.937 176.117 -0.615 0.000 1.109 204 I CA 1.319 62.306 61.300 -0.523 0.000 1.425 204 I CB 0.040 37.607 38.000 -0.722 0.000 1.094 204 I HN 0.106 nan 8.210 nan 0.000 0.425 205 Y N 0.308 120.576 120.300 -0.054 0.000 2.458 205 Y HA 0.346 4.896 4.550 0.000 0.000 0.254 205 Y C 1.555 177.430 175.900 -0.041 0.000 1.120 205 Y CA 0.230 58.312 58.100 -0.031 0.000 1.282 205 Y CB 0.532 38.977 38.460 -0.025 0.000 1.109 205 Y HN 0.213 nan 8.280 nan 0.000 0.526 206 G N 1.658 110.470 108.800 0.019 0.000 2.204 206 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 206 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 206 G C 0.148 175.057 174.900 0.014 0.000 1.062 206 G CA 0.351 45.451 45.100 -0.000 0.000 0.798 206 G HN 0.430 nan 8.290 nan 0.000 0.496 207 T N -2.786 111.779 114.554 0.018 0.000 2.780 207 T HA 0.917 5.267 4.350 0.000 0.000 0.263 207 T C -0.055 174.640 174.700 -0.008 0.000 0.993 207 T CA 0.340 62.448 62.100 0.013 0.000 1.010 207 T CB 2.450 71.337 68.868 0.031 0.000 1.642 207 T HN 1.511 nan 8.240 nan 0.000 0.587 208 K N 0.000 120.397 120.400 -0.004 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 208 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543