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 3lg4_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH YKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IIGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.769 174.700 0.115 0.000 1.109 1 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1 T CB 0.000 68.806 68.868 -0.104 0.000 0.612 2 L N 1.517 122.771 121.223 0.051 0.000 2.372 2 L HA 0.788 5.128 4.340 -0.000 0.000 0.274 2 L C -0.778 176.120 176.870 0.047 0.000 0.988 2 L CA 0.048 54.885 54.840 -0.005 0.000 0.833 2 L CB 1.738 43.774 42.059 -0.038 0.000 1.236 2 L HN 0.937 nan 8.230 nan 0.000 0.410 3 S N 4.720 120.394 115.700 -0.043 0.000 2.536 3 S HA 0.637 5.107 4.470 -0.000 0.000 0.298 3 S C -0.385 174.341 174.600 0.210 0.000 1.083 3 S CA -0.528 57.743 58.200 0.118 0.000 0.995 3 S CB 1.732 65.017 63.200 0.141 0.000 1.058 3 S HN 0.494 nan 8.310 nan 0.000 0.488 4 I N 2.463 123.211 120.570 0.296 0.000 2.396 4 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 4 I C -1.011 175.353 176.117 0.411 0.000 0.999 4 I CA -0.557 60.965 61.300 0.371 0.000 1.310 4 I CB 1.181 39.374 38.000 0.322 0.000 1.404 4 I HN 0.369 nan 8.210 nan 0.000 0.496 5 L N 8.784 130.281 121.223 0.458 0.000 2.377 5 L HA 0.651 4.991 4.340 -0.000 0.000 0.270 5 L C -1.299 175.761 176.870 0.317 0.000 0.991 5 L CA -0.252 54.807 54.840 0.366 0.000 0.851 5 L CB 1.431 43.680 42.059 0.317 0.000 1.218 5 L HN 0.372 nan 8.230 nan 0.000 0.420 6 V N 4.057 124.019 119.914 0.080 0.000 3.049 6 V HA 0.950 5.070 4.120 -0.000 0.000 0.309 6 V C -1.132 174.900 176.094 -0.103 0.000 1.148 6 V CA 0.036 62.284 62.300 -0.088 0.000 0.990 6 V CB 2.346 33.750 31.823 -0.698 0.000 1.039 6 V HN 0.946 nan 8.190 nan 0.000 0.430 7 A N 3.795 126.607 122.820 -0.013 0.000 2.311 7 A HA 0.888 5.208 4.320 -0.000 0.000 0.306 7 A C -0.964 176.699 177.584 0.132 0.000 1.189 7 A CA -0.244 51.801 52.037 0.012 0.000 0.791 7 A CB 0.414 19.531 19.000 0.195 0.000 1.172 7 A HN 1.628 nan 8.150 nan 0.000 0.481 8 H N 0.370 119.388 119.070 -0.088 0.000 2.821 8 H HA 0.728 5.283 4.556 -0.000 0.000 0.373 8 H C -0.420 174.790 175.328 -0.196 0.000 1.165 8 H CA -0.663 55.367 56.048 -0.030 0.000 1.154 8 H CB 1.073 30.815 29.762 -0.034 0.000 1.765 8 H HN 0.498 nan 8.280 nan 0.000 0.549 9 D N 1.716 122.140 120.400 0.040 0.000 2.425 9 D HA -0.013 4.627 4.640 -0.000 0.000 0.274 9 D C 1.200 177.618 176.300 0.196 0.000 1.242 9 D CA -0.624 53.358 54.000 -0.031 0.000 1.060 9 D CB 0.446 41.290 40.800 0.073 0.000 1.112 9 D HN 0.605 nan 8.370 nan 0.000 0.561 10 L N -1.611 119.689 121.223 0.129 0.000 2.265 10 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 10 L C 1.438 178.401 176.870 0.154 0.000 1.117 10 L CA 1.225 56.143 54.840 0.129 0.000 0.782 10 L CB -0.538 41.563 42.059 0.071 0.000 0.914 10 L HN 0.351 nan 8.230 nan 0.000 0.441 11 Q N -0.558 119.355 119.800 0.188 0.000 2.186 11 Q HA 0.239 4.579 4.340 -0.000 0.000 0.241 11 Q C -0.131 176.051 176.000 0.304 0.000 0.849 11 Q CA -0.243 55.698 55.803 0.229 0.000 1.053 11 Q CB 0.665 29.570 28.738 0.277 0.000 1.146 11 Q HN 0.126 nan 8.270 nan 0.000 0.475 12 R N -0.744 119.871 120.500 0.193 0.000 3.758 12 R HA -0.160 4.180 4.340 -0.000 0.000 0.299 12 R C -0.681 175.701 176.300 0.136 0.000 1.182 12 R CA 0.281 56.419 56.100 0.063 0.000 0.809 12 R CB -2.265 28.046 30.300 0.020 0.000 1.249 12 R HN 0.120 nan 8.270 nan 0.000 0.497 13 V N 1.696 121.600 119.914 -0.017 0.000 2.637 13 V HA 0.053 4.173 4.120 -0.000 0.000 0.296 13 V C 1.790 177.933 176.094 0.081 0.000 1.046 13 V CA 0.976 63.061 62.300 -0.359 0.000 1.066 13 V CB 1.080 32.783 31.823 -0.200 0.000 0.968 13 V HN 0.385 nan 8.190 nan 0.000 0.483 14 I N 1.380 121.940 120.570 -0.016 0.000 4.433 14 I HA 0.675 4.845 4.170 -0.000 0.000 0.322 14 I C 0.765 176.792 176.117 -0.151 0.000 1.284 14 I CA 0.285 61.643 61.300 0.096 0.000 1.269 14 I CB 0.858 38.975 38.000 0.196 0.000 1.219 14 I HN 0.626 nan 8.210 nan 0.000 0.436 15 G N 0.975 109.693 108.800 -0.138 0.000 2.704 15 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 15 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 15 G C -2.202 172.703 174.900 0.008 0.000 1.421 15 G CA -0.481 44.529 45.100 -0.150 0.000 0.870 15 G HN 0.115 nan 8.290 nan 0.000 0.492 16 F N 0.597 120.448 119.950 -0.166 0.000 2.579 16 F HA 0.499 5.027 4.527 0.001 0.000 0.325 16 F C 0.460 176.216 175.800 -0.073 0.000 1.162 16 F CA -0.437 57.512 58.000 -0.086 0.000 0.946 16 F CB 1.631 40.598 39.000 -0.055 0.000 1.211 16 F HN 0.750 nan 8.300 nan 0.000 0.447 17 E N 4.993 124.832 120.200 -0.601 0.000 2.297 17 E HA -0.367 3.983 4.350 -0.000 0.000 0.228 17 E C 0.198 176.639 176.600 -0.266 0.000 1.213 17 E CA 0.914 57.012 56.400 -0.504 0.000 0.712 17 E CB -1.046 28.232 29.700 -0.703 0.000 1.202 17 E HN 0.845 nan 8.360 nan 0.000 0.376 18 N N -1.327 117.265 118.700 -0.179 0.000 2.909 18 N HA -0.182 4.558 4.740 -0.000 0.000 0.242 18 N C -0.406 175.019 175.510 -0.142 0.000 0.975 18 N CA 1.700 54.670 53.050 -0.133 0.000 0.921 18 N CB -0.373 38.042 38.487 -0.120 0.000 1.112 18 N HN 0.374 nan 8.380 nan 0.000 0.581 19 Q N 0.026 119.731 119.800 -0.159 0.000 2.416 19 Q HA 0.637 4.977 4.340 -0.000 0.000 0.279 19 Q C 0.011 175.854 176.000 -0.262 0.000 1.101 19 Q CA -0.567 55.124 55.803 -0.187 0.000 0.830 19 Q CB 1.412 30.051 28.738 -0.165 0.000 1.402 19 Q HN 0.154 nan 8.270 nan 0.000 0.445 20 L N 2.561 123.549 121.223 -0.391 0.000 2.462 20 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 20 L C -1.523 174.929 