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 1u8z_1_B DATA FIRST_RESID 12 DATA SEQUENCE LALHKVIMVG SGGVGKSALT LQFMYDEFVE DYEPTKADSY RKKVVLDGEE DATA SEQUENCE VQIDILDTAX XXXYAAIRDN YFRSGEGFLC VFSITEMESF AATADFREQI DATA SEQUENCE LRVKEDENVP FLLVGNKSDL EDKRQVSVEE AKNRADQWNV NYVETSAKTR DATA SEQUENCE ANVDKVFFDL MREIRAR 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.831 176.870 -0.065 0.000 1.165 12 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 12 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 13 A N 2.311 125.078 122.820 -0.089 0.000 2.511 13 A HA 0.460 4.775 4.320 -0.007 0.000 0.242 13 A C -0.639 176.811 177.584 -0.222 0.000 1.069 13 A CA 0.224 52.192 52.037 -0.115 0.000 0.763 13 A CB 0.345 19.282 19.000 -0.106 0.000 1.001 13 A HN 0.617 nan 8.150 nan 0.000 0.498 14 L N 3.358 124.504 121.223 -0.128 0.000 2.313 14 L HA 0.476 4.812 4.340 -0.007 0.000 0.283 14 L C -0.724 176.160 176.870 0.023 0.000 1.013 14 L CA -0.450 54.324 54.840 -0.110 0.000 0.816 14 L CB 1.049 43.088 42.059 -0.034 0.000 1.236 14 L HN 0.890 nan 8.230 nan 0.000 0.419 15 H N 4.597 123.640 119.070 -0.045 0.000 2.551 15 H HA 0.306 4.858 4.556 -0.008 0.000 0.321 15 H C -0.889 174.392 175.328 -0.078 0.000 1.028 15 H CA -0.974 55.037 56.048 -0.061 0.000 1.215 15 H CB 1.368 31.086 29.762 -0.075 0.000 1.414 15 H HN 0.382 nan 8.280 nan 0.000 0.480 16 K N 3.486 123.904 120.400 0.030 0.000 2.268 16 K HA 0.297 4.612 4.320 -0.007 0.000 0.276 16 K C -0.767 175.744 176.600 -0.149 0.000 1.080 16 K CA -0.474 55.783 56.287 -0.051 0.000 0.910 16 K CB 1.555 34.027 32.500 -0.047 0.000 1.163 16 K HN 0.221 nan 8.250 nan 0.000 0.465 17 V N 4.978 124.804 119.914 -0.147 0.000 2.483 17 V HA 0.379 4.495 4.120 -0.007 0.000 0.295 17 V C -0.121 175.821 176.094 -0.253 0.000 1.035 17 V CA -0.881 61.283 62.300 -0.227 0.000 0.896 17 V CB 1.476 33.228 31.823 -0.119 0.000 0.986 17 V HN 0.588 nan 8.190 nan 0.000 0.447 18 I N 5.308 125.627 120.570 -0.418 0.000 2.406 18 I HA 0.454 4.620 4.170 -0.007 0.000 0.290 18 I C -0.267 175.733 176.117 -0.194 0.000 0.999 18 I CA -0.786 60.334 61.300 -0.299 0.000 1.124 18 I CB 1.861 39.614 38.000 -0.412 0.000 1.289 18 I HN 0.427 nan 8.210 nan 0.000 0.441 19 M N 7.164 126.709 119.600 -0.092 0.000 2.108 19 M HA 0.444 4.919 4.480 -0.007 0.000 0.354 19 M C -0.046 176.211 176.300 -0.072 0.000 1.229 19 M CA -0.596 54.644 55.300 -0.099 0.000 1.081 19 M CB 1.151 33.719 32.600 -0.054 0.000 1.606 19 M HN 0.435 nan 8.290 nan 0.000 0.467 20 V N 0.460 120.273 119.914 -0.168 0.000 3.074 20 V HA 1.150 5.266 4.120 -0.007 0.000 0.314 20 V C -0.080 175.663 176.094 -0.585 0.000 1.117 20 V CA -0.461 61.645 62.300 -0.323 0.000 1.014 20 V CB 1.844 33.492 31.823 -0.291 0.000 1.057 20 V HN 1.072 nan 8.190 nan 0.000 0.438 21 G N 0.929 109.077 108.800 -1.087 0.000 2.345 21 G HA2 0.499 4.455 3.960 -0.007 0.000 0.310 21 G HA3 0.499 4.455 3.960 -0.007 0.000 0.310 21 G C -0.564 174.200 174.900 -0.227 0.000 1.476 21 G CA -0.210 44.444 45.100 -0.744 0.000 0.978 21 G HN 1.949 nan 8.290 nan 0.000 0.656 22 S N -0.474 115.336 115.700 0.184 0.000 2.606 22 S HA 0.634 5.099 4.470 -0.007 0.000 0.257 22 S C 1.180 175.890 174.600 0.183 0.000 1.327 22 S CA 0.312 58.695 58.200 0.305 0.000 0.984 22 S CB 0.880 64.270 63.200 0.317 0.000 0.941 22 S HN 2.155 nan 8.310 nan 0.000 0.576 23 G N -1.036 107.869 108.800 0.176 0.000 2.380 23 G HA2 0.446 4.402 3.960 -0.007 0.000 0.242 23 G HA3 0.446 4.402 3.960 -0.007 0.000 0.242 23 G C 1.113 176.086 174.900 0.122 0.000 1.298 23 G CA -0.220 44.962 45.100 0.137 0.000 0.878 23 G HN 2.062 nan 8.290 nan 0.000 0.542 24 G N -0.058 108.808 108.800 0.110 0.000 2.168 24 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.263 24 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.263 24 G C 1.243 176.203 174.900 0.099 0.000 0.977 24 G CA 1.048 46.209 45.100 0.102 0.000 0.659 24 G HN 1.924 nan 8.290 nan 0.000 0.533 25 V N -2.886 117.086 119.914 0.096 0.000 2.871 25 V HA 0.520 4.635 4.120 -0.007 0.000 0.256 25 V C 1.944 178.066 176.094 0.046 0.000 1.082 25 V CA 1.795 64.143 62.300 0.081 0.000 1.105 25 V CB -0.120 31.758 31.823 0.091 0.000 0.713 25 V HN 2.207 nan 8.190 nan 0.000 0.473 26 G N -0.157 108.676 108.800 0.055 0.000 2.155 26 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.130 26 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.130 26 G C 0.556 175.473 174.900 0.027 0.000 1.027 26 G CA 0.201 45.334 45.100 0.054 0.000 0.705 26 G HN 0.437 nan 8.290 nan 0.000 0.496 27 K N 0.634 121.044 120.400 0.017 0.000 2.009 27 K HA -0.059 4.257 4.320 -0.007 0.000 0.210 27 K C 2.591 179.183 176.600 -0.014 0.000 1.049 27 K CA 1.826 58.110 56.287 -0.005 0.000 0.929 27 K CB -0.229 32.271 32.500 0.000 0.000 0.714 27 K HN 0.295 nan 8.250 nan 0.000 0.440 28 S N 0.778 116.470 115.700 -0.013 0.000 2.368 28 S HA -0.111 4.354 4.470 -0.007 0.000 0.224 28 S C 2.156 176.665 174.600 -0.151 0.000 1.029 28 S CA 1.145 59.258 58.200 -0.146 0.000 0.988 28 S CB -0.216 62.918 63.200 -0.110 0.000 0.838 28 S HN 0.436 nan 8.310 nan 0.000 0.462 29 A N 1.371 124.185 122.820 -0.010 0.000 1.933 29 A HA 0.004 4.320 4.320 -0.007 0.000 0.218 29 A C 2.112 179.744 177.584 0.080 0.000 1.175 29 A CA 1.098 53.182 52.037 0.078 0.000 0.628 29 A CB -0.690 18.452 19.000 0.236 0.000 0.814 29 A HN 0.441 nan 8.150 nan 0.000 0.444 30 L N -0.891 120.371 121.223 0.065 0.000 2.056 30 L HA -0.148 4.187 4.340 -0.007 0.000 0.207 30 L C 2.820 179.772 176.870 0.137 0.000 1.078 30 L CA 1.742 56.653 54.840 0.118 0.000 0.749 30 L CB -0.818 41.298 42.059 0.096 0.000 0.901 30 L HN 0.347 nan 8.230 nan 0.000 0.433 31 T N 0.277 114.839 114.554 0.015 0.000 2.708 31 T HA -0.169 4.177 4.350 -0.007 