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 3csz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.205 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 V N 1.054 120.774 119.914 -0.323 0.000 3.114 2 V HA 0.690 4.809 4.120 -0.002 0.000 0.308 2 V C -1.841 174.028 176.094 -0.375 0.000 1.168 2 V CA -0.751 61.356 62.300 -0.322 0.000 1.015 2 V CB 2.133 33.697 31.823 -0.431 0.000 1.050 2 V HN 0.784 nan 8.190 nan 0.000 0.433 3 Y N 1.284 121.514 120.300 -0.116 0.000 2.320 3 Y HA 0.767 5.316 4.550 -0.002 0.000 0.334 3 Y C 0.156 175.998 175.900 -0.098 0.000 1.055 3 Y CA -0.618 57.432 58.100 -0.082 0.000 1.143 3 Y CB 1.918 40.346 38.460 -0.053 0.000 1.193 3 Y HN 0.539 nan 8.280 nan 0.000 0.477 4 V N 3.628 123.566 119.914 0.039 0.000 2.488 4 V HA 0.633 4.752 4.120 -0.002 0.000 0.293 4 V C -0.823 175.293 176.094 0.037 0.000 1.027 4 V CA -0.585 61.715 62.300 0.000 0.000 0.862 4 V CB 1.211 33.008 31.823 -0.044 0.000 1.008 4 V HN 0.853 nan 8.190 nan 0.000 0.428 5 S N 2.693 118.417 115.700 0.040 0.000 2.611 5 S HA 0.468 4.937 4.470 -0.002 0.000 0.268 5 S C -0.838 173.798 174.600 0.060 0.000 1.156 5 S CA -0.871 57.367 58.200 0.064 0.000 0.817 5 S CB 1.885 65.123 63.200 0.063 0.000 1.122 5 S HN 0.490 nan 8.310 nan 0.000 0.466 6 N N 0.884 119.642 118.700 0.097 0.000 3.271 6 N HA 0.390 5.128 4.740 -0.002 0.000 0.303 6 N C -0.854 174.628 175.510 -0.047 0.000 1.415 6 N CA -0.165 52.945 53.050 0.100 0.000 1.159 6 N CB -0.407 38.227 38.487 0.246 0.000 1.432 6 N HN 0.649 nan 8.380 nan 0.000 0.521 7 K N 1.012 121.326 120.400 -0.144 0.000 2.562 7 K HA 0.190 4.509 4.320 -0.002 0.000 0.267 7 K C -1.309 175.138 176.600 -0.254 0.000 0.938 7 K CA -0.641 55.533 56.287 -0.188 0.000 0.840 7 K CB 0.944 33.418 32.500 -0.043 0.000 1.390 7 K HN 0.033 nan 8.250 nan 0.000 0.428 8 Y N 2.950 123.262 120.300 0.020 0.000 2.442 8 Y HA 0.177 4.727 4.550 0.000 0.000 0.330 8 Y C 0.433 176.318 175.900 -0.026 0.000 1.129 8 Y CA -0.419 57.680 58.100 -0.001 0.000 1.365 8 Y CB 0.596 39.057 38.460 0.002 0.000 1.233 8 Y HN 0.213 nan 8.280 nan 0.000 0.529 9 L N 3.500 124.782 121.223 0.099 0.000 2.375 9 L HA 0.310 4.648 4.340 -0.002 0.000 0.271 9 L C 0.713 177.583 176.870 -0.001 0.000 1.107 9 L CA -0.799 54.032 54.840 -0.014 0.000 0.806 9 L CB 1.112 43.135 42.059 -0.060 0.000 1.146 9 L HN 0.714 nan 8.230 nan 0.000 0.447 10 T N -1.215 113.304 114.554 -0.058 0.000 2.754 10 T HA 0.108 4.457 4.350 -0.002 0.000 0.286 10 T C 0.897 175.598 174.700 0.001 0.000 0.997 10 T CA -0.627 61.456 62.100 -0.030 0.000 0.982 10 T CB 0.909 69.748 68.868 -0.048 0.000 1.027 10 T HN 0.565 nan 8.240 nan 0.000 0.529 11 M N 1.459 121.074 119.600 0.024 0.000 2.149 11 M HA -0.081 4.397 4.480 -0.002 0.000 0.261 11 M C 2.373 178.766 176.300 0.155 0.000 1.064 11 M CA 2.149 57.502 55.300 0.090 0.000 1.102 11 M CB -0.897 31.718 32.600 0.026 0.000 1.369 11 M HN 0.876 nan 8.290 nan 0.000 0.408 12 S N -1.096 114.650 115.700 0.076 0.000 2.406 12 S HA -0.102 4.367 4.470 -0.002 0.000 0.228 12 S C 1.713 176.331 174.600 0.030 0.000 1.020 12 S CA 1.219 59.469 58.200 0.084 0.000 0.965 12 S CB -0.685 62.543 63.200 0.046 0.000 0.798 12 S HN 0.647 nan 8.310 nan 0.000 0.488 13 E N 1.139 121.265 120.200 -0.124 0.000 2.072 13 E HA 0.016 4.364 4.350 -0.002 0.000 0.190 13 E C 2.170 178.702 176.600 -0.113 0.000 0.982 13 E CA 1.209 57.383 56.400 -0.378 0.000 0.803 13 E CB -0.306 28.911 29.700 -0.806 0.000 0.755 13 E HN 0.506 nan 8.360 nan 0.000 0.453 14 M N 0.830 120.419 119.600 -0.017 0.000 2.108 14 M HA -0.213 4.265 4.480 -0.002 0.000 0.261 14 M C 2.450 178.707 176.300 -0.071 0.000 1.066 14 M CA 1.415 56.720 55.300 0.010 0.000 1.107 14 M CB -0.255 32.457 32.600 0.187 0.000 1.356 14 M HN -0.029 nan 8.290 nan 0.000 0.406 15 K N 0.327 120.823 120.400 0.160 0.000 2.097 15 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 15 K C 1.679 178.318 176.600 0.065 0.000 1.049 15 K CA 1.181 57.571 56.287 0.172 0.000 0.933 15 K CB 0.025 32.768 32.500 0.404 0.000 0.717 15 K HN 0.128 nan 8.250 nan 0.000 0.442 16 V N 2.125 122.107 119.914 0.115 0.000 2.255 16 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 16 V C 1.899 178.045 176.094 0.086 0.000 1.051 16 V CA 2.160 64.544 62.300 0.141 0.000 1.018 16 V CB -0.695 31.297 31.823 0.281 0.000 0.641 16 V HN 0.426 nan 8.190 nan 0.000 0.445 17 N N 0.439 119.168 118.700 0.048 0.000 2.120 17 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 17 N C 1.823 177.282 175.510 -0.085 0.000 1.024 17 N CA 1.663 54.700 53.050 -0.022 0.000 0.852 17 N CB -0.664 37.790 38.487 -0.056 0.000 1.003 17 N HN 0.493 nan 8.380 nan 0.000 0.424 18 A N 0.593 123.260 122.820 -0.254 0.000 1.902 18 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 18 A C 2.224 179.700 177.584 -0.181 0.000 1.181 18 A CA 1.676 53.472 52.037 -0.403 0.000 0.623 18 A CB -0.700 17.698 19.000 -1.003 0.000 0.818 18 A HN 0.282 nan 8.150 nan 0.000 0.443 19 Q N -1.455 118.299 119.800 -0.076 0.000 2.084 19 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 19 Q C 1.802 177.813 176.000 0.017 0.000 0.978 19 Q CA 2.193 57.992 55.803 -0.005 0.000 0.844 19 Q CB -0.647 28.112 28.738 0.035 0.000 0.898 19 Q HN 0.713 nan 8.270 nan 0.000 0.426 20 Y N 0.159 120.425 120.300 -0.057 0.000 2.128 20 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 20 Y C 1.767 177.644 175.900 -0.039 0.000 1.154 20 Y CA 2.133 60.211 58.100 -0.037 0.000 1.149 20 Y CB -0.224 38.208 38.460 -0.045 0.000 0.976 20 Y HN 0.182 nan 8.280 nan 0.000 0.505 21 I N -0.408 120.231 120.570 0.115 0.000 2.226 21 