176.870 -0.697 0.000 1.166 20 L CA -1.223 53.162 54.840 -0.758 0.000 0.880 20 L CB 0.039 41.554 42.059 -0.906 0.000 1.142 20 L HN 0.493 nan 8.230 nan 0.000 0.473 21 P HA -0.121 nan 4.420 nan 0.000 0.220 21 P C -0.454 176.740 177.300 -0.176 0.000 1.148 21 P CA 1.041 63.971 63.100 -0.284 0.000 0.803 21 P CB 0.094 31.725 31.700 -0.114 0.000 0.782 22 W N -1.602 119.515 121.300 -0.306 0.000 2.703 22 W HA 0.616 5.276 4.660 0.000 0.000 0.359 22 W C -0.362 176.128 176.519 -0.049 0.000 1.168 22 W CA -0.960 56.231 57.345 -0.256 0.000 1.177 22 W CB 0.283 29.363 29.460 -0.633 0.000 1.434 22 W HN -0.225 nan 8.180 nan 0.000 0.618 23 H N 1.425 120.595 119.070 0.166 0.000 2.840 23 H HA 0.514 5.070 4.556 -0.000 0.000 0.340 23 H C -2.013 173.385 175.328 0.116 0.000 1.004 23 H CA -0.852 55.251 56.048 0.091 0.000 1.288 23 H CB 1.923 31.699 29.762 0.022 0.000 1.607 23 H HN 0.568 nan 8.280 nan 0.000 0.522 24 L N 8.861 129.904 121.223 -0.298 0.000 2.529 24 L HA 0.321 4.661 4.340 -0.000 0.000 0.258 24 L C -2.194 174.474 176.870 -0.337 0.000 1.032 24 L CA -1.711 52.953 54.840 -0.294 0.000 0.899 24 L CB 1.602 43.511 42.059 -0.249 0.000 1.174 24 L HN 0.485 nan 8.230 nan 0.000 0.458 25 P HA -0.154 nan 4.420 nan 0.000 0.218 25 P C 0.829 178.098 177.300 -0.051 0.000 1.154 25 P CA 1.371 64.355 63.100 -0.193 0.000 0.872 25 P CB 0.279 31.911 31.700 -0.112 0.000 0.790 26 N N -0.977 117.705 118.700 -0.030 0.000 2.244 26 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 26 N C 1.521 177.165 175.510 0.224 0.000 1.016 26 N CA 0.989 54.107 53.050 0.114 0.000 0.866 26 N CB -1.006 37.610 38.487 0.215 0.000 0.980 26 N HN 0.282 nan 8.380 nan 0.000 0.430 27 D N 1.044 121.509 120.400 0.109 0.000 2.084 27 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 27 D C 2.036 178.466 176.300 0.216 0.000 0.985 27 D CA 0.672 54.809 54.000 0.228 0.000 0.826 27 D CB 0.006 40.846 40.800 0.065 0.000 0.978 27 D HN 0.156 nan 8.370 nan 0.000 0.456 28 L N 0.722 122.011 121.223 0.110 0.000 2.012 28 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 28 L C 2.917 179.908 176.870 0.201 0.000 1.073 28 L CA 1.406 56.341 54.840 0.159 0.000 0.748 28 L CB -0.545 41.562 42.059 0.079 0.000 0.891 28 L HN 0.051 nan 8.230 nan 0.000 0.431 29 K N -0.668 119.803 120.400 0.118 0.000 2.032 29 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 29 K C 2.214 178.831 176.600 0.029 0.000 1.048 29 K CA 1.942 58.269 56.287 0.066 0.000 0.927 29 K CB -0.156 32.377 32.500 0.055 0.000 0.712 29 K HN 0.304 nan 8.250 nan 0.000 0.441 30 H N -0.833 118.202 119.070 -0.057 0.000 2.321 30 H HA -0.194 4.362 4.556 0.001 0.000 0.300 30 H C 1.977 177.222 175.328 -0.138 0.000 1.087 30 H CA 2.341 58.263 56.048 -0.211 0.000 1.319 30 H CB -0.396 29.082 29.762 -0.473 0.000 1.379 30 H HN 0.351 nan 8.280 nan 0.000 0.501 31 Y N 1.398 121.681 120.300 -0.029 0.000 2.081 31 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 31 Y C 2.248 178.032 175.900 -0.192 0.000 1.163 31 Y CA 1.915 59.955 58.100 -0.101 0.000 1.135 31 Y CB -0.265 38.186 38.460 -0.014 0.000 0.970 31 Y HN -0.007 nan 8.280 nan 0.000 0.498 32 K N 0.933 121.194 120.400 -0.231 0.000 2.034 32 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 32 K C 2.171 178.568 176.600 -0.339 0.000 1.051 32 K CA 1.734 57.834 56.287 -0.312 0.000 0.931 32 K CB -0.603 31.837 32.500 -0.101 0.000 0.715 32 K HN 0.306 nan 8.250 nan 0.000 0.446 33 K N 0.859 121.085 120.400 -0.290 0.000 1.987 33 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 33 K C 2.233 178.643 176.600 -0.316 0.000 1.051 33 K CA 1.437 57.557 56.287 -0.278 0.000 0.942 33 K CB -0.413 31.902 32.500 -0.309 0.000 0.722 33 K HN -0.005 nan 8.250 nan 0.000 0.444 34 L N 1.205 122.155 121.223 -0.454 0.000 2.131 34 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 34 L C 2.374 178.912 176.870 -0.554 0.000 1.092 34 L CA 1.384 55.921 54.840 -0.506 0.000 0.759 34 L CB -0.627 41.007 42.059 -0.709 0.000 0.903 34 L HN 0.105 nan 8.230 nan 0.000 0.435 35 S N -1.827 113.488 115.700 -0.642 0.000 2.402 35 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 35 S C 0.946 175.466 174.600 -0.134 0.000 1.021 35 S CA 0.623 58.469 58.200 -0.589 0.000 0.974 35 S CB -0.671 62.120 63.200 -0.681 0.000 0.800 35 S HN 0.463 nan 8.310 nan 0.000 0.484 36 T N 2.259 116.742 114.554 -0.118 0.000 2.866 36 T HA 0.370 4.720 4.350 -0.000 0.000 0.293 36 T C 1.236 175.915 174.700 -0.035 0.000 1.005 36 T CA 0.781 62.842 62.100 -0.066 0.000 1.162 36 T CB 0.146 68.962 68.868 -0.087 0.000 0.968 36 T HN 0.605 nan 8.240 nan 0.000 0.530 37 G N 2.372 111.087 108.800 -0.142 0.000 2.160 37 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 37 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 37 G C -0.161 174.393 174.900 -0.576 0.000 1.022 37 G CA 0.305 45.210 45.100 -0.325 0.000 0.741 37 G HN 0.963 nan 8.290 nan 0.000 0.508 38 H N -1.486 117.602 119.070 0.030 0.000 2.959 38 H HA 0.727 5.283 4.556 0.001 0.000 0.296 38 H C -0.091 175.280 175.328 0.072 0.000 1.421 38 H CA -0.151 55.954 56.048 0.096 0.000 1.206 38 H CB 0.972 30.884 29.762 0.251 0.000 1.891 38 H HN 0.145 nan 8.280 nan 0.000 0.573 39 T N 2.216 116.915 114.554 0.241 0.000 2.875 39 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 39 T C -0.476 174.327 174.700 0.172 0.000 0.995 39 T CA -0.759 61.422 62.100 0.136 0.000 1.060 39 T CB 0.300 69.216 68.868 0.081 0.000 0.967 39 T HN 0.205 nan 8.240 nan 0.000 0.476 40 L N 2.422 123.707 121.223 0.102 0.000 2.381 40 L HA 0.716 5.056 4.340 -0.000 0.000 0.274 40 L C -0.775 176.129 176.870 0.057 0.000 0.988 40 L CA -1.252 53.650 54.840 0.102 0.000 0.824 40 L CB 1.766 43.859 42.059 0.057 0.000 1.263 40 L HN 0.321 nan 8.230 nan 0.000 0.410 41 V N 4.245 124.194 119.914 0.058 0.000 2.513 41 V HA 0.643 4.763 4.120 -0.000 0.000 0.299 41 V C 0.084 176.173 176.094 -0.007 0.000 1.035 41 V CA -0.472 61.836 62.300 0.013 0.000 0.889 41 V CB 1.754 33.585 31.823 0.012 0.000 0.988 41 V HN 0.870 nan 8.190 nan 0.000 0.440 42 M N 2.765 122.345 119.600 -0.033 0.000 2.569 42 M HA 0.811 5.291 4.480 -0.000 0.000 0.279 42 M C -0.102 176.164 176.300 -0.056 0.000 1.253 42 M CA -0.534 54.739 55.300 -0.046 0.000 0.867 42 M CB 2.176 34.781 32.600 0.008 0.000 1.727 42 M HN 0.642 nan 8.290 nan 0.000 0.467 43 G N 1.059 109.823 108.800 -0.061 0.000 2.503 43 G HA2 0.278 4.238 3.960 -0.000 0.000 0.257 43 G HA3 0.278 4.238 3.960 -0.000 0.000 0.257 43 G C 0.372 175.271 174.900 -0.000 0.000 1.214 43 G CA -0.507 44.569 45.100 -0.041 0.000 0.839 43 G HN 1.038 nan 8.290 nan 0.000 0.559 44 R N 0.798 121.300 120.500 0.003 0.000 2.103 44 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 44 R C 2.051 178.397 176.300 0.076 0.000 1.142 44 R CA 1.812 57.939 56.100 0.045 0.000 0.960 44 R CB -0.190 30.125 30.300 0.026 0.000 0.858 44 R HN 0.582 nan 8.270 nan 0.000 0.439 45 K N -0.865 119.553 120.400 0.029 0.000 2.365 45 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 45 K C 1.790 178.380 176.600 -0.017 0.000 1.045 45 K CA 1.451 57.739 56.287 0.003 0.000 0.962 45 K CB 0.185 32.686 32.500 0.001 0.000 0.759 45 K HN 0.231 nan 8.250 nan 0.000 0.469 46 T N 0.831 115.388 114.554 0.005 0.000 2.852 46 T HA -0.072 4.278 4.350 -0.000 0.000 0.256 46 T C 1.405 176.110 174.700 0.009 0.000 1.038 46 T CA 0.677 62.774 62.100 -0.005 0.000 1.141 46 T CB -0.271 68.596 68.868 -0.002 0.000 0.869 46 T HN 0.261 nan 8.240 nan 0.000 0.439 47 F N 2.251 122.153 119.950 -0.081 0.000 2.126 47 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 47 F C 2.317 178.058 175.800 -0.100 0.000 1.096 47 F CA 1.596 59.543 58.000 -0.087 0.000 1.255 47 F CB -0.173 38.763 39.000 -0.108 0.000 0.997 47 F HN 0.086 nan 8.300 nan 0.000 0.479 48 E N 0.548 120.555 120.200 -0.322 0.000 2.070 48 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 48 E C 2.292 178.672 176.600 -0.366 0.000 1.004 48 E CA 2.190 58.347 56.400 -0.405 0.000 0.805 48 E CB -0.302 29.302 29.700 -0.161 0.000 0.744 48 E HN 0.532 nan 8.360 nan 0.000 0.451 49 S N -1.073 114.483 115.700 -0.240 0.000 2.515 49 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 49 S C 1.662 176.140 174.600 -0.203 0.000 0.987 49 S CA 0.579 58.664 58.200 -0.192 0.000 0.936 49 S CB -0.001 63.114 63.200 -0.141 0.000 0.766 49 S HN 0.150 nan 8.310 nan 0.000 0.528 50 I N 1.296 121.714 120.570 -0.254 0.000 2.927 50 I HA 0.314 4.484 4.170 -0.000 0.000 0.268 50 I C 2.275 178.232 176.117 -0.268 0.000 1.153 50 I CA 0.874 62.051 61.300 -0.204 0.000 1.459 50 I CB -0.882 37.051 38.000 -0.113 0.000 1.149 50 I HN 0.433 nan 8.210 nan 0.000 0.443 51 G N 0.222 108.715 108.800 -0.512 0.000 5.218 51 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.342 51 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.342 51 G C 0.957 175.696 174.900 -0.269 0.000 1.391 51 G CA 0.505 45.296 45.100 -0.515 0.000 1.096 51 G HN 0.310 nan 8.290 nan 0.000 0.831 52 K N 3.342 123.667 120.400 -0.125 0.000 2.351 52 K HA 0.336 4.656 4.320 -0.000 0.000 0.287 52 K C -1.946 174.669 176.600 0.025 0.000 1.068 52 K CA -0.964 55.307 56.287 -0.026 0.000 0.998 52 K CB 0.495 32.978 32.500 -0.028 0.000 0.968 52 K HN 0.226 nan 8.250 nan 0.000 0.464 53 P HA 0.115 nan 4.420 nan 0.000 0.273 53 P C -0.487 176.852 177.300 0.064 0.000 1.250 53 P CA -0.445 62.726 63.100 0.118 0.000 0.793 53 P CB 0.587 32.369 31.700 0.137 0.000 1.011 54 L N 2.678 123.934 121.223 0.056 0.000 2.276 54 L HA 0.358 4.698 4.340 -0.000 0.000 0.286 54 L C -2.061 174.810 176.870 0.001 0.000 1.061 54 L CA -1.852 53.002 54.840 0.025 0.000 0.807 54 L CB 0.900 42.967 42.059 0.014 0.000 1.177 54 L HN 0.275 nan 8.230 nan 0.000 0.429 55 P HA 0.088 nan 4.420 nan 0.000 0.269 55 P C -0.578 176.702 177.300 -0.033 0.000 1.215 55 P CA -0.038 63.052 63.100 -0.016 0.000 0.780 55 P CB 0.243 31.933 31.700 -0.016 0.000 0.898 56 N N -0.739 117.941 118.700 -0.033 0.000 2.747 56 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 56 N C -0.359 175.119 175.510 -0.054 0.000 1.107 56 N CA 0.457 53.481 53.050 -0.044 0.000 0.707 56 N CB -1.271 37.185 38.487 -0.050 0.000 1.054 56 N HN 0.594 nan 8.380 nan 0.000 0.555 57 R N -1.429 119.046 120.500 -0.041 0.000 2.634 57 R HA 0.343 4.683 4.340 -0.000 0.000 0.263 57 R C -1.513 174.777 176.300 -0.016 0.000 1.060 57 R CA -1.016 55.063 56.100 -0.034 0.000 0.898 57 R CB 1.160 31.434 30.300 -0.044 0.000 1.253 57 R HN 0.030 nan 8.270 nan 0.000 0.461 58 R N 2.358 122.857 120.500 -0.001 0.000 2.345 58 R HA 0.119 4.459 4.340 -0.000 0.000 0.331 58 R C -0.900 175.401 176.300 0.002 0.000 1.067 58 R CA 0.043 56.143 56.100 0.000 0.000 0.962 58 R CB 0.031 30.335 30.300 0.008 0.000 0.987 58 R HN 0.628 nan 8.270 nan 0.000 0.451 59 N N 2.854 121.546 118.700 -0.013 0.000 2.406 59 N HA 0.142 4.882 4.740 -0.000 0.000 0.251 59 N C -0.948 174.524 175.510 -0.064 0.000 1.069 59 N CA -0.468 52.568 53.050 -0.023 0.000 0.947 59 N CB 1.684 40.163 38.487 -0.013 0.000 1.111 59 N HN 0.153 nan 8.380 nan 0.000 0.497 60 V N 2.694 122.573 119.914 -0.058 0.000 2.581 60 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 