0.000 0.266 31 T C 1.923 176.411 174.700 -0.352 0.000 1.037 31 T CA 1.296 63.285 62.100 -0.184 0.000 1.146 31 T CB -0.254 68.409 68.868 -0.341 0.000 0.865 31 T HN 0.186 nan 8.240 nan 0.000 0.435 32 L N 0.637 121.675 121.223 -0.310 0.000 2.201 32 L HA -0.053 4.283 4.340 -0.007 0.000 0.212 32 L C 3.006 179.826 176.870 -0.082 0.000 1.105 32 L CA 0.851 55.559 54.840 -0.220 0.000 0.775 32 L CB -0.447 41.542 42.059 -0.116 0.000 0.913 32 L HN 0.168 nan 8.230 nan 0.000 0.440 33 Q N -0.536 119.257 119.800 -0.012 0.000 2.079 33 Q HA -0.191 4.144 4.340 -0.007 0.000 0.200 33 Q C 2.178 178.157 176.000 -0.035 0.000 0.974 33 Q CA 1.647 57.470 55.803 0.035 0.000 0.840 33 Q CB -0.289 28.503 28.738 0.089 0.000 0.898 33 Q HN 0.422 nan 8.270 nan 0.000 0.430 34 F N 0.764 120.578 119.950 -0.226 0.000 2.134 34 F HA -0.207 4.315 4.527 -0.009 0.000 0.299 34 F C 2.057 177.610 175.800 -0.412 0.000 1.097 34 F CA 1.213 58.998 58.000 -0.358 0.000 1.264 34 F CB -0.055 38.444 39.000 -0.835 0.000 1.001 34 F HN 0.010 nan 8.300 nan 0.000 0.479 35 M N -1.155 118.102 119.600 -0.572 0.000 2.123 35 M HA -0.144 4.331 4.480 -0.007 0.000 0.263 35 M C 1.398 177.188 176.300 -0.850 0.000 1.069 35 M CA 1.809 56.584 55.300 -0.875 0.000 1.133 35 M CB -1.268 30.625 32.600 -1.180 0.000 1.356 35 M HN 0.275 nan 8.290 nan 0.000 0.415 36 Y N -1.157 119.043 120.300 -0.167 0.000 2.588 36 Y HA 0.168 4.714 4.550 -0.007 0.000 0.247 36 Y C 0.160 176.012 175.900 -0.078 0.000 1.157 36 Y CA -0.782 57.255 58.100 -0.105 0.000 1.215 36 Y CB 0.387 38.811 38.460 -0.060 0.000 1.245 36 Y HN 0.258 nan 8.280 nan 0.000 0.534 37 D N 2.057 122.463 120.400 0.010 0.000 2.689 37 D HA -0.222 4.414 4.640 -0.007 0.000 0.237 37 D C -0.637 175.703 176.300 0.066 0.000 1.148 37 D CA 1.055 55.066 54.000 0.017 0.000 0.656 37 D CB -0.819 39.976 40.800 -0.007 0.000 1.050 37 D HN 0.611 nan 8.370 nan 0.000 0.426 38 E N -0.315 119.947 120.200 0.103 0.000 2.356 38 E HA 0.379 4.725 4.350 -0.007 0.000 0.275 38 E C -0.977 175.740 176.600 0.195 0.000 0.904 38 E CA -1.022 55.455 56.400 0.127 0.000 0.757 38 E CB 1.108 30.870 29.700 0.102 0.000 1.232 38 E HN 0.081 nan 8.360 nan 0.000 0.442 39 F N 3.342 123.304 119.950 0.020 0.000 2.350 39 F HA 0.310 4.836 4.527 -0.003 0.000 0.365 39 F C -0.992 174.825 175.800 0.028 0.000 1.122 39 F CA -0.918 57.093 58.000 0.019 0.000 1.139 39 F CB 0.477 39.486 39.000 0.015 0.000 1.220 39 F HN 0.099 nan 8.300 nan 0.000 0.499 40 V N 7.730 127.572 119.914 -0.119 0.000 2.364 40 V HA 0.193 4.309 4.120 -0.007 0.000 0.272 40 V C 0.569 176.435 176.094 -0.381 0.000 1.036 40 V CA -0.265 61.918 62.300 -0.195 0.000 0.880 40 V CB 1.061 32.873 31.823 -0.019 0.000 0.991 40 V HN 0.735 nan 8.190 nan 0.000 0.460 41 E N 2.377 122.299 120.200 -0.464 0.000 2.472 41 E HA 0.009 4.355 4.350 -0.007 0.000 0.196 41 E C 0.069 176.584 176.600 -0.141 0.000 1.033 41 E CA 0.364 56.514 56.400 -0.417 0.000 0.886 41 E CB 0.373 29.780 29.700 -0.488 0.000 0.944 41 E HN 0.923 nan 8.360 nan 0.000 0.492 42 D N -0.564 119.799 120.400 -0.061 0.000 2.650 42 D HA -0.057 4.578 4.640 -0.007 0.000 0.265 42 D C -0.510 175.822 176.300 0.052 0.000 1.339 42 D CA -0.682 53.315 54.000 -0.005 0.000 0.816 42 D CB -0.912 39.873 40.800 -0.024 0.000 1.091 42 D HN -0.017 nan 8.370 nan 0.000 0.483 43 Y N 2.103 122.387 120.300 -0.026 0.000 2.544 43 Y HA 0.195 4.747 4.550 0.003 0.000 0.330 43 Y C 0.743 176.658 175.900 0.025 0.000 1.136 43 Y CA -0.568 57.539 58.100 0.012 0.000 1.417 43 Y CB 0.645 39.124 38.460 0.031 0.000 1.229 43 Y HN -0.091 nan 8.280 nan 0.000 0.532 44 E N 8.425 128.374 120.200 -0.417 0.000 3.072 44 E HA -0.110 4.235 4.350 -0.007 0.000 0.241 44 E C -2.092 174.449 176.600 -0.098 0.000 0.962 44 E CA -0.626 55.617 56.400 -0.263 0.000 0.955 44 E CB 0.646 30.145 29.700 -0.335 0.000 0.899 44 E HN 0.482 nan 8.360 nan 0.000 0.547 45 P HA -0.169 nan 4.420 nan 0.000 0.217 45 P C 0.775 178.121 177.300 0.077 0.000 1.148 45 P CA 1.961 65.103 63.100 0.071 0.000 0.828 45 P CB 0.123 31.858 31.700 0.058 0.000 0.783 46 T N -4.970 109.607 114.554 0.038 0.000 3.107 46 T HA 0.088 4.434 4.350 -0.007 0.000 0.249 46 T C 0.617 175.350 174.700 0.055 0.000 1.096 46 T CA -0.249 61.882 62.100 0.051 0.000 1.012 46 T CB -0.386 68.501 68.868 0.032 0.000 0.977 46 T HN -0.017 nan 8.240 nan 0.000 0.527 47 K N 1.799 122.223 120.400 0.039 0.000 2.262 47 K HA 0.611 4.927 4.320 -0.007 0.000 0.282 47 K C -0.649 176.066 176.600 0.193 0.000 1.066 47 K CA -0.562 55.759 56.287 0.058 0.000 0.901 47 K CB 0.643 33.080 32.500 -0.104 0.000 1.089 47 K HN 0.290 nan 8.250 nan 0.000 0.476 48 A N 4.134 127.046 122.820 0.154 0.000 2.305 48 A HA 0.444 4.759 4.320 -0.007 0.000 0.322 48 A C -0.927 176.735 177.584 0.130 0.000 1.187 48 A CA -0.514 51.617 52.037 0.156 0.000 0.825 48 A CB 0.980 20.052 19.000 0.119 0.000 1.164 48 A HN 0.842 nan 8.150 nan 0.000 0.498 49 D N -0.120 120.362 120.400 0.135 0.000 2.615 49 D HA 0.571 5.207 4.640 -0.007 0.000 0.267 49 D C -0.842 175.439 176.300 -0.031 0.000 1.236 49 D CA 0.070 54.086 54.000 0.025 0.000 0.839 49 D CB 2.304 43.118 40.800 0.023 0.000 1.380 49 D HN 0.627 nan 8.370 nan 0.000 0.433 50 S N 0.283 115.865 115.700 -0.196 0.000 2.532 50 S HA 0.795 5.260 4.470 -0.007 0.000 0.301 50 S C -1.181 173.212 174.600 -0.344 0.000 1.083 50 S CA -0.547 57.572 58.200 -0.135 0.000 1.025 50 S CB 1.301 64.440 63.200 -0.102 0.000 1.056 50 S HN 0.366 nan 8.310 nan 0.000 0.494 51 Y N 0.162 120.440 120.300 -0.037 0.000 2.512 51 Y HA 0.718 5.263 4.550 -0.009 0.000 0.348 51 Y C 0.254 176.119 175.900 -0.058 0.000 0.990 51 Y CA -0.901 57.172 58.100 -0.045 0.000 1.033 51 Y CB 2.174 40.584 38.460 -0.084 0.000 1.259 51 Y HN 0.857 nan 8.280 nan 0.000 0.461 