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 2erj_1_H DATA FIRST_RESID 3 DATA SEQUENCE TSSSTKKTQL QLEHLLLDLQ MILNGINNYK NPKLTRMLTF KFYMPKKATE DATA SEQUENCE LKHLQcLEEE LKPLEEVLNL AQSKNFHLRP RDLISNINVI VLELKGSETT DATA SEQUENCE FMcEYADETA TIVEFLNRWI TFAQSIISTL T 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.692 174.700 -0.014 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 3 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 4 S N 2.881 118.573 115.700 -0.013 0.000 2.356 4 S HA -0.104 4.366 4.470 0.000 0.000 0.223 4 S C 2.312 176.902 174.600 -0.015 0.000 1.032 4 S CA 2.034 60.225 58.200 -0.013 0.000 1.005 4 S CB -1.081 62.113 63.200 -0.011 0.000 0.867 4 S HN 1.030 nan 8.310 nan 0.000 0.449 5 S N 2.889 118.580 115.700 -0.015 0.000 2.355 5 S HA -0.116 4.354 4.470 0.000 0.000 0.222 5 S C 2.208 176.796 174.600 -0.020 0.000 1.031 5 S CA 1.235 59.425 58.200 -0.017 0.000 0.993 5 S CB -1.277 61.914 63.200 -0.014 0.000 0.859 5 S HN 0.799 nan 8.310 nan 0.000 0.453 6 S N 1.609 117.297 115.700 -0.019 0.000 2.383 6 S HA -0.140 4.330 4.470 0.000 0.000 0.229 6 S C 1.936 176.521 174.600 -0.025 0.000 1.030 6 S CA 1.609 59.796 58.200 -0.022 0.000 1.002 6 S CB -1.602 61.586 63.200 -0.019 0.000 0.829 6 S HN 0.537 nan 8.310 nan 0.000 0.467 7 T N 1.666 116.206 114.554 -0.024 0.000 2.746 7 T HA -0.030 4.321 4.350 0.000 0.000 0.267 7 T C 1.869 176.552 174.700 -0.029 0.000 1.039 7 T CA 1.831 63.916 62.100 -0.026 0.000 1.142 7 T CB -0.303 68.551 68.868 -0.023 0.000 0.866 7 T HN 0.377 nan 8.240 nan 0.000 0.444 8 K N 1.025 121.409 120.400 -0.027 0.000 2.228 8 K HA 0.142 4.463 4.320 0.000 0.000 0.202 8 K C 2.189 178.766 176.600 -0.039 0.000 1.051 8 K CA 0.986 57.256 56.287 -0.029 0.000 0.960 8 K CB -0.033 32.454 32.500 -0.023 0.000 0.743 8 K HN 0.108 nan 8.250 nan 0.000 0.458 9 K N -0.647 119.729 120.400 -0.040 0.000 2.103 9 K HA -0.057 4.263 4.320 0.000 0.000 0.204 9 K C 1.437 177.999 176.600 -0.062 0.000 1.052 9 K CA 1.580 57.836 56.287 -0.052 0.000 0.945 9 K CB 0.103 32.578 32.500 -0.041 0.000 0.722 9 K HN 0.139 nan 8.250 nan 0.000 0.443 10 T N 0.740 115.264 114.554 -0.049 0.000 2.896 10 T HA -0.114 4.236 4.350 0.000 0.000 0.263 10 T C 1.750 176.419 174.700 -0.052 0.000 1.050 10 T CA 0.863 62.934 62.100 -0.048 0.000 1.140 10 T CB -0.023 68.822 68.868 -0.038 0.000 0.877 10 T HN 0.308 nan 8.240 nan 0.000 0.457 11 Q N 0.265 120.036 119.800 -0.048 0.000 2.045 11 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 11 Q C 2.206 178.179 176.000 -0.045 0.000 0.991 11 Q CA 1.475 57.253 55.803 -0.042 0.000 0.851 11 Q CB -0.306 28.412 28.738 -0.033 0.000 0.911 11 Q HN 0.337 nan 8.270 nan 0.000 0.418 12 L N 0.526 121.708 121.223 -0.069 0.000 2.141 12 L HA -0.172 4.169 4.340 0.000 0.000 0.209 12 L C 1.993 178.734 176.870 -0.215 0.000 1.094 12 L CA 1.679 56.450 54.840 -0.115 0.000 0.763 12 L CB -0.229 41.739 42.059 -0.152 0.000 0.908 12 L HN 0.258 nan 8.230 nan 0.000 0.437 13 Q N -1.004 118.695 119.800 -0.169 0.000 2.079 13 Q HA -0.156 4.185 4.340 0.000 0.000 0.200 13 Q C 2.279 178.261 176.000 -0.029 0.000 0.974 13 Q CA 1.650 57.371 55.803 -0.137 0.000 0.840 13 Q CB -0.215 28.471 28.738 -0.086 0.000 0.898 13 Q HN 0.494 nan 8.270 nan 0.000 0.430 14 L N 0.617 121.829 121.223 -0.018 0.000 2.046 14 L HA -0.231 4.110 4.340 0.000 0.000 0.208 14 L C 2.502 179.398 176.870 0.044 0.000 1.077 14 L CA 1.308 56.153 54.840 0.009 0.000 0.747 14 L CB -0.384 41.658 42.059 -0.029 0.000 0.896 14 L HN 0.335 nan 8.230 nan 0.000 0.432 15 E N -0.448 119.784 120.200 0.053 0.000 2.058 15 E HA -0.268 4.082 4.350 0.000 0.000 0.194 15 E C 2.090 178.803 176.600 0.189 0.000 0.997 15 E CA 1.565 58.029 56.400 0.108 0.000 0.801 15 E CB -0.061 29.714 29.700 0.124 0.000 0.746 15 E HN 0.606 nan 8.360 nan 0.000 0.450 16 H N -0.459 118.616 119.070 0.008 0.000 2.357 16 H HA -0.129 4.427 4.556 0.000 0.000 0.301 16 H C 2.375 177.714 175.328 0.018 0.000 1.082 16 H CA 0.888 56.943 56.048 0.012 0.000 1.342 16 H CB 0.054 29.822 29.762 0.010 0.000 1.389 16 H HN 0.186 nan 8.280 nan 0.000 0.511 17 L N 1.111 122.424 121.223 0.150 0.000 1.990 17 L HA -0.188 4.152 4.340 0.000 0.000 0.213 17 L C 2.379 179.297 176.870 0.079 0.000 1.072 17 L CA 1.287 56.182 54.840 0.092 0.000 0.755 17 L CB -0.740 41.364 42.059 0.076 0.000 0.889 17 L HN 0.162 nan 8.230 nan 0.000 0.432 18 L N -0.887 120.384 121.223 0.079 0.000 2.012 18 L HA -0.231 4.110 4.340 0.000 0.000 0.210 18 L C 2.368 179.271 176.870 0.054 0.000 1.073 18 L CA 1.894 56.774 54.840 0.066 0.000 0.748 18 L CB -0.547 