60 V C 0.063 176.082 176.094 -0.124 0.000 1.041 60 V CA -0.766 61.481 62.300 -0.087 0.000 0.907 60 V CB 1.962 33.758 31.823 -0.045 0.000 0.994 60 V HN 0.251 nan 8.190 nan 0.000 0.442 61 V N 4.932 124.733 119.914 -0.187 0.000 2.555 61 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 61 V C -0.558 175.424 176.094 -0.187 0.000 1.038 61 V CA -0.681 61.493 62.300 -0.210 0.000 0.887 61 V CB 1.842 33.446 31.823 -0.364 0.000 0.991 61 V HN 0.676 nan 8.190 nan 0.000 0.434 62 L N 4.473 125.610 121.223 -0.143 0.000 2.272 62 L HA 0.833 5.173 4.340 -0.000 0.000 0.289 62 L C -0.140 176.648 176.870 -0.137 0.000 1.032 62 L CA 0.881 55.635 54.840 -0.143 0.000 0.810 62 L CB 1.277 43.289 42.059 -0.079 0.000 1.205 62 L HN 0.866 nan 8.230 nan 0.000 0.422 63 T N 1.336 115.764 114.554 -0.208 0.000 2.942 63 T HA 0.310 4.660 4.350 -0.000 0.000 0.327 63 T C 0.665 175.316 174.700 -0.081 0.000 1.360 63 T CA 0.099 62.135 62.100 -0.107 0.000 1.055 63 T CB 1.266 70.105 68.868 -0.048 0.000 1.261 63 T HN 0.692 nan 8.240 nan 0.000 0.485 64 S N 1.802 117.563 115.700 0.102 0.000 2.527 64 S HA 0.090 4.560 4.470 -0.000 0.000 0.222 64 S C 0.588 175.383 174.600 0.325 0.000 0.985 64 S CA 0.264 58.624 58.200 0.268 0.000 0.921 64 S CB -0.239 63.046 63.200 0.142 0.000 0.772 64 S HN 0.716 nan 8.310 nan 0.000 0.529 65 D N 3.292 123.837 120.400 0.243 0.000 2.385 65 D HA 0.134 4.774 4.640 -0.000 0.000 0.260 65 D C 1.485 177.989 176.300 0.340 0.000 1.326 65 D CA 0.505 54.643 54.000 0.229 0.000 1.023 65 D CB 0.684 41.627 40.800 0.238 0.000 1.083 65 D HN 0.397 nan 8.370 nan 0.000 0.517 66 T N -0.310 114.385 114.554 0.234 0.000 2.803 66 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 66 T C 1.914 176.679 174.700 0.107 0.000 1.052 66 T CA 1.162 63.335 62.100 0.123 0.000 1.136 66 T CB -0.214 68.600 68.868 -0.089 0.000 0.864 66 T HN 0.202 nan 8.240 nan 0.000 0.467 67 S N 0.750 116.478 115.700 0.047 0.000 2.399 67 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 67 S C 0.504 175.094 174.600 -0.017 0.000 1.022 67 S CA 0.340 58.519 58.200 -0.034 0.000 0.983 67 S CB -0.589 62.530 63.200 -0.134 0.000 0.803 67 S HN 0.575 nan 8.310 nan 0.000 0.480 68 F N 2.527 122.510 119.950 0.056 0.000 2.504 68 F HA 0.203 4.730 4.527 0.000 0.000 0.369 68 F C 1.050 176.867 175.800 0.028 0.000 1.082 68 F CA -0.312 57.712 58.000 0.040 0.000 1.216 68 F CB 0.413 39.434 39.000 0.034 0.000 1.108 68 F HN 0.026 nan 8.300 nan 0.000 0.554 69 N N 3.664 122.548 118.700 0.307 0.000 2.628 69 N HA 0.095 4.835 4.740 -0.000 0.000 0.299 69 N C -1.332 174.252 175.510 0.122 0.000 1.834 69 N CA -0.078 53.063 53.050 0.151 0.000 0.871 69 N CB 0.331 38.880 38.487 0.104 0.000 1.377 69 N HN 0.173 nan 8.380 nan 0.000 0.493 70 V N 0.696 120.672 119.914 0.103 0.000 2.655 70 V HA 0.090 4.210 4.120 -0.000 0.000 0.300 70 V C 1.061 177.168 176.094 0.022 0.000 1.044 70 V CA -0.303 62.039 62.300 0.069 0.000 1.095 70 V CB 0.862 32.702 31.823 0.028 0.000 0.952 70 V HN 0.277 nan 8.190 nan 0.000 0.485 71 E N 3.005 123.233 120.200 0.047 0.000 2.417 71 E HA 0.164 4.514 4.350 -0.000 0.000 0.261 71 E C 1.138 177.747 176.600 0.015 0.000 1.000 71 E CA 1.120 57.538 56.400 0.031 0.000 0.919 71 E CB 0.695 30.418 29.700 0.039 0.000 0.955 71 E HN 1.060 nan 8.360 nan 0.000 0.455 72 G N 2.683 111.483 108.800 0.000 0.000 2.136 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 72 G C -0.179 174.702 174.900 -0.031 0.000 0.989 72 G CA 0.248 45.344 45.100 -0.006 0.000 0.682 72 G HN 0.421 nan 8.290 nan 0.000 0.522 73 V N 0.281 120.155 119.914 -0.066 0.000 2.686 73 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 73 V C -0.570 175.454 176.094 -0.118 0.000 1.065 73 V CA -1.280 60.944 62.300 -0.126 0.000 0.894 73 V CB 1.989 33.649 31.823 -0.271 0.000 1.004 73 V HN 0.182 nan 8.190 nan 0.000 0.424 74 D N 2.499 122.840 120.400 -0.098 0.000 2.372 74 D HA 0.492 5.132 4.640 -0.000 0.000 0.243 74 D C -0.236 176.000 176.300 -0.106 0.000 1.121 74 D CA 0.151 54.107 54.000 -0.073 0.000 0.898 74 D CB 1.744 42.517 40.800 -0.045 0.000 1.202 74 D HN 0.305 nan 8.370 nan 0.000 0.428 75 V N 2.054 121.925 119.914 -0.072 0.000 2.680 75 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 75 V C 0.279 176.325 176.094 -0.081 0.000 1.052 75 V CA -0.889 61.343 62.300 -0.114 0.000 0.908 75 V CB 1.437 33.216 31.823 -0.073 0.000 1.001 75 V HN 0.450 nan 8.190 nan 0.000 0.431 76 I N -0.448 120.014 120.570 -0.180 0.000 3.042 76 I HA 0.624 4.794 4.170 -0.000 0.000 0.310 76 I C 0.009 175.943 176.117 -0.304 0.000 1.117 76 I CA -0.625 60.616 61.300 -0.099 0.000 1.003 76 I CB 2.636 40.617 38.000 -0.032 0.000 1.228 76 I HN 0.551 nan 8.210 nan 0.000 0.443 77 H N 1.139 120.212 119.070 0.005 0.000 3.398 77 H HA 0.300 4.856 4.556 0.000 0.000 0.260 77 H C -0.046 175.286 175.328 0.007 0.000 1.189 77 H CA 0.291 56.344 56.048 0.008 0.000 1.145 77 H CB 0.988 30.755 29.762 0.008 0.000 1.599 77 H HN 0.816 nan 8.280 nan 0.000 0.615 78 S N -0.375 115.376 115.700 0.086 0.000 2.705 78 S HA 0.292 4.762 4.470 -0.000 0.000 0.280 78 S C 0.658 175.279 174.600 0.035 0.000 1.174 78 S CA -0.771 57.458 58.200 0.049 0.000 0.823 78 S CB 1.184 64.407 63.200 0.038 0.000 1.162 78 S HN -0.122 nan 8.310 nan 0.000 0.487 79 I N 1.310 121.895 120.570 0.026 0.000 2.353 79 I HA -0.041 4.129 4.170 -0.000 0.000 0.248 79 I C 2.352 178.494 176.117 0.043 0.000 1.119 79 I CA 1.220 62.548 61.300 0.048 0.000 1.417 79 I CB -1.669 36.358 38.000 0.045 0.000 1.078 79 I HN 0.700 nan 8.210 nan 