52 R N 2.622 123.172 120.500 0.082 0.000 2.651 52 R HA 0.679 5.015 4.340 -0.007 0.000 0.278 52 R C -1.827 174.472 176.300 -0.002 0.000 1.010 52 R CA -0.884 55.230 56.100 0.024 0.000 0.896 52 R CB 1.813 32.113 30.300 -0.000 0.000 1.211 52 R HN 0.850 nan 8.270 nan 0.000 0.456 53 K N 2.292 122.677 120.400 -0.025 0.000 2.578 53 K HA 0.354 4.669 4.320 -0.007 0.000 0.269 53 K C -1.651 174.916 176.600 -0.055 0.000 0.941 53 K CA -1.058 55.196 56.287 -0.055 0.000 0.847 53 K CB 1.927 34.352 32.500 -0.125 0.000 1.397 53 K HN 0.361 nan 8.250 nan 0.000 0.422 54 K N 1.994 122.361 120.400 -0.055 0.000 2.201 54 K HA 0.452 4.767 4.320 -0.007 0.000 0.278 54 K C -0.369 176.207 176.600 -0.041 0.000 1.027 54 K CA -0.841 55.417 56.287 -0.048 0.000 0.909 54 K CB 1.691 34.169 32.500 -0.037 0.000 1.062 54 K HN 0.522 nan 8.250 nan 0.000 0.465 55 V N -1.043 118.857 119.914 -0.023 0.000 3.130 55 V HA 0.521 4.637 4.120 -0.007 0.000 0.310 55 V C -0.658 175.484 176.094 0.080 0.000 1.158 55 V CA -1.117 61.207 62.300 0.039 0.000 1.029 55 V CB 1.921 33.784 31.823 0.067 0.000 1.057 55 V HN 0.364 nan 8.190 nan 0.000 0.436 56 V N 3.016 123.024 119.914 0.156 0.000 2.364 56 V HA 0.470 4.586 4.120 -0.007 0.000 0.272 56 V C -0.275 175.986 176.094 0.279 0.000 1.036 56 V CA -0.157 62.232 62.300 0.148 0.000 0.880 56 V CB 0.959 32.840 31.823 0.097 0.000 0.991 56 V HN 0.788 nan 8.190 nan 0.000 0.460 57 L N 5.416 126.772 121.223 0.222 0.000 2.294 57 L HA 0.583 4.919 4.340 -0.007 0.000 0.283 57 L C 0.131 177.110 176.870 0.180 0.000 1.015 57 L CA 0.178 55.193 54.840 0.291 0.000 0.831 57 L CB 0.675 42.869 42.059 0.225 0.000 1.217 57 L HN 0.709 nan 8.230 nan 0.000 0.420 58 D N 4.810 125.305 120.400 0.158 0.000 2.697 58 D HA -0.212 4.424 4.640 -0.007 0.000 0.235 58 D C 1.130 177.473 176.300 0.070 0.000 1.167 58 D CA 1.423 55.480 54.000 0.094 0.000 0.656 58 D CB -0.997 39.859 40.800 0.092 0.000 1.025 58 D HN 1.209 nan 8.370 nan 0.000 0.419 59 G N -0.431 108.406 108.800 0.063 0.000 2.184 59 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.264 59 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.264 59 G C -0.078 174.848 174.900 0.044 0.000 0.975 59 G CA 0.500 45.627 45.100 0.045 0.000 0.642 59 G HN 0.470 nan 8.290 nan 0.000 0.536 60 E N 0.410 120.644 120.200 0.056 0.000 2.224 60 E HA 0.356 4.702 4.350 -0.007 0.000 0.265 60 E C -0.382 176.240 176.600 0.036 0.000 0.878 60 E CA -0.737 55.688 56.400 0.041 0.000 0.759 60 E CB 1.976 31.703 29.700 0.045 0.000 1.164 60 E HN 0.495 nan 8.360 nan 0.000 0.414 61 E N 2.501 122.710 120.200 0.015 0.000 2.324 61 E HA 0.251 4.596 4.350 -0.007 0.000 0.271 61 E C -0.415 176.163 176.600 -0.036 0.000 1.028 61 E CA -0.421 55.980 56.400 0.001 0.000 0.890 61 E CB 0.787 30.484 29.700 -0.004 0.000 1.004 61 E HN 0.351 nan 8.360 nan 0.000 0.431 62 V N 1.375 121.250 119.914 -0.065 0.000 3.141 62 V HA 0.525 4.640 4.120 -0.007 0.000 0.312 62 V C -1.063 174.937 176.094 -0.157 0.000 1.157 62 V CA -1.141 61.062 62.300 -0.162 0.000 1.041 62 V CB 1.823 33.475 31.823 -0.286 0.000 1.071 62 V HN 0.675 nan 8.190 nan 0.000 0.441 63 Q N 1.367 121.044 119.800 -0.205 0.000 2.322 63 Q HA 0.667 5.002 4.340 -0.007 0.000 0.265 63 Q C -1.165 174.747 176.000 -0.147 0.000 0.985 63 Q CA -0.345 55.376 55.803 -0.136 0.000 0.849 63 Q CB 1.630 30.309 28.738 -0.099 0.000 1.274 63 Q HN 0.965 nan 8.270 nan 0.000 0.449 64 I N 2.984 123.503 120.570 -0.085 0.000 2.412 64 I HA 0.449 4.615 4.170 -0.007 0.000 0.296 64 I C -1.270 174.832 176.117 -0.025 0.000 0.987 64 I CA -0.474 60.796 61.300 -0.050 0.000 1.180 64 I CB 1.179 39.152 38.000 -0.046 0.000 1.340 64 I HN 0.666 nan 8.210 nan 0.000 0.455 65 D N 8.582 128.972 120.400 -0.018 0.000 2.502 65 D HA 0.404 5.039 4.640 -0.007 0.000 0.249 65 D C -1.120 175.173 176.300 -0.012 0.000 1.092 65 D CA -0.361 53.634 54.000 -0.009 0.000 0.839 65 D CB 1.669 42.461 40.800 -0.014 0.000 1.264 65 D HN 0.415 nan 8.370 nan 0.000 0.511 66 I N 3.918 124.502 120.570 0.023 0.000 2.389 66 I HA 0.211 4.377 4.170 -0.007 0.000 0.288 66 I C -0.453 175.703 176.117 0.065 0.000 0.999 66 I CA -1.025 60.295 61.300 0.032 0.000 1.129 66 I CB 2.037 40.055 38.000 0.030 0.000 1.288 66 I HN 0.223 nan 8.210 nan 0.000 0.444 67 L N 6.553 127.773 121.223 -0.005 0.000 2.262 67 L HA 0.399 4.735 4.340 -0.007 0.000 0.288 67 L C -0.439 176.440 176.870 0.016 0.000 1.035 67 L CA 0.016 54.839 54.840 -0.030 0.000 0.820 67 L CB 0.824 42.799 42.059 -0.140 0.000 1.204 67 L HN 0.447 nan 8.230 nan 0.000 0.424 68 D N 3.422 123.877 120.400 0.091 0.000 2.441 68 D HA 0.211 4.847 4.640 -0.007 0.000 0.221 68 D C 0.027 176.387 176.300 0.101 0.000 1.156 68 D CA -0.124 53.935 54.000 0.099 0.000 0.896 68 D CB 0.634 41.528 40.800 0.155 0.000 1.028 68 D HN 0.671 nan 8.370 nan 0.000 0.509 69 T N 0.637 115.243 114.554 0.086 0.000 2.868 69 T HA 0.694 5.039 4.350 -0.007 0.000 0.292 69 T C 0.211 174.997 174.700 0.144 0.000 1.028 69 T CA -0.590 61.584 62.100 0.124 0.000 1.059 69 T CB 1.623 70.604 68.868 0.187 0.000 0.991 69 T HN 0.400 nan 8.240 nan 0.000 0.531 76 A N 0.630 123.402 122.820 -0.080 0.000 1.908 76 A HA 0.188 4.504 4.320 -0.007 0.000 0.218 76 A C 2.543 180.055 177.584 -0.120 0.000 1.181 76 A CA 3.318 55.297 52.037 -0.097 0.000 0.627 76 A CB -1.324 17.632 19.000 -0.073 0.000 0.818 76 A HN 2.492 nan 8.150 nan 0.000 0.445 77 A N -0.024 122.732 122.820 -0.106 0.000 1.902 77 A HA -0.065 4.250 4.320 -0.007 0.000 0.217 77 A C 2.007 179.487 177.584 -0.172 0.000 1.181 77 A CA 1.627 53.597 52.037 -0.111 0.000 0.623 77 A CB -0.493 18.455 19.000 -0.086 0.000 0.818 77 A HN 0.422 nan 8.150 nan 0.000 0.443 78 I N -0.317 120.122 120.570 -0.219 0.000 2.179 78 I HA -0.193 3.973 4.170 -0.007 0.000 