41.544 42.059 0.053 0.000 0.891 18 L HN 0.319 nan 8.230 nan 0.000 0.431 19 L N -0.809 120.443 121.223 0.048 0.000 2.079 19 L HA -0.234 4.107 4.340 0.000 0.000 0.210 19 L C 2.211 179.099 176.870 0.030 0.000 1.081 19 L CA 1.298 56.153 54.840 0.025 0.000 0.752 19 L CB -0.776 41.274 42.059 -0.015 0.000 0.896 19 L HN 0.317 nan 8.230 nan 0.000 0.433 20 D N -0.196 120.228 120.400 0.039 0.000 2.144 20 D HA -0.109 4.531 4.640 0.000 0.000 0.200 20 D C 2.386 178.715 176.300 0.049 0.000 0.978 20 D CA 1.006 55.031 54.000 0.043 0.000 0.833 20 D CB 0.063 40.891 40.800 0.046 0.000 0.961 20 D HN 0.257 nan 8.370 nan 0.000 0.470 21 L N 0.351 121.603 121.223 0.049 0.000 2.005 21 L HA -0.161 4.180 4.340 0.000 0.000 0.207 21 L C 2.557 179.454 176.870 0.046 0.000 1.072 21 L CA 1.072 55.940 54.840 0.047 0.000 0.744 21 L CB -0.406 41.684 42.059 0.052 0.000 0.895 21 L HN -0.023 nan 8.230 nan 0.000 0.433 22 Q N -0.580 119.248 119.800 0.046 0.000 2.181 22 Q HA -0.282 4.058 4.340 0.000 0.000 0.205 22 Q C 2.205 178.240 176.000 0.059 0.000 0.980 22 Q CA 1.956 57.787 55.803 0.046 0.000 0.862 22 Q CB -0.153 28.610 28.738 0.042 0.000 0.905 22 Q HN 0.460 nan 8.270 nan 0.000 0.429 23 M N -0.081 119.559 119.600 0.067 0.000 2.159 23 M HA -0.167 4.313 4.480 0.000 0.000 0.263 23 M C 1.636 177.997 176.300 0.102 0.000 1.063 23 M CA 1.519 56.879 55.300 0.100 0.000 1.110 23 M CB 0.062 32.716 32.600 0.090 0.000 1.374 23 M HN 0.166 nan 8.290 nan 0.000 0.411 24 I N -0.031 120.579 120.570 0.067 0.000 2.202 24 I HA -0.259 3.912 4.170 0.000 0.000 0.242 24 I C 2.302 178.422 176.117 0.004 0.000 1.091 24 I CA 0.727 62.053 61.300 0.043 0.000 1.368 24 I CB -0.560 37.469 38.000 0.049 0.000 1.058 24 I HN 0.347 nan 8.210 nan 0.000 0.410 25 L N 1.396 122.628 121.223 0.016 0.000 1.990 25 L HA -0.285 4.055 4.340 0.000 0.000 0.213 25 L C 2.002 178.859 176.870 -0.022 0.000 1.072 25 L CA 2.222 57.062 54.840 0.002 0.000 0.755 25 L CB -0.939 41.130 42.059 0.016 0.000 0.889 25 L HN 0.256 nan 8.230 nan 0.000 0.432 26 N N -1.061 117.643 118.700 0.007 0.000 2.289 26 N HA -0.135 4.606 4.740 0.000 0.000 0.184 26 N C 1.731 177.143 175.510 -0.163 0.000 1.016 26 N CA 0.892 53.950 53.050 0.014 0.000 0.872 26 N CB -0.429 38.132 38.487 0.123 0.000 0.973 26 N HN 0.546 nan 8.380 nan 0.000 0.433 27 G N 1.385 110.015 108.800 -0.283 0.000 2.402 27 G HA2 -0.172 3.789 3.960 0.000 0.000 0.216 27 G HA3 -0.172 3.789 3.960 0.000 0.000 0.216 27 G C 1.528 175.974 174.900 -0.755 0.000 1.162 27 G CA 0.960 45.500 45.100 -0.933 0.000 0.777 27 G HN 0.446 nan 8.290 nan 0.000 0.539 28 I N -2.309 118.068 120.570 -0.322 0.000 3.172 28 I HA 0.346 4.517 4.170 0.000 0.000 0.278 28 I C 1.032 177.079 176.117 -0.117 0.000 1.174 28 I CA 0.162 61.352 61.300 -0.184 0.000 1.445 28 I CB 0.154 38.108 38.000 -0.077 0.000 1.175 28 I HN -0.055 nan 8.210 nan 0.000 0.447 29 N N 2.631 121.279 118.700 -0.087 0.000 3.303 29 N HA 0.179 4.919 4.740 0.000 0.000 0.304 29 N C -0.898 174.610 175.510 -0.003 0.000 1.302 29 N CA -0.256 52.776 53.050 -0.031 0.000 1.213 29 N CB -0.681 37.801 38.487 -0.009 0.000 1.481 29 N HN 0.802 nan 8.380 nan 0.000 0.546 30 N N -1.935 116.767 118.700 0.004 0.000 3.243 30 N HA 0.179 4.920 4.740 0.000 0.000 0.280 30 N C -0.080 175.527 175.510 0.162 0.000 1.545 30 N CA -0.721 52.395 53.050 0.109 0.000 0.854 30 N CB 0.443 38.978 38.487 0.081 0.000 1.612 30 N HN -0.235 nan 8.380 nan 0.000 0.577 31 Y N -0.186 120.117 120.300 0.005 0.000 2.165 31 Y HA 0.030 4.581 4.550 0.000 0.000 0.286 31 Y C 1.278 177.188 175.900 0.015 0.000 1.155 31 Y CA 1.329 59.437 58.100 0.013 0.000 1.164 31 Y CB -0.055 38.420 38.460 0.026 0.000 0.978 31 Y HN 0.500 nan 8.280 nan 0.000 0.513 32 K N 0.250 120.768 120.400 0.196 0.000 2.437 32 K HA 0.018 4.338 4.320 0.000 0.000 0.198 32 K C 0.057 176.704 176.600 0.078 0.000 1.024 32 K CA -0.020 56.350 56.287 0.139 0.000 1.148 32 K CB -0.197 32.404 32.500 0.169 0.000 0.860 32 K HN 0.035 nan 8.250 nan 0.000 0.515 33 N N 2.025 120.744 118.700 0.032 0.000 2.527 33 N HA 0.092 4.832 4.740 0.000 0.000 0.236 33 N C -1.855 173.656 175.510 0.002 0.000 0.999 33 N CA -2.203 50.846 53.050 -0.002 0.000 0.935 33 N CB 1.145 39.601 38.487 -0.052 0.000 1.132 33 N HN -0.114 nan 8.380 nan 0.000 0.511 34 P HA -0.019 nan 4.420 nan 0.000 0.237 34 P C 0.247 177.546 177.300 -0.001 0.000 1.178 34 P CA 0.755 63.857 63.100 0.003 0.000 0.766 34 P CB 0.474 32.181 31.700 0.012 0.000 0.876 35 K N -0.549 119.856 120.400 0.007 0.000 2.361 35 K HA 0.094 4.414 4.320 0.000 0.000 0.194 35 K C 1.875 178.483 176.600 