0.000 0.421 80 E N 1.334 121.502 120.200 -0.054 0.000 2.130 80 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 80 E C 1.642 178.251 176.600 0.015 0.000 0.998 80 E CA 1.309 57.627 56.400 -0.136 0.000 0.806 80 E CB -0.469 29.151 29.700 -0.133 0.000 0.738 80 E HN 0.507 nan 8.360 nan 0.000 0.459 81 D N 0.644 121.072 120.400 0.047 0.000 2.149 81 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 81 D C 2.114 178.478 176.300 0.106 0.000 0.990 81 D CA 0.671 54.713 54.000 0.069 0.000 0.839 81 D CB -0.392 40.443 40.800 0.058 0.000 0.948 81 D HN 0.269 nan 8.370 nan 0.000 0.460 82 I N -0.162 120.495 120.570 0.144 0.000 2.179 82 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 82 I C 2.078 178.312 176.117 0.195 0.000 1.088 82 I CA 1.055 62.448 61.300 0.155 0.000 1.357 82 I CB -0.438 37.659 38.000 0.161 0.000 1.051 82 I HN 0.024 nan 8.210 nan 0.000 0.409 83 Y N 1.026 121.339 120.300 0.021 0.000 2.298 83 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 83 Y C 1.434 177.346 175.900 0.020 0.000 1.164 83 Y CA 0.451 58.564 58.100 0.021 0.000 1.229 83 Y CB -0.040 38.432 38.460 0.021 0.000 0.977 83 Y HN 0.321 nan 8.280 nan 0.000 0.538 84 Q N 0.953 120.858 119.800 0.176 0.000 2.936 84 Q HA 0.332 4.672 4.340 -0.000 0.000 0.383 84 Q C -1.143 174.899 176.000 0.069 0.000 1.167 84 Q CA 0.300 56.164 55.803 0.103 0.000 1.038 84 Q CB 0.035 28.823 28.738 0.084 0.000 1.409 84 Q HN 0.436 nan 8.270 nan 0.000 0.448 85 L N 1.362 122.619 121.223 0.058 0.000 2.441 85 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 85 L C -2.358 174.533 176.870 0.034 0.000 0.973 85 L CA -1.994 52.871 54.840 0.041 0.000 0.842 85 L CB 1.844 43.927 42.059 0.039 0.000 1.239 85 L HN 0.022 nan 8.230 nan 0.000 0.406 86 P HA 0.368 nan 4.420 nan 0.000 0.271 86 P C 0.448 177.776 177.300 0.045 0.000 1.233 86 P CA 0.363 63.483 63.100 0.032 0.000 0.789 86 P CB 0.672 32.387 31.700 0.026 0.000 0.951 87 G N -0.357 108.475 108.800 0.054 0.000 2.693 87 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 87 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 87 G C -0.758 174.224 174.900 0.137 0.000 1.354 87 G CA -0.422 44.736 45.100 0.097 0.000 0.873 87 G HN 0.902 nan 8.290 nan 0.000 0.562 88 H N -0.425 118.689 119.070 0.072 0.000 2.742 88 H HA 0.472 5.028 4.556 -0.000 0.000 0.302 88 H C 0.011 175.258 175.328 -0.135 0.000 1.069 88 H CA -0.322 55.682 56.048 -0.074 0.000 1.446 88 H CB 0.547 30.235 29.762 -0.124 0.000 1.462 88 H HN 0.423 nan 8.280 nan 0.000 0.499 89 V N 6.973 126.715 119.914 -0.288 0.000 2.459 89 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 89 V C -0.563 175.223 176.094 -0.512 0.000 1.029 89 V CA -0.638 61.508 62.300 -0.256 0.000 0.874 89 V CB 1.151 32.925 31.823 -0.082 0.000 0.985 89 V HN 0.552 nan 8.190 nan 0.000 0.438 90 F N 4.136 123.997 119.950 -0.150 0.000 2.444 90 F HA 0.567 5.094 4.527 -0.001 0.000 0.342 90 F C 0.149 175.949 175.800 -0.001 0.000 1.121 90 F CA -0.836 57.102 58.000 -0.104 0.000 0.997 90 F CB 1.588 40.498 39.000 -0.149 0.000 1.130 90 F HN 0.217 nan 8.300 nan 0.000 0.454 91 I N 5.712 126.423 120.570 0.236 0.000 2.337 91 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 91 I C 0.920 177.196 176.117 0.265 0.000 1.046 91 I CA 0.028 61.439 61.300 0.185 0.000 1.324 91 I CB 0.824 38.938 38.000 0.190 0.000 1.409 91 I HN 0.695 nan 8.210 nan 0.000 0.494 92 I N 2.781 123.420 120.570 0.115 0.000 4.082 92 I HA 0.652 4.822 4.170 -0.000 0.000 0.337 92 I C 0.650 176.765 176.117 -0.004 0.000 1.352 92 I CA -0.118 61.298 61.300 0.193 0.000 1.097 92 I CB 0.560 38.693 38.000 0.221 0.000 1.048 92 I HN 0.625 nan 8.210 nan 0.000 0.393 93 G N 0.208 108.683 108.800 -0.543 0.000 2.354 93 G HA2 0.275 4.235 3.960 -0.000 0.000 0.582 93 G HA3 0.275 4.235 3.960 -0.000 0.000 0.582 93 G C -0.314 174.364 174.900 -0.372 0.000 1.316 93 G CA -0.565 44.080 45.100 -0.759 0.000 0.995 93 G HN 0.480 nan 8.290 nan 0.000 0.573 94 G N -1.525 107.139 108.800 -0.227 0.000 2.773 94 G HA2 0.496 4.456 3.960 -0.000 0.000 0.186 94 G HA3 0.496 4.456 3.960 -0.000 0.000 0.186 94 G C 1.105 175.969 174.900 -0.060 0.000 1.411 94 G CA 1.100 46.130 45.100 -0.115 0.000 1.054 94 G HN 0.969 nan 8.290 nan 0.000 0.579 95 Q N -0.743 119.167 119.800 0.184 0.000 2.014 95 Q HA -0.215 4.125 4.340 -0.000 0.000 0.207 95 Q C 2.576 178.675 176.000 0.164 0.000 0.993 95 Q CA 3.130 59.105 55.803 0.287 0.000 0.850 95 Q CB -0.771 28.110 28.738 0.239 0.000 0.916 95 Q HN 0.634 nan 8.270 nan 0.000 0.417 96 T N -0.888 113.715 114.554 0.081 0.000 2.977 96 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 96 T C 1.699 176.412 174.700 0.021 0.000 1.105 96 T CA 1.040 63.170 62.100 0.051 0.000 1.116 96 T CB -0.098 68.791 68.868 0.036 0.000 0.878 96 T HN 0.243 nan 8.240 nan 0.000 0.509 97 L N -0.418 120.782 121.223 -0.039 0.000 2.102 97 L HA 0.364 4.704 4.340 -0.000 0.000 0.202 97 L C 1.968 178.820 176.870 -0.030 0.000 1.076 97 L CA 1.031 55.819 54.840 -0.087 0.000 0.761 97 L CB -1.096 40.838 42.059 -0.208 0.000 0.921 97 L HN 0.160 nan 8.230 nan 0.000 0.444 98 F N 0.843 120.834 119.950 0.069 0.000 2.126 98 F HA -0.197 4.331 4.527 0.002 0.000 0.299 98 F C 2.475 178.235 175.800 -0.067 0.000 1.096 98 F CA 1.538 59.562 58.000 0.040 0.000 1.255 98 F CB -0.815 38.234 39.000 0.083 0.000 0.997 98 F HN 0.237 nan 8.300 nan 0.000 0.479 99 E N -0.147 120.132 120.200 0.132 0.000 2.077 99 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 99 E C 2.096 178.726 176.600 0.049 0.000 0.989 99 E CA 1.532 57.956 56.400 0.040 