0.242 78 I C 2.581 178.379 176.117 -0.532 0.000 1.088 78 I CA 1.536 62.598 61.300 -0.395 0.000 1.357 78 I CB -1.262 36.529 38.000 -0.348 0.000 1.051 78 I HN 0.382 nan 8.210 nan 0.000 0.409 79 R N 1.338 121.643 120.500 -0.325 0.000 2.073 79 R HA -0.192 4.143 4.340 -0.007 0.000 0.234 79 R C 1.734 177.822 176.300 -0.354 0.000 1.134 79 R CA 1.897 57.820 56.100 -0.296 0.000 0.952 79 R CB -0.515 29.606 30.300 -0.297 0.000 0.850 79 R HN 0.289 nan 8.270 nan 0.000 0.433 80 D N 0.565 120.808 120.400 -0.262 0.000 2.123 80 D HA -0.127 4.509 4.640 -0.007 0.000 0.196 80 D C 1.621 177.922 176.300 0.002 0.000 0.992 80 D CA 1.014 54.937 54.000 -0.129 0.000 0.833 80 D CB -0.354 40.399 40.800 -0.079 0.000 0.954 80 D HN 0.257 nan 8.370 nan 0.000 0.455 81 N N -0.363 118.302 118.700 -0.060 0.000 2.188 81 N HA -0.123 4.612 4.740 -0.007 0.000 0.184 81 N C 1.858 177.466 175.510 0.163 0.000 1.018 81 N CA 0.579 53.634 53.050 0.008 0.000 0.858 81 N CB -0.355 38.081 38.487 -0.085 0.000 0.989 81 N HN 0.457 nan 8.380 nan 0.000 0.426 82 Y N -0.041 120.324 120.300 0.109 0.000 2.181 82 Y HA -0.115 4.430 4.550 -0.009 0.000 0.288 82 Y C 2.183 178.319 175.900 0.394 0.000 1.146 82 Y CA 0.573 58.791 58.100 0.197 0.000 1.164 82 Y CB -0.272 38.300 38.460 0.186 0.000 0.982 82 Y HN 0.012 nan 8.280 nan 0.000 0.515 83 F N -0.429 119.731 119.950 0.349 0.000 2.186 83 F HA -0.211 4.311 4.527 -0.008 0.000 0.299 83 F C 2.618 178.619 175.800 0.334 0.000 1.090 83 F CA 0.501 58.746 58.000 0.408 0.000 1.307 83 F CB -0.190 38.999 39.000 0.314 0.000 1.019 83 F HN -0.066 nan 8.300 nan 0.000 0.489 84 R N 0.905 121.650 120.500 0.408 0.000 2.096 84 R HA -0.165 4.170 4.340 -0.007 0.000 0.235 84 R C 2.356 178.780 176.300 0.206 0.000 1.127 84 R CA 1.778 58.031 56.100 0.254 0.000 0.968 84 R CB -0.286 30.114 30.300 0.166 0.000 0.861 84 R HN 0.255 nan 8.270 nan 0.000 0.440 85 S N -0.930 114.894 115.700 0.207 0.000 2.436 85 S HA 0.070 4.535 4.470 -0.007 0.000 0.228 85 S C 1.136 175.787 174.600 0.086 0.000 1.014 85 S CA 0.239 58.523 58.200 0.140 0.000 0.950 85 S CB -0.296 62.995 63.200 0.152 0.000 0.784 85 S HN 0.363 nan 8.310 nan 0.000 0.504 86 G N 0.681 109.528 108.800 0.080 0.000 2.432 86 G HA2 0.336 4.292 3.960 -0.007 0.000 0.239 86 G HA3 0.336 4.292 3.960 -0.007 0.000 0.239 86 G C 0.162 174.975 174.900 -0.145 0.000 1.291 86 G CA -0.424 44.581 45.100 -0.158 0.000 0.863 86 G HN 0.509 nan 8.290 nan 0.000 0.560 87 E N 0.692 120.765 120.200 -0.213 0.000 2.413 87 E HA 0.220 4.566 4.350 -0.007 0.000 0.203 87 E C 1.130 177.652 176.600 -0.130 0.000 0.957 87 E CA 0.344 56.684 56.400 -0.101 0.000 0.950 87 E CB 0.922 30.582 29.700 -0.067 0.000 0.957 87 E HN 0.561 nan 8.360 nan 0.000 0.497 88 G N 0.435 109.024 108.800 -0.352 0.000 2.696 88 G HA2 0.549 4.504 3.960 -0.007 0.000 0.295 88 G HA3 0.549 4.504 3.960 -0.007 0.000 0.295 88 G C -1.578 172.965 174.900 -0.594 0.000 1.398 88 G CA -0.660 44.290 45.100 -0.250 0.000 0.920 88 G HN -0.058 nan 8.290 nan 0.000 0.492 89 F N -0.015 119.820 119.950 -0.193 0.000 2.540 89 F HA 0.559 5.082 4.527 -0.008 0.000 0.317 89 F C 0.028 175.537 175.800 -0.485 0.000 1.104 89 F CA -0.876 56.923 58.000 -0.336 0.000 0.913 89 F CB 2.500 41.268 39.000 -0.387 0.000 1.170 89 F HN 0.111 nan 8.300 nan 0.000 0.450 90 L N 3.269 124.304 121.223 -0.314 0.000 2.277 90 L HA 0.345 4.681 4.340 -0.007 0.000 0.284 90 L C -0.694 175.954 176.870 -0.370 0.000 1.028 90 L CA -0.544 54.060 54.840 -0.393 0.000 0.835 90 L CB 1.268 43.055 42.059 -0.452 0.000 1.215 90 L HN 0.693 nan 8.230 nan 0.000 0.425 91 C N 5.775 124.793 119.300 -0.470 0.000 2.192 91 C HA 0.487 4.943 4.460 -0.007 0.000 0.337 91 C C 0.443 175.400 174.990 -0.055 0.000 1.103 91 C CA -0.457 58.377 59.018 -0.307 0.000 1.581 91 C CB -0.487 27.034 27.740 -0.364 0.000 2.070 91 C HN 0.530 nan 8.230 nan 0.000 0.485 92 V N 7.551 127.416 119.914 -0.082 0.000 2.539 92 V HA 0.662 4.777 4.120 -0.007 0.000 0.292 92 V C -0.005 176.182 176.094 0.155 0.000 1.045 92 V CA -0.240 62.053 62.300 -0.012 0.000 0.945 92 V CB 1.046 32.809 31.823 -0.101 0.000 0.993 92 V HN 0.786 nan 8.190 nan 0.000 0.464 93 F N 1.207 121.213 119.950 0.094 0.000 2.664 93 F HA 0.815 5.337 4.527 -0.008 0.000 0.317 93 F C -0.304 175.575 175.800 0.131 0.000 1.108 93 F CA -1.114 56.974 58.000 0.147 0.000 0.957 93 F CB 1.832 40.986 39.000 0.258 0.000 1.365 93 F HN 0.359 nan 8.300 nan 0.000 0.475 94 S N 1.633 117.470 115.700 0.229 0.000 2.462 94 S HA 0.401 4.866 4.470 -0.007 0.000 0.294 94 S C 0.994 175.719 174.600 0.209 0.000 1.144 94 S CA -0.693 57.554 58.200 0.079 0.000 1.088 94 S CB 0.485 63.756 63.200 0.119 0.000 1.009 94 S HN 0.861 nan 8.310 nan 0.000 0.484 95 I N 3.059 123.658 120.570 0.048 0.000 2.916 95 I HA 0.023 4.188 4.170 -0.007 0.000 0.267 95 I C 1.646 177.844 176.117 0.136 0.000 1.263 95 I CA 1.403 62.802 61.300 0.166 0.000 1.471 95 I CB -0.799 37.242 38.000 0.068 0.000 1.089 95 I HN 0.696 nan 8.210 nan 0.000 0.468 96 T N -2.170 112.451 114.554 0.112 0.000 3.086 96 T HA 0.142 4.488 4.350 -0.007 0.000 0.250 96 T C 0.581 175.346 174.700 0.108 0.000 1.074 96 T CA -0.171 61.984 62.100 0.090 0.000 0.988 96 T CB -0.141 68.768 68.868 0.068 0.000 0.988 96 T HN 0.597 nan 8.240 nan 0.000 0.530 97 E N 1.581 121.875 120.200 0.156 0.000 2.325 97 E HA 0.338 4.683 4.350 -0.007 0.000 0.248 97 E C 1.285 178.000 176.600 0.192 0.000 0.912 97 E CA -0.526 55.967 56.400 0.155 0.000 0.782 97 E CB 1.099 30.893 29.700 0.156 0.000 1.264 97 E HN 0.432 nan 8.360 nan 0.000 0.417 98 M N 2.043 121.728 119.600 0.143 0.000 2.149 98 M HA -0.144 4.332 4.480 -0.007 0.000 0.261 98 M C 0.785 177.193 176.300 0.180 0.000 1.064 98 M CA 1.622 57.011 55.300 0.147 0.000 1.102 98 M CB -0.291 