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 21 I C 2.581 178.647 176.117 -0.084 0.000 1.100 21 I CA 1.165 62.462 61.300 -0.004 0.000 1.374 21 I CB -0.455 37.491 38.000 -0.089 0.000 1.057 21 I HN 0.332 nan 8.210 nan 0.000 0.413 22 L N 0.847 122.021 121.223 -0.082 0.000 2.012 22 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 22 L C 2.186 179.010 176.870 -0.078 0.000 1.073 22 L CA 2.134 56.935 54.840 -0.066 0.000 0.748 22 L CB -0.500 41.536 42.059 -0.038 0.000 0.891 22 L HN 0.388 nan 8.230 nan 0.000 0.431 23 N N -1.553 117.082 118.700 -0.110 0.000 2.084 23 N HA -0.282 4.457 4.740 -0.002 0.000 0.190 23 N C 1.823 177.236 175.510 -0.161 0.000 1.030 23 N CA 1.466 54.431 53.050 -0.142 0.000 0.849 23 N CB -0.275 38.098 38.487 -0.190 0.000 1.012 23 N HN 0.295 nan 8.380 nan 0.000 0.423 24 Y N 1.627 121.731 120.300 -0.328 0.000 2.114 24 Y HA -0.078 4.471 4.550 -0.002 0.000 0.284 24 Y C 1.928 177.692 175.900 -0.226 0.000 1.143 24 Y CA 1.362 59.289 58.100 -0.288 0.000 1.135 24 Y CB -0.189 38.093 38.460 -0.295 0.000 0.980 24 Y HN -0.010 nan 8.280 nan 0.000 0.499 25 L N -1.218 119.964 121.223 -0.070 0.000 2.313 25 L HA -0.132 4.206 4.340 -0.002 0.000 0.214 25 L C 2.380 179.176 176.870 -0.125 0.000 1.119 25 L CA 0.845 55.521 54.840 -0.273 0.000 0.809 25 L CB -0.493 41.154 42.059 -0.686 0.000 0.933 25 L HN 0.090 nan 8.230 nan 0.000 0.449 26 S N -0.226 115.436 115.700 -0.063 0.000 2.370 26 S HA -0.184 4.284 4.470 -0.002 0.000 0.226 26 S C 2.115 176.704 174.600 -0.019 0.000 1.033 26 S CA 1.749 59.948 58.200 -0.002 0.000 1.011 26 S CB -0.170 63.018 63.200 -0.020 0.000 0.852 26 S HN 0.412 nan 8.310 nan 0.000 0.457 27 S N 1.717 117.360 115.700 -0.095 0.000 2.474 27 S HA 0.072 4.541 4.470 -0.002 0.000 0.235 27 S C 1.074 175.626 174.600 -0.079 0.000 0.997 27 S CA 0.447 58.580 58.200 -0.112 0.000 0.949 27 S CB -0.156 62.924 63.200 -0.201 0.000 0.766 27 S HN 0.485 nan 8.310 nan 0.000 0.517 28 N N 0.568 119.242 118.700 -0.044 0.000 2.321 28 N HA 0.209 4.948 4.740 -0.002 0.000 0.242 28 N C 0.875 176.524 175.510 0.233 0.000 1.141 28 N CA 0.501 53.587 53.050 0.060 0.000 0.864 28 N CB 0.982 39.500 38.487 0.052 0.000 1.100 28 N HN 0.484 nan 8.380 nan 0.000 0.510 29 G N 0.410 109.322 108.800 0.186 0.000 2.157 29 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.248 29 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.248 29 G C -0.451 174.598 174.900 0.248 0.000 0.979 29 G CA -0.345 44.860 45.100 0.175 0.000 0.650 29 G HN 0.243 nan 8.290 nan 0.000 0.529 30 W N 1.794 123.089 121.300 -0.008 0.000 2.261 30 W HA 0.598 5.257 4.660 -0.001 0.000 0.323 30 W C 1.252 177.769 176.519 -0.003 0.000 1.243 30 W CA -0.150 57.196 57.345 0.002 0.000 1.210 30 W CB 0.354 29.834 29.460 0.033 0.000 1.149 30 W HN 0.429 nan 8.180 nan 0.000 0.562 31 T N -0.801 113.861 114.554 0.180 0.000 2.900 31 T HA 0.088 4.437 4.350 -0.002 0.000 0.307 31 T C 1.169 175.971 174.700 0.170 0.000 1.065 31 T CA -0.423 61.750 62.100 0.121 0.000 1.105 31 T CB 1.153 70.043 68.868 0.037 0.000 0.979 31 T HN 0.595 nan 8.240 nan 0.000 0.544 32 K N 0.842 121.341 120.400 0.164 0.000 2.103 32 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 32 K C 2.298 179.069 176.600 0.285 0.000 1.048 32 K CA 1.619 58.034 56.287 0.214 0.000 0.930 32 K CB -0.159 32.461 32.500 0.200 0.000 0.716 32 K HN 0.683 nan 8.250 nan 0.000 0.444 33 Q N 0.067 119.996 119.800 0.215 0.000 2.050 33 Q HA -0.109 4.229 4.340 -0.002 0.000 0.202 33 Q C 2.022 178.027 176.000 0.007 0.000 0.980 33 Q CA 1.923 57.744 55.803 0.030 0.000 0.840 33 Q CB -0.330 28.332 28.738 -0.126 0.000 0.898 33 Q HN 0.414 nan 8.270 nan 0.000 0.424 34 A N 0.440 123.239 122.820 -0.034 0.000 1.902 34 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 34 A C 2.126 179.871 177.584 0.268 0.000 1.181 34 A CA 1.298 53.262 52.037 -0.122 0.000 0.623 34 A CB -0.742 18.097 19.000 -0.268 0.000 0.818 34 A HN 0.351 nan 8.150 nan 0.000 0.443 35 I N -0.598 120.170 120.570 0.330 0.000 2.163 35 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 35 I C 2.462 178.666 176.117 0.144 0.000 1.085 35 I CA 1.286 62.738 61.300 0.254 0.000 1.347 35 I CB -0.515 37.574 38.000 0.149 0.000 1.044 35 I HN 0.369 nan 8.210 nan 0.000 0.408 36 C N 0.863 120.273 119.300 0.183 0.000 2.450 36 C HA -0.028 4.431 4.460 -0.002 0.000 0.279 36 C C 2.977 178.072 174.990 0.175 0.000 1.335 36 C CA 0.842 59.989 59.018 0.216 0.000 1.749 36 C CB -1.641 26.306 27.740 0.346 0.000 1.963 36 C HN 0.676 nan 8.230 nan 0.000 0.501 37 G N 0.130 109.020 108.800 0.150 0.000 2.418 37 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 37 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 37 G C 1.622 176.546 174.900 0.039 0.000 1.158 37 G CA 0.999 46.196 45.100 0.162 0.000 0.771 37 G HN 0.545 nan 8.290 nan 0.000 0.545 38 M N -0.135 119.404 119.600 -0.102 0.000 2.132 38 M HA 0.126 4.605 4.480 -0.002 0.000 0.263 38 M C 2.441 178.540 176.300 -0.334 0.000 1.065 38 M CA 1.075 56.004 55.300 -0.619 0.000 1.122 38 M CB -0.158 32.031 32.600 -0.684 0.000 1.365 38 M HN 0.192 nan 8.290 nan 0.000 0.411 39 L N -0.166 120.970 121.223 -0.145 0.000 2.042 39 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 39 L C 2.593 179.494 176.870 0.052 0.000 1.076 39 L CA 1.412 56.178 54.840 -0.123 0.000 0.749 39 L CB -1.402 40.546 42.059 -0.185 0.000 0.893 39 L HN 0.516 nan 8.230 nan 0.000 0.432 40 G N -0.375 108.531 108.800 0.177 0.000 2.442 40 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.219 40 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.219 40 G C 1.424 176.391 174.900 