0.000 0.800 99 E CB -0.266 29.460 29.700 0.045 0.000 0.746 99 E HN 0.515 nan 8.360 nan 0.000 0.452 100 E N -0.276 119.961 120.200 0.063 0.000 2.107 100 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 100 E C 1.782 178.433 176.600 0.086 0.000 0.982 100 E CA 0.747 57.185 56.400 0.063 0.000 0.809 100 E CB 0.148 29.879 29.700 0.052 0.000 0.756 100 E HN 0.193 nan 8.360 nan 0.000 0.459 101 M N 0.013 119.679 119.600 0.110 0.000 2.492 101 M HA 0.098 4.578 4.480 -0.000 0.000 0.255 101 M C 2.102 178.498 176.300 0.159 0.000 1.139 101 M CA 0.293 55.675 55.300 0.137 0.000 1.096 101 M CB -0.247 32.441 32.600 0.147 0.000 1.360 101 M HN 0.129 nan 8.290 nan 0.000 0.480 102 I N 0.892 121.546 120.570 0.140 0.000 2.399 102 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 102 I C 0.830 177.076 176.117 0.216 0.000 1.146 102 I CA 1.514 62.901 61.300 0.145 0.000 1.412 102 I CB 0.090 38.088 38.000 -0.005 0.000 1.076 102 I HN 0.149 nan 8.210 nan 0.000 0.432 103 D N 0.375 120.869 120.400 0.156 0.000 2.340 103 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 103 D C 1.418 177.786 176.300 0.113 0.000 1.081 103 D CA 0.274 54.354 54.000 0.134 0.000 0.842 103 D CB 0.385 41.240 40.800 0.090 0.000 0.934 103 D HN 0.401 nan 8.370 nan 0.000 0.511 104 K N 0.043 120.522 120.400 0.132 0.000 2.435 104 K HA 0.118 4.438 4.320 -0.000 0.000 0.199 104 K C 0.952 177.602 176.600 0.085 0.000 1.153 104 K CA 0.146 56.495 56.287 0.104 0.000 0.974 104 K CB 1.325 33.901 32.500 0.127 0.000 0.997 104 K HN 0.022 nan 8.250 nan 0.000 0.547 105 V N 1.010 121.011 119.914 0.144 0.000 2.924 105 V HA 0.106 4.226 4.120 -0.000 0.000 0.305 105 V C 0.888 177.089 176.094 0.179 0.000 1.073 105 V CA -0.185 62.208 62.300 0.154 0.000 1.098 105 V CB 0.837 32.781 31.823 0.202 0.000 1.000 105 V HN 0.030 nan 8.190 nan 0.000 0.484 106 D N 1.996 122.481 120.400 0.141 0.000 2.120 106 D HA 0.008 4.648 4.640 -0.000 0.000 0.202 106 D C 0.369 176.799 176.300 0.216 0.000 0.972 106 D CA 1.698 55.773 54.000 0.125 0.000 0.837 106 D CB 0.144 40.991 40.800 0.079 0.000 0.989 106 D HN 0.977 nan 8.370 nan 0.000 0.469 107 D N -0.822 119.720 120.400 0.236 0.000 2.592 107 D HA 0.443 5.083 4.640 -0.000 0.000 0.263 107 D C -0.601 175.771 176.300 0.119 0.000 1.132 107 D CA -0.689 53.436 54.000 0.208 0.000 0.996 107 D CB 1.498 42.374 40.800 0.127 0.000 1.442 107 D HN -0.165 nan 8.370 nan 0.000 0.486 108 M N -0.068 119.472 119.600 -0.100 0.000 2.457 108 M HA 0.349 4.829 4.480 -0.000 0.000 0.300 108 M C -1.596 174.624 176.300 -0.134 0.000 1.141 108 M CA -0.734 54.482 55.300 -0.141 0.000 0.901 108 M CB 2.652 34.963 32.600 -0.482 0.000 1.687 108 M HN 0.336 nan 8.290 nan 0.000 0.449 109 Y N 3.341 123.717 120.300 0.128 0.000 2.402 109 Y HA 0.572 5.123 4.550 0.001 0.000 0.332 109 Y C -0.472 175.448 175.900 0.034 0.000 0.960 109 Y CA -0.398 57.800 58.100 0.164 0.000 1.228 109 Y CB 0.903 39.493 38.460 0.216 0.000 1.120 109 Y HN 0.479 nan 8.280 nan 0.000 0.491 110 I N 3.038 123.650 120.570 0.070 0.000 2.418 110 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 110 I C -0.329 175.760 176.117 -0.047 0.000 1.008 110 I CA -0.655 60.576 61.300 -0.115 0.000 1.104 110 I CB 1.910 39.721 38.000 -0.314 0.000 1.264 110 I HN 0.440 nan 8.210 nan 0.000 0.438 111 T N 5.787 120.305 114.554 -0.059 0.000 2.729 111 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 111 T C 0.065 174.542 174.700 -0.371 0.000 0.928 111 T CA -0.331 61.689 62.100 -0.134 0.000 1.045 111 T CB 0.797 69.651 68.868 -0.024 0.000 0.902 111 T HN 0.190 nan 8.240 nan 0.000 0.500 112 V N 5.995 125.676 119.914 -0.389 0.000 2.348 112 V HA 0.238 4.358 4.120 -0.000 0.000 0.270 112 V C 0.310 176.177 176.094 -0.379 0.000 1.037 112 V CA -0.894 61.143 62.300 -0.438 0.000 0.872 112 V CB 0.447 32.102 31.823 -0.280 0.000 1.002 112 V HN 0.723 nan 8.190 nan 0.000 0.464 113 I N 5.035 125.322 120.570 -0.472 0.000 2.421 113 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 113 I C 1.001 176.969 176.117 -0.247 0.000 1.089 113 I CA -0.052 60.954 61.300 -0.490 0.000 1.354 113 I CB 0.640 38.033 38.000 -1.012 0.000 1.413 113 I HN 0.601 nan 8.210 nan 0.000 0.513 114 E N 6.104 126.211 120.200 -0.156 0.000 2.346 114 E HA 0.359 4.709 4.350 -0.000 0.000 0.317 114 E C 0.635 177.215 176.600 -0.034 0.000 1.404 114 E CA -0.105 56.246 56.400 -0.082 0.000 1.534 114 E CB 0.329 29.978 29.700 -0.085 0.000 1.309 114 E HN 0.815 nan 8.360 nan 0.000 0.499 115 G N 0.320 109.130 108.800 0.017 0.000 2.687 115 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 115 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 115 G C -1.032 173.903 174.900 0.059 0.000 1.420 115 G CA -0.814 44.298 45.100 0.020 0.000 0.796 115 G HN 0.014 nan 8.290 nan 0.000 0.485 116 K N 0.834 121.169 120.400 -0.109 0.000 2.530 116 K HA 0.385 4.705 4.320 -0.000 0.000 0.230 116 K C -1.342 175.182 176.600 -0.128 0.000 1.002 116 K CA -0.218 56.056 56.287 -0.022 0.000 1.014 116 K CB 1.232 33.712 32.500 -0.034 0.000 1.286 116 K HN 0.309 nan 8.250 nan 0.000 0.480 117 F N 0.885 120.860 119.950 0.042 0.000 2.399 117 F HA 0.397 4.924 4.527 -0.001 0.000 0.328 117 F C 1.065 176.849 175.800 -0.027 0.000 1.084 117 F CA -1.001 57.026 58.000 0.045 0.000 1.053 117 F CB 0.986 40.101 39.000 0.193 0.000 1.209 117 F HN 0.174 nan 8.300 nan 0.000 0.502 118 R N 1.154 121.670 120.500 0.026 0.000 2.347 118 R HA 0.523 4.863 4.340 -0.000 0.000 0.304 118 R C -0.351 175.801 176.300 -0.247 0.000 1.072 118 R CA -0.011 55.982 56.100 -0.178 0.000 0.980 