32.364 32.600 0.091 0.000 1.369 98 M HN 0.252 nan 8.290 nan 0.000 0.408 99 E N 1.661 121.948 120.200 0.145 0.000 2.153 99 E HA -0.125 4.221 4.350 -0.007 0.000 0.194 99 E C 2.384 179.080 176.600 0.160 0.000 0.988 99 E CA 1.860 58.337 56.400 0.128 0.000 0.811 99 E CB -0.273 29.490 29.700 0.104 0.000 0.746 99 E HN 0.816 nan 8.360 nan 0.000 0.466 100 S N -0.166 115.664 115.700 0.217 0.000 2.402 100 S HA -0.139 4.327 4.470 -0.007 0.000 0.229 100 S C 1.910 176.682 174.600 0.287 0.000 1.021 100 S CA 0.519 58.884 58.200 0.275 0.000 0.974 100 S CB -0.394 62.995 63.200 0.316 0.000 0.800 100 S HN 0.328 nan 8.310 nan 0.000 0.484 101 F N 2.970 122.941 119.950 0.034 0.000 2.163 101 F HA 0.267 4.790 4.527 -0.008 0.000 0.297 101 F C 2.481 178.188 175.800 -0.156 0.000 1.094 101 F CA 0.607 58.405 58.000 -0.336 0.000 1.290 101 F CB -0.953 37.713 39.000 -0.557 0.000 1.017 101 F HN 0.273 nan 8.300 nan 0.000 0.483 102 A N 0.693 123.452 122.820 -0.103 0.000 1.908 102 A HA -0.094 4.221 4.320 -0.007 0.000 0.218 102 A C 2.383 179.908 177.584 -0.098 0.000 1.181 102 A CA 1.793 53.736 52.037 -0.155 0.000 0.627 102 A CB -1.613 17.383 19.000 -0.006 0.000 0.818 102 A HN 0.506 nan 8.150 nan 0.000 0.445 103 A N -0.194 122.643 122.820 0.028 0.000 2.125 103 A HA -0.051 4.264 4.320 -0.007 0.000 0.219 103 A C 2.282 180.003 177.584 0.228 0.000 1.156 103 A CA 2.184 54.288 52.037 0.111 0.000 0.671 103 A CB -1.336 17.801 19.000 0.228 0.000 0.794 103 A HN 0.815 nan 8.150 nan 0.000 0.459 104 T N -2.331 112.344 114.554 0.202 0.000 2.881 104 T HA 0.025 4.370 4.350 -0.007 0.000 0.270 104 T C 1.810 176.746 174.700 0.393 0.000 1.068 104 T CA 1.432 63.764 62.100 0.386 0.000 1.131 104 T CB -0.472 68.561 68.868 0.275 0.000 0.871 104 T HN 0.546 nan 8.240 nan 0.000 0.479 105 A N 2.077 125.030 122.820 0.223 0.000 1.969 105 A HA -0.061 4.254 4.320 -0.007 0.000 0.218 105 A C 2.130 179.726 177.584 0.019 0.000 1.169 105 A CA 1.521 53.673 52.037 0.192 0.000 0.635 105 A CB -0.588 18.483 19.000 0.119 0.000 0.810 105 A HN 0.489 nan 8.150 nan 0.000 0.445 106 D N -0.465 119.916 120.400 -0.033 0.000 2.097 106 D HA -0.106 4.530 4.640 -0.007 0.000 0.197 106 D C 1.567 177.747 176.300 -0.199 0.000 0.984 106 D CA 1.155 55.048 54.000 -0.179 0.000 0.826 106 D CB -0.528 40.071 40.800 -0.336 0.000 0.973 106 D HN 0.530 nan 8.370 nan 0.000 0.460 107 F N 0.726 120.712 119.950 0.060 0.000 2.186 107 F HA -0.080 4.441 4.527 -0.008 0.000 0.299 107 F C 2.507 178.291 175.800 -0.028 0.000 1.090 107 F CA 0.524 58.571 58.000 0.078 0.000 1.307 107 F CB -0.169 38.898 39.000 0.113 0.000 1.019 107 F HN -0.157 nan 8.300 nan 0.000 0.489 108 R N 1.071 121.597 120.500 0.044 0.000 2.083 108 R HA -0.186 4.150 4.340 -0.007 0.000 0.237 108 R C 2.207 178.329 176.300 -0.297 0.000 1.137 108 R CA 1.763 57.678 56.100 -0.308 0.000 0.951 108 R CB -0.777 28.978 30.300 -0.909 0.000 0.851 108 R HN 0.226 nan 8.270 nan 0.000 0.434 109 E N 0.554 120.630 120.200 -0.207 0.000 2.077 109 E HA -0.235 4.111 4.350 -0.007 0.000 0.193 109 E C 1.762 178.308 176.600 -0.091 0.000 0.989 109 E CA 1.694 57.999 56.400 -0.158 0.000 0.800 109 E CB -0.020 29.610 29.700 -0.118 0.000 0.746 109 E HN 0.596 nan 8.360 nan 0.000 0.452 110 Q N 0.042 119.829 119.800 -0.022 0.000 2.079 110 Q HA -0.095 4.241 4.340 -0.007 0.000 0.200 110 Q C 2.503 178.581 176.000 0.130 0.000 0.974 110 Q CA 1.560 57.419 55.803 0.092 0.000 0.840 110 Q CB -0.103 28.773 28.738 0.230 0.000 0.898 110 Q HN 0.344 nan 8.270 nan 0.000 0.430 111 I N 0.546 121.106 120.570 -0.018 0.000 2.179 111 I HA -0.289 3.877 4.170 -0.007 0.000 0.242 111 I C 2.126 178.124 176.117 -0.197 0.000 1.088 111 I CA 1.117 62.245 61.300 -0.286 0.000 1.357 111 I CB -0.222 37.358 38.000 -0.699 0.000 1.051 111 I HN 0.204 nan 8.210 nan 0.000 0.409 112 L N 0.196 121.299 121.223 -0.200 0.000 2.093 112 L HA -0.183 4.152 4.340 -0.007 0.000 0.208 112 L C 2.763 179.581 176.870 -0.088 0.000 1.085 112 L CA 1.107 55.846 54.840 -0.168 0.000 0.755 112 L CB -0.571 41.356 42.059 -0.219 0.000 0.904 112 L HN 0.250 nan 8.230 nan 0.000 0.435 113 R N 0.120 120.585 120.500 -0.059 0.000 2.073 113 R HA -0.148 4.187 4.340 -0.007 0.000 0.234 113 R C 2.146 178.449 176.300 0.006 0.000 1.134 113 R CA 1.732 57.817 56.100 -0.026 0.000 0.952 113 R CB -0.174 30.116 30.300 -0.016 0.000 0.850 113 R HN 0.136 nan 8.270 nan 0.000 0.433 114 V N 1.220 121.162 119.914 0.048 0.000 2.323 114 V HA -0.144 3.971 4.120 -0.007 0.000 0.244 114 V C 1.992 178.131 176.094 0.075 0.000 1.041 114 V CA 1.839 64.192 62.300 0.087 0.000 1.025 114 V CB -0.291 31.649 31.823 0.195 0.000 0.656 114 V HN 0.354 nan 8.190 nan 0.000 0.451 115 K N -0.511 119.920 120.400 0.053 0.000 2.361 115 K HA 0.072 4.387 4.320 -0.007 0.000 0.196 115 K C 0.356 176.966 176.600 0.016 0.000 1.039 115 K CA 0.137 56.455 56.287 0.051 0.000 1.001 115 K CB 0.083 32.619 32.500 0.059 0.000 0.795 115 K HN 0.463 nan 8.250 nan 0.000 0.495 116 E N 1.873 122.066 120.200 -0.012 0.000 2.328 116 E HA -0.214 4.132 4.350 -0.007 0.000 0.233 116 E C -0.688 175.897 176.600 -0.025 0.000 1.219 116 E CA 0.601 56.987 56.400 -0.023 0.000 0.717 116 E CB -1.018 28.677 29.700 -0.008 0.000 1.210 116 E HN 0.232 nan 8.360 nan 0.000 0.381 117 D N -0.156 120.221 120.400 -0.039 0.000 2.479 117 D HA 0.107 4.743 4.640 -0.007 0.000 0.246 117 D C 0.717 176.975 176.300 -0.069 0.000 1.336 117 D CA -0.510 53.470 54.000 -0.034 0.000 0.967 117 D CB 0.979 41.777 40.800 -0.003 0.000 1.275 117 D HN -0.078 nan 8.370 nan 0.000 0.577 118 E N 1.992 122.147 120.200 -0.075 0.000 2.333 118 E HA -0.071 4.274 4.350 -0.007 0.000 0.198 118 E C 0.231 176.774 176.600 -0.095 0.000 1.007 118 E CA 0.648 56.984 56.400 -0.107 0.000 0.845 118 E CB 0.195 