0.112 0.000 1.141 40 G CA 0.876 46.105 45.100 0.215 0.000 0.763 40 G HN 0.380 nan 8.290 nan 0.000 0.554 41 N N 0.160 118.881 118.700 0.034 0.000 2.135 41 N HA -0.024 4.714 4.740 -0.002 0.000 0.186 41 N C 2.409 177.923 175.510 0.008 0.000 1.027 41 N CA 1.068 54.144 53.050 0.044 0.000 0.849 41 N CB -0.228 38.326 38.487 0.111 0.000 1.002 41 N HN 0.301 nan 8.380 nan 0.000 0.425 42 M N 1.087 120.648 119.600 -0.066 0.000 2.202 42 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 42 M C 2.347 178.631 176.300 -0.028 0.000 1.063 42 M CA 1.329 56.576 55.300 -0.087 0.000 1.097 42 M CB -0.276 32.226 32.600 -0.162 0.000 1.382 42 M HN 0.179 nan 8.290 nan 0.000 0.413 43 Q N 0.105 119.928 119.800 0.037 0.000 2.084 43 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 43 Q C 1.895 177.935 176.000 0.067 0.000 0.978 43 Q CA 2.033 57.897 55.803 0.101 0.000 0.844 43 Q CB 0.082 28.971 28.738 0.252 0.000 0.898 43 Q HN 0.413 nan 8.270 nan 0.000 0.426 44 S N 0.548 116.280 115.700 0.053 0.000 2.387 44 S HA -0.098 4.370 4.470 -0.002 0.000 0.226 44 S C 1.635 176.255 174.600 0.034 0.000 1.026 44 S CA 1.004 59.224 58.200 0.033 0.000 0.972 44 S CB -0.115 63.103 63.200 0.029 0.000 0.814 44 S HN 0.398 nan 8.310 nan 0.000 0.477 45 E N 1.379 121.594 120.200 0.024 0.000 2.047 45 E HA -0.043 4.305 4.350 -0.002 0.000 0.191 45 E C 1.752 178.372 176.600 0.033 0.000 0.987 45 E CA 1.488 57.896 56.400 0.014 0.000 0.799 45 E CB -0.150 29.533 29.700 -0.028 0.000 0.752 45 E HN 0.628 nan 8.360 nan 0.000 0.449 46 S N -1.532 114.180 115.700 0.020 0.000 2.911 46 S HA 0.011 4.479 4.470 -0.002 0.000 0.261 46 S C 0.493 175.126 174.600 0.054 0.000 1.021 46 S CA 0.526 58.735 58.200 0.015 0.000 1.222 46 S CB -0.094 63.045 63.200 -0.102 0.000 1.171 46 S HN 0.118 nan 8.310 nan 0.000 0.669 47 T N 1.885 116.493 114.554 0.090 0.000 3.897 47 T HA -0.269 4.079 4.350 -0.002 0.000 0.353 47 T C 0.528 175.233 174.700 0.009 0.000 0.758 47 T CA 0.853 63.003 62.100 0.082 0.000 1.883 47 T CB -3.021 65.933 68.868 0.145 0.000 1.849 47 T HN 1.489 nan 8.240 nan 0.000 0.791 48 I N -2.443 118.101 120.570 -0.042 0.000 6.379 48 I HA -0.224 3.945 4.170 -0.002 0.000 0.126 48 I C 0.283 176.336 176.117 -0.106 0.000 1.821 48 I CA 0.850 62.083 61.300 -0.111 0.000 2.063 48 I CB -1.908 35.986 38.000 -0.176 0.000 3.472 48 I HN 0.650 nan 8.210 nan 0.000 0.177 49 N N 2.323 120.959 118.700 -0.107 0.000 2.479 49 N HA 0.370 5.109 4.740 -0.002 0.000 0.261 49 N C -1.611 173.782 175.510 -0.195 0.000 0.979 49 N CA -2.285 50.697 53.050 -0.114 0.000 0.930 49 N CB 1.782 40.217 38.487 -0.087 0.000 1.172 49 N HN -0.155 nan 8.380 nan 0.000 0.499 50 P HA 0.062 nan 4.420 nan 0.000 0.226 50 P C 0.943 178.025 177.300 -0.363 0.000 1.153 50 P CA 0.696 63.646 63.100 -0.249 0.000 0.777 50 P CB 0.244 31.858 31.700 -0.144 0.000 0.794 51 G N -1.001 107.672 108.800 -0.211 0.000 2.985 51 G HA2 0.048 4.006 3.960 -0.002 0.000 0.209 51 G HA3 0.048 4.006 3.960 -0.002 0.000 0.209 51 G C 0.152 174.981 174.900 -0.118 0.000 1.165 51 G CA -0.131 44.922 45.100 -0.078 0.000 0.776 51 G HN 0.247 nan 8.290 nan 0.000 0.541 52 L N 0.894 121.902 121.223 -0.358 0.000 2.290 52 L HA 0.548 4.886 4.340 -0.002 0.000 0.284 52 L C -0.700 176.062 176.870 -0.179 0.000 1.078 52 L CA -1.079 53.646 54.840 -0.191 0.000 0.815 52 L CB 0.729 42.674 42.059 -0.190 0.000 1.162 52 L HN 0.134 nan 8.230 nan 0.000 0.435 53 W N 3.927 125.286 121.300 0.099 0.000 2.438 53 W HA 0.357 5.012 4.660 -0.008 0.000 0.324 53 W C 0.112 176.700 176.519 0.115 0.000 1.119 53 W CA -0.286 57.193 57.345 0.224 0.000 1.221 53 W CB 0.746 30.357 29.460 0.252 0.000 1.253 53 W HN 0.449 nan 8.180 nan 0.000 0.555 54 Q N 2.598 122.611 119.800 0.355 0.000 2.304 54 Q HA -0.150 4.188 4.340 -0.002 0.000 0.315 54 Q C 0.477 176.621 176.000 0.240 0.000 1.075 54 Q CA 1.304 57.257 55.803 0.250 0.000 0.988 54 Q CB -0.127 28.742 28.738 0.218 0.000 1.146 54 Q HN 0.759 nan 8.270 nan 0.000 0.383 55 N N 2.633 121.461 118.700 0.214 0.000 2.778 55 N HA -0.261 4.477 4.740 -0.002 0.000 0.249 55 N C -0.426 175.185 175.510 0.168 0.000 1.069 55 N CA 0.585 53.749 53.050 0.190 0.000 0.831 55 N CB -1.130 37.440 38.487 0.138 0.000 1.142 55 N HN 0.739 nan 8.380 nan 0.000 0.573 56 L N -2.080 119.238 121.223 0.159 0.000 4.040 56 L HA -0.233 4.105 4.340 -0.002 0.000 0.410 56 L C -0.091 176.837 176.870 0.098 0.000 1.187 56 L CA 0.771 55.675 54.840 0.107 0.000 0.956 56 L CB -1.246 40.833 42.059 0.032 0.000 2.022 56 L HN 0.328 nan 8.230 nan 0.000 0.897 57 D N 1.855 122.336 120.400 0.135 0.000 2.563 57 D HA 0.136 4.775 4.640 -0.002 0.000 0.222 57 D C 0.621 176.804 176.300 -0.195 0.000 1.145 57 D CA -0.045 53.966 54.000 0.017 0.000 1.001 57 D CB 0.349 41.188 40.800 0.066 0.000 1.049 57 D HN 0.321 nan 8.370 nan 0.000 0.515 58 E N 1.149 121.096 120.200 -0.421 0.000 2.480 58 E HA 0.239 4.588 4.350 -0.002 0.000 0.258 58 E C 1.054 176.975 176.600 -1.132 0.000 0.984 58 E CA 0.682 56.405 56.400 -1.129 0.000 0.930 58 E CB 0.195 29.553 29.700 -0.570 0.000 0.936 58 E HN 0.622 nan 8.360 nan 0.000 0.466 59 G N 4.069 111.661 108.800 -2.014 0.000 2.175 59 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.244 59 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.244 59 G C 0.124 174.691 174.900 -0.555 0.000 0.982 59 G CA 0.157 44.637 45.100 -1.033 0.000 0.641 59 G HN 0.611 nan 8.290 nan 0.000 0.527 60 N N 1.503 119.936 118.700 -0.445 0.000 2.521 60 N HA 0.369 5.107 4.740 -0.002 0.000 0.236 60 N C 1.600 177.267 175.510 0.262 0.000 1.067 60 N CA 0.599 53.636 53.050 -0.022 0.000 0.939 60 N CB 