118 R CB 0.238 30.285 30.300 -0.421 0.000 0.986 118 R HN 0.919 nan 8.270 nan 0.000 0.448 119 G N 1.679 110.430 108.800 -0.082 0.000 2.672 119 G HA2 0.242 4.202 3.960 -0.000 0.000 0.292 119 G HA3 0.242 4.202 3.960 -0.000 0.000 0.292 119 G C -0.865 174.190 174.900 0.258 0.000 1.375 119 G CA -0.630 44.504 45.100 0.057 0.000 0.890 119 G HN 0.685 nan 8.290 nan 0.000 0.476 120 D N -1.838 118.761 120.400 0.332 0.000 2.500 120 D HA 0.179 4.819 4.640 -0.000 0.000 0.217 120 D C 0.657 177.129 176.300 0.286 0.000 1.159 120 D CA 0.206 54.408 54.000 0.336 0.000 0.828 120 D CB 0.607 41.571 40.800 0.273 0.000 1.039 120 D HN 0.499 nan 8.370 nan 0.000 0.512 121 T N -2.028 112.626 114.554 0.167 0.000 2.916 121 T HA 0.682 5.032 4.350 -0.000 0.000 0.298 121 T C -0.880 173.860 174.700 0.066 0.000 1.031 121 T CA -0.746 61.477 62.100 0.204 0.000 0.993 121 T CB 1.486 70.434 68.868 0.134 0.000 1.045 121 T HN -0.050 nan 8.240 nan 0.000 0.454 122 F N 0.849 120.901 119.950 0.170 0.000 2.588 122 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 122 F C -0.515 175.411 175.800 0.210 0.000 1.069 122 F CA -1.444 56.663 58.000 0.178 0.000 0.931 122 F CB 1.909 40.981 39.000 0.120 0.000 1.260 122 F HN 0.667 nan 8.300 nan 0.000 0.465 123 F N 4.089 124.156 119.950 0.195 0.000 2.396 123 F HA 0.522 5.047 4.527 -0.002 0.000 0.343 123 F C -2.281 173.568 175.800 0.082 0.000 1.104 123 F CA -2.704 55.323 58.000 0.045 0.000 1.161 123 F CB 0.823 39.733 39.000 -0.150 0.000 1.146 123 F HN 0.150 nan 8.300 nan 0.000 0.522 124 P HA 0.078 nan 4.420 nan 0.000 0.266 124 P C -2.526 174.727 177.300 -0.078 0.000 1.195 124 P CA -0.665 62.261 63.100 -0.292 0.000 0.768 124 P CB -0.119 31.349 31.700 -0.387 0.000 0.838 125 P HA 0.057 nan 4.420 nan 0.000 0.270 125 P C -1.189 176.231 177.300 0.201 0.000 1.223 125 P CA 0.428 63.575 63.100 0.077 0.000 0.785 125 P CB 0.127 31.832 31.700 0.009 0.000 0.923 126 Y N -2.817 117.483 120.300 0.001 0.000 2.558 126 Y HA 0.586 5.141 4.550 0.007 0.000 0.333 126 Y C -0.599 175.315 175.900 0.023 0.000 1.125 126 Y CA -1.209 56.922 58.100 0.052 0.000 1.039 126 Y CB 0.764 39.241 38.460 0.029 0.000 1.331 126 Y HN 0.480 nan 8.280 nan 0.000 0.456 127 T N -0.570 114.086 114.554 0.169 0.000 2.902 127 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 127 T C -0.145 174.688 174.700 0.221 0.000 1.009 127 T CA -0.529 61.634 62.100 0.104 0.000 1.051 127 T CB 0.694 69.638 68.868 0.128 0.000 0.999 127 T HN 0.618 nan 8.240 nan 0.000 0.474 128 F N 0.726 120.807 119.950 0.219 0.000 2.502 128 F HA 0.141 4.666 4.527 -0.004 0.000 0.298 128 F C 2.274 178.192 175.800 0.196 0.000 1.111 128 F CA 0.448 58.606 58.000 0.264 0.000 1.445 128 F CB -0.359 38.730 39.000 0.149 0.000 1.081 128 F HN 0.642 nan 8.300 nan 0.000 0.558 129 E N 0.382 120.740 120.200 0.264 0.000 2.118 129 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 129 E C 1.461 178.080 176.600 0.031 0.000 0.992 129 E CA 1.642 58.120 56.400 0.129 0.000 0.804 129 E CB -0.287 29.461 29.700 0.081 0.000 0.741 129 E HN 0.315 nan 8.360 nan 0.000 0.458 130 D N -1.474 118.899 120.400 -0.046 0.000 2.347 130 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 130 D C -0.437 175.511 176.300 -0.587 0.000 0.985 130 D CA 0.486 54.259 54.000 -0.378 0.000 0.879 130 D CB -0.029 40.434 40.800 -0.562 0.000 0.919 130 D HN 0.230 nan 8.370 nan 0.000 0.526 131 W N 1.354 122.692 121.300 0.063 0.000 2.393 131 W HA 0.319 4.976 4.660 -0.004 0.000 0.315 131 W C -0.049 176.529 176.519 0.099 0.000 1.009 131 W CA -1.122 56.252 57.345 0.050 0.000 1.313 131 W CB 0.855 30.323 29.460 0.014 0.000 1.269 131 W HN -0.316 nan 8.180 nan 0.000 0.420 132 E N 2.067 122.405 120.200 0.231 0.000 2.328 132 E HA 0.154 4.504 4.350 -0.000 0.000 0.265 132 E C -0.298 176.400 176.600 0.164 0.000 1.057 132 E CA -0.080 56.414 56.400 0.158 0.000 0.916 132 E CB 0.704 30.444 29.700 0.067 0.000 0.993 132 E HN 0.291 nan 8.360 nan 0.000 0.446 133 V N 5.987 126.011 119.914 0.183 0.000 2.302 133 V HA 0.075 4.195 4.120 -0.000 0.000 0.244 133 V C 1.371 177.510 176.094 0.075 0.000 1.160 133 V CA 0.562 62.952 62.300 0.151 0.000 1.127 133 V CB -0.399 31.526 31.823 0.169 0.000 1.253 133 V HN 0.877 nan 8.190 nan 0.000 0.496 134 A N 4.038 126.865 122.820 0.010 0.000 1.933 134 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 134 A C 1.273 178.921 177.584 0.107 0.000 1.175 134 A CA 1.478 53.536 52.037 0.035 0.000 0.628 134 A CB -0.039 18.943 19.000 -0.030 0.000 0.814 134 A HN 0.971 nan 8.150 nan 0.000 0.444 135 S N -2.874 112.904 115.700 0.130 0.000 2.570 135 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 135 S C -0.750 173.929 174.600 0.133 0.000 1.149 135 S CA 0.121 58.406 58.200 0.142 0.000 0.837 135 S CB 1.498 64.808 63.200 0.183 0.000 1.124 135 S HN 0.760 nan 8.310 nan 0.000 0.465 136 S N 0.786 116.551 115.700 0.108 0.000 2.706 136 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 136 S C -1.767 172.876 174.600 0.072 0.000 1.163 136 S CA -0.450 57.802 58.200 0.087 0.000 1.042 136 S CB 0.774 64.004 63.200 0.050 0.000 1.079 136 S HN 0.937 nan 8.310 nan 0.000 0.474 137 V N 4.942 124.912 119.914 0.094 0.000 2.483 137 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 137 V C -0.109 175.987 176.094 0.005 0.000 1.027 137 V CA -0.807 61.546 62.300 0.089 0.000 0.855 137 V CB 1.775 33.705 31.823 0.179 0.000 0.995 137 V HN 0.875 nan 8.190 nan 0.000 0.424 138 E N 2.696 122.859 120.200 -0.063 0.000 2.344 138 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 138 E C 