0.014 0.000 1.032 35 K CA -0.116 56.182 56.287 0.017 0.000 1.048 35 K CB -0.686 31.839 32.500 0.042 0.000 0.842 35 K HN 0.094 nan 8.250 nan 0.000 0.526 36 L N 2.533 123.757 121.223 0.002 0.000 2.030 36 L HA -0.318 4.023 4.340 0.000 0.000 0.222 36 L C 2.175 179.040 176.870 -0.009 0.000 1.082 36 L CA 2.780 57.620 54.840 -0.001 0.000 0.785 36 L CB -1.402 40.646 42.059 -0.019 0.000 0.895 36 L HN 0.352 nan 8.230 nan 0.000 0.439 37 T N -3.304 111.231 114.554 -0.030 0.000 2.788 37 T HA -0.169 4.181 4.350 0.000 0.000 0.268 37 T C 2.049 176.701 174.700 -0.080 0.000 1.044 37 T CA 1.018 63.088 62.100 -0.049 0.000 1.139 37 T CB -0.517 68.319 68.868 -0.053 0.000 0.867 37 T HN 0.301 nan 8.240 nan 0.000 0.454 38 R N 0.980 121.431 120.500 -0.082 0.000 2.092 38 R HA 0.206 4.547 4.340 0.000 0.000 0.231 38 R C 2.516 178.661 176.300 -0.259 0.000 1.119 38 R CA 1.065 57.069 56.100 -0.160 0.000 0.970 38 R CB -0.745 29.499 30.300 -0.093 0.000 0.864 38 R HN 0.520 nan 8.270 nan 0.000 0.440 39 M N 0.414 119.991 119.600 -0.037 0.000 2.358 39 M HA -0.088 4.392 4.480 0.000 0.000 0.264 39 M C 1.848 178.211 176.300 0.106 0.000 1.064 39 M CA 1.209 56.605 55.300 0.159 0.000 1.093 39 M CB -0.183 32.544 32.600 0.212 0.000 1.401 39 M HN 0.034 nan 8.290 nan 0.000 0.440 40 L N -0.439 120.772 121.223 -0.020 0.000 2.492 40 L HA -0.046 4.294 4.340 0.000 0.000 0.223 40 L C 2.496 179.323 176.870 -0.070 0.000 1.132 40 L CA 1.005 55.845 54.840 -0.000 0.000 0.850 40 L CB -0.901 41.150 42.059 -0.013 0.000 0.966 40 L HN 0.409 nan 8.230 nan 0.000 0.454 41 T N -2.970 111.436 114.554 -0.247 0.000 3.113 41 T HA 0.014 4.364 4.350 0.000 0.000 0.256 41 T C 0.472 174.985 174.700 -0.312 0.000 1.131 41 T CA -0.094 61.824 62.100 -0.304 0.000 1.074 41 T CB -0.349 68.286 68.868 -0.389 0.000 0.944 41 T HN -0.099 nan 8.240 nan 0.000 0.516 42 F N 2.369 122.317 119.950 -0.003 0.000 2.427 42 F HA 0.464 4.991 4.527 0.000 0.000 0.352 42 F C 0.825 176.568 175.800 -0.095 0.000 1.100 42 F CA -1.428 56.526 58.000 -0.077 0.000 1.191 42 F CB 0.754 39.704 39.000 -0.082 0.000 1.128 42 F HN -0.154 nan 8.300 nan 0.000 0.533 43 K N 3.988 124.364 120.400 -0.040 0.000 2.248 43 K HA 0.404 4.724 4.320 0.000 0.000 0.281 43 K C -1.219 175.132 176.600 -0.416 0.000 1.054 43 K CA -0.297 55.880 56.287 -0.182 0.000 0.903 43 K CB 0.789 33.142 32.500 -0.245 0.000 1.077 43 K HN 0.390 nan 8.250 nan 0.000 0.474 44 F N 2.129 121.903 119.950 -0.295 0.000 2.469 44 F HA 0.317 4.844 4.527 0.000 0.000 0.332 44 F C -0.114 175.487 175.800 -0.331 0.000 1.103 44 F CA -0.780 57.025 58.000 -0.324 0.000 0.979 44 F CB 0.988 39.770 39.000 -0.363 0.000 1.137 44 F HN 0.379 nan 8.300 nan 0.000 0.463 45 Y N 3.441 123.812 120.300 0.119 0.000 2.320 45 Y HA 0.517 5.067 4.550 0.000 0.000 0.324 45 Y C 0.244 176.411 175.900 0.445 0.000 1.190 45 Y CA -0.721 57.469 58.100 0.151 0.000 1.215 45 Y CB 0.968 39.319 38.460 -0.181 0.000 1.221 45 Y HN 0.263 nan 8.280 nan 0.000 0.486 46 M N 4.481 124.441 119.600 0.600 0.000 2.602 46 M HA 0.388 4.868 4.480 0.000 0.000 0.312 46 M C -2.796 173.741 176.300 0.396 0.000 1.181 46 M CA -2.202 53.377 55.300 0.466 0.000 0.910 46 M CB 2.029 34.771 32.600 0.237 0.000 1.723 46 M HN 0.316 nan 8.290 nan 0.000 0.459 47 P HA 0.168 nan 4.420 nan 0.000 0.275 47 P C 0.111 177.381 177.300 -0.051 0.000 1.227 47 P CA -0.079 63.006 63.100 -0.025 0.000 0.781 47 P CB 1.171 32.792 31.700 -0.131 0.000 0.906 48 K N 2.567 122.940 120.400 -0.045 0.000 2.103 48 K HA -0.130 4.190 4.320 0.000 0.000 0.207 48 K C 0.699 177.248 176.600 -0.086 0.000 1.048 48 K CA 1.459 57.731 56.287 -0.026 0.000 0.930 48 K CB 0.070 32.568 32.500 -0.004 0.000 0.716 48 K HN 0.547 nan 8.250 nan 0.000 0.444 49 K N -1.746 118.551 120.400 -0.172 0.000 2.546 49 K HA 0.540 4.860 4.320 0.000 0.000 0.264 49 K C -1.842 174.459 176.600 -0.498 0.000 0.937 49 K CA -0.953 55.181 56.287 -0.255 0.000 0.833 49 K CB 2.169 34.554 32.500 -0.191 0.000 1.378 49 K HN -0.073 nan 8.250 nan 0.000 0.432 50 A N 1.344 123.919 122.820 -0.408 0.000 2.651 50 A HA 0.415 4.735 4.320 0.000 0.000 0.290 50 A C 0.032 177.686 177.584 0.118 0.000 1.185 50 A CA -0.323 51.480 52.037 -0.391 0.000 0.746 50 A CB 0.694 19.320 19.000 -0.624 0.000 1.213 50 A HN 0.904 nan 8.150 nan 0.000 0.429 51 T N -1.765 112.988 114.554 0.332 0.000 2.986 51 T HA 0.329 4.679 4.350 0.000 0.000 0.264 51 T C 0.253 175.197 174.700 0.408 0.000 0.964 51 T CA 0.585 62.901 62.100 0.361 0.000 0.895 51 T CB -0.144 68.829 68.868 0.176 0.000 1.163 51 T HN 0.777 nan 8.240 nan 0.000 0.517 52 E N 0.509 