0.674 39.182 38.487 0.034 0.000 1.201 60 N HN 0.375 nan 8.380 nan 0.000 0.511 61 T N -1.160 113.520 114.554 0.211 0.000 3.148 61 T HA -0.065 4.284 4.350 -0.002 0.000 0.253 61 T C 1.527 176.331 174.700 0.174 0.000 1.134 61 T CA 0.637 62.893 62.100 0.260 0.000 1.051 61 T CB -0.229 68.709 68.868 0.117 0.000 0.959 61 T HN 0.333 nan 8.240 nan 0.000 0.525 62 S N 0.225 116.013 115.700 0.147 0.000 2.527 62 S HA 0.316 4.785 4.470 -0.002 0.000 0.222 62 S C 0.661 175.347 174.600 0.143 0.000 0.985 62 S CA -0.521 57.749 58.200 0.116 0.000 0.921 62 S CB -0.406 62.842 63.200 0.080 0.000 0.772 62 S HN 0.522 nan 8.310 nan 0.000 0.529 63 L N 0.199 121.544 121.223 0.203 0.000 2.391 63 L HA 0.665 5.004 4.340 -0.002 0.000 0.266 63 L C 1.048 178.072 176.870 0.256 0.000 1.035 63 L CA -1.052 53.914 54.840 0.210 0.000 0.877 63 L CB 0.413 42.607 42.059 0.225 0.000 1.504 63 L HN 0.256 nan 8.230 nan 0.000 0.503 64 G N -0.375 108.567 108.800 0.236 0.000 2.483 64 G HA2 0.370 4.328 3.960 -0.002 0.000 0.248 64 G HA3 0.370 4.328 3.960 -0.002 0.000 0.248 64 G C -1.453 173.614 174.900 0.279 0.000 1.248 64 G CA 0.121 45.355 45.100 0.225 0.000 0.838 64 G HN 0.359 nan 8.290 nan 0.000 0.566 65 F N 0.767 120.749 119.950 0.055 0.000 2.619 65 F HA 0.600 5.128 4.527 0.002 0.000 0.308 65 F C 0.427 176.245 175.800 0.030 0.000 1.097 65 F CA 0.720 58.643 58.000 -0.128 0.000 0.953 65 F CB 1.680 40.416 39.000 -0.439 0.000 1.287 65 F HN 1.384 nan 8.300 nan 0.000 0.446 66 G N 3.908 112.001 108.800 -1.179 0.000 2.725 66 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.220 66 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.220 66 G C 0.348 175.029 174.900 -0.366 0.000 1.357 66 G CA -0.306 44.300 45.100 -0.822 0.000 0.866 66 G HN 1.024 nan 8.290 nan 0.000 0.548 67 L N -0.145 120.928 121.223 -0.251 0.000 2.013 67 L HA -0.112 4.226 4.340 -0.002 0.000 0.212 67 L C 2.910 179.597 176.870 -0.305 0.000 1.073 67 L CA 2.441 57.130 54.840 -0.251 0.000 0.753 67 L CB -0.653 41.289 42.059 -0.195 0.000 0.890 67 L HN 1.022 nan 8.230 nan 0.000 0.432 68 V N -4.752 114.840 119.914 -0.537 0.000 3.621 68 V HA 0.168 4.286 4.120 -0.002 0.000 0.285 68 V C 0.527 176.402 176.094 -0.364 0.000 1.346 68 V CA -0.425 61.596 62.300 -0.464 0.000 1.104 68 V CB 0.080 31.561 31.823 -0.570 0.000 0.913 68 V HN 0.504 nan 8.190 nan 0.000 0.432 69 Q N -0.051 119.577 119.800 -0.286 0.000 2.459 69 Q HA -0.190 4.149 4.340 -0.002 0.000 0.322 69 Q C -0.502 175.493 176.000 -0.009 0.000 1.427 69 Q CA 0.860 56.616 55.803 -0.079 0.000 0.861 69 Q CB -1.522 27.201 28.738 -0.025 0.000 1.137 69 Q HN 0.868 nan 8.270 nan 0.000 0.394 70 W N 0.859 122.195 121.300 0.061 0.000 2.443 70 W HA 0.032 4.693 4.660 0.000 0.000 0.335 70 W C 0.470 177.046 176.519 0.096 0.000 1.382 70 W CA 0.699 58.096 57.345 0.087 0.000 1.305 70 W CB 0.310 29.851 29.460 0.136 0.000 1.283 70 W HN 0.079 nan 8.180 nan 0.000 0.567 71 T N 5.513 120.216 114.554 0.248 0.000 2.965 71 T HA 0.220 4.569 4.350 -0.002 0.000 0.306 71 T C -2.036 172.744 174.700 0.132 0.000 0.991 71 T CA -1.029 61.174 62.100 0.171 0.000 1.001 71 T CB 2.049 70.982 68.868 0.108 0.000 0.984 71 T HN 0.117 nan 8.240 nan 0.000 0.446 72 P HA 0.331 nan 4.420 nan 0.000 0.275 72 P C 0.932 178.345 177.300 0.190 0.000 1.228 72 P CA -0.441 62.746 63.100 0.146 0.000 0.786 72 P CB 0.845 32.607 31.700 0.104 0.000 0.927 73 A N 3.186 126.134 122.820 0.213 0.000 1.958 73 A HA -0.254 4.065 4.320 -0.002 0.000 0.221 73 A C 2.277 179.922 177.584 0.101 0.000 1.178 73 A CA 2.633 54.798 52.037 0.214 0.000 0.642 73 A CB -1.738 17.344 19.000 0.137 0.000 0.816 73 A HN 0.712 nan 8.150 nan 0.000 0.453 74 S N 0.246 115.976 115.700 0.051 0.000 2.402 74 S HA -0.307 4.162 4.470 -0.002 0.000 0.233 74 S C 1.606 176.198 174.600 -0.014 0.000 1.030 74 S CA 1.652 59.840 58.200 -0.020 0.000 1.003 74 S CB -1.162 62.035 63.200 -0.006 0.000 0.813 74 S HN 0.752 nan 8.310 nan 0.000 0.477 75 N N 0.266 118.999 118.700 0.055 0.000 2.061 75 N HA -0.200 4.538 4.740 -0.002 0.000 0.193 75 N C 1.705 177.204 175.510 -0.019 0.000 1.030 75 N CA 1.929 55.015 53.050 0.059 0.000 0.856 75 N CB -0.298 38.279 38.487 0.151 0.000 1.023 75 N HN 0.716 nan 8.380 nan 0.000 0.424 76 Y N 1.010 121.190 120.300 -0.200 0.000 2.262 76 Y HA 0.108 4.657 4.550 -0.001 0.000 0.295 76 Y C 2.069 177.858 175.900 -0.186 0.000 1.121 76 Y CA 0.711 58.556 58.100 -0.425 0.000 1.144 76 Y CB -0.057 37.905 38.460 -0.830 0.000 1.043 76 Y HN -0.067 nan 8.280 nan 0.000 0.528 77 I N 1.122 121.426 120.570 -0.444 0.000 2.226 77 I HA -0.339 3.830 4.170 -0.002 0.000 0.245 77 I C 1.817 177.682 176.117 -0.421 0.000 1.100 77 I CA 1.901 62.841 61.300 -0.600 0.000 1.374 77 I CB -0.596 37.055 38.000 -0.581 0.000 1.057 77 I HN 0.371 nan 8.210 nan 0.000 0.413 78 N N -0.136 118.409 118.700 -0.258 0.000 2.094 78 N HA -0.290 4.448 4.740 -0.002 0.000 0.191 78 N C 1.700 177.095 175.510 -0.191 0.000 1.023 78 N CA 1.669 54.610 53.050 -0.181 0.000 0.857 78 N CB -0.310 38.118 38.487 -0.098 0.000 1.013 78 N HN 0.423 nan 8.380 nan 0.000 0.426 79 W N 1.947 123.007 121.300 -0.400 0.000 2.355 79 W HA -0.095 4.564 4.660 -0.000 0.000 0.309 79 W C 2.453 178.710 176.519 -0.437 0.000 1.206 79 W CA 1.722 58.800 57.345 -0.445 0.000 1.284 79 W CB -0.372 28.741 29.460 -0.578 0.000 1.145 79 W HN 0.019 nan 8.180 nan 0.000 0.502 80 A N 0.854 123.405 122.820 -0.449 0.000 1.883 80 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 80 A C 1.908 179.221 177.584 -0.452 0.000 1.186 80 A CA 2.094 53.800 52.037 -0.551 0.000 0.624 80 A CB -1.178 17.540 19.000 -0.471 0.000 