0.601 177.058 176.600 -0.237 0.000 1.021 138 E CA -0.001 56.286 56.400 -0.189 0.000 0.887 138 E CB 1.089 30.699 29.700 -0.149 0.000 0.997 138 E HN 0.858 nan 8.360 nan 0.000 0.429 139 G N 3.160 111.605 108.800 -0.591 0.000 2.432 139 G HA2 0.090 4.050 3.960 -0.000 0.000 0.257 139 G HA3 0.090 4.050 3.960 -0.000 0.000 0.257 139 G C -0.272 174.363 174.900 -0.441 0.000 1.238 139 G CA -0.555 44.132 45.100 -0.688 0.000 0.838 139 G HN 0.341 nan 8.290 nan 0.000 0.547 140 K N 0.928 121.262 120.400 -0.110 0.000 2.237 140 K HA 0.291 4.611 4.320 -0.000 0.000 0.270 140 K C -0.240 176.380 176.600 0.033 0.000 1.015 140 K CA -0.095 56.172 56.287 -0.033 0.000 0.949 140 K CB 1.331 33.844 32.500 0.023 0.000 0.976 140 K HN 0.282 nan 8.250 nan 0.000 0.472 141 L N 2.972 124.207 121.223 0.019 0.000 2.313 141 L HA 0.274 4.614 4.340 -0.000 0.000 0.283 141 L C -0.059 176.834 176.870 0.038 0.000 1.013 141 L CA -0.645 54.225 54.840 0.051 0.000 0.816 141 L CB 1.385 43.460 42.059 0.026 0.000 1.236 141 L HN 0.776 nan 8.230 nan 0.000 0.419 142 D N 0.208 120.636 120.400 0.046 0.000 2.697 142 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 142 D C 0.746 177.065 176.300 0.031 0.000 1.252 142 D CA -0.525 53.495 54.000 0.033 0.000 1.090 142 D CB 0.361 41.182 40.800 0.035 0.000 1.203 142 D HN 0.548 nan 8.370 nan 0.000 0.626 143 E N -0.178 120.039 120.200 0.029 0.000 2.170 143 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 143 E C 1.309 177.929 176.600 0.033 0.000 0.981 143 E CA 0.455 56.871 56.400 0.028 0.000 0.830 143 E CB -0.194 29.521 29.700 0.025 0.000 0.775 143 E HN 0.258 nan 8.360 nan 0.000 0.470 144 K N 0.433 120.852 120.400 0.032 0.000 2.379 144 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 144 K C 0.210 176.818 176.600 0.013 0.000 1.031 144 K CA 0.135 56.441 56.287 0.031 0.000 1.037 144 K CB 0.217 32.735 32.500 0.030 0.000 0.824 144 K HN 0.068 nan 8.250 nan 0.000 0.516 145 N N 1.716 120.427 118.700 0.019 0.000 2.746 145 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 145 N C 0.036 175.569 175.510 0.038 0.000 1.146 145 N CA 0.041 53.096 53.050 0.009 0.000 0.828 145 N CB 1.764 40.269 38.487 0.031 0.000 1.158 145 N HN 0.073 nan 8.380 nan 0.000 0.519 146 T N -1.931 112.643 114.554 0.033 0.000 3.081 146 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 146 T C 0.775 175.500 174.700 0.043 0.000 1.100 146 T CA 0.357 62.481 62.100 0.040 0.000 1.038 146 T CB 0.380 69.275 68.868 0.045 0.000 0.962 146 T HN 0.249 nan 8.240 nan 0.000 0.516 147 I N 2.599 123.196 120.570 0.045 0.000 2.404 147 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 147 I C -2.545 173.627 176.117 0.091 0.000 0.992 147 I CA -3.079 58.247 61.300 0.044 0.000 1.149 147 I CB 2.197 40.215 38.000 0.031 0.000 1.315 147 I HN -0.102 nan 8.210 nan 0.000 0.446 148 P HA 0.102 nan 4.420 nan 0.000 0.268 148 P C -1.389 175.889 177.300 -0.038 0.000 1.204 148 P CA 0.364 63.447 63.100 -0.029 0.000 0.768 148 P CB 0.307 31.966 31.700 -0.070 0.000 0.842 149 H N -0.459 118.440 119.070 -0.285 0.000 2.996 149 H HA 0.553 5.108 4.556 -0.001 0.000 0.368 149 H C -1.383 173.641 175.328 -0.507 0.000 1.185 149 H CA -0.900 54.891 56.048 -0.429 0.000 1.160 149 H CB 0.748 30.185 29.762 -0.540 0.000 1.820 149 H HN 0.130 nan 8.280 nan 0.000 0.547 150 T N 2.781 117.056 114.554 -0.465 0.000 2.812 150 T HA 0.362 4.712 4.350 -0.000 0.000 0.282 150 T C -0.544 173.893 174.700 -0.439 0.000 0.990 150 T CA -0.541 61.304 62.100 -0.425 0.000 0.960 150 T CB 0.490 69.231 68.868 -0.212 0.000 0.948 150 T HN 0.295 nan 8.240 nan 0.000 0.438 151 F N 3.121 122.992 119.950 -0.131 0.000 2.390 151 F HA 0.457 4.985 4.527 0.001 0.000 0.361 151 F C 0.298 176.091 175.800 -0.012 0.000 1.124 151 F CA -1.092 56.833 58.000 -0.125 0.000 1.149 151 F CB 0.207 39.037 39.000 -0.283 0.000 1.160 151 F HN 0.238 nan 8.300 nan 0.000 0.501 152 L N 3.635 124.964 121.223 0.177 0.000 2.334 152 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 152 L C -0.233 176.754 176.870 0.194 0.000 1.020 152 L CA -0.754 54.177 54.840 0.151 0.000 0.812 152 L CB 1.818 43.930 42.059 0.089 0.000 1.264 152 L HN 0.578 nan 8.230 nan 0.000 0.439 153 H N 3.396 122.476 119.070 0.017 0.000 2.887 153 H HA 0.345 4.901 4.556 0.001 0.000 0.300 153 H C -1.613 173.652 175.328 -0.104 0.000 1.038 153 H CA -0.914 55.037 56.048 -0.162 0.000 1.352 153 H CB 1.348 31.000 29.762 -0.184 0.000 1.473 153 H HN 0.281 nan 8.280 nan 0.000 0.503 154 L N 6.497 127.514 121.223 -0.343 0.000 2.289 154 L HA 0.374 4.714 4.340 -0.000 0.000 0.285 154 L C -0.065 176.700 176.870 -0.175 0.000 1.049 154 L CA -0.238 54.483 54.840 -0.198 0.000 0.804 154 L CB 1.196 43.116 42.059 -0.231 0.000 1.195 154 L HN 0.567 nan 8.230 nan 0.000 0.428 155 I N 3.231 123.803 120.570 0.003 0.000 2.474 155 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 155 I C 0.351 176.586 176.117 0.197 0.000 1.005 155 I CA -0.923 60.420 61.300 0.071 0.000 1.113 155 I CB 1.691 39.638 38.000 -0.089 0.000 1.289 155 I HN 0.533 nan 8.210 nan 0.000 0.436 156 R N 5.584 126.119 120.500 0.058 0.000 2.537 156 R HA 0.184 4.524 4.340 -0.000 0.000 0.280 156 R C -0.260 175.906 176.300 -0.224 0.000 1.058 156 R CA -0.053 55.803 56.100 -0.406 0.000 1.057 156 R CB 0.699 30.679 30.300 -0.533 0.000 0.973 156 R HN 0.580 nan 8.270 nan 0.000 0.438 157 K N 0.000 120.246 120.400 -0.256 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 157 K CA 0.000 56.201 56.287 -0.144 0.000 0.838 157 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543