29.846 29.700 -0.082 0.000 0.766 118 E HN 0.455 nan 8.360 nan 0.000 0.507 119 N N 0.718 119.388 118.700 -0.050 0.000 2.328 119 N HA 0.026 4.762 4.740 -0.007 0.000 0.247 119 N C 0.028 175.543 175.510 0.009 0.000 1.165 119 N CA -0.061 52.976 53.050 -0.021 0.000 0.873 119 N CB 1.295 39.779 38.487 -0.005 0.000 1.125 119 N HN -0.054 nan 8.380 nan 0.000 0.513 120 V N 2.539 122.456 119.914 0.006 0.000 2.763 120 V HA 0.084 4.200 4.120 -0.007 0.000 0.306 120 V C -2.077 174.106 176.094 0.147 0.000 1.059 120 V CA -1.058 61.289 62.300 0.078 0.000 1.138 120 V CB 0.590 32.464 31.823 0.085 0.000 0.940 120 V HN 0.083 nan 8.190 nan 0.000 0.489 121 P HA 0.181 nan 4.420 nan 0.000 0.260 121 P C -1.197 176.276 177.300 0.288 0.000 1.185 121 P CA 0.733 63.920 63.100 0.146 0.000 0.763 121 P CB -0.077 31.653 31.700 0.051 0.000 0.776 122 F N 4.276 124.262 119.950 0.059 0.000 2.639 122 F HA 0.464 4.987 4.527 -0.007 0.000 0.320 122 F C -2.103 173.743 175.800 0.076 0.000 1.128 122 F CA -0.900 57.148 58.000 0.080 0.000 1.037 122 F CB 1.127 40.156 39.000 0.048 0.000 1.288 122 F HN -0.032 nan 8.300 nan 0.000 0.463 123 L N 5.882 127.105 121.223 -0.000 0.000 2.386 123 L HA 0.561 4.896 4.340 -0.007 0.000 0.271 123 L C -1.288 175.602 176.870 0.034 0.000 0.993 123 L CA -0.760 54.137 54.840 0.095 0.000 0.819 123 L CB 1.801 43.832 42.059 -0.046 0.000 1.294 123 L HN 0.601 nan 8.230 nan 0.000 0.414 124 L N 4.672 126.105 121.223 0.351 0.000 2.265 124 L HA 0.583 4.919 4.340 -0.007 0.000 0.288 124 L C -0.853 176.245 176.870 0.380 0.000 1.058 124 L CA 0.021 55.148 54.840 0.478 0.000 0.809 124 L CB 1.113 43.569 42.059 0.661 0.000 1.179 124 L HN 0.326 nan 8.230 nan 0.000 0.429 125 V N 5.048 125.093 119.914 0.218 0.000 2.357 125 V HA 0.564 4.679 4.120 -0.007 0.000 0.284 125 V C 0.677 176.625 176.094 -0.243 0.000 1.018 125 V CA -0.454 61.825 62.300 -0.035 0.000 0.841 125 V CB 1.249 32.969 31.823 -0.172 0.000 0.991 125 V HN 0.896 nan 8.190 nan 0.000 0.437 126 G N 3.245 111.816 108.800 -0.382 0.000 2.475 126 G HA2 0.358 4.314 3.960 -0.007 0.000 0.322 126 G HA3 0.358 4.314 3.960 -0.007 0.000 0.322 126 G C -0.279 174.305 174.900 -0.526 0.000 1.044 126 G CA -0.298 44.257 45.100 -0.908 0.000 1.047 126 G HN 0.623 nan 8.290 nan 0.000 0.436 127 N N 1.262 119.672 118.700 -0.483 0.000 2.458 127 N HA 0.307 5.042 4.740 -0.007 0.000 0.271 127 N C 0.617 176.024 175.510 -0.171 0.000 1.210 127 N CA -0.476 52.422 53.050 -0.253 0.000 0.978 127 N CB 0.488 38.870 38.487 -0.174 0.000 1.206 127 N HN 0.490 nan 8.380 nan 0.000 0.536 128 K N -0.993 119.339 120.400 -0.113 0.000 3.218 128 K HA -0.153 4.162 4.320 -0.007 0.000 0.276 128 K C 0.421 176.979 176.600 -0.070 0.000 1.173 128 K CA 0.735 56.980 56.287 -0.071 0.000 0.812 128 K CB -2.367 30.119 32.500 -0.023 0.000 1.275 128 K HN 0.655 nan 8.250 nan 0.000 0.504 129 S N 0.269 115.913 115.700 -0.094 0.000 2.500 129 S HA -0.164 4.301 4.470 -0.007 0.000 0.239 129 S C 1.423 175.988 174.600 -0.060 0.000 0.989 129 S CA 1.314 59.469 58.200 -0.075 0.000 0.951 129 S CB -0.144 63.000 63.200 -0.093 0.000 0.759 129 S HN 0.504 nan 8.310 nan 0.000 0.523 130 D N 1.544 121.902 120.400 -0.070 0.000 2.317 130 D HA -0.060 4.575 4.640 -0.007 0.000 0.211 130 D C 1.022 177.301 176.300 -0.035 0.000 0.966 130 D CA 0.370 54.333 54.000 -0.061 0.000 0.876 130 D CB -0.286 40.461 40.800 -0.088 0.000 0.927 130 D HN 0.468 nan 8.370 nan 0.000 0.519 131 L N 1.327 122.535 121.223 -0.024 0.000 3.035 131 L HA 0.181 4.516 4.340 -0.007 0.000 0.232 131 L C 1.626 178.496 176.870 0.000 0.000 1.341 131 L CA -0.336 54.501 54.840 -0.004 0.000 1.177 131 L CB 0.345 42.410 42.059 0.010 0.000 1.555 131 L HN -0.157 nan 8.230 nan 0.000 0.473 132 E N 1.753 121.950 120.200 -0.006 0.000 2.130 132 E HA -0.276 4.070 4.350 -0.007 0.000 0.196 132 E C 1.626 178.228 176.600 0.004 0.000 0.998 132 E CA 2.021 58.419 56.400 -0.002 0.000 0.806 132 E CB 0.132 29.828 29.700 -0.007 0.000 0.738 132 E HN 0.642 nan 8.360 nan 0.000 0.459 133 D N -0.576 119.826 120.400 0.005 0.000 2.378 133 D HA -0.146 4.490 4.640 -0.007 0.000 0.222 133 D C 0.856 177.164 176.300 0.013 0.000 0.980 133 D CA 0.721 54.725 54.000 0.008 0.000 0.907 133 D CB -0.013 40.791 40.800 0.008 0.000 0.899 133 D HN 0.075 nan 8.370 nan 0.000 0.527 134 K N 0.141 120.551 120.400 0.016 0.000 2.387 134 K HA 0.115 4.430 4.320 -0.007 0.000 0.203 134 K C 0.463 177.080 176.600 0.028 0.000 1.030 134 K CA -0.514 55.788 56.287 0.024 0.000 1.099 134 K CB 0.906 33.424 32.500 0.030 0.000 0.863 134 K HN 0.164 nan 8.250 nan 0.000 0.529 135 R N 1.599 122.112 120.500 0.022 0.000 2.538 135 R HA -0.044 4.292 4.340 -0.007 0.000 0.282 135 R C 0.474 176.788 176.300 0.023 0.000 1.009 135 R CA 0.860 56.975 56.100 0.026 0.000 1.063 135 R CB 0.415 30.725 30.300 0.016 0.000 0.945 135 R HN 0.148 nan 8.270 nan 0.000 0.414 136 Q N 2.284 122.104 119.800 0.033 0.000 2.245 136 Q HA 0.160 4.496 4.340 -0.007 0.000 0.236 136 Q C -0.634 175.357 176.000 -0.014 0.000 0.842 136 Q CA 0.021 55.838 55.803 0.022 0.000 0.945 136 Q CB 1.548 30.315 28.738 0.049 0.000 1.122 136 Q HN 0.370 nan 8.270 nan 0.000 0.506 137 V N 2.266 122.165 119.914 -0.024 0.000 2.378 137 V HA 0.233 4.349 4.120 -0.007 0.000 0.288 137 V C 0.121 176.131 176.094 -0.141 0.000 1.016 137 V CA -0.786 61.419 62.300 -0.159 0.000 0.840 137 V CB 1.480 33.186 31.823 -0.195 0.000 0.994 137 V HN 0.217 nan 8.190 nan 0.000 0.431 138 S N 3.997 119.585 115.700 -0.188 0.000 2.585 138 S HA 0.269 4.734 4.470 -0.007 0.000 0.273 138 S C 1.165 175.680 174.600 -0.141 0.000 1.339 138 S CA -0.469 57.655 58.200 -0.127 0.000 1.028 138 S CB 1.562 64.694 63.200 -0.114 0.000 0.906 138 S HN 0.377 nan 8.310 nan 0.000 0.528 139 V N 2.556 