121.049 120.200 0.567 0.000 2.429 52 E HA 0.469 4.819 4.350 0.000 0.000 0.276 52 E C 0.244 176.976 176.600 0.221 0.000 0.953 52 E CA -0.967 55.564 56.400 0.219 0.000 0.787 52 E CB 1.216 30.903 29.700 -0.022 0.000 1.307 52 E HN 0.005 nan 8.360 nan 0.000 0.458 53 L N 0.931 122.230 121.223 0.126 0.000 2.081 53 L HA -0.264 4.076 4.340 0.000 0.000 0.212 53 L C 2.579 179.462 176.870 0.022 0.000 1.080 53 L CA 2.379 57.316 54.840 0.162 0.000 0.754 53 L CB -0.790 41.299 42.059 0.050 0.000 0.893 53 L HN 0.678 nan 8.230 nan 0.000 0.433 54 K N -0.514 119.753 120.400 -0.221 0.000 2.280 54 K HA -0.208 4.112 4.320 0.000 0.000 0.202 54 K C 1.485 177.834 176.600 -0.419 0.000 1.047 54 K CA 1.656 57.729 56.287 -0.357 0.000 0.942 54 K CB -0.560 31.616 32.500 -0.541 0.000 0.739 54 K HN 0.455 nan 8.250 nan 0.000 0.457 55 H N 0.680 119.596 119.070 -0.257 0.000 2.546 55 H HA 0.090 4.646 4.556 0.000 0.000 0.277 55 H C 1.726 177.049 175.328 -0.008 0.000 1.004 55 H CA 0.420 56.370 56.048 -0.164 0.000 1.231 55 H CB -0.005 29.663 29.762 -0.157 0.000 1.382 55 H HN 0.072 nan 8.280 nan 0.000 0.580 56 L N 0.459 121.708 121.223 0.043 0.000 2.261 56 L HA -0.230 4.111 4.340 0.000 0.000 0.216 56 L C 2.381 179.207 176.870 -0.073 0.000 1.114 56 L CA 0.602 55.386 54.840 -0.093 0.000 0.777 56 L CB -0.234 41.815 42.059 -0.017 0.000 0.910 56 L HN 0.387 nan 8.230 nan 0.000 0.440 57 Q N -0.541 119.306 119.800 0.079 0.000 2.156 57 Q HA -0.313 4.027 4.340 0.000 0.000 0.211 57 Q C 2.430 178.494 176.000 0.107 0.000 0.995 57 Q CA 2.170 58.049 55.803 0.127 0.000 0.877 57 Q CB -0.826 28.077 28.738 0.275 0.000 0.920 57 Q HN 0.585 nan 8.270 nan 0.000 0.416 58 c N -0.144 118.547 118.600 0.152 0.000 2.422 58 c HA -0.133 4.437 4.570 0.000 0.000 0.279 58 c C 2.706 176.945 174.090 0.248 0.000 1.305 58 c CA 0.538 57.005 56.329 0.231 0.000 1.757 58 c CB -1.121 41.565 42.510 0.293 0.000 1.962 58 c HN 0.462 nan 8.230 nan 0.000 0.499 59 L N 1.181 122.249 121.223 -0.257 0.000 2.072 59 L HA -0.021 4.319 4.340 0.000 0.000 0.205 59 L C 2.457 179.232 176.870 -0.158 0.000 1.079 59 L CA 1.883 56.379 54.840 -0.574 0.000 0.752 59 L CB -1.166 39.996 42.059 -1.493 0.000 0.906 59 L HN 0.333 nan 8.230 nan 0.000 0.436 60 E N -0.173 119.957 120.200 -0.118 0.000 2.085 60 E HA -0.263 4.087 4.350 0.000 0.000 0.194 60 E C 1.848 178.475 176.600 0.045 0.000 0.994 60 E CA 1.630 58.015 56.400 -0.026 0.000 0.801 60 E CB 0.024 29.719 29.700 -0.009 0.000 0.743 60 E HN 0.665 nan 8.360 nan 0.000 0.453 61 E N -0.173 120.088 120.200 0.102 0.000 2.347 61 E HA -0.106 4.244 4.350 0.000 0.000 0.196 61 E C 1.196 177.880 176.600 0.139 0.000 1.008 61 E CA 0.422 56.902 56.400 0.134 0.000 0.852 61 E CB 0.195 30.020 29.700 0.209 0.000 0.783 61 E HN 0.137 nan 8.360 nan 0.000 0.505 62 E N 0.182 120.493 120.200 0.185 0.000 2.465 62 E HA 0.075 4.425 4.350 0.000 0.000 0.195 62 E C 1.544 178.237 176.600 0.155 0.000 1.028 62 E CA -0.025 56.485 56.400 0.184 0.000 0.899 62 E CB 0.445 30.320 29.700 0.290 0.000 1.032 62 E HN 0.319 nan 8.360 nan 0.000 0.468 63 L N 0.230 121.519 121.223 0.110 0.000 2.179 63 L HA -0.104 4.237 4.340 0.000 0.000 0.208 63 L C 2.402 179.310 176.870 0.064 0.000 1.096 63 L CA 0.850 55.744 54.840 0.091 0.000 0.779 63 L CB -0.198 41.892 42.059 0.051 0.000 0.922 63 L HN 0.008 nan 8.230 nan 0.000 0.443 64 K N 1.001 121.423 120.400 0.037 0.000 1.985 64 K HA -0.124 4.196 4.320 0.000 0.000 0.210 64 K C -0.591 176.001 176.600 -0.012 0.000 1.047 64 K CA 1.483 57.774 56.287 0.007 0.000 0.932 64 K CB -1.256 31.238 32.500 -0.010 0.000 0.716 64 K HN 0.077 nan 8.250 nan 0.000 0.439 65 P HA -0.181 nan 4.420 nan 0.000 0.215 65 P C 1.491 178.809 177.300 0.030 0.000 1.153 65 P CA 1.032 64.069 63.100 -0.105 0.000 0.853 65 P CB -0.096 31.464 31.700 -0.233 0.000 0.788 66 L N 0.777 122.109 121.223 0.181 0.000 2.043 66 L HA -0.177 4.163 4.340 0.000 0.000 0.212 66 L C 2.506 179.445 176.870 0.115 0.000 1.075 66 L CA 2.034 57.009 54.840 0.226 0.000 0.752 66 L CB -1.502 40.682 42.059 0.209 0.000 0.891 66 L HN -0.044 nan 8.230 nan 0.000 0.432 67 E N -0.659 119.579 120.200 0.063 0.000 2.077 67 E HA -0.249 4.101 4.350 0.000 0.000 0.193 67 E C 2.013 178.614 176.600 0.001 0.000 0.989 67 E CA 1.454 57.873 56.400 0.032 0.000 0.800 67 E CB -0.183 29.528 29.700 0.019 0.000 0.746 67 E HN 0.652 nan 8.360 nan 0.000 0.452 68 E N -0.014 120.163 120.200 -0.039 0.000 2.118 68 E HA -0.189 4.161 4.350 0.000 0.000 0.195 68 E C 2.184 178.714 176.600 -0.117 0.000 0.992 68 E CA 1.177 57.518 56.400 -0.098 0.000 0.804 68 E CB -0.036 29.561 