0.822 80 A HN 0.442 nan 8.150 nan 0.000 0.444 81 N N 0.352 118.847 118.700 -0.341 0.000 2.104 81 N HA -0.102 4.636 4.740 -0.002 0.000 0.190 81 N C 1.941 177.294 175.510 -0.262 0.000 1.024 81 N CA 1.698 54.603 53.050 -0.241 0.000 0.853 81 N CB -0.500 37.871 38.487 -0.194 0.000 1.008 81 N HN 0.453 nan 8.380 nan 0.000 0.424 82 S N 0.748 116.259 115.700 -0.316 0.000 2.402 82 S HA -0.021 4.447 4.470 -0.002 0.000 0.229 82 S C 1.561 175.952 174.600 -0.348 0.000 1.021 82 S CA 0.745 58.774 58.200 -0.286 0.000 0.974 82 S CB 0.018 63.068 63.200 -0.250 0.000 0.800 82 S HN 0.341 nan 8.310 nan 0.000 0.484 83 Q N 0.002 119.476 119.800 -0.544 0.000 2.403 83 Q HA 0.190 4.528 4.340 -0.002 0.000 0.203 83 Q C 1.289 177.078 176.000 -0.351 0.000 0.932 83 Q CA 0.526 55.998 55.803 -0.551 0.000 0.945 83 Q CB 0.144 28.274 28.738 -1.013 0.000 1.045 83 Q HN 0.631 nan 8.270 nan 0.000 0.511 84 G N 1.113 109.744 108.800 -0.282 0.000 2.147 84 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.244 84 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.244 84 G C -0.103 174.703 174.900 -0.158 0.000 1.005 84 G CA 0.115 45.108 45.100 -0.178 0.000 0.713 84 G HN 0.257 nan 8.290 nan 0.000 0.515 85 L N 0.964 122.064 121.223 -0.205 0.000 2.331 85 L HA 0.562 4.901 4.340 -0.002 0.000 0.275 85 L C -1.714 175.106 176.870 -0.082 0.000 1.022 85 L CA -2.527 52.234 54.840 -0.133 0.000 0.812 85 L CB 1.857 43.822 42.059 -0.156 0.000 1.257 85 L HN -0.077 nan 8.230 nan 0.000 0.435 86 P HA 0.009 nan 4.420 nan 0.000 0.276 86 P C -0.334 176.963 177.300 -0.005 0.000 1.235 86 P CA -0.174 62.904 63.100 -0.036 0.000 0.772 86 P CB 0.521 32.187 31.700 -0.057 0.000 0.871 87 Y N 2.540 122.824 120.300 -0.027 0.000 2.337 87 Y HA 0.125 4.667 4.550 -0.012 0.000 0.293 87 Y C 1.068 177.134 175.900 0.277 0.000 1.123 87 Y CA 0.637 58.747 58.100 0.017 0.000 1.201 87 Y CB -0.206 38.127 38.460 -0.212 0.000 1.011 87 Y HN 0.116 nan 8.280 nan 0.000 0.545 88 K N 2.703 122.704 120.400 -0.665 0.000 2.222 88 K HA 0.112 4.430 4.320 -0.002 0.000 0.243 88 K C -1.050 175.501 176.600 -0.081 0.000 1.160 88 K CA -0.102 56.014 56.287 -0.286 0.000 1.090 88 K CB -0.593 31.616 32.500 -0.486 0.000 1.694 88 K HN 0.431 nan 8.250 nan 0.000 0.361 89 N N 3.562 122.280 118.700 0.031 0.000 2.521 89 N HA -0.002 4.737 4.740 -0.002 0.000 0.269 89 N C 0.296 175.798 175.510 -0.013 0.000 1.079 89 N CA -0.278 52.764 53.050 -0.013 0.000 0.980 89 N CB 1.284 39.767 38.487 -0.006 0.000 1.667 89 N HN 0.242 nan 8.380 nan 0.000 0.498 90 M N 2.972 122.513 119.600 -0.099 0.000 2.082 90 M HA -0.106 4.372 4.480 -0.002 0.000 0.258 90 M C 0.775 176.999 176.300 -0.126 0.000 1.071 90 M CA 2.147 57.354 55.300 -0.154 0.000 1.103 90 M CB -0.453 31.954 32.600 -0.323 0.000 1.307 90 M HN 0.563 nan 8.290 nan 0.000 0.409 91 D N -0.489 119.847 120.400 -0.106 0.000 2.144 91 D HA -0.103 4.536 4.640 -0.002 0.000 0.199 91 D C 2.067 178.370 176.300 0.004 0.000 0.984 91 D CA 1.684 55.611 54.000 -0.121 0.000 0.834 91 D CB -0.412 40.403 40.800 0.025 0.000 0.955 91 D HN 0.408 nan 8.370 nan 0.000 0.465 92 S N 0.612 116.369 115.700 0.095 0.000 2.370 92 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 92 S C 1.796 176.589 174.600 0.322 0.000 1.033 92 S CA 1.010 59.358 58.200 0.246 0.000 1.011 92 S CB -0.196 63.163 63.200 0.266 0.000 0.852 92 S HN 0.402 nan 8.310 nan 0.000 0.457 93 E N 0.871 121.161 120.200 0.149 0.000 2.107 93 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 93 E C 2.013 178.688 176.600 0.124 0.000 0.982 93 E CA 0.704 57.106 56.400 0.004 0.000 0.809 93 E CB -0.257 29.441 29.700 -0.003 0.000 0.756 93 E HN 0.418 nan 8.360 nan 0.000 0.459 94 L N 0.944 122.170 121.223 0.004 0.000 2.093 94 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 94 L C 2.291 179.218 176.870 0.094 0.000 1.085 94 L CA 1.202 56.000 54.840 -0.070 0.000 0.755 94 L CB -0.275 41.501 42.059 -0.472 0.000 0.904 94 L HN 0.034 nan 8.230 nan 0.000 0.435 95 K N -0.262 120.245 120.400 0.178 0.000 2.097 95 K HA -0.208 4.111 4.320 -0.002 0.000 0.206 95 K C 2.194 178.974 176.600 0.300 0.000 1.049 95 K CA 1.022 57.518 56.287 0.350 0.000 0.933 95 K CB -0.121 32.655 32.500 0.459 0.000 0.717 95 K HN 0.025 nan 8.250 nan 0.000 0.442 96 R N 1.754 122.296 120.500 0.070 0.000 2.091 96 R HA -0.075 4.264 4.340 -0.002 0.000 0.238 96 R C 1.809 178.186 176.300 0.129 0.000 1.136 96 R CA 1.479 57.323 56.100 -0.426 0.000 0.959 96 R CB -0.554 29.428 30.300 -0.529 0.000 0.856 96 R HN 0.175 nan 8.270 nan 0.000 0.437 97 I N -0.145 120.635 120.570 0.351 0.000 2.226 97 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 97 I C 2.144 178.511 176.117 0.417 0.000 1.100 97 I CA 1.305 62.906 61.300 0.502 0.000 1.374 97 I CB -0.248 38.007 38.000 0.425 0.000 1.057 97 I HN 0.148 nan 8.210 nan 0.000 0.413 98 I N -0.418 120.359 120.570 0.344 0.000 2.286 98 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 98 I C 2.442 178.722 176.117 0.272 0.000 1.115 98 I CA 1.615 63.106 61.300 0.319 0.000 1.392 98 I CB -0.352 37.838 38.000 0.317 0.000 1.065 98 I HN 0.401 nan 8.210 nan 0.000 0.418 99 W N 2.133 123.495 121.300 0.104 0.000 2.358 99 W HA -0.215 4.447 4.660 0.002 0.000 0.303 99 W C 2.348 178.894 176.519 0.044 0.000 1.208 99 W CA 1.651 59.040 57.345 0.074 0.000 1.274 99 W CB -0.042 29.417 29.460 -0.002 0.000 1.138 99 W HN 0.054 nan 8.180 nan 0.000 0.515 100 E N -0.261 120.180 120.200 0.402 0.000 2.077 100 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 100 E C 2.098 178.734 176.600 0.060 0.000 0.989 100 E CA 2.015 58.607 56.400 0.319 0.000 0.800 100 E