122.442 119.914 -0.046 0.000 2.332 139 V HA -0.187 3.929 4.120 -0.007 0.000 0.248 139 V C 2.496 178.545 176.094 -0.076 0.000 1.055 139 V CA 2.408 64.718 62.300 0.017 0.000 1.038 139 V CB -1.379 30.489 31.823 0.074 0.000 0.651 139 V HN 0.940 nan 8.190 nan 0.000 0.450 140 E N 1.225 121.375 120.200 -0.083 0.000 2.106 140 E HA -0.242 4.103 4.350 -0.007 0.000 0.192 140 E C 2.061 178.564 176.600 -0.162 0.000 0.984 140 E CA 1.432 57.774 56.400 -0.096 0.000 0.806 140 E CB -0.489 29.172 29.700 -0.066 0.000 0.750 140 E HN 0.895 nan 8.360 nan 0.000 0.458 141 E N 1.228 121.297 120.200 -0.218 0.000 2.150 141 E HA -0.111 4.234 4.350 -0.007 0.000 0.193 141 E C 2.054 178.455 176.600 -0.332 0.000 0.985 141 E CA 1.072 57.321 56.400 -0.251 0.000 0.814 141 E CB -0.214 29.315 29.700 -0.285 0.000 0.752 141 E HN 0.239 nan 8.360 nan 0.000 0.466 142 A N 1.833 124.328 122.820 -0.542 0.000 1.897 142 A HA -0.110 4.205 4.320 -0.007 0.000 0.215 142 A C 2.109 179.323 177.584 -0.616 0.000 1.181 142 A CA 1.390 53.030 52.037 -0.662 0.000 0.620 142 A CB -0.280 18.130 19.000 -0.984 0.000 0.821 142 A HN 0.129 nan 8.150 nan 0.000 0.443 143 K N -0.117 119.997 120.400 -0.477 0.000 2.057 143 K HA -0.126 4.190 4.320 -0.007 0.000 0.207 143 K C 1.679 178.189 176.600 -0.151 0.000 1.049 143 K CA 1.400 57.564 56.287 -0.205 0.000 0.931 143 K CB -0.221 32.256 32.500 -0.038 0.000 0.714 143 K HN 0.372 nan 8.250 nan 0.000 0.440 144 N N 0.926 119.530 118.700 -0.161 0.000 2.166 144 N HA -0.169 4.566 4.740 -0.007 0.000 0.186 144 N C 1.728 177.118 175.510 -0.200 0.000 1.019 144 N CA 1.042 54.011 53.050 -0.135 0.000 0.856 144 N CB -0.181 38.239 38.487 -0.112 0.000 0.993 144 N HN 0.209 nan 8.380 nan 0.000 0.426 145 R N 0.831 121.162 120.500 -0.282 0.000 2.075 145 R HA 0.005 4.340 4.340 -0.007 0.000 0.232 145 R C 2.009 177.921 176.300 -0.646 0.000 1.126 145 R CA 1.376 57.144 56.100 -0.553 0.000 0.963 145 R CB -0.220 29.694 30.300 -0.643 0.000 0.858 145 R HN 0.156 nan 8.270 nan 0.000 0.435 146 A N 1.212 123.824 122.820 -0.346 0.000 1.908 146 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 146 A C 1.669 179.241 177.584 -0.020 0.000 1.181 146 A CA 1.906 53.891 52.037 -0.087 0.000 0.627 146 A CB -0.582 18.469 19.000 0.084 0.000 0.818 146 A HN 0.424 nan 8.150 nan 0.000 0.445 147 D N -0.340 120.027 120.400 -0.055 0.000 2.123 147 D HA -0.168 4.467 4.640 -0.007 0.000 0.196 147 D C 2.174 178.472 176.300 -0.005 0.000 0.992 147 D CA 1.640 55.632 54.000 -0.013 0.000 0.833 147 D CB -0.455 40.329 40.800 -0.028 0.000 0.954 147 D HN 0.654 nan 8.370 nan 0.000 0.455 148 Q N -0.819 118.942 119.800 -0.065 0.000 2.170 148 Q HA -0.135 4.201 4.340 -0.007 0.000 0.203 148 Q C 1.600 177.702 176.000 0.169 0.000 0.976 148 Q CA 0.860 56.661 55.803 -0.003 0.000 0.858 148 Q CB -0.020 28.666 28.738 -0.085 0.000 0.907 148 Q HN 0.401 nan 8.270 nan 0.000 0.433 149 W N 0.291 121.549 121.300 -0.070 0.000 3.290 149 W HA 0.180 4.835 4.660 -0.008 0.000 0.287 149 W C 0.360 176.816 176.519 -0.106 0.000 1.288 149 W CA -0.203 57.067 57.345 -0.125 0.000 1.725 149 W CB -0.663 28.680 29.460 -0.196 0.000 1.103 149 W HN 0.220 nan 8.180 nan 0.000 0.670 150 N N 0.232 119.026 118.700 0.156 0.000 2.738 150 N HA -0.187 4.549 4.740 -0.007 0.000 0.249 150 N C -0.864 174.714 175.510 0.112 0.000 1.047 150 N CA 1.114 54.222 53.050 0.097 0.000 0.707 150 N CB -1.193 37.328 38.487 0.056 0.000 0.937 150 N HN -0.025 nan 8.380 nan 0.000 0.545 151 V N -3.027 116.989 119.914 0.170 0.000 3.102 151 V HA 0.714 4.830 4.120 -0.007 0.000 0.312 151 V C 0.236 176.464 176.094 0.223 0.000 1.135 151 V CA -1.321 61.111 62.300 0.220 0.000 1.022 151 V CB 2.068 34.108 31.823 0.361 0.000 1.056 151 V HN 0.162 nan 8.190 nan 0.000 0.436 152 N N 0.978 119.809 118.700 0.218 0.000 2.524 152 N HA 0.376 5.111 4.740 -0.007 0.000 0.283 152 N C -1.469 174.203 175.510 0.270 0.000 1.142 152 N CA -0.088 53.077 53.050 0.192 0.000 0.984 152 N CB 1.563 40.123 38.487 0.121 0.000 1.155 152 N HN 0.918 nan 8.380 nan 0.000 0.467 153 Y N 1.042 121.403 120.300 0.102 0.000 2.352 153 Y HA 0.483 5.028 4.550 -0.008 0.000 0.339 153 Y C -1.077 174.859 175.900 0.059 0.000 0.992 153 Y CA -0.753 57.412 58.100 0.109 0.000 1.100 153 Y CB 0.878 39.404 38.460 0.109 0.000 1.192 153 Y HN 0.154 nan 8.280 nan 0.000 0.458 154 V N 6.022 125.621 119.914 -0.525 0.000 2.686 154 V HA 0.351 4.467 4.120 -0.007 0.000 0.306 154 V C -0.890 174.782 176.094 -0.703 0.000 1.065 154 V CA -1.126 60.864 62.300 -0.517 0.000 0.894 154 V CB 1.980 33.657 31.823 -0.243 0.000 1.004 154 V HN 0.729 nan 8.190 nan 0.000 0.424 155 E N 2.594 122.443 120.200 -0.585 0.000 2.197 155 E HA 0.595 4.940 4.350 -0.007 0.000 0.281 155 E C -0.363 176.082 176.600 -0.259 0.000 0.995 155 E CA -0.323 55.822 56.400 -0.424 0.000 0.808 155 E CB 2.106 31.630 29.700 -0.294 0.000 1.093 155 E HN 0.864 nan 8.360 nan 0.000 0.394 156 T N -0.884 113.533 114.554 -0.228 0.000 2.926 156 T HA 0.555 4.900 4.350 -0.007 0.000 0.289 156 T C -0.309 174.305 174.700 -0.144 0.000 1.054 156 T CA -0.946 61.056 62.100 -0.163 0.000 1.015 156 T CB 1.840 70.617 68.868 -0.151 0.000 1.167 156 T HN 0.218 nan 8.240 nan 0.000 0.526 157 S N -0.545 115.080 115.700 -0.125 0.000 2.775 157 S HA 0.575 5.041 4.470 -0.007 0.000 0.277 157 S C 0.926 175.426 174.600 -0.166 0.000 1.156 157 S CA -0.204 57.907 58.200 -0.148 0.000 1.081 157 S CB 0.572 63.679 63.200 -0.155 0.000 1.054 157 S HN 1.123 nan 8.310 nan 0.000 0.482 158 A N 4.678 127.401 122.820 -0.161 0.000 2.121 158 A HA 0.037 4.353 4.320 -0.007 0.000 0.218 158 A C 1.940 179.239 177.584 -0.474 0.000 1.154 158 A CA 1.357 53.314 52.037 -0.133 0.000 0.679 158 A CB -0.304 18.728 19.000 0.054 0.000 0.795 158 A HN 0.802 nan 