29.700 -0.172 0.000 0.741 68 E HN 0.177 nan 8.360 nan 0.000 0.458 69 V N 1.276 121.141 119.914 -0.081 0.000 2.427 69 V HA -0.211 3.909 4.120 0.000 0.000 0.248 69 V C 2.085 178.197 176.094 0.030 0.000 1.051 69 V CA 1.318 63.601 62.300 -0.029 0.000 1.048 69 V CB -0.168 31.749 31.823 0.156 0.000 0.666 69 V HN 0.258 nan 8.190 nan 0.000 0.456 70 L N 0.034 121.278 121.223 0.035 0.000 2.156 70 L HA -0.085 4.255 4.340 0.000 0.000 0.208 70 L C 2.069 178.955 176.870 0.025 0.000 1.095 70 L CA 1.045 55.908 54.840 0.038 0.000 0.770 70 L CB -0.772 41.315 42.059 0.046 0.000 0.914 70 L HN 0.368 nan 8.230 nan 0.000 0.439 71 N N 0.302 119.008 118.700 0.009 0.000 2.585 71 N HA -0.094 4.646 4.740 0.000 0.000 0.188 71 N C 1.712 177.227 175.510 0.008 0.000 1.102 71 N CA 0.914 53.965 53.050 0.003 0.000 0.920 71 N CB -0.032 38.449 38.487 -0.011 0.000 0.963 71 N HN 0.409 nan 8.380 nan 0.000 0.447 72 L N -0.378 120.857 121.223 0.021 0.000 2.221 72 L HA 0.157 4.497 4.340 0.000 0.000 0.202 72 L C 2.280 179.174 176.870 0.040 0.000 1.074 72 L CA 0.460 55.326 54.840 0.043 0.000 0.795 72 L CB -0.351 41.760 42.059 0.088 0.000 0.960 72 L HN 0.038 nan 8.230 nan 0.000 0.458 73 A N -0.557 122.285 122.820 0.037 0.000 1.933 73 A HA -0.210 4.111 4.320 0.000 0.000 0.218 73 A C 1.433 179.032 177.584 0.024 0.000 1.175 73 A CA 0.476 52.527 52.037 0.023 0.000 0.628 73 A CB -0.551 18.454 19.000 0.009 0.000 0.814 73 A HN 0.426 nan 8.150 nan 0.000 0.444 74 Q N 1.289 121.101 119.800 0.020 0.000 2.841 74 Q HA 0.067 4.408 4.340 0.000 0.000 0.330 74 Q C -0.521 175.471 176.000 -0.013 0.000 1.136 74 Q CA 0.505 56.307 55.803 -0.002 0.000 1.129 74 Q CB -0.123 28.603 28.738 -0.020 0.000 0.992 74 Q HN 0.670 nan 8.270 nan 0.000 0.411 75 S N 2.115 117.813 115.700 -0.002 0.000 2.651 75 S HA 0.347 4.817 4.470 0.000 0.000 0.279 75 S C 0.010 174.614 174.600 0.007 0.000 1.148 75 S CA -1.187 57.017 58.200 0.006 0.000 0.837 75 S CB 1.343 64.568 63.200 0.041 0.000 1.138 75 S HN 0.592 nan 8.310 nan 0.000 0.478 76 K N 0.434 120.845 120.400 0.018 0.000 2.520 76 K HA -0.060 4.260 4.320 0.000 0.000 0.197 76 K C 0.844 177.510 176.600 0.109 0.000 1.043 76 K CA 0.805 57.120 56.287 0.048 0.000 0.944 76 K CB -0.311 32.218 32.500 0.048 0.000 0.770 76 K HN 0.377 nan 8.250 nan 0.000 0.480 77 N N 0.331 119.114 118.700 0.140 0.000 2.220 77 N HA -0.035 4.705 4.740 0.000 0.000 0.193 77 N C 1.443 177.094 175.510 0.236 0.000 1.052 77 N CA 1.068 54.236 53.050 0.198 0.000 0.898 77 N CB -0.512 38.135 38.487 0.266 0.000 1.080 77 N HN 0.009 nan 8.380 nan 0.000 0.467 78 F N 0.869 120.865 119.950 0.076 0.000 2.456 78 F HA 0.054 4.582 4.527 0.000 0.000 0.298 78 F C 1.212 177.101 175.800 0.148 0.000 1.104 78 F CA 0.625 58.677 58.000 0.087 0.000 1.435 78 F CB -0.390 38.649 39.000 0.065 0.000 1.078 78 F HN 0.339 nan 8.300 nan 0.000 0.546 79 H N 0.695 119.870 119.070 0.174 0.000 2.971 79 H HA -0.192 4.364 4.556 0.000 0.000 0.281 79 H C 0.525 175.909 175.328 0.093 0.000 1.131 79 H CA 0.854 56.960 56.048 0.097 0.000 1.166 79 H CB -1.379 28.411 29.762 0.048 0.000 1.311 79 H HN 0.381 nan 8.280 nan 0.000 0.349 80 L N 0.116 121.496 121.223 0.261 0.000 2.388 80 L HA 0.239 4.579 4.340 0.000 0.000 0.252 80 L C 0.993 177.952 176.870 0.149 0.000 1.357 80 L CA 0.028 54.990 54.840 0.203 0.000 1.214 80 L CB -0.120 42.067 42.059 0.213 0.000 1.392 80 L HN 0.124 nan 8.230 nan 0.000 0.432 81 R N 3.795 124.392 120.500 0.163 0.000 2.504 81 R HA -0.027 4.313 4.340 0.000 0.000 0.302 81 R C -1.542 174.805 176.300 0.078 0.000 0.893 81 R CA -0.364 55.803 56.100 0.112 0.000 1.138 81 R CB 0.626 30.997 30.300 0.119 0.000 0.880 81 R HN 0.461 nan 8.270 nan 0.000 0.415 82 P HA 0.032 nan 4.420 nan 0.000 0.220 82 P C 0.417 177.743 177.300 0.042 0.000 1.154 82 P CA 0.751 63.882 63.100 0.051 0.000 0.837 82 P CB 0.163 31.888 31.700 0.040 0.000 0.815 83 R N 0.313 120.835 120.500 0.036 0.000 2.094 83 R HA -0.162 4.178 4.340 0.000 0.000 0.239 83 R C 1.942 178.262 176.300 0.032 0.000 1.137 83 R CA 2.025 58.143 56.100 0.030 0.000 0.943 83 R CB -1.146 29.170 30.300 0.026 0.000 0.850 83 R HN 0.149 nan 8.270 nan 0.000 0.433 84 D N 0.530 120.951 120.400 0.037 0.000 2.116 84 D HA -0.187 4.453 4.640 0.000 0.000 0.193 84 D C 1.733 178.055 176.300 0.038 0.000 0.998 84 D CA 1.040 55.061 54.000 0.036 0.000 0.836 84 D CB -0.207 40.617 40.800 0.039 0.000 0.951 84 D HN 0.026 nan 8.370 nan 0.000 0.449 85 L N 0.069 121.319 121.223 0.045 0.000 2.093 85 L HA -0.077 4.263 4.340 0.000 0.000 0.208 85 L C 1.824 178.720 176.870 0.043 0.000 1.085 85 L