CB -0.551 29.550 29.700 0.669 0.000 0.746 100 E HN 0.147 nan 8.360 nan 0.000 0.452 101 V N 2.115 121.915 119.914 -0.190 0.000 2.287 101 V HA -0.295 3.823 4.120 -0.002 0.000 0.248 101 V C 1.956 177.883 176.094 -0.279 0.000 1.053 101 V CA 1.743 63.702 62.300 -0.568 0.000 1.027 101 V CB -0.518 30.895 31.823 -0.685 0.000 0.646 101 V HN 0.322 nan 8.190 nan 0.000 0.447 102 N N 0.604 119.184 118.700 -0.200 0.000 2.244 102 N HA -0.110 4.628 4.740 -0.002 0.000 0.183 102 N C 1.235 176.595 175.510 -0.249 0.000 1.016 102 N CA 1.544 54.482 53.050 -0.187 0.000 0.866 102 N CB -0.239 38.173 38.487 -0.125 0.000 0.980 102 N HN 0.627 nan 8.380 nan 0.000 0.430 103 N N 0.504 118.975 118.700 -0.381 0.000 2.203 103 N HA 0.031 4.769 4.740 -0.002 0.000 0.207 103 N C -0.587 174.781 175.510 -0.238 0.000 1.130 103 N CA -0.184 52.610 53.050 -0.427 0.000 0.861 103 N CB 0.285 38.226 38.487 -0.911 0.000 1.005 103 N HN -0.003 nan 8.380 nan 0.000 0.507 104 N N 0.908 119.535 118.700 -0.121 0.000 2.688 104 N HA -0.230 4.508 4.740 -0.002 0.000 0.258 104 N C -1.110 174.446 175.510 0.076 0.000 1.016 104 N CA 0.611 53.676 53.050 0.025 0.000 0.747 104 N CB -0.939 37.559 38.487 0.019 0.000 0.895 104 N HN 0.410 nan 8.380 nan 0.000 0.543 105 A N 0.306 123.193 122.820 0.112 0.000 2.299 105 A HA 0.706 5.024 4.320 -0.002 0.000 0.332 105 A C 1.119 178.864 177.584 0.268 0.000 1.131 105 A CA 0.798 52.941 52.037 0.177 0.000 0.844 105 A CB 1.026 20.165 19.000 0.231 0.000 1.251 105 A HN 0.612 nan 8.150 nan 0.000 0.486 106 Q N -0.861 119.023 119.800 0.139 0.000 3.582 106 Q HA -0.174 4.165 4.340 -0.002 0.000 0.212 106 Q C 0.066 175.966 176.000 -0.166 0.000 2.682 106 Q CA 2.350 58.106 55.803 -0.079 0.000 0.372 106 Q CB -1.434 27.163 28.738 -0.235 0.000 0.312 106 Q HN 0.869 nan 8.270 nan 0.000 0.562 107 W N 2.326 123.492 121.300 -0.222 0.000 2.253 107 W HA 0.484 5.142 4.660 -0.003 0.000 0.322 107 W C -0.368 176.046 176.519 -0.175 0.000 1.342 107 W CA 0.122 57.291 57.345 -0.293 0.000 1.218 107 W CB -0.024 29.285 29.460 -0.252 0.000 1.205 107 W HN 0.312 nan 8.180 nan 0.000 0.551 108 I N 6.302 126.607 120.570 -0.442 0.000 2.406 108 I HA 0.017 4.185 4.170 -0.002 0.000 0.290 108 I C 0.370 176.270 176.117 -0.361 0.000 0.999 108 I CA -0.770 60.378 61.300 -0.253 0.000 1.124 108 I CB 1.399 39.267 38.000 -0.221 0.000 1.289 108 I HN 0.304 nan 8.210 nan 0.000 0.441 109 N N 7.287 125.962 118.700 -0.042 0.000 2.549 109 N HA 0.168 4.907 4.740 -0.002 0.000 0.267 109 N C 0.216 175.704 175.510 -0.036 0.000 1.182 109 N CA 0.285 53.368 53.050 0.054 0.000 1.019 109 N CB 0.386 39.000 38.487 0.211 0.000 1.380 109 N HN 0.624 nan 8.380 nan 0.000 0.505 110 L N 1.860 123.005 121.223 -0.130 0.000 2.616 110 L HA 0.279 4.617 4.340 -0.002 0.000 0.229 110 L C 1.127 177.963 176.870 -0.056 0.000 1.110 110 L CA 0.073 54.851 54.840 -0.103 0.000 0.884 110 L CB 0.256 42.220 42.059 -0.158 0.000 1.115 110 L HN 0.191 nan 8.230 nan 0.000 0.481 111 R N 0.007 120.494 120.500 -0.021 0.000 2.662 111 R HA 0.122 4.460 4.340 -0.002 0.000 0.396 111 R C -0.398 175.945 176.300 0.072 0.000 1.096 111 R CA -0.125 55.988 56.100 0.022 0.000 1.081 111 R CB -0.109 30.204 30.300 0.022 0.000 1.382 111 R HN 0.013 nan 8.270 nan 0.000 0.580 112 D N 1.366 121.811 120.400 0.075 0.000 2.697 112 D HA -0.221 4.418 4.640 -0.002 0.000 0.235 112 D C -0.757 175.620 176.300 0.127 0.000 1.167 112 D CA 0.996 55.048 54.000 0.088 0.000 0.656 112 D CB -0.615 40.218 40.800 0.056 0.000 1.025 112 D HN 0.346 nan 8.370 nan 0.000 0.419 113 M N 0.883 120.609 119.600 0.210 0.000 2.284 113 M HA 0.277 4.756 4.480 -0.002 0.000 0.281 113 M C -0.371 176.160 176.300 0.385 0.000 1.083 113 M CA -0.473 54.982 55.300 0.260 0.000 0.965 113 M CB 1.611 34.403 32.600 0.320 0.000 1.717 113 M HN 0.119 nan 8.290 nan 0.000 0.479 114 T N 1.025 115.673 114.554 0.156 0.000 2.849 114 T HA 0.292 4.641 4.350 -0.002 0.000 0.284 114 T C 0.743 175.118 174.700 -0.541 0.000 1.004 114 T CA -0.535 61.539 62.100 -0.042 0.000 1.021 114 T CB 0.709 69.544 68.868 -0.055 0.000 1.013 114 T HN 0.577 nan 8.240 nan 0.000 0.527 115 F N 1.339 120.464 119.950 -1.375 0.000 2.126 115 F HA 0.059 4.585 4.527 -0.003 0.000 0.299 115 F C 2.238 177.613 175.800 -0.709 0.000 1.096 115 F CA 1.129 58.203 58.000 -1.544 0.000 1.255 115 F CB -0.760 37.612 39.000 -1.047 0.000 0.997 115 F HN 0.646 nan 8.300 nan 0.000 0.479 116 K N -0.079 120.145 120.400 -0.293 0.000 2.148 116 K HA -0.151 4.167 4.320 -0.002 0.000 0.204 116 K C 1.948 178.425 176.600 -0.204 0.000 1.050 116 K CA 1.450 57.577 56.287 -0.266 0.000 0.942 116 K CB -0.158 32.225 32.500 -0.194 0.000 0.724 116 K HN 0.328 nan 8.250 nan 0.000 0.446 117 E N -0.155 119.958 120.200 -0.145 0.000 2.047 117 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 117 E C 1.804 178.351 176.600 -0.088 0.000 0.987 117 E CA 1.118 57.465 56.400 -0.087 0.000 0.799 117 E CB -0.169 29.517 29.700 -0.023 0.000 0.752 117 E HN 0.312 nan 8.360 nan 0.000 0.449 118 Y N 2.160 122.343 120.300 -0.195 0.000 2.081 118 Y HA -0.246 4.302 4.550 -0.002 0.000 0.280 118 Y C 2.205 177.990 175.900 -0.193 0.000 1.163 118 Y CA 2.072 60.095 58.100 -0.128 0.000 1.135 118 Y CB -0.268 38.102 38.460 -0.151 0.000 0.970 118 Y HN 0.081 nan 8.280 nan 0.000 0.498 119 I N -1.999 118.394 120.570 -0.295 0.000 2.756 119 I HA -0.114 4.054 4.170 -0.002 0.000 0.262 119 I C 1.274 177.174 176.117 -0.362 0.000 1.225 119 I CA 1.295 62.233 61.300 -0.603 0.000 1.472 119 I CB -0.297 36.866 38.000 -1.395 0.000 1.094 119 I HN -0.005 nan 8.210 nan 0.000 0.454 120 K N 1.305 121.546 120.400 -0.266 0.000 2.374 120 K HA 0.274 4.593 4.320 -0.002 0.000 0.196 120 K C 0.667 177.187 176.600 -0.135 0.000 1.023 120 K CA 0.072 56.264 56.287 -0.159 0.000 1.103 120 K CB 0.084 32.508 32.500 -0.127 0.000 0.848 120 K HN 0.288 nan 8.250 nan 0.000 0.528 121 S N 1.366 116.950 115.700 -0.194 0.000 2.548 121 S HA 0.098 4.566 4.470 -0.002 0.000 0.277 121 S C 0.882 175.405 174.600 -0.128 0.000 1.315 121 S CA -0.231 57.871 58.200 -0.163 0.000 1.050 121 S CB 0.591 63.661 63.200 -0.217 0.000 0.918 121 S HN 0.399 nan 8.310 nan 0.000 0.497 122 T N 1.705 116.209 114.554 -0.082 0.000 3.214 122 T HA 0.334 4.683 4.350 -0.002 0.000 0.264 122 T C 0.306 174.962 174.700 -0.073 0.000 1.012 122 T CA -0.490 61.572 62.100 -0.063 0.000 0.901 122 T CB -0.188 68.663 68.868 -0.028 0.000 1.070 122 T HN 0.515 nan 8.240 nan 0.000 0.561 123 K N 2.429 122.780 120.400 -0.081 0.000 2.188 123 K HA 0.285 4.604 4.320 -0.002 0.000 0.246 123 K C 0.879 177.413 176.600 -0.110 0.000 1.026 123 K CA -0.083 56.162 56.287 -0.071 0.000 0.871 123 K CB 0.162 32.637 32.500 -0.041 0.000 1.042 123 K HN 0.448 nan 8.250 nan 0.000 0.509 124 T N -1.338 113.157 114.554 -0.099 0.000 2.903 124 T HA 0.042 4.390 4.350 -0.002 0.000 0.314 124 T C -1.947 172.661 174.700 -0.152 0.000 1.078 124 T CA -1.454 60.553 62.100 -0.156 0.000 1.114 124 T CB 0.679 69.484 68.868 -0.105 0.000 0.987 124 T HN 0.244 nan 8.240 nan 0.000 0.548 125 P HA -0.149 nan 4.420 nan 0.000 0.216 125 P C 1.735 179.031 177.300 -0.006 0.000 1.154 125 P CA 1.158 64.190 63.100 -0.114 0.000 0.865 125 P CB 0.009 31.628 31.700 -0.136 0.000 0.789 126 R N 0.295 120.786 120.500 -0.016 0.000 2.083 126 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 126 R C 2.090 178.416 176.300 0.044 0.000 1.137 126 R CA 1.909 58.023 56.100 0.023 0.000 0.951 126 R CB -0.454 29.852 30.300 0.010 0.000 0.851 126 R HN 0.220 nan 8.270 nan 0.000 0.434 127 E N 0.370 120.587 120.200 0.029 0.000 2.051 127 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 127 E C 2.147 178.817 176.600 0.117 0.000 0.991 127 E CA 1.488 57.920 56.400 0.054 0.000 0.799 127 E CB -0.160 29.558 29.700 0.030 0.000 0.748 127 E HN 0.356 nan 8.360 nan 0.000 0.449 128 L N 0.696 121.993 121.223 0.123 0.000 2.083 128 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 128 L C 2.621 179.736 176.870 0.409 0.000 1.083 128 L CA 0.860 55.868 54.840 0.280 0.000 0.752 128 L CB -0.532 41.581 42.059 0.088 0.000 0.899 128 L HN 0.164 nan 8.230 nan 0.000 0.433 129 A N -0.142 122.825 122.820 0.245 0.000 1.883 129 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 129 A C 2.270 179.975 177.584 0.202 0.000 1.186 129 A CA 1.730 53.897 52.037 0.217 0.000 0.624 129 A CB -0.362 18.721 19.000 0.139 0.000 0.822 129 A HN 0.278 nan 8.150 nan 0.000 0.444 130 M N -0.528 119.161 119.600 0.147 0.000 2.175 130 M HA 0.011 4.490 4.480 -0.002 0.000 0.264 130 M C 2.098 178.448 176.300 0.083 0.000 1.063 130 M CA 1.015 56.371 55.300 0.095 0.000 1.119 130 M CB -1.378 31.258 32.600 0.061 0.000 1.377 130 M HN 0.412 nan 8.290 nan 0.000 0.415 131 I N -0.850 119.811 120.570 0.151 0.000 2.179 131 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 131 I C 2.370 178.484 176.117 -0.005 0.000 1.088 131 I CA 1.257 62.633 61.300 0.126 0.000 1.357 131 I CB -0.501 37.689 38.000 0.318 0.000 1.051 131 I HN 0.075 nan 8.210 nan 0.000 0.409 132 F N 1.118 121.049 119.950 -0.032 0.000 2.146 132 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 132 F C 2.235 177.904 175.800 -0.218 0.000 1.096 132 F CA 1.392 59.250 58.000 -0.237 0.000 1.275 132 F CB -0.167 38.736 39.000 -0.161 0.000 1.008 132 F HN -0.033 nan 8.300 nan 0.000 0.480 133 L N 0.941 122.208 121.223 0.074 0.000 2.012 133 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 133 L C 2.313 179.078 176.870 -0.176 0.000 1.073 133 L CA 2.375 57.205 54.840 -0.016 0.000 0.748 133 L CB -1.393 40.687 42.059 0.034 0.000 0.891 133 L HN 0.116 nan 8.230 nan 0.000 0.431 134 A N -1.878 120.820 122.820 -0.202 0.000 1.968 134 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 134 A C 2.269 179.600 177.584 -0.421 0.000 1.169 134 A CA 1.633 53.521 52.037 -0.247 0.000 0.638 134 A CB -0.527 18.366 19.000 -0.178 0.000 0.812 134 A HN 0.561 nan 8.150 nan 0.000 0.446 135 S N -2.797 112.490 115.700 -0.689 0.000 2.475 135 S HA 0.122 4.590 4.470 -0.002 0.000 0.224 135 S C 1.636 175.522 174.600 -1.190 0.000 1.042 135 S CA 0.769 58.285 58.200 -1.140 0.000 0.935 135 S CB -0.281 61.715 63.200 -2.005 0.000 0.801 135 S HN 0.679 nan 8.310 nan 0.000 0.509 136 Y N 1.726 121.275 120.300 -1.251 0.000 2.472 136 Y HA 0.267 4.815 4.550 -0.003 0.000 0.288 136 Y C 2.151 177.646 175.900 -0.676 0.000 1.154 136 Y CA 0.671 58.128 58.100 -1.073 0.000 1.238 136 Y CB 0.068 37.490 38.460 -1.731 0.000 1.287 136 Y HN -0.026 nan 8.280 nan 0.000 0.524 137 E N 0.846 120.854 120.200 -0.319 0.000 2.021 137 E HA -0.061 4.288 4.350 -0.002 0.000 0.189 137 E C 0.201 176.695 176.600 -0.177 0.000 0.980 137 E CA 1.150 57.471 56.400 -0.132 0.000 0.803 137 E CB -0.186 29.507 29.700 -0.013 0.000 0.766 137 E HN 0.343 nan 8.360 nan 0.000 0.449 138 R N 1.158 121.547 120.500 -0.185 0.000 3.336 138 R HA -0.113 4.226 4.340 -0.002 0.000 0.260 138 R C -2.093 174.148 176.300 -0.099 0.000 1.032 138 R CA 0.263 56.268 56.100 -0.158 0.000 0.693 138 R CB -1.968 28.214 30.300 -0.197 0.000 1.134 138 R HN 0.295 nan 8.270 nan 0.000 0.433 139 P HA 0.142 nan 4.420 nan 0.000 0.274 139 P C 0.763 178.042 177.300 -0.035 0.000 1.256 139 P CA 0.247 63.324 63.100 -0.039 0.000 0.795 139 P CB 0.704 32.391 