8.150 nan 0.000 0.458 159 K N -0.193 119.711 120.400 -0.826 0.000 2.044 159 K HA -0.112 4.204 4.320 -0.007 0.000 0.204 159 K C 1.949 178.199 176.600 -0.585 0.000 1.049 159 K CA 1.838 57.304 56.287 -1.369 0.000 0.945 159 K CB -0.189 31.692 32.500 -1.032 0.000 0.724 159 K HN 0.531 nan 8.250 nan 0.000 0.440 160 T N -2.728 111.627 114.554 -0.333 0.000 3.044 160 T HA 0.154 4.499 4.350 -0.007 0.000 0.250 160 T C 0.886 175.514 174.700 -0.121 0.000 1.081 160 T CA 0.282 62.274 62.100 -0.180 0.000 1.040 160 T CB 0.111 68.900 68.868 -0.132 0.000 0.962 160 T HN 0.440 nan 8.240 nan 0.000 0.506 161 R N -0.201 120.224 120.500 -0.124 0.000 3.804 161 R HA -0.122 4.213 4.340 -0.007 0.000 0.459 161 R C 0.223 176.499 176.300 -0.039 0.000 1.009 161 R CA 0.390 56.457 56.100 -0.055 0.000 1.210 161 R CB -2.168 28.116 30.300 -0.026 0.000 1.860 161 R HN 0.663 nan 8.270 nan 0.000 0.526 162 A N 1.437 124.217 122.820 -0.066 0.000 2.545 162 A HA 0.216 4.531 4.320 -0.007 0.000 0.253 162 A C 0.839 178.392 177.584 -0.052 0.000 1.074 162 A CA 0.814 52.815 52.037 -0.059 0.000 0.760 162 A CB 0.026 18.980 19.000 -0.076 0.000 1.005 162 A HN 0.571 nan 8.150 nan 0.000 0.506 163 N N 0.821 119.500 118.700 -0.035 0.000 2.778 163 N HA -0.187 4.548 4.740 -0.007 0.000 0.249 163 N C 0.923 176.441 175.510 0.012 0.000 1.069 163 N CA 1.152 54.185 53.050 -0.028 0.000 0.831 163 N CB -1.620 36.820 38.487 -0.078 0.000 1.142 163 N HN 0.468 nan 8.380 nan 0.000 0.573 164 V N 0.518 120.469 119.914 0.063 0.000 2.270 164 V HA -0.192 3.924 4.120 -0.007 0.000 0.245 164 V C 1.943 178.244 176.094 0.346 0.000 1.043 164 V CA 2.098 64.500 62.300 0.171 0.000 1.014 164 V CB -0.208 31.726 31.823 0.185 0.000 0.645 164 V HN 0.229 nan 8.190 nan 0.000 0.447 165 D N -0.205 120.401 120.400 0.342 0.000 2.144 165 D HA -0.173 4.462 4.640 -0.007 0.000 0.199 165 D C 2.139 178.713 176.300 0.456 0.000 0.984 165 D CA 1.287 55.607 54.000 0.535 0.000 0.834 165 D CB -0.187 40.799 40.800 0.311 0.000 0.955 165 D HN 0.432 nan 8.370 nan 0.000 0.465 166 K N 0.995 121.517 120.400 0.203 0.000 2.032 166 K HA -0.162 4.154 4.320 -0.007 0.000 0.209 166 K C 2.128 178.784 176.600 0.093 0.000 1.048 166 K CA 1.746 58.106 56.287 0.123 0.000 0.927 166 K CB -0.021 32.494 32.500 0.026 0.000 0.712 166 K HN 0.124 nan 8.250 nan 0.000 0.441 167 V N -1.339 118.569 119.914 -0.009 0.000 2.407 167 V HA -0.174 3.942 4.120 -0.007 0.000 0.248 167 V C 2.023 177.953 176.094 -0.273 0.000 1.055 167 V CA 1.442 63.632 62.300 -0.183 0.000 1.049 167 V CB -0.968 30.652 31.823 -0.338 0.000 0.662 167 V HN 0.145 nan 8.190 nan 0.000 0.455 168 F N 0.105 119.950 119.950 -0.175 0.000 2.163 168 F HA 0.142 4.664 4.527 -0.008 0.000 0.297 168 F C 2.139 177.778 175.800 -0.268 0.000 1.094 168 F CA 1.824 59.582 58.000 -0.403 0.000 1.290 168 F CB -0.706 37.682 39.000 -1.020 0.000 1.017 168 F HN 0.080 nan 8.300 nan 0.000 0.483 169 F N 0.433 120.428 119.950 0.075 0.000 2.186 169 F HA -0.171 4.351 4.527 -0.008 0.000 0.299 169 F C 2.158 177.972 175.800 0.023 0.000 1.090 169 F CA 1.252 59.299 58.000 0.079 0.000 1.307 169 F CB -0.546 38.518 39.000 0.106 0.000 1.019 169 F HN -0.117 nan 8.300 nan 0.000 0.489 170 D N -0.018 120.479 120.400 0.162 0.000 2.144 170 D HA -0.150 4.485 4.640 -0.007 0.000 0.199 170 D C 2.172 178.477 176.300 0.007 0.000 0.984 170 D CA 0.849 54.891 54.000 0.071 0.000 0.834 170 D CB -0.482 40.339 40.800 0.035 0.000 0.955 170 D HN 0.135 nan 8.370 nan 0.000 0.465 171 L N 0.123 121.314 121.223 -0.053 0.000 2.056 171 L HA -0.037 4.299 4.340 -0.007 0.000 0.207 171 L C 2.103 178.909 176.870 -0.107 0.000 1.078 171 L CA 1.426 56.210 54.840 -0.094 0.000 0.749 171 L CB -0.391 41.562 42.059 -0.178 0.000 0.901 171 L HN -0.004 nan 8.230 nan 0.000 0.433 172 M N -1.184 118.356 119.600 -0.100 0.000 2.159 172 M HA -0.194 4.281 4.480 -0.007 0.000 0.263 172 M C 2.331 178.537 176.300 -0.156 0.000 1.063 172 M CA 1.490 56.703 55.300 -0.145 0.000 1.110 172 M CB -0.348 32.254 32.600 0.002 0.000 1.374 172 M HN 0.228 nan 8.290 nan 0.000 0.411 173 R N 0.168 120.650 120.500 -0.030 0.000 2.092 173 R HA -0.119 4.217 4.340 -0.007 0.000 0.231 173 R C 1.923 178.199 176.300 -0.039 0.000 1.119 173 R CA 1.198 57.296 56.100 -0.002 0.000 0.970 173 R CB -0.277 30.053 30.300 0.051 0.000 0.864 173 R HN 0.531 nan 8.270 nan 0.000 0.440 174 E N 0.578 120.751 120.200 -0.045 0.000 2.106 174 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 174 E C 2.034 178.591 176.600 -0.072 0.000 0.984 174 E CA 0.882 57.262 56.400 -0.032 0.000 0.806 174 E CB -0.052 29.647 29.700 -0.003 0.000 0.750 174 E HN 0.334 nan 8.360 nan 0.000 0.458 175 I N 0.943 121.422 120.570 -0.152 0.000 2.226 175 I HA -0.264 3.902 4.170 -0.007 0.000 0.245 175 I C 2.765 178.755 176.117 -0.212 0.000 1.100 175 I CA 0.984 62.157 61.300 -0.212 0.000 1.374 175 I CB -0.221 37.554 38.000 -0.376 0.000 1.057 175 I HN 0.022 nan 8.210 nan 0.000 0.413 176 R N 1.287 121.636 120.500 -0.252 0.000 2.120 176 R HA -0.145 4.190 4.340 -0.007 0.000 0.234 176 R C 2.139 178.418 176.300 -0.035 0.000 1.123 176 R CA 1.503 57.535 56.100 -0.114 0.000 0.975 176 R CB -0.147 30.130 30.300 -0.040 0.000 0.866 176 R HN 0.354 nan 8.270 nan 0.000 0.446 177 A N 0.423 123.223 122.820 -0.033 0.000 2.167 177 A HA 0.049 4.365 4.320 -0.007 0.000 0.214 177 A C 1.092 178.674 177.584 -0.004 0.000 1.151 177 A CA 0.137 52.170 52.037 -0.007 0.000 0.735 177 A CB -0.111 18.889 19.000 0.001 0.000 0.802 177 A HN 0.209 nan 8.150 nan 0.000 0.467 178 R N 0.000 120.492 120.500 -0.013 0.000 2.786 178 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 178 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 178 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535