CA 1.237 56.106 54.840 0.047 0.000 0.755 85 L CB -0.163 41.931 42.059 0.058 0.000 0.904 85 L HN 0.028 nan 8.230 nan 0.000 0.435 86 I N -0.815 119.780 120.570 0.041 0.000 2.333 86 I HA -0.135 4.036 4.170 0.000 0.000 0.246 86 I C 2.622 178.757 176.117 0.030 0.000 1.106 86 I CA 1.507 62.829 61.300 0.037 0.000 1.411 86 I CB -1.395 36.627 38.000 0.037 0.000 1.082 86 I HN 0.440 nan 8.210 nan 0.000 0.420 87 S N 1.121 116.837 115.700 0.028 0.000 2.423 87 S HA -0.126 4.344 4.470 0.000 0.000 0.231 87 S C 1.693 176.308 174.600 0.025 0.000 1.014 87 S CA 0.956 59.170 58.200 0.023 0.000 0.965 87 S CB -0.449 62.764 63.200 0.021 0.000 0.785 87 S HN 0.375 nan 8.310 nan 0.000 0.495 88 N N 2.087 120.805 118.700 0.030 0.000 2.109 88 N HA 0.144 4.884 4.740 0.000 0.000 0.188 88 N C 1.740 177.270 175.510 0.034 0.000 1.034 88 N CA 1.442 54.513 53.050 0.034 0.000 0.846 88 N CB -0.587 37.923 38.487 0.039 0.000 1.010 88 N HN 0.433 nan 8.380 nan 0.000 0.425 89 I N 1.522 122.111 120.570 0.032 0.000 2.163 89 I HA -0.294 3.876 4.170 0.000 0.000 0.243 89 I C 2.325 178.449 176.117 0.011 0.000 1.085 89 I CA 0.955 62.269 61.300 0.023 0.000 1.347 89 I CB -0.376 37.635 38.000 0.018 0.000 1.044 89 I HN 0.265 nan 8.210 nan 0.000 0.408 90 N N 1.069 119.776 118.700 0.011 0.000 2.037 90 N HA -0.217 4.523 4.740 0.000 0.000 0.196 90 N C 2.029 177.543 175.510 0.007 0.000 1.034 90 N CA 2.738 55.792 53.050 0.006 0.000 0.861 90 N CB -0.009 38.485 38.487 0.012 0.000 1.039 90 N HN 0.309 nan 8.380 nan 0.000 0.427 91 V N -0.788 119.135 119.914 0.014 0.000 2.490 91 V HA -0.138 3.982 4.120 0.000 0.000 0.250 91 V C 2.322 178.424 176.094 0.012 0.000 1.061 91 V CA 1.318 63.626 62.300 0.013 0.000 1.064 91 V CB -0.764 31.069 31.823 0.016 0.000 0.670 91 V HN 0.237 nan 8.190 nan 0.000 0.461 92 I N 0.106 120.686 120.570 0.016 0.000 2.202 92 I HA -0.140 4.030 4.170 0.000 0.000 0.242 92 I C 2.609 178.732 176.117 0.010 0.000 1.091 92 I CA 1.506 62.815 61.300 0.016 0.000 1.368 92 I CB -0.397 37.621 38.000 0.030 0.000 1.058 92 I HN 0.180 nan 8.210 nan 0.000 0.410 93 V N 1.273 121.190 119.914 0.004 0.000 2.287 93 V HA -0.299 3.822 4.120 0.000 0.000 0.248 93 V C 2.435 178.531 176.094 0.002 0.000 1.053 93 V CA 1.821 64.119 62.300 -0.004 0.000 1.027 93 V CB -0.585 31.216 31.823 -0.038 0.000 0.646 93 V HN 0.379 nan 8.190 nan 0.000 0.447 94 L N -0.570 120.655 121.223 0.003 0.000 2.127 94 L HA -0.195 4.145 4.340 0.000 0.000 0.211 94 L C 2.650 179.524 176.870 0.007 0.000 1.089 94 L CA 1.536 56.380 54.840 0.007 0.000 0.757 94 L CB -0.534 41.530 42.059 0.008 0.000 0.899 94 L HN 0.414 nan 8.230 nan 0.000 0.434 95 E N -0.061 120.142 120.200 0.004 0.000 2.076 95 E HA -0.113 4.237 4.350 0.000 0.000 0.190 95 E C 2.375 178.976 176.600 0.002 0.000 0.979 95 E CA 0.694 57.094 56.400 0.001 0.000 0.807 95 E CB 0.042 29.739 29.700 -0.005 0.000 0.761 95 E HN 0.457 nan 8.360 nan 0.000 0.454 96 L N 1.359 122.587 121.223 0.008 0.000 1.970 96 L HA -0.257 4.083 4.340 0.000 0.000 0.212 96 L C 2.721 179.603 176.870 0.020 0.000 1.071 96 L CA 1.979 56.830 54.840 0.017 0.000 0.751 96 L CB -0.565 41.518 42.059 0.040 0.000 0.889 96 L HN 0.112 nan 8.230 nan 0.000 0.432 97 K N 0.085 120.500 120.400 0.024 0.000 2.209 97 K HA 0.024 4.344 4.320 0.000 0.000 0.204 97 K C 1.079 177.678 176.600 -0.001 0.000 1.048 97 K CA 0.936 57.230 56.287 0.012 0.000 0.940 97 K CB -0.300 32.209 32.500 0.016 0.000 0.729 97 K HN 0.380 nan 8.250 nan 0.000 0.451 98 G N 0.284 109.087 108.800 0.004 0.000 2.615 98 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 98 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 98 G C 0.545 175.447 174.900 0.005 0.000 1.339 98 G CA 0.243 45.343 45.100 -0.000 0.000 0.884 98 G HN 0.467 nan 8.290 nan 0.000 0.559 99 S N -0.782 114.919 115.700 0.002 0.000 2.470 99 S HA 0.130 4.600 4.470 0.000 0.000 0.225 99 S C 1.692 176.298 174.600 0.011 0.000 1.006 99 S CA 1.585 59.788 58.200 0.006 0.000 0.934 99 S CB 0.160 63.361 63.200 0.003 0.000 0.778 99 S HN 0.694 nan 8.310 nan 0.000 0.517 100 E N 1.232 121.439 120.200 0.012 0.000 2.047 100 E HA -0.048 4.302 4.350 0.000 0.000 0.191 100 E C -0.059 176.561 176.600 0.033 0.000 0.987 100 E CA 1.221 57.633 56.400 0.020 0.000 0.799 100 E CB -0.272 29.439 29.700 0.019 0.000 0.752 100 E HN 0.589 nan 8.360 nan 0.000 0.449 101 T N 0.155 114.735 114.554 0.044 0.000 3.946 101 T HA -0.159 4.191 4.350 0.000 0.000 0.356 101 T C 0.502 175.242 174.700 0.067 0.000 0.758 101 T CA 0.957 63.091 62.100 0.057 0.000 1.911 101 T CB -1.858 67.033 68.868 0.038 0.000 1.835 