31.700 -0.021 0.000 1.038 140 A N 1.240 124.048 122.820 -0.021 0.000 1.917 140 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 140 A C 1.271 178.844 177.584 -0.019 0.000 1.182 140 A CA 1.629 53.655 52.037 -0.018 0.000 0.633 140 A CB -1.107 17.890 19.000 -0.007 0.000 0.819 140 A HN 0.704 nan 8.150 nan 0.000 0.448 141 N N -0.018 118.673 118.700 -0.015 0.000 2.462 141 N HA 0.253 4.991 4.740 -0.002 0.000 0.242 141 N C -1.996 173.502 175.510 -0.020 0.000 1.010 141 N CA -2.376 50.664 53.050 -0.016 0.000 0.939 141 N CB 1.423 39.904 38.487 -0.010 0.000 1.127 141 N HN 0.074 nan 8.380 nan 0.000 0.509 142 P HA 0.044 nan 4.420 nan 0.000 0.245 142 P C -0.871 176.417 177.300 -0.020 0.000 1.206 142 P CA 0.413 63.495 63.100 -0.030 0.000 0.781 142 P CB 0.138 31.816 31.700 -0.036 0.000 0.994 143 N N 1.166 119.857 118.700 -0.015 0.000 2.801 143 N HA 0.175 4.914 4.740 -0.002 0.000 0.235 143 N C -0.271 175.235 175.510 -0.007 0.000 1.069 143 N CA -0.177 52.867 53.050 -0.011 0.000 0.946 143 N CB 0.255 38.735 38.487 -0.011 0.000 1.212 143 N HN 0.095 nan 8.380 nan 0.000 0.509 144 Q N 1.284 121.083 119.800 -0.003 0.000 3.048 144 Q HA 0.160 4.499 4.340 -0.002 0.000 0.337 144 Q C -1.928 174.077 176.000 0.008 0.000 0.845 144 Q CA -1.470 54.333 55.803 0.001 0.000 0.942 144 Q CB 1.391 30.132 28.738 0.005 0.000 1.454 144 Q HN 0.403 nan 8.270 nan 0.000 0.392 145 P HA -0.272 nan 4.420 nan 0.000 0.221 145 P C 1.204 178.509 177.300 0.010 0.000 1.145 145 P CA 1.299 64.404 63.100 0.008 0.000 0.795 145 P CB 0.245 31.947 31.700 0.002 0.000 0.775 146 E N 1.599 121.800 120.200 0.002 0.000 2.147 146 E HA -0.246 4.103 4.350 -0.002 0.000 0.199 146 E C 1.883 178.492 176.600 0.014 0.000 1.005 146 E CA 1.206 57.603 56.400 -0.004 0.000 0.810 146 E CB -0.704 28.987 29.700 -0.015 0.000 0.736 146 E HN 0.255 nan 8.360 nan 0.000 0.460 147 R N 0.360 120.879 120.500 0.031 0.000 2.120 147 R HA -0.071 4.267 4.340 -0.002 0.000 0.234 147 R C 2.636 178.979 176.300 0.071 0.000 1.123 147 R CA 1.293 57.428 56.100 0.058 0.000 0.975 147 R CB -0.484 29.857 30.300 0.068 0.000 0.866 147 R HN 0.417 nan 8.270 nan 0.000 0.446 148 G N 1.014 109.848 108.800 0.055 0.000 2.394 148 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.215 148 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.215 148 G C 0.833 175.761 174.900 0.047 0.000 1.165 148 G CA 0.656 45.789 45.100 0.055 0.000 0.784 148 G HN 0.179 nan 8.290 nan 0.000 0.535 149 D N 0.732 121.149 120.400 0.028 0.000 2.104 149 D HA -0.126 4.513 4.640 -0.002 0.000 0.194 149 D C 2.634 178.947 176.300 0.021 0.000 0.994 149 D CA 1.102 55.112 54.000 0.017 0.000 0.830 149 D CB -0.327 40.468 40.800 -0.008 0.000 0.959 149 D HN 0.394 nan 8.370 nan 0.000 0.452 150 Q N 0.453 120.259 119.800 0.010 0.000 2.084 150 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 150 Q C 2.276 178.349 176.000 0.122 0.000 0.978 150 Q CA 1.495 57.294 55.803 -0.006 0.000 0.844 150 Q CB -0.169 28.600 28.738 0.052 0.000 0.898 150 Q HN 0.246 nan 8.270 nan 0.000 0.426 151 A N 1.299 124.228 122.820 0.181 0.000 1.883 151 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 151 A C 1.964 179.677 177.584 0.216 0.000 1.186 151 A CA 1.479 53.659 52.037 0.238 0.000 0.624 151 A CB -0.378 18.717 19.000 0.158 0.000 0.822 151 A HN 0.218 nan 8.150 nan 0.000 0.444 152 E N -1.208 119.070 120.200 0.129 0.000 2.077 152 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 152 E C 1.798 178.472 176.600 0.122 0.000 0.989 152 E CA 1.423 57.894 56.400 0.118 0.000 0.800 152 E CB -0.586 29.152 29.700 0.062 0.000 0.746 152 E HN 0.805 nan 8.360 nan 0.000 0.452 153 Y N 0.230 120.472 120.300 -0.097 0.000 2.053 153 Y HA -0.278 4.270 4.550 -0.002 0.000 0.277 153 Y C 2.132 177.886 175.900 -0.244 0.000 1.159 153 Y CA 2.061 60.002 58.100 -0.265 0.000 1.125 153 Y CB -0.703 37.455 38.460 -0.503 0.000 0.969 153 Y HN 0.030 nan 8.280 nan 0.000 0.492 154 W N -1.496 119.967 121.300 0.272 0.000 2.358 154 W HA -0.249 4.410 4.660 -0.001 0.000 0.303 154 W C 2.405 178.977 176.519 0.088 0.000 1.208 154 W CA 1.362 58.802 57.345 0.158 0.000 1.274 154 W CB -1.029 28.534 29.460 0.171 0.000 1.138 154 W HN 0.157 nan 8.180 nan 0.000 0.515 155 Y N 1.499 121.917 120.300 0.197 0.000 2.256 155 Y HA -0.285 4.264 4.550 -0.003 0.000 0.288 155 Y C 2.558 178.476 175.900 0.031 0.000 1.155 155 Y CA 2.084 60.246 58.100 0.103 0.000 1.203 155 Y CB -0.206 38.298 38.460 0.074 0.000 0.980 155 Y HN -0.136 nan 8.280 nan 0.000 0.530 156 K N -0.386 120.030 120.400 0.027 0.000 2.098 156 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 156 K C 1.375 177.877 176.600 -0.163 0.000 1.051 156 K CA 1.179 57.408 56.287 -0.097 0.000 0.957 156 K CB -0.021 32.417 32.500 -0.103 0.000 0.738 156 K HN 0.313 nan 8.250 nan 0.000 0.447 157 N N 0.350 118.933 118.700 -0.195 0.000 2.373 157 N HA 0.071 4.809 4.740 -0.002 0.000 0.181 157 N C 0.276 175.777 175.510 -0.014 0.000 1.082 157 N CA 0.212 53.149 53.050 -0.189 0.000 0.885 157 N CB 0.539 38.755 38.487 -0.450 0.000 0.977 157 N HN 0.106 nan 8.380 nan 0.000 0.462 158 L N 0.476 121.730 121.223 0.052 0.000 2.387 158 L HA 0.297 4.635 4.340 -0.002 0.000 0.266 158 L C 0.601 177.455 176.870 -0.027 0.000 1.059 158 L CA -0.426 54.452 54.840 0.064 0.000 0.801 158 L CB 1.339 43.468 42.059 0.116 0.000 1.223 158 L HN -0.134 nan 8.230 nan 0.000 0.456 159 S N 0.000 115.687 115.700 -0.021 0.000 2.498 159 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 159 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 159 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517