101 T HN 0.193 nan 8.240 nan 0.000 0.807 102 T N -0.913 113.696 114.554 0.092 0.000 3.023 102 T HA 0.299 4.649 4.350 0.000 0.000 0.253 102 T C 0.237 175.011 174.700 0.124 0.000 1.038 102 T CA -0.374 61.778 62.100 0.087 0.000 0.962 102 T CB 0.145 69.058 68.868 0.075 0.000 1.018 102 T HN 0.496 nan 8.240 nan 0.000 0.521 103 F N 3.868 123.817 119.950 -0.002 0.000 2.404 103 F HA 0.466 4.993 4.527 0.000 0.000 0.359 103 F C 0.137 175.942 175.800 0.008 0.000 1.134 103 F CA -1.506 56.495 58.000 0.000 0.000 1.160 103 F CB 0.074 39.068 39.000 -0.011 0.000 1.186 103 F HN -0.011 nan 8.300 nan 0.000 0.526 104 M N 7.017 126.271 119.600 -0.576 0.000 2.156 104 M HA 0.142 4.623 4.480 0.000 0.000 0.345 104 M C -0.017 175.771 176.300 -0.854 0.000 1.398 104 M CA -0.173 54.827 55.300 -0.499 0.000 1.148 104 M CB 0.225 32.646 32.600 -0.298 0.000 1.663 104 M HN 0.509 nan 8.290 nan 0.000 0.464 105 c N 3.745 122.023 118.600 -0.538 0.000 2.676 105 c HA 0.114 4.685 4.570 0.000 0.000 0.416 105 c C 0.706 174.570 174.090 -0.378 0.000 1.299 105 c CA 0.053 56.114 56.329 -0.446 0.000 2.048 105 c CB -0.167 42.172 42.510 -0.286 0.000 2.713 105 c HN 0.729 nan 8.230 nan 0.000 0.624 106 E N 1.901 121.926 120.200 -0.291 0.000 2.191 106 E HA 0.430 4.781 4.350 0.000 0.000 0.274 106 E C -1.549 174.898 176.600 -0.254 0.000 0.948 106 E CA -0.289 56.007 56.400 -0.174 0.000 0.802 106 E CB 1.570 31.238 29.700 -0.052 0.000 1.137 106 E HN 0.614 nan 8.360 nan 0.000 0.397 107 Y N 0.147 120.478 120.300 0.051 0.000 2.509 107 Y HA 0.485 5.035 4.550 0.000 0.000 0.341 107 Y C 0.366 176.317 175.900 0.084 0.000 1.038 107 Y CA -0.792 57.362 58.100 0.090 0.000 1.089 107 Y CB 1.732 40.245 38.460 0.089 0.000 1.241 107 Y HN 0.574 nan 8.280 nan 0.000 0.468 108 A N 1.090 124.084 122.820 0.290 0.000 2.287 108 A HA 0.166 4.486 4.320 0.000 0.000 0.273 108 A C 1.023 178.720 177.584 0.189 0.000 1.091 108 A CA -0.204 51.940 52.037 0.179 0.000 0.817 108 A CB 0.249 19.328 19.000 0.132 0.000 1.069 108 A HN 0.896 nan 8.150 nan 0.000 0.492 109 D N 0.140 120.614 120.400 0.123 0.000 2.078 109 D HA -0.079 4.561 4.640 0.000 0.000 0.193 109 D C 0.216 176.581 176.300 0.109 0.000 0.990 109 D CA 1.296 55.361 54.000 0.107 0.000 0.827 109 D CB -0.063 40.778 40.800 0.068 0.000 0.975 109 D HN 0.722 nan 8.370 nan 0.000 0.451 110 E N 0.317 120.564 120.200 0.078 0.000 2.373 110 E HA 0.190 4.541 4.350 0.000 0.000 0.267 110 E C 0.325 176.945 176.600 0.033 0.000 1.032 110 E CA -0.115 56.313 56.400 0.047 0.000 0.889 110 E CB 0.927 30.646 29.700 0.032 0.000 0.984 110 E HN 0.180 nan 8.360 nan 0.000 0.425 111 T N -0.823 113.704 114.554 -0.044 0.000 2.824 111 T HA 0.719 5.069 4.350 0.000 0.000 0.277 111 T C -0.068 174.606 174.700 -0.042 0.000 0.975 111 T CA -0.873 61.136 62.100 -0.152 0.000 0.966 111 T CB 1.281 69.961 68.868 -0.313 0.000 1.054 111 T HN 0.498 nan 8.240 nan 0.000 0.533 112 A N 1.041 123.858 122.820 -0.005 0.000 2.515 112 A HA 0.726 5.046 4.320 0.000 0.000 0.298 112 A C 0.341 178.014 177.584 0.149 0.000 1.059 112 A CA -0.728 51.357 52.037 0.081 0.000 0.698 112 A CB 1.099 20.180 19.000 0.134 0.000 1.289 112 A HN 1.271 nan 8.150 nan 0.000 0.404 113 T N -0.279 114.349 114.554 0.124 0.000 2.856 113 T HA 0.283 4.633 4.350 0.000 0.000 0.306 113 T C 1.342 176.124 174.700 0.135 0.000 1.062 113 T CA 0.216 62.412 62.100 0.160 0.000 1.083 113 T CB 0.291 69.211 68.868 0.087 0.000 0.984 113 T HN 0.781 nan 8.240 nan 0.000 0.542 114 I N 1.444 122.071 120.570 0.095 0.000 2.315 114 I HA -0.188 3.982 4.170 0.000 0.000 0.251 114 I C 2.026 178.128 176.117 -0.024 0.000 1.125 114 I CA 1.448 62.622 61.300 -0.210 0.000 1.392 114 I CB -0.161 37.759 38.000 -0.133 0.000 1.065 114 I HN 0.623 nan 8.210 nan 0.000 0.424 115 V N 1.050 120.982 119.914 0.029 0.000 2.283 115 V HA -0.265 3.856 4.120 0.000 0.000 0.243 115 V C 2.243 178.361 176.094 0.039 0.000 1.039 115 V CA 2.153 64.470 62.300 0.029 0.000 1.016 115 V CB -0.768 31.069 31.823 0.023 0.000 0.650 115 V HN 0.448 nan 8.190 nan 0.000 0.449 116 E N -0.218 120.014 120.200 0.052 0.000 2.097 116 E HA -0.294 4.057 4.350 0.000 0.000 0.196 116 E C 2.017 178.658 176.600 0.070 0.000 1.000 116 E CA 1.883 58.313 56.400 0.049 0.000 0.804 116 E CB -0.352 29.383 29.700 0.059 0.000 0.740 116 E HN 0.614 nan 8.360 nan 0.000 0.454 117 F N 1.553 121.474 119.950 -0.049 0.000 2.051 117 F HA -0.178 4.350 4.527 0.000 0.000 0.296 117 F C 1.969 177.801 175.800 0.054 0.000 1.122 117 F CA 1.443 59.430 58.000 -0.022 0.000 1.201 117 F CB -0.263 38.636 39.000 -0.168 0.000 0.978 117 F HN -0.106 nan 8.300 nan 0.000 0.472 118 L N 0.139 121.318 121.223 -0.073 0.000 2.083 118 L HA -0.254 4.086 4.340 0.000 0.000 0.209 118 L C 2.113 178.937 176.870 -0.076 0.000 1.083 118 L CA 1.868 56.636 54.840 -0.120 0.000 0.752 118 L CB -1.013 41.044 42.059 -0.003 0.000 0.899 118 L HN 0.272 nan 8.230 nan 0.000 0.433 119 N N -0.363 118.306 118.700 -0.051 0.000 2.120 119 N HA -0.227 4.513 4.740 0.000 0.000 0.188 119 N C 1.933 177.394 175.510 -0.082 0.000 1.024 119 N CA 0.818 53.843 53.050 -0.042 0.000 0.852 119 N CB -0.006 38.466 38.487 -0.025 0.000 1.003 119 N HN 0.115 nan 8.380 nan 0.000 0.424 120 R N 0.361 120.760 120.500 -0.168 0.000 2.070 120 R HA -0.109 4.231 4.340 0.000 0.000 0.233 120 R C 1.439 177.531 176.300 -0.346 0.000 1.137 120 R CA 1.673 57.592 56.100 -0.303 0.000 0.945 120 R CB -0.681 29.355 30.300 -0.440 0.000 0.845 120 R HN 0.362 nan 8.270 nan 0.000 0.430 121 W N -0.107 121.085 121.300 -0.181 0.000 2.418 121 W HA 0.070 4.730 4.660 0.001 0.000 0.292 121 W C 2.001 178.543 176.519 0.038 0.000 1.213 121 W CA 0.461 57.756 57.345 -0.084 0.000 1.283 121 W CB -0.186 29.116 29.460 -0.262 0.000 1.119 121 W HN 0.065 nan 8.180 nan 0.000 0.542 122 I N 0.011 120.679 120.570 0.164 0.000 2.151 122 I HA -0.369 3.801 4.170 0.000 0.000 0.243 122 I C 2.310 178.476 176.117 0.081 0.000 1.080 122 I CA 1.759 63.121 61.300 0.104 0.000 1.339 122 I CB -0.883 37.146 38.000 0.049 0.000 1.039 122 I HN -0.090 nan 8.210 nan 0.000 0.409 123 T N 0.731 115.310 114.554 0.043 0.000 2.746 123 T HA -0.214 4.137 4.350 0.000 0.000 0.267 123 T C 1.632 176.363 174.700 0.053 0.000 1.039 123 T CA 1.421 63.532 62.100 0.018 0.000 1.142 123 T CB -0.446 68.410 68.868 -0.020 0.000 0.866 123 T HN 0.274 nan 8.240 nan 0.000 0.444 124 F N 2.611 122.526 119.950 -0.058 0.000 2.043 124 F HA -0.151 4.377 4.527 0.000 0.000 0.297 124 F C 2.485 178.320 175.800 0.059 0.000 1.121 124 F CA 1.284 59.280 58.000 -0.007 0.000 1.199 124 F CB -1.028 38.011 39.000 0.066 0.000 0.968 124 F HN 0.153 nan 8.300 nan 0.000 0.478 125 A N -0.093 122.699 122.820 -0.047 0.000 1.908 125 A HA -0.253 4.067 4.320 0.000 0.000 0.218 125 A C 2.139 179.635 177.584 -0.146 0.000 1.181 125 A CA 1.918 53.861 52.037 -0.157 0.000 0.627 125 A CB -0.976 18.048 19.000 0.040 0.000 0.818 125 A HN 0.670 nan 8.150 nan 0.000 0.445 126 Q N -0.861 118.897 119.800 -0.070 0.000 2.170 126 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 126 Q C 2.398 178.347 176.000 -0.086 0.000 0.976 126 Q CA 1.380 57.148 55.803 -0.057 0.000 0.858 126 Q CB -0.229 28.494 28.738 -0.025 0.000 0.907 126 Q HN 0.658 nan 8.270 nan 0.000 0.433 127 S N 0.416 116.046 115.700 -0.116 0.000 2.356 127 S HA -0.125 4.346 4.470 0.000 0.000 0.223 127 S C 1.891 176.398 174.600 -0.156 0.000 1.032 127 S CA 0.905 59.034 58.200 -0.119 0.000 1.005 127 S CB -0.056 63.080 63.200 -0.107 0.000 0.867 127 S HN 0.268 nan 8.310 nan 0.000 0.449 128 I N 1.408 121.815 120.570 -0.270 0.000 2.202 128 I HA -0.121 4.050 4.170 0.000 0.000 0.242 128 I C 2.302 178.332 176.117 -0.145 0.000 1.091 128 I CA 1.169 62.325 61.300 -0.240 0.000 1.368 128 I CB -1.283 36.500 38.000 -0.362 0.000 1.058 128 I HN 0.339 nan 8.210 nan 0.000 0.410 129 I N 1.581 122.072 120.570 -0.132 0.000 2.151 129 I HA -0.344 3.826 4.170 0.000 0.000 0.243 129 I C 2.757 178.838 176.117 -0.059 0.000 1.080 129 I CA 2.076 63.328 61.300 -0.080 0.000 1.339 129 I CB -0.360 37.605 38.000 -0.059 0.000 1.039 129 I HN 0.303 nan 8.210 nan 0.000 0.409 130 S N -0.437 115.229 115.700 -0.057 0.000 2.469 130 S HA -0.153 4.318 4.470 0.000 0.000 0.238 130 S C 1.860 176.438 174.600 -0.037 0.000 0.998 130 S CA 1.346 59.522 58.200 -0.040 0.000 0.957 130 S CB -0.980 62.199 63.200 -0.036 0.000 0.764 130 S HN 0.630 nan 8.310 nan 0.000 0.514 131 T N -1.245 113.281 114.554 -0.046 0.000 3.057 131 T HA 0.290 4.641 4.350 0.000 0.000 0.254 131 T C 1.443 176.122 174.700 -0.035 0.000 1.094 131 T CA 0.043 62.120 62.100 -0.038 0.000 1.088 131 T CB -0.346 68.498 68.868 -0.042 0.000 0.934 131 T HN 0.244 nan 8.240 nan 0.000 0.497 132 L N 1.399 122.598 121.223 -0.040 0.000 2.270 132 L HA 0.323 4.664 4.340 0.000 0.000 0.210 132 L C 0.912 177.766 176.870 -0.027 0.000 1.104 132 L CA 0.980 55.798 54.840 -0.035 0.000 0.804 132 L CB -0.137 41.897 42.059 -0.042 0.000 0.937 132 L HN 0.358 nan 8.230 nan 0.000 0.450 133 T N 0.000 114.539 114.554 -0.024 0.000 3.816 133 T HA 0.000 4.350